iterations/neb1_max2_image02_iter28_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 18:15:15
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 3 2.77 13 2.77 25 2.79 18 2.80
29 2.81
8 0.161 0.163 0.001- 16 2.77 15 2.77 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 4 2.77 12 2.77 10 2.77 11 2.77 28 2.79 30 2.80
32 2.80
10 0.911 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 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 1 2.77 13 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 3 2.77 10 2.77 14 2.77 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 31 2.80 29 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 2.77 27 2.79 25 2.79
31 2.81
15 0.411 0.163 0.001- 2 2.77 11 2.77 8 2.77 13 2.77 14 2.77 16 2.77 22 2.80 31 2.80
21 2.80
16 0.161 0.413 0.001- 8 2.77 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 29 2.77 17 2.77 25 2.77 44 2.78
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 2.77 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 22 2.77 27 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 39 2.77 23 2.77 30 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 2.77 31 2.77 39 2.77 20 2.77 23 2.77 24 2.77
21 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 26 2.78
46 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 18 2.77 46 2.77 22 2.77 29 2.78
32 2.78 8 2.80 6 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 2.77 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 27 2.77 17 2.77 26 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 30 2.77 27 2.77 29 2.77 21 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 39 2.77 43 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 2.77 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 45 2.77 41 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 33 2.77 22 2.77 46 2.77 37 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- 62 2.75 18 2.75 36 2.76 19 2.76 25 2.76 38 2.77 42 2.77 43 2.78
44 2.78 45 2.79 60 2.79 64 2.81
42 0.579 0.328 0.157- 29 2.75 31 2.76 48 2.77 37 2.77 44 2.77 33 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 62 2.78 42 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 36 2.77 42 2.77 60 2.77
18 2.78 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 2.79 61 2.82 63 2.82
46 0.078 0.079 0.158- 45 2.76 44 2.76 32 2.76 35 2.77 48 2.77 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 2.80 54 2.81
48 0.828 0.079 0.158- 32 2.77 44 2.77 40 2.77 42 2.77 46 2.77 47 2.77 30 2.77 37 2.77
29 2.78 52 2.80 59 2.80 54 2.80
49 0.412 0.411 0.235- 66 2.74 33 2.76 52 2.77 50 2.77 42 2.78 53 2.79 51 2.79 60 2.79
43 2.80 62 2.82
50 0.412 0.161 0.237- 61 2.76 56 2.76 49 2.77 57 2.77 52 2.78 51 2.78 39 2.80 37 2.80
33 2.81
51 0.160 0.411 0.236- 58 2.76 57 2.77 35 2.77 55 2.78 50 2.78 49 2.79 33 2.79 53 2.79
34 2.80
52 0.662 0.161 0.237- 54 2.76 59 2.77 56 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 49 2.79 55 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 0.910 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 52 2.77 61 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 2.77 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 2.75 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 52 2.77 57 2.77 54 2.77 58 2.77 48 2.80 46 2.80
44 2.81
60 0.664 0.411 0.236- 58 2.75 59 2.76 66 2.76 64 2.77 44 2.77 52 2.78 42 2.79 49 2.79
41 2.79 62 2.81
61 0.411 0.912 0.237- 62 2.73 50 2.76 57 2.77 56 2.77 63 2.77 64 2.77 39 2.80 38 2.80
45 2.82
62 0.411 0.666 0.234- 66 2.09 61 2.73 45 2.74 41 2.75 64 2.75 63 2.75 43 2.78 53 2.80
60 2.81 49 2.82
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 2.80
45 2.82
64 0.661 0.662 0.237- 62 2.75 55 2.75 60 2.77 56 2.77 58 2.77 61 2.77 38 2.80 36 2.81
41 2.81
65 0.536 0.416 0.322- 69 1.06 66 1.62
66 0.457 0.568 0.298- 69 1.09 65 1.62 62 2.09 49 2.74 60 2.76
67 0.249 0.508 0.329- 70 1.00 68 1.55
68 0.103 0.641 0.328- 70 0.99 67 1.55
69 0.433 0.498 0.317- 65 1.06 66 1.09
70 0.150 0.541 0.319- 68 0.99 67 1.00
71 0.598 0.353 0.382-
72 0.343 0.482 0.394-
73 0.485 0.435 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)
0.660903380 0.663032150 0.000629880
0.411100100 0.913009350 0.000527090
0.411009250 0.663095430 0.000531720
0.160824030 0.913084270 0.000787860
0.910951540 0.412885240 0.000662120
0.911219230 0.162687440 0.001011400
0.661132760 0.412847560 0.000664590
0.161059890 0.163096110 0.000781480
0.910931000 0.913004170 0.000963480
0.910644260 0.663164550 0.000524830
0.660912720 0.912899770 0.000759290
0.160859250 0.663066380 0.000463020
0.661105680 0.162675670 0.000871520
0.411162110 0.412786120 0.000574660
0.411106890 0.162792860 0.000896780
0.161015680 0.412851560 0.000540290
0.744514050 0.745844600 0.079743380
0.744852060 0.495594300 0.079606700
0.494593090 0.746161260 0.079541840
0.994603280 0.495848510 0.079447350
0.494681660 0.995825900 0.079926690
0.244926700 0.246242910 0.079941260
0.244614140 0.996405040 0.079591590
0.995060340 0.245853880 0.079943730
0.494655470 0.495809310 0.079380140
0.244444800 0.745904650 0.079462910
0.244614240 0.495778910 0.079324740
0.994571170 0.745690470 0.079628080
0.744851160 0.245530280 0.079827060
0.744494770 0.995795260 0.080016260
0.494647530 0.245882370 0.079852730
0.994854700 0.995444480 0.080208500
0.328593840 0.328730030 0.157571670
0.077843900 0.578572810 0.156720400
0.078255750 0.328609180 0.157593500
0.828041030 0.578290410 0.157206910
0.578108800 0.078884020 0.157842780
0.577986950 0.829008630 0.157581550
0.327920350 0.079206900 0.157698600
0.827793190 0.829380190 0.157468360
0.578806880 0.578588550 0.156863900
0.578828390 0.328385060 0.157140370
0.328320980 0.578772730 0.156496940
0.829131910 0.327764520 0.157374810
0.327104090 0.830799230 0.156741000
0.078025400 0.078956800 0.157785000
0.078155840 0.828762290 0.157614030
0.828288950 0.078670540 0.157896900
0.411706920 0.411039360 0.235274620
0.411715180 0.160955920 0.237018730
0.160095410 0.411424710 0.235761530
0.661888860 0.161464410 0.236941270
0.160931920 0.662688670 0.235010690
0.911052610 0.912005350 0.237125700
0.909504620 0.662708490 0.235545350
0.661140550 0.912167310 0.236991820
0.161338630 0.161300010 0.236976460
0.910982290 0.411714440 0.236659840
0.911530020 0.161519950 0.237104700
0.663629010 0.411250890 0.235557640
0.411340990 0.912419630 0.236736840
0.411487650 0.665848180 0.233748870
0.161496190 0.912341680 0.236837460
0.661443510 0.662082960 0.236598660
0.535520050 0.415601440 0.321891800
0.456768600 0.568410120 0.298213150
0.248760400 0.507759930 0.328588220
0.103085460 0.640779270 0.327927120
0.432690420 0.497747640 0.316555260
0.150481290 0.541492910 0.319389370
0.597839840 0.352789870 0.381953230
0.343103150 0.482192430 0.393687200
0.484507410 0.434641190 0.413456190
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)
0.66090338 0.66303215 0.00062988
0.41110010 0.91300935 0.00052709
0.41100925 0.66309543 0.00053172
0.16082403 0.91308427 0.00078786
0.91095154 0.41288524 0.00066212
0.91121923 0.16268744 0.00101140
0.66113276 0.41284756 0.00066459
0.16105989 0.16309611 0.00078148
0.91093100 0.91300417 0.00096348
0.91064426 0.66316455 0.00052483
0.66091272 0.91289977 0.00075929
0.16085925 0.66306638 0.00046302
0.66110568 0.16267567 0.00087152
0.41116211 0.41278612 0.00057466
0.41110689 0.16279286 0.00089678
0.16101568 0.41285156 0.00054029
0.74451405 0.74584460 0.07974338
0.74485206 0.49559430 0.07960670
0.49459309 0.74616126 0.07954184
0.99460328 0.49584851 0.07944735
0.49468166 0.99582590 0.07992669
0.24492670 0.24624291 0.07994126
0.24461414 0.99640504 0.07959159
0.99506034 0.24585388 0.07994373
0.49465547 0.49580931 0.07938014
0.24444480 0.74590465 0.07946291
0.24461424 0.49577891 0.07932474
0.99457117 0.74569047 0.07962808
0.74485116 0.24553028 0.07982706
0.74449477 0.99579526 0.08001626
0.49464753 0.24588237 0.07985273
0.99485470 0.99544448 0.08020850
0.32859384 0.32873003 0.15757167
0.07784390 0.57857281 0.15672040
0.07825575 0.32860918 0.15759350
0.82804103 0.57829041 0.15720691
0.57810880 0.07888402 0.15784278
0.57798695 0.82900863 0.15758155
0.32792035 0.07920690 0.15769860
0.82779319 0.82938019 0.15746836
0.57880688 0.57858855 0.15686390
0.57882839 0.32838506 0.15714037
0.32832098 0.57877273 0.15649694
0.82913191 0.32776452 0.15737481
0.32710409 0.83079923 0.15674100
0.07802540 0.07895680 0.15778500
0.07815584 0.82876229 0.15761403
0.82828895 0.07867054 0.15789690
0.41170692 0.41103936 0.23527462
0.41171518 0.16095592 0.23701873
0.16009541 0.41142471 0.23576153
0.66188886 0.16146441 0.23694127
0.16093192 0.66268867 0.23501069
0.91105261 0.91200535 0.23712570
0.90950462 0.66270849 0.23554535
0.66114055 0.91216731 0.23699182
0.16133863 0.16130001 0.23697646
0.91098229 0.41171444 0.23665984
0.91153002 0.16151995 0.23710470
0.66362901 0.41125089 0.23555764
0.41134099 0.91241963 0.23673684
0.41148765 0.66584818 0.23374887
0.16149619 0.91234168 0.23683746
0.66144351 0.66208296 0.23659866
0.53552005 0.41560144 0.32189180
0.45676860 0.56841012 0.29821315
0.24876040 0.50775993 0.32858822
0.10308546 0.64077927 0.32792712
0.43269042 0.49774764 0.31655526
0.15048129 0.54149291 0.31938937
0.59783984 0.35278987 0.38195323
0.34310315 0.48219243 0.39368720
0.48450741 0.43464119 0.41345619
position of ions in cartesian coordinates (Angst):
11.00285415 6.36612735 0.01829953
9.61904631 8.76629254 0.01531324
8.23265394 6.36673493 0.01544775
6.84467609 8.76701189 0.02288923
12.38843617 3.96433268 0.01923618
11.00444522 1.56204938 0.02938361
9.61851169 3.96397089 0.01930794
2.68976975 1.56597324 0.02270388
15.16059235 8.76624281 0.02799142
13.77244004 6.36739859 0.01524758
12.38808617 8.76524041 0.02205921
5.45910509 6.36645601 0.01345185
8.23139628 1.56193637 0.02531976
6.84677173 3.96338097 0.01669526
5.46033456 1.56306158 0.02605362
4.07378626 3.96400930 0.01569673
12.38890382 7.16125411 2.31673752
11.00540147 4.75846673 2.31276663
9.61981075 7.16429453 2.31088229
13.77577725 4.76090754 2.30813713
11.00479597 9.56145867 2.32206311
4.08051268 2.36431027 2.32248641
8.23553305 9.56701930 2.31232765
12.39501208 2.36057499 2.32255817
8.23268902 4.76053116 2.30618452
6.84501940 7.16183068 2.30858919
5.46033862 4.76023927 2.30457501
15.16040747 7.15977422 2.31338777
9.61917429 2.35746793 2.31916862
13.77427887 9.56116448 2.32466534
6.84714369 2.36084854 2.31991440
16.54804961 9.55779645 2.33025037
5.46538498 3.15631336 4.57783705
4.07033647 5.55518792 4.55310560
2.68924191 3.15515302 4.57847126
12.38613088 5.55247644 4.56723989
6.84672349 0.75740779 4.58571345
11.00365025 7.95975657 4.57812409
4.07469926 0.76050794 4.58152467
13.77528655 7.96332412 4.57483564
9.62454973 5.55533905 4.55727462
8.23779786 3.15300112 4.56530674
6.84845882 5.55710746 4.54661355
11.00944780 3.14704298 4.57211779
8.23206340 7.97694908 4.55370408
1.30275275 0.75810659 4.58403480
5.46070760 7.95739133 4.57906771
9.61926215 0.75535806 4.58728576
6.84312890 3.94660939 6.83529515
5.45689563 1.54542413 6.88596575
4.05567365 3.95030935 6.84944106
8.23336476 1.55030642 6.88371535
5.45781696 6.36282941 6.82762735
15.15640372 8.75665260 6.88907349
13.75727682 6.36301972 6.84316051
12.38655174 8.75820767 6.88518395
2.68290353 1.54872792 6.88473771
12.38228682 3.95309120 6.87553913
11.00141899 1.55083969 6.88846339
9.63733630 3.94864041 6.84351756
9.61844795 8.76063033 6.87777617
8.25321764 6.39316556 6.79096843
6.84801175 8.75988189 6.88069942
11.00358073 6.35701367 6.87376171
8.24112224 3.99041237 9.35173314
8.21510002 5.45761048 8.66381124
5.57272285 4.87527547 9.54628029
4.69502545 6.15246551 9.52707374
7.55643380 4.77914210 9.19669378
4.67010934 5.19916391 9.27903151
8.58386271 3.38732479 11.09666253
6.47695926 4.62978819 11.43756266
7.78109614 4.17322322 12.01189950
--------------------------------------------------------------------------------------------------------
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 4619 (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) : 0.4219980E+04 (-0.2537841E+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 241,
dipolmoment 0.000000 0.000000 -0.000313 electrons x Angstroem
Tr[quadrupol] -14414.958650
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.002034 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65432618
Ewald energy TEWEN = 352975.21637414
-Hartree energ DENC = -403468.87345044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.32537006
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00140194
eigenvalues EBANDS = 2472.85331742
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4219.97989631 eV
energy without entropy = 4219.97849438 energy(sigma->0) = 4219.97942900
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10960
total energy-change (2. order) :-0.4323579E+04 (-0.3917595E+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 241,
dipolmoment 0.000000 0.000000 -0.000313 electrons x Angstroem
Tr[quadrupol] -14414.958650
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.002034 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65432618
Ewald energy TEWEN = 352975.21637414
-Hartree energ DENC = -403468.87345044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.32537006
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00456856
eigenvalues EBANDS = -1850.72864009
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -103.59889457 eV
energy without entropy = -103.60346313 energy(sigma->0) = -103.60041742
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10248
total energy-change (2. order) :-0.3235799E+03 (-0.3021040E+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 241,
dipolmoment 0.000000 0.000000 -0.000313 electrons x Angstroem
Tr[quadrupol] -14414.958650
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.002034 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65432618
Ewald energy TEWEN = 352975.21637414
-Hartree energ DENC = -403468.87345044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.32537006
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00987470
eigenvalues EBANDS = -2174.31389147
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.17883981 eV
energy without entropy = -427.18871452 energy(sigma->0) = -427.18213138
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10712
total energy-change (2. order) :-0.8545546E+01 (-0.8442708E+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 241,
dipolmoment 0.000000 0.000000 -0.000313 electrons x Angstroem
Tr[quadrupol] -14414.958650
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.002034 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65432618
Ewald energy TEWEN = 352975.21637414
-Hartree energ DENC = -403468.87345044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.32537006
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01117149
eigenvalues EBANDS = -2182.86073403
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.72438558 eV
energy without entropy = -435.73555707 energy(sigma->0) = -435.72810941
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11080
total energy-change (2. order) :-0.2984174E+00 (-0.2975707E+00)
number of electron 674.0000009 magnetization 69.8737868
augmentation part 188.2896149 magnetization 53.5892898
DIPCOR: dipole corrections for dipol
direction 3 min pos 241,
dipolmoment 0.000000 0.000000 -0.000313 electrons x Angstroem
Tr[quadrupol] -14414.958650
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.002034 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98761E+01 rms(broyden)= 0.98757E+01
rms(prec ) = 0.99535E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65432618
Ewald energy TEWEN = 352975.21637414
-Hartree energ DENC = -403468.87345044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.32537006
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01126710
eigenvalues EBANDS = -2183.15924700
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -436.02280294 eV
energy without entropy = -436.03407005 energy(sigma->0) = -436.02655864
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9690
total energy-change (2. order) : 0.4640583E+02 (-0.1110128E+02)
number of electron 674.0000009 magnetization 67.2898452
augmentation part 199.3054478 magnetization 50.6494987
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.825550 electrons x Angstroem
Tr[quadrupol] -14402.433730
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019939 eV
added-field ion interaction 11.883968 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73877E+01 rms(broyden)= 0.73868E+01
rms(prec ) = 0.79566E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8730
0.8730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.51632181
Ewald energy TEWEN = 352975.21637414
-Hartree energ DENC = -402635.86994100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.52634877
PAW double counting = 52001.75382664 -50293.72283312
entropy T*S EENTRO = 0.00795284
eigenvalues EBANDS = -2895.99565961
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.61697620 eV
energy without entropy = -389.62492904 energy(sigma->0) = -389.61962715
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11319
total energy-change (2. order) :-0.4155991E+03 (-0.4360880E+02)
number of electron 674.0000008 magnetization 65.8239396
augmentation part 181.7458267 magnetization 46.0072938
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -6.527299 electrons x Angstroem
Tr[quadrupol] -14421.174118
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.246452 eV
added-field ion interaction -93.961873 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14940E+02 rms(broyden)= 0.14940E+02
rms(prec ) = 0.20201E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5825
1.0235 0.1416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1258.44396700
Ewald energy TEWEN = 352975.21637414
-Hartree energ DENC = -403416.30200273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.79070245
PAW double counting = 55665.58008792 -53988.42227074
entropy T*S EENTRO = -0.00112636
eigenvalues EBANDS = -2385.47245349
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -805.21608850 eV
energy without entropy = -805.21496214 energy(sigma->0) = -805.21571305
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9965
total energy-change (2. order) : 0.3124418E+03 (-0.1082646E+02)
number of electron 674.0000009 magnetization 62.8682893
augmentation part 195.6559122 magnetization 50.8830138
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 1.682925 electrons x Angstroem
Tr[quadrupol] -14418.533713
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.082859 eV
added-field ion interaction 39.289779 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90227E+01 rms(broyden)= 0.90223E+01
rms(prec ) = 0.10112E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6171
1.3718 0.3206 0.1590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1392.85921312
Ewald energy TEWEN = 352975.21637414
-Hartree energ DENC = -403220.55227119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.66197658
PAW double counting = 57546.01386622 -55892.78008782
entropy T*S EENTRO = -0.00705079
eigenvalues EBANDS = -2379.13693684
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -492.77428326 eV
energy without entropy = -492.76723247 energy(sigma->0) = -492.77193300
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10145
total energy-change (2. order) : 0.6673768E+02 (-0.6630949E+01)
number of electron 674.0000009 magnetization 59.9838166
augmentation part 199.5851789 magnetization 50.0268090
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.896682 electrons x Angstroem
Tr[quadrupol] -14399.210295
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.023523 eV
added-field ion interaction -26.284796 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61069E+01 rms(broyden)= 0.61065E+01
rms(prec ) = 0.83852E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7176
1.7207 0.6695 0.3606 0.1195
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.34397424
Ewald energy TEWEN = 352975.21637414
-Hartree energ DENC = -402605.47334426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.43146392
PAW double counting = 60407.85889434 -58785.94157430
entropy T*S EENTRO = -0.00792340
eigenvalues EBANDS = -2835.41509861
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.03660063 eV
energy without entropy = -426.02867723 energy(sigma->0) = -426.03395950
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10309
total energy-change (2. order) : 0.5301399E+02 (-0.3660653E+01)
number of electron 674.0000009 magnetization 57.7506114
augmentation part 200.0872000 magnetization 41.7423063
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -1.795589 electrons x Angstroem
Tr[quadrupol] -14423.823248
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.094324 eV
added-field ion interaction -63.349568 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27958E+01 rms(broyden)= 0.27957E+01
rms(prec ) = 0.38202E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7249
1.8535 0.6533 0.6533 0.3427 0.1216
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1290.20840083
Ewald energy TEWEN = 352975.21637414
-Hartree energ DENC = -403220.62749522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.63649719
PAW double counting = 61006.00578962 -59378.91167904
entropy T*S EENTRO = 0.01430361
eigenvalues EBANDS = -2139.51543468
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.02261025 eV
energy without entropy = -373.03691386 energy(sigma->0) = -373.02737812
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10411
total energy-change (2. order) :-0.1483505E+02 (-0.1777723E+01)
number of electron 674.0000009 magnetization 56.4099588
augmentation part 200.6532598 magnetization 40.7373477
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.189962 electrons x Angstroem
Tr[quadrupol] -14428.232882
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001056 eV
added-field ion interaction 6.701977 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42470E+01 rms(broyden)= 0.42463E+01
rms(prec ) = 0.57012E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7079
2.1473 0.6923 0.4954 0.4954 0.1221 0.2950
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.35321352
Ewald energy TEWEN = 352975.21637414
-Hartree energ DENC = -403248.26868513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.12064240
PAW double counting = 61591.33485525 -59968.49597956
entropy T*S EENTRO = -0.02568299
eigenvalues EBANDS = -2190.04303442
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.85766346 eV
energy without entropy = -387.83198047 energy(sigma->0) = -387.84910247
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9950
total energy-change (2. order) : 0.1291831E+02 (-0.4859194E+00)
number of electron 674.0000009 magnetization 55.2896082
augmentation part 200.8527058 magnetization 40.1002502
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.259365 electrons x Angstroem
Tr[quadrupol] -14423.137071
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001968 eV
added-field ion interaction 9.150559 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25522E+01 rms(broyden)= 0.25521E+01
rms(prec ) = 0.32075E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6692
2.0422 0.5290 0.5290 0.5894 0.5894 0.1220 0.2835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.80088317
Ewald energy TEWEN = 352975.21637414
-Hartree energ DENC = -403150.54371494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.56176831
PAW double counting = 62105.87225654 -60489.47908224
entropy T*S EENTRO = -0.00983387
eigenvalues EBANDS = -2270.30864103
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.93935659 eV
energy without entropy = -374.92952273 energy(sigma->0) = -374.93607864
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10202
total energy-change (2. order) : 0.2484675E+01 (-0.1949904E+00)
number of electron 674.0000009 magnetization 54.2946675
augmentation part 201.1554767 magnetization 38.4164434
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.417717 electrons x Angstroem
Tr[quadrupol] -14418.250371
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005105 eV
added-field ion interaction 14.737320 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17397E+01 rms(broyden)= 0.17397E+01
rms(prec ) = 0.21676E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6415
2.0731 0.6479 0.6479 0.5453 0.1220 0.4105 0.4105 0.2751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.38450767
Ewald energy TEWEN = 352975.21637414
-Hartree energ DENC = -403035.96528069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.51517226
PAW double counting = 61907.13852918 -60288.71806047
entropy T*S EENTRO = -0.00588903
eigenvalues EBANDS = -2389.97066819
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.45468183 eV
energy without entropy = -372.44879279 energy(sigma->0) = -372.45271882
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10206
total energy-change (2. order) :-0.2204281E+01 (-0.1223734E+00)
number of electron 674.0000009 magnetization 52.1332530
augmentation part 201.0555174 magnetization 36.2818969
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.452799 electrons x Angstroem
Tr[quadrupol] -14415.459311
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005998 eV
added-field ion interaction 13.273069 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12817E+01 rms(broyden)= 0.12816E+01
rms(prec ) = 0.14048E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6546
2.1275 0.8355 0.8355 0.5780 0.4448 0.4448 0.1220 0.2932 0.2100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.91936328
Ewald energy TEWEN = 352975.21637414
-Hartree energ DENC = -402986.69535067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.58437434
PAW double counting = 61969.03495050 -60350.98794014
entropy T*S EENTRO = -0.01034100
eigenvalues EBANDS = -2436.67102653
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.65896277 eV
energy without entropy = -374.64862177 energy(sigma->0) = -374.65551577
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10653
total energy-change (2. order) :-0.6365911E+01 (-0.1564612E+00)
number of electron 674.0000009 magnetization 49.9540121
augmentation part 201.0406549 magnetization 34.8581472
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.432400 electrons x Angstroem
Tr[quadrupol] -14411.964761
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005470 eV
added-field ion interaction 8.804733 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15250E+01 rms(broyden)= 0.15249E+01
rms(prec ) = 0.18245E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6716
2.0370 0.8495 0.8495 0.6834 0.6834 0.5087 0.5087 0.1220 0.2679 0.2062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.45155590
Ewald energy TEWEN = 352975.21637414
-Hartree energ DENC = -402935.94087056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.33668728
PAW double counting = 62140.02940059 -60523.06800054
entropy T*S EENTRO = -0.01803718
eigenvalues EBANDS = -2483.98261632
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.02487338 eV
energy without entropy = -381.00683620 energy(sigma->0) = -381.01886098
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11010
total energy-change (2. order) :-0.4105262E+01 (-0.2036559E+00)
number of electron 674.0000009 magnetization 47.9869017
augmentation part 200.5547463 magnetization 32.4687278
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.169568 electrons x Angstroem
Tr[quadrupol] -14414.635612
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000841 eV
added-field ion interaction 8.006181 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12775E+01 rms(broyden)= 0.12774E+01
rms(prec ) = 0.15627E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6832
2.0273 0.9427 0.9427 0.7152 0.7152 0.8338 0.1220 0.3623 0.3623 0.2956
0.1961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.65763238
Ewald energy TEWEN = 352975.21637414
-Hartree energ DENC = -403017.39181117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.88211341
PAW double counting = 62051.28298554 -60431.29073859
entropy T*S EENTRO = -0.00651710
eigenvalues EBANDS = -2406.43080732
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.13013541 eV
energy without entropy = -385.12361831 energy(sigma->0) = -385.12796304
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10759
total energy-change (2. order) :-0.2967998E+01 (-0.1357224E+00)
number of electron 674.0000009 magnetization 45.3145047
augmentation part 200.1750148 magnetization 30.1543936
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.039230 electrons x Angstroem
Tr[quadrupol] -14417.159053
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000045 eV
added-field ion interaction 1.032913 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95514E+00 rms(broyden)= 0.95512E+00
rms(prec ) = 0.11448E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7178
2.1245 1.4460 1.2037 0.6844 0.6844 0.8000 0.4086 0.4086 0.1220 0.2886
0.2497 0.1935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.68516069
Ewald energy TEWEN = 352975.21637414
-Hartree energ DENC = -403095.95704203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.63039867
PAW double counting = 62012.12465824 -60390.69449942
entropy T*S EENTRO = -0.00652408
eigenvalues EBANDS = -2323.04729332
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.09813380 eV
energy without entropy = -388.09160972 energy(sigma->0) = -388.09595911
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10994
total energy-change (2. order) :-0.4327496E+01 (-0.1226872E+00)
number of electron 674.0000009 magnetization 43.1694306
augmentation part 200.0745457 magnetization 28.7166447
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.095290 electrons x Angstroem
Tr[quadrupol] -14418.364552
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000266 eV
added-field ion interaction -4.783460 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87188E+00 rms(broyden)= 0.87187E+00
rms(prec ) = 0.10783E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7240
2.0843 2.0843 1.0208 0.7046 0.7046 0.7219 0.4535 0.4535 0.1220 0.3414
0.2645 0.2645 0.1923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.86856661
Ewald energy TEWEN = 352975.21637414
-Hartree energ DENC = -403130.32739600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.46555930
PAW double counting = 62003.14506655 -60381.89252484
entropy T*S EENTRO = -0.00333971
eigenvalues EBANDS = -2283.84856879
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.42562944 eV
energy without entropy = -392.42228973 energy(sigma->0) = -392.42451620
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10802
total energy-change (2. order) :-0.2813303E+01 (-0.8287738E-01)
number of electron 674.0000009 magnetization 42.6668085
augmentation part 199.9247951 magnetization 28.2025614
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.081456 electrons x Angstroem
Tr[quadrupol] -14418.128859
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000194 eV
added-field ion interaction -4.575059 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86548E+00 rms(broyden)= 0.86476E+00
rms(prec ) = 0.10408E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6871
2.1280 2.1280 0.9804 0.7138 0.7138 0.7043 0.4630 0.4630 0.3280 0.2710
0.2710 0.1220 0.1920 0.1411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.07703983
Ewald energy TEWEN = 352975.21637414
-Hartree energ DENC = -403115.10172024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.35522527
PAW double counting = 61926.73600712 -60305.46355379
entropy T*S EENTRO = -0.00526880
eigenvalues EBANDS = -2300.00366900
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.23893215 eV
energy without entropy = -395.23366335 energy(sigma->0) = -395.23717588
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10179
total energy-change (2. order) :-0.7839281E+00 (-0.2192208E-01)
number of electron 674.0000009 magnetization 40.3945862
augmentation part 200.2971625 magnetization 27.1590658
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.026163 electrons x Angstroem
Tr[quadrupol] -14416.959937
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000020 eV
added-field ion interaction 1.547541 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74188E+00 rms(broyden)= 0.74130E+00
rms(prec ) = 0.90204E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7009
2.1895 2.1895 0.8155 0.8155 0.8344 0.8344 0.5451 0.5451 0.3608 0.3608
0.1220 0.2847 0.1909 0.2124 0.2124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.19981390
Ewald energy TEWEN = 352975.21637414
-Hartree energ DENC = -403078.79550675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.86512998
PAW double counting = 61886.74492121 -60265.35011082
entropy T*S EENTRO = -0.01332138
eigenvalues EBANDS = -2342.84079388
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.02286029 eV
energy without entropy = -396.00953892 energy(sigma->0) = -396.01841984
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11584
total energy-change (2. order) :-0.2467231E+01 (-0.6005280E-01)
number of electron 674.0000009 magnetization 36.9065827
augmentation part 200.4052940 magnetization 24.6233122
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.127460 electrons x Angstroem
Tr[quadrupol] -14416.578279
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000475 eV
added-field ion interaction 7.539228 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67050E+00 rms(broyden)= 0.67046E+00
rms(prec ) = 0.77721E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7435
2.6523 1.8983 1.1029 1.1029 0.7084 0.7084 0.7300 0.7300 0.4380 0.4380
0.1220 0.3403 0.2755 0.2474 0.1921 0.2089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.19104510
Ewald energy TEWEN = 352975.21637414
-Hartree energ DENC = -403057.77859507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.95642026
PAW double counting = 61827.68946636 -60206.25904725
entropy T*S EENTRO = -0.01722786
eigenvalues EBANDS = -2370.43915984
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.49009084 eV
energy without entropy = -398.47286298 energy(sigma->0) = -398.48434822
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12308
total energy-change (2. order) :-0.3118290E+01 (-0.1037405E+00)
number of electron 674.0000009 magnetization 33.1353940
augmentation part 200.4103695 magnetization 22.0807664
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.165012 electrons x Angstroem
Tr[quadrupol] -14416.519681
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000797 eV
added-field ion interaction 9.760427 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75731E+00 rms(broyden)= 0.75731E+00
rms(prec ) = 0.88059E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7964
3.0428 2.2924 1.3588 1.3588 0.7313 0.7313 0.7168 0.5433 0.5433 0.4124
0.4124 0.1220 0.3543 0.2755 0.2422 0.1927 0.2081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.41192245
Ewald energy TEWEN = 352975.21637414
-Hartree energ DENC = -403052.61042697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.76496730
PAW double counting = 61781.09800809 -60159.58082131
entropy T*S EENTRO = -0.01264095
eigenvalues EBANDS = -2378.84639669
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.60838062 eV
energy without entropy = -401.59573967 energy(sigma->0) = -401.60416697
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12499
total energy-change (2. order) :-0.2775527E+01 (-0.1100075E+00)
number of electron 674.0000009 magnetization 27.2213545
augmentation part 200.2729583 magnetization 17.5421089
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.087685 electrons x Angstroem
Tr[quadrupol] -14417.495686
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000225 eV
added-field ion interaction 4.401698 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66098E+00 rms(broyden)= 0.66097E+00
rms(prec ) = 0.74413E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8951
4.8241 2.3605 1.4729 1.4729 0.7578 0.7578 0.8051 0.5876 0.5876 0.4086
0.4086 0.3789 0.1220 0.2725 0.2487 0.2487 0.1922 0.2049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.05376532
Ewald energy TEWEN = 352975.21637414
-Hartree energ DENC = -403075.89585899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.83488036
PAW double counting = 61667.74123628 -60045.13296535
entropy T*S EENTRO = -0.01729189
eigenvalues EBANDS = -2352.13468110
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.38390793 eV
energy without entropy = -404.36661604 energy(sigma->0) = -404.37814397
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13514
total energy-change (2. order) :-0.3573131E+01 (-0.1941391E+00)
number of electron 674.0000009 magnetization 23.7025436
augmentation part 200.0888290 magnetization 16.1974293
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.117884 electrons x Angstroem
Tr[quadrupol] -14420.029424
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000407 eV
added-field ion interaction -5.565918 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49862E+00 rms(broyden)= 0.49860E+00
rms(prec ) = 0.51387E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9427
6.1955 2.3304 1.5283 1.5283 0.7689 0.7689 0.7442 0.6050 0.6050 0.4997
0.4000 0.4000 0.1220 0.2869 0.2762 0.2473 0.2211 0.1919 0.1919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.08596759
Ewald energy TEWEN = 352975.21637414
-Hartree energ DENC = -403129.09351568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.10098183
PAW double counting = 61501.21102385 -59877.24666323
entropy T*S EENTRO = -0.02014132
eigenvalues EBANDS = -2291.16169901
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.95703852 eV
energy without entropy = -407.93689720 energy(sigma->0) = -407.95032475
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11867
total energy-change (2. order) :-0.2465780E+01 (-0.5520313E-01)
number of electron 674.0000009 magnetization 23.9141440
augmentation part 199.3432960 magnetization 17.9391530
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.270738 electrons x Angstroem
Tr[quadrupol] -14421.601006
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002144 eV
added-field ion interaction -12.782944 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85305E+00 rms(broyden)= 0.85123E+00
rms(prec ) = 0.95925E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8980
6.2399 2.3188 1.5216 1.5216 0.7693 0.7693 0.7407 0.6077 0.6077 0.4974
0.4012 0.4012 0.1220 0.2883 0.2762 0.2467 0.2226 0.1919 0.1919 0.0237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.86720448
Ewald energy TEWEN = 352975.21637414
-Hartree energ DENC = -403159.17902402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.05645930
PAW double counting = 61436.90401665 -59812.65990116
entropy T*S EENTRO = -0.03429049
eigenvalues EBANDS = -2254.54429071
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.42281849 eV
energy without entropy = -410.38852800 energy(sigma->0) = -410.41138833
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10465
total energy-change (2. order) : 0.3200514E+00 (-0.5054864E-02)
number of electron 674.0000009 magnetization 24.1609988
augmentation part 199.2683453 magnetization 17.9707290
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.274301 electrons x Angstroem
Tr[quadrupol] -14421.782690
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002201 eV
added-field ion interaction -12.951169 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92181E+00 rms(broyden)= 0.92166E+00
rms(prec ) = 0.10421E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8627
6.2257 2.3151 1.5165 1.5165 0.7692 0.7692 0.7430 0.6066 0.6066 0.5019
0.4016 0.4016 0.1220 0.2900 0.2772 0.2446 0.2206 0.1920 0.1920 0.1288
0.0766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.69892241
Ewald energy TEWEN = 352975.21637414
-Hartree energ DENC = -403164.68337126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.51977137
PAW double counting = 61444.96691721 -59820.79197963
entropy T*S EENTRO = -0.03318837
eigenvalues EBANDS = -2248.94684626
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.10276709 eV
energy without entropy = -410.06957871 energy(sigma->0) = -410.09170430
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10608
total energy-change (2. order) : 0.1603906E+00 (-0.1248566E-02)
number of electron 674.0000009 magnetization 23.8078211
augmentation part 199.2680356 magnetization 17.4813475
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.272610 electrons x Angstroem
Tr[quadrupol] -14421.791044
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002174 eV
added-field ion interaction -12.871336 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92105E+00 rms(broyden)= 0.92105E+00
rms(prec ) = 0.10418E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8404
6.1442 2.3110 1.5049 1.5049 0.7685 0.7685 0.7541 0.6025 0.6025 0.3760
0.5067 0.4012 0.4012 0.1220 0.2913 0.2786 0.2455 0.2201 0.1921 0.1921
0.1504 0.1504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.77878267
Ewald energy TEWEN = 352975.21637414
-Hartree energ DENC = -403165.77369222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.71414559
PAW double counting = 61447.94085360 -59823.79939002
entropy T*S EENTRO = -0.03362277
eigenvalues EBANDS = -2247.93646080
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.94237650 eV
energy without entropy = -409.90875372 energy(sigma->0) = -409.93116891
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10426
total energy-change (2. order) :-0.4139722E-01 (-0.4290625E-03)
number of electron 674.0000009 magnetization 25.6793006
augmentation part 199.2674462 magnetization 19.5337414
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.273502 electrons x Angstroem
Tr[quadrupol] -14421.821740
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002188 eV
added-field ion interaction -12.913475 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91774E+00 rms(broyden)= 0.91774E+00
rms(prec ) = 0.10371E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8757
5.9534 2.2490 1.6536 1.4661 1.4661 0.7676 0.7676 0.8055 0.5931 0.5931
0.5255 0.3858 0.3858 0.3976 0.3976 0.1220 0.3004 0.2610 0.2610 0.2397
0.1923 0.1923 0.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.73662907
Ewald energy TEWEN = 352975.21637414
-Hartree energ DENC = -403165.20723477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.63623857
PAW double counting = 61444.15191579 -59819.97796061
entropy T*S EENTRO = -0.03354071
eigenvalues EBANDS = -2248.45682851
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.98377372 eV
energy without entropy = -409.95023301 energy(sigma->0) = -409.97259348
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13553
total energy-change (2. order) : 0.3587357E+00 (-0.6301216E-02)
number of electron 674.0000009 magnetization 28.6894384
augmentation part 199.2769532 magnetization 21.4668334
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.280939 electrons x Angstroem
Tr[quadrupol] -14421.220950
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002309 eV
added-field ion interaction -23.323193 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93239E+00 rms(broyden)= 0.93238E+00
rms(prec ) = 0.10593E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9210
6.2089 2.8247 2.1474 1.4713 1.4713 0.7731 0.7731 0.7894 0.6086 0.6086
0.5256 0.5256 0.5635 0.4073 0.4073 0.1220 0.3152 0.2788 0.2435 0.2435
0.2400 0.1925 0.1904 0.1716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.32679045
Ewald energy TEWEN = 352975.21637414
-Hartree energ DENC = -403165.65195741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.14561996
PAW double counting = 61472.04342576 -59848.06963769
entropy T*S EENTRO = -0.03026592
eigenvalues EBANDS = -2237.55602060
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.62503799 eV
energy without entropy = -409.59477207 energy(sigma->0) = -409.61494935
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15508
total energy-change (2. order) : 0.4408071E+00 (-0.1897749E-01)
number of electron 674.0000009 magnetization 30.9813375
augmentation part 199.2909516 magnetization 22.0545889
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.270980 electrons x Angstroem
Tr[quadrupol] -14421.132684
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002148 eV
added-field ion interaction -27.347511 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94371E+00 rms(broyden)= 0.94370E+00
rms(prec ) = 0.10724E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9778
6.3693 4.3507 2.0845 1.5219 1.5219 0.7747 0.7747 0.7248 0.7248 0.6340
0.6340 0.6725 0.5434 0.4171 0.4171 0.1220 0.3179 0.2955 0.2648 0.2648
0.2378 0.2246 0.1925 0.1901 0.1695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.30263345
Ewald energy TEWEN = 352975.21637414
-Hartree energ DENC = -403173.27706084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.95695502
PAW double counting = 61531.88632774 -59908.35954425
entropy T*S EENTRO = -0.01392770
eigenvalues EBANDS = -2225.84662174
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.18423086 eV
energy without entropy = -409.17030316 energy(sigma->0) = -409.17958829
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15136
total energy-change (2. order) : 0.5147386E-01 (-0.1405963E-01)
number of electron 674.0000009 magnetization 33.1073969
augmentation part 199.3003973 magnetization 23.1204922
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 -0.287601 electrons x Angstroem
Tr[quadrupol] -14421.150367
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002420 eV
added-field ion interaction -31.599213 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96102E+00 rms(broyden)= 0.96101E+00
rms(prec ) = 0.10899E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9790
6.2204 5.2027 2.0830 1.5427 1.5427 0.8156 0.8156 0.7477 0.7477 0.6311
0.6311 0.6149 0.5690 0.4172 0.4172 0.1220 0.3103 0.2863 0.2689 0.2689
0.2374 0.2026 0.2026 0.1933 0.1804 0.1827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.05065996
Ewald energy TEWEN = 352975.21637414
-Hartree energ DENC = -403181.63381287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.35600237
PAW double counting = 61562.99285308 -59939.66222622
entropy T*S EENTRO = -0.00542565
eigenvalues EBANDS = -2213.39781513
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.13275700 eV
energy without entropy = -409.12733136 energy(sigma->0) = -409.13094845
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13246
total energy-change (2. order) : 0.7042993E-01 (-0.4750616E-02)
number of electron 674.0000009 magnetization 31.2371589
augmentation part 199.3007464 magnetization 20.6185125
DIPCOR: dipole corrections for dipol
direction 3 min pos 282,
dipolmoment 0.000000 0.000000 -0.308537 electrons x Angstroem
Tr[quadrupol] -14421.139143
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002785 eV
added-field ion interaction -35.740544 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98611E+00 rms(broyden)= 0.98611E+00
rms(prec ) = 0.11135E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9343
6.3733 4.6157 2.0756 1.5424 1.5424 0.8067 0.8067 0.7567 0.7567 0.6241
0.6241 0.6530 0.5294 0.1839 0.4192 0.4192 0.1220 0.3087 0.2910 0.2783
0.2783 0.2358 0.2187 0.2100 0.1928 0.1882 0.1726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.90896377
Ewald energy TEWEN = 352975.21637414
-Hartree energ DENC = -403187.97812058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.71983924
PAW double counting = 61583.16023742 -59959.93855241
entropy T*S EENTRO = -0.00413472
eigenvalues EBANDS = -2203.09756723
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.06232707 eV
energy without entropy = -409.05819235 energy(sigma->0) = -409.06094883
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11266
total energy-change (2. order) :-0.2839419E+00 (-0.2415765E-02)
number of electron 674.0000009 magnetization 24.6596343
augmentation part 199.3008302 magnetization 14.5346508
DIPCOR: dipole corrections for dipol
direction 3 min pos 283,
dipolmoment 0.000000 0.000000 -0.274477 electrons x Angstroem
Tr[quadrupol] -14421.164497
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002204 eV
added-field ion interaction -32.614029 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94888E+00 rms(broyden)= 0.94888E+00
rms(prec ) = 0.10779E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9351
7.3583 1.9501 1.9501 2.0217 1.6318 1.6318 0.9687 0.9687 0.7594 0.7594
0.6118 0.6118 0.6029 0.5287 0.4314 0.4314 0.3912 0.3912 0.1220 0.3149
0.2659 0.2467 0.2467 0.2392 0.1926 0.1944 0.1891 0.1702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.03605995
Ewald energy TEWEN = 352975.21637414
-Hartree energ DENC = -403181.86707135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.09408057
PAW double counting = 61568.50492207 -59945.18214429
entropy T*S EENTRO = -0.00401697
eigenvalues EBANDS = -2212.09510641
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.34626897 eV
energy without entropy = -409.34225201 energy(sigma->0) = -409.34492998
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16582
total energy-change (2. order) :-0.9250115E+00 (-0.4457901E-01)
number of electron 674.0000009 magnetization 18.8549332
augmentation part 200.0618666 magnetization 11.4082232
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.249319 electrons x Angstroem
Tr[quadrupol] -14421.266132
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001819 eV
added-field ion interaction -19.954315 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50416E+00 rms(broyden)= 0.50026E+00
rms(prec ) = 0.52203E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0109
9.1126 2.3246 2.3246 2.0241 1.6418 1.6418 1.1210 1.1210 0.7581 0.7581
0.6193 0.6193 0.5731 0.5096 0.5096 0.3978 0.3978 0.1220 0.3369 0.3369
0.3294 0.2651 0.2440 0.2440 0.2405 0.1703 0.1921 0.1921 0.1885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.69615934
Ewald energy TEWEN = 352975.21637414
-Hartree energ DENC = -403148.40247082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.43300501
PAW double counting = 61532.37359696 -59908.87998729
entropy T*S EENTRO = -0.01725703
eigenvalues EBANDS = -2257.64133406
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.27128042 eV
energy without entropy = -410.25402340 energy(sigma->0) = -410.26552808
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16253
total energy-change (2. order) :-0.2378295E+01 (-0.3478758E-01)
number of electron 674.0000009 magnetization 12.0954922
augmentation part 200.0684713 magnetization 7.1032250
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.314057 electrons x Angstroem
Tr[quadrupol] -14422.535958
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002886 eV
added-field ion interaction -17.639360 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58122E+00 rms(broyden)= 0.58106E+00
rms(prec ) = 0.62963E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0971
11.8831 2.4323 2.4323 2.0632 1.6241 1.6241 1.1889 1.1889 0.7558 0.7558
0.6227 0.6227 0.5864 0.5389 0.5389 0.4215 0.4215 0.3626 0.3477 0.3477
0.1220 0.2865 0.2810 0.2404 0.2404 0.2388 0.1704 0.1928 0.1928 0.1876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.01004701
Ewald energy TEWEN = 352975.21637414
-Hartree energ DENC = -403145.54171904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.23561622
PAW double counting = 61479.48202071 -59855.90118440
entropy T*S EENTRO = -0.02482276
eigenvalues EBANDS = -2263.07654105
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.64957586 eV
energy without entropy = -412.62475310 energy(sigma->0) = -412.64130161
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16288
total energy-change (2. order) :-0.7600912E+00 (-0.3131277E-01)
number of electron 674.0000009 magnetization 8.0722480
augmentation part 200.0587708 magnetization 5.8261844
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.376519 electrons x Angstroem
Tr[quadrupol] -14423.767374
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004147 eV
added-field ion interaction -9.913665 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58205E+00 rms(broyden)= 0.58203E+00
rms(prec ) = 0.63874E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1152
13.2789 2.4653 2.4653 2.0656 1.5547 1.5547 1.2310 1.2310 0.7540 0.7540
0.6255 0.6255 0.5440 0.5440 0.5675 0.4315 0.4315 0.3839 0.3456 0.3456
0.1220 0.2883 0.2829 0.2421 0.2421 0.2366 0.2170 0.1704 0.1877 0.1919
0.1919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.73447959
Ewald energy TEWEN = 352975.21637414
-Hartree energ DENC = -403134.09799633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.55983203
PAW double counting = 61405.78346589 -59782.04425922
entropy T*S EENTRO = -0.00906066
eigenvalues EBANDS = -2282.50313585
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.40966710 eV
energy without entropy = -413.40060643 energy(sigma->0) = -413.40664687
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14993
total energy-change (2. order) :-0.9177224E+00 (-0.1212620E-01)
number of electron 674.0000009 magnetization 7.6160956
augmentation part 200.0591488 magnetization 6.2804978
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.441791 electrons x Angstroem
Tr[quadrupol] -14424.627627
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005710 eV
added-field ion interaction -5.041529 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47189E+00 rms(broyden)= 0.47188E+00
rms(prec ) = 0.52409E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0938
13.4482 2.5212 2.5212 2.0547 1.5129 1.5129 1.2449 1.2449 0.7520 0.7520
0.5866 0.5866 0.5258 0.5258 0.5668 0.4450 0.4450 0.3610 0.3610 0.3698
0.1220 0.2825 0.2825 0.2710 0.2710 0.2314 0.2286 0.2286 0.1704 0.1945
0.1926 0.1873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.60505344
Ewald energy TEWEN = 352975.21637414
-Hartree energ DENC = -403130.80851586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.62328968
PAW double counting = 61368.05362367 -59744.34375651
entropy T*S EENTRO = 0.01069402
eigenvalues EBANDS = -2290.63478538
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.32738950 eV
energy without entropy = -414.33808351 energy(sigma->0) = -414.33095417
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10939
total energy-change (2. order) :-0.3510852E+00 (-0.8452873E-03)
number of electron 674.0000009 magnetization 7.2256780
augmentation part 200.0581446 magnetization 5.9660921
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.460570 electrons x Angstroem
Tr[quadrupol] -14424.868892
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006206 eV
added-field ion interaction -2.507484 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44016E+00 rms(broyden)= 0.44016E+00
rms(prec ) = 0.49115E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0955
13.7097 2.6146 2.6146 2.0329 1.4977 1.4977 1.2446 1.2446 0.7499 0.7499
0.5997 0.5997 0.6160 0.6160 0.5906 0.4985 0.4985 0.4110 0.4110 0.3429
0.3429 0.3446 0.1220 0.2819 0.2819 0.2404 0.2404 0.2382 0.1929 0.1929
0.1876 0.1704 0.1768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.13860289
Ewald energy TEWEN = 352975.21637414
-Hartree energ DENC = -403132.06973927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.23689710
PAW double counting = 61367.83025705 -59744.20521237
entropy T*S EENTRO = 0.01164127
eigenvalues EBANDS = -2291.78792886
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.67847474 eV
energy without entropy = -414.69011600 energy(sigma->0) = -414.68235516
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11530
total energy-change (2. order) :-0.2065367E+00 (-0.1343032E-02)
number of electron 674.0000009 magnetization 4.8246877
augmentation part 200.0600866 magnetization 3.6699100
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 -0.487798 electrons x Angstroem
Tr[quadrupol] -14425.191962
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006961 eV
added-field ion interaction -1.200310 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41163E+00 rms(broyden)= 0.41163E+00
rms(prec ) = 0.46495E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1880
16.2479 2.7478 2.7478 1.8715 1.6482 1.6482 1.1884 1.1884 0.9646 0.9646
0.7536 0.7536 0.6839 0.6839 0.6426 0.5641 0.5641 0.4255 0.4255 0.3607
0.3607 0.3752 0.1220 0.3047 0.2411 0.2411 0.2625 0.2625 0.2390 0.1926
0.1926 0.1876 0.1704 0.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.44502159
Ewald energy TEWEN = 352975.21637414
-Hartree energ DENC = -403134.28450512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.98139307
PAW double counting = 61374.85753293 -59751.42303466
entropy T*S EENTRO = 0.01206333
eigenvalues EBANDS = -2290.64049002
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.88501144 eV
energy without entropy = -414.89707477 energy(sigma->0) = -414.88903255
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15079
total energy-change (2. order) :-0.3180802E+00 (-0.9543720E-02)
number of electron 674.0000009 magnetization 3.2924559
augmentation part 200.0745519 magnetization 2.5152060
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.566679 electrons x Angstroem
Tr[quadrupol] -14425.196514
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009395 eV
added-field ion interaction -26.755880 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33132E+00 rms(broyden)= 0.33132E+00
rms(prec ) = 0.39916E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2387
18.4455 2.6824 2.6824 1.8925 1.8925 1.6219 1.1637 1.1637 1.0647 1.0647
0.7598 0.7598 0.7139 0.7139 0.6433 0.5904 0.5904 0.4308 0.4308 0.4034
0.3688 0.3688 0.1220 0.3218 0.3218 0.2666 0.2409 0.2409 0.2458 0.2378
0.1927 0.1927 0.1876 0.1704 0.1647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.88701741
Ewald energy TEWEN = 352975.21637414
-Hartree energ DENC = -403142.05019364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.43166018
PAW double counting = 61389.65465294 -59766.87551002
entropy T*S EENTRO = 0.00758791
eigenvalues EBANDS = -2256.42531385
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.20309162 eV
energy without entropy = -415.21067952 energy(sigma->0) = -415.20562092
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13810
total energy-change (2. order) :-0.8567617E-01 (-0.4178401E-02)
number of electron 674.0000009 magnetization 2.8126609
augmentation part 200.0747493 magnetization 2.3613187
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.645689 electrons x Angstroem
Tr[quadrupol] -14425.239175
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012197 eV
added-field ion interaction -42.045333 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24303E+00 rms(broyden)= 0.24302E+00
rms(prec ) = 0.28522E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2618
19.8454 2.6134 2.6134 2.0185 2.0185 1.5953 1.2143 1.2143 1.0802 1.0802
0.7668 0.7668 0.7193 0.7193 0.6161 0.6161 0.6231 0.4608 0.4608 0.3996
0.3996 0.3695 0.3695 0.1220 0.3161 0.2716 0.2716 0.2406 0.2406 0.2377
0.2360 0.1927 0.1927 0.1876 0.1704 0.1648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1311.59476286
Ewald energy TEWEN = 352975.21637414
-Hartree energ DENC = -403146.55514122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.08354147
PAW double counting = 61407.12432463 -59784.86113569
entropy T*S EENTRO = 0.00613384
eigenvalues EBANDS = -2235.84826112
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.28876778 eV
energy without entropy = -415.29490162 energy(sigma->0) = -415.29081240
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11709
total energy-change (2. order) :-0.2575101E+00 (-0.1038688E-02)
number of electron 674.0000009 magnetization 2.8879882
augmentation part 199.8133749 magnetization 2.0140832
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.683683 electrons x Angstroem
Tr[quadrupol] -14425.074138
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013675 eV
added-field ion interaction -50.638956 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36002E+00 rms(broyden)= 0.35885E+00
rms(prec ) = 0.39790E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2537
20.2788 2.6210 2.6210 2.0216 2.0216 1.7104 1.2495 1.2495 1.1092 1.1092
0.7688 0.7688 0.7067 0.7067 0.6356 0.6356 0.5837 0.4950 0.4950 0.4074
0.4074 0.3593 0.3593 0.1220 0.3305 0.2970 0.2767 0.2409 0.2409 0.2430
0.2404 0.1927 0.1927 0.1877 0.1704 0.1686 0.1620
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1302.99966166
Ewald energy TEWEN = 352975.21637414
-Hartree energ DENC = -403147.71204441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.74489850
PAW double counting = 61415.32922037 -59793.21853763
entropy T*S EENTRO = 0.00566317
eigenvalues EBANDS = -2225.86214703
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.54627791 eV
energy without entropy = -415.55194109 energy(sigma->0) = -415.54816564
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11073
total energy-change (2. order) :-0.9478747E-01 (-0.9735514E-03)
number of electron 674.0000009 magnetization 3.0727357
augmentation part 199.8310204 magnetization 2.1864533
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.674352 electrons x Angstroem
Tr[quadrupol] -14424.705484
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013304 eV
added-field ion interaction -51.959876 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31783E+00 rms(broyden)= 0.31778E+00
rms(prec ) = 0.35354E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2426
20.3940 2.6007 2.6007 2.0552 2.0552 1.7011 1.2830 1.2830 1.1568 1.1568
0.7720 0.7720 0.6971 0.6971 0.6665 0.6665 0.5746 0.5266 0.5266 0.4246
0.4246 0.3937 0.3610 0.3610 0.1220 0.3111 0.3111 0.2655 0.2411 0.2411
0.2480 0.2385 0.1927 0.1927 0.1876 0.1704 0.1800 0.1645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1301.67911242
Ewald energy TEWEN = 352975.21637414
-Hartree energ DENC = -403138.02025709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.57520529
PAW double counting = 61419.63012694 -59797.58747657
entropy T*S EENTRO = 0.00399857
eigenvalues EBANDS = -2234.08878238
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.64106538 eV
energy without entropy = -415.64506395 energy(sigma->0) = -415.64239824
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11326
total energy-change (2. order) :-0.1202479E+00 (-0.1365741E-02)
number of electron 674.0000009 magnetization 2.4401675
augmentation part 200.0620956 magnetization 1.9301790
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.630852 electrons x Angstroem
Tr[quadrupol] -14424.194828
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011643 eV
added-field ion interaction -48.608164 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15664E+00 rms(broyden)= 0.15508E+00
rms(prec ) = 0.16954E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2464
21.1893 2.4371 2.4371 2.1809 2.1809 1.5694 1.3923 1.3923 1.0954 1.0954
0.7533 0.7533 0.7860 0.7860 0.7383 0.7383 0.5554 0.5554 0.5861 0.4403
0.4403 0.3699 0.3699 0.3679 0.3679 0.1220 0.3135 0.2837 0.2670 0.2411
0.2411 0.2446 0.2396 0.1927 0.1927 0.1876 0.1703 0.1707 0.1641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1305.03248578
Ewald energy TEWEN = 352975.21637414
-Hartree energ DENC = -403120.54545901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.36490190
PAW double counting = 61428.63172387 -59806.74917818
entropy T*S EENTRO = 0.00336087
eigenvalues EBANDS = -2254.66615597
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.76131329 eV
energy without entropy = -415.76467416 energy(sigma->0) = -415.76243358
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11040
total energy-change (2. order) :-0.1776399E+00 (-0.5785112E-03)
number of electron 674.0000009 magnetization 1.8933879
augmentation part 200.1104103 magnetization 1.5893793
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.617314 electrons x Angstroem
Tr[quadrupol] -14424.026316
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011149 eV
added-field ion interaction -45.723195 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15731E+00 rms(broyden)= 0.15706E+00
rms(prec ) = 0.17146E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2530
21.6851 2.3451 2.3451 2.3538 2.3538 1.5557 1.3370 1.3370 1.1362 1.1362
0.9867 0.9867 0.7528 0.7528 0.7144 0.7144 0.5718 0.5718 0.5692 0.4610
0.4610 0.4121 0.4121 0.4182 0.3567 0.3567 0.1220 0.3029 0.3029 0.2671
0.2412 0.2412 0.2428 0.2384 0.1927 0.1927 0.1876 0.1705 0.1698 0.1641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1307.91794870
Ewald energy TEWEN = 352975.21637414
-Hartree energ DENC = -403108.63129103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.11940871
PAW double counting = 61437.14028758 -59815.38675041
entropy T*S EENTRO = 0.00415174
eigenvalues EBANDS = -2269.26971590
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.93895316 eV
energy without entropy = -415.94310490 energy(sigma->0) = -415.94033707
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10843
total energy-change (2. order) :-0.4211219E-01 (-0.4566284E-03)
number of electron 674.0000009 magnetization 1.3377268
augmentation part 200.1218354 magnetization 1.1597353
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.612067 electrons x Angstroem
Tr[quadrupol] -14423.853022
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010960 eV
added-field ion interaction -43.508369 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14119E+00 rms(broyden)= 0.14117E+00
rms(prec ) = 0.15453E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2634
22.1160 2.6441 2.6441 2.3213 2.3213 1.6098 1.3332 1.3332 1.2029 1.2029
1.0036 1.0036 0.7598 0.7598 0.7140 0.7140 0.5834 0.5834 0.5350 0.5350
0.5732 0.4232 0.4232 0.4216 0.3619 0.3619 0.1220 0.3097 0.3097 0.2759
0.2416 0.2416 0.2578 0.2418 0.2387 0.1927 0.1927 0.1876 0.1705 0.1698
0.1641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1310.13296374
Ewald energy TEWEN = 352975.21637414
-Hartree energ DENC = -403097.94253550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.01211452
PAW double counting = 61446.45178829 -59824.79398275
entropy T*S EENTRO = 0.00293676
eigenvalues EBANDS = -2282.01135787
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.98106535 eV
energy without entropy = -415.98400211 energy(sigma->0) = -415.98204427
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12169
total energy-change (2. order) :-0.5632420E-01 (-0.9644527E-03)
number of electron 674.0000009 magnetization 0.7921502
augmentation part 200.1412053 magnetization 0.7270735
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.585486 electrons x Angstroem
Tr[quadrupol] -14423.395889
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010029 eV
added-field ion interaction -38.125097 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11518E+00 rms(broyden)= 0.11518E+00
rms(prec ) = 0.12466E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2745
22.5531 2.8366 2.8366 2.3386 2.3386 1.7584 1.3670 1.3670 1.1715 1.1715
1.0115 1.0115 0.7646 0.7646 0.6932 0.6932 0.7140 0.7140 0.5676 0.5676
0.5986 0.4364 0.4364 0.3988 0.3988 0.3628 0.3628 0.1220 0.3093 0.3005
0.2700 0.2415 0.2415 0.2514 0.2409 0.2379 0.1927 0.1927 0.1876 0.1641
0.1705 0.1698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.51716700
Ewald energy TEWEN = 352975.21637414
-Hartree energ DENC = -403075.56419179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.84420939
PAW double counting = 61463.11206462 -59841.62786962
entropy T*S EENTRO = 0.00044588
eigenvalues EBANDS = -2309.48622247
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.03738955 eV
energy without entropy = -416.03783542 energy(sigma->0) = -416.03753817
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11482
total energy-change (2. order) :-0.7409582E-01 (-0.6384875E-03)
number of electron 674.0000009 magnetization 0.2830325
augmentation part 200.1646489 magnetization 0.3251032
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.552992 electrons x Angstroem
Tr[quadrupol] -14422.948697
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008946 eV
added-field ion interaction -32.709339 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97301E-01 rms(broyden)= 0.97296E-01
rms(prec ) = 0.10579E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2828
22.7833 3.0515 3.0515 2.3613 2.3613 1.7929 1.5069 1.5069 1.2272 1.2272
1.0163 1.0163 0.7617 0.7617 0.7543 0.7543 0.7022 0.7022 0.6076 0.5553
0.5553 0.4721 0.4721 0.4091 0.4091 0.3616 0.3616 0.1220 0.3373 0.3044
0.2972 0.2707 0.2415 0.2415 0.2464 0.2412 0.2381 0.1927 0.1927 0.1876
0.1641 0.1705 0.1698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.93400737
Ewald energy TEWEN = 352975.21637414
-Hartree energ DENC = -403056.73348928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.71024657
PAW double counting = 61468.86241852 -59847.43063482
entropy T*S EENTRO = 0.00008216
eigenvalues EBANDS = -2333.62112333
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.11148536 eV
energy without entropy = -416.11156752 energy(sigma->0) = -416.11151275
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12199
total energy-change (2. order) :-0.1147360E+00 (-0.1326912E-02)
number of electron 674.0000009 magnetization 0.2604137
augmentation part 200.1808975 magnetization 0.3845433
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.511500 electrons x Angstroem
Tr[quadrupol] -14422.186505
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007654 eV
added-field ion interaction -28.728994 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67316E-01 rms(broyden)= 0.67310E-01
rms(prec ) = 0.76103E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2902
22.6837 3.3563 3.3563 2.3507 2.3507 1.8110 1.8110 1.6808 1.2490 1.2490
1.0143 1.0143 0.7609 0.7609 0.7011 0.7011 0.7524 0.7524 0.6007 0.6007
0.5556 0.5556 0.4802 0.4802 0.4171 0.4171 0.3622 0.3622 0.1220 0.3103
0.3103 0.2881 0.2665 0.2415 0.2415 0.2470 0.2413 0.2379 0.1927 0.1927
0.1876 0.1641 0.1705 0.1698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.91564457
Ewald energy TEWEN = 352975.21637414
-Hartree energ DENC = -403035.08140264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.53649789
PAW double counting = 61475.02412535 -59853.58786559
entropy T*S EENTRO = 0.00027596
eigenvalues EBANDS = -2359.20050433
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.22622134 eV
energy without entropy = -416.22649730 energy(sigma->0) = -416.22631333
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12618
total energy-change (2. order) :-0.8444954E-01 (-0.1441777E-02)
number of electron 674.0000009 magnetization -0.0906362
augmentation part 200.1857017 magnetization 0.0059659
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.484624 electrons x Angstroem
Tr[quadrupol] -14421.478256
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006871 eV
added-field ion interaction -24.327559 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49527E-01 rms(broyden)= 0.49522E-01
rms(prec ) = 0.54489E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2991
22.8559 3.4840 2.1643 2.1643 2.2341 2.2341 1.4433 1.4433 0.9514 0.9514
1.0031 0.8299 0.8299 0.7281 0.7281 0.6233 0.6233 0.5578 0.5578 0.4002
0.4002 0.3698 0.3698 0.3571 0.3571 0.1920 0.1920 0.3041 0.2798 0.2798
0.2752 0.2446 0.2371 0.2300 0.1640 0.1645 0.1718 0.1800 0.1946 0.1916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.31786247
Ewald energy TEWEN = 352975.21637414
-Hartree energ DENC = -403016.40915854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.36814670
PAW double counting = 61484.59436007 -59863.19219953
entropy T*S EENTRO = -0.00020188
eigenvalues EBANDS = -2382.15648762
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.31067088 eV
energy without entropy = -416.31046900 energy(sigma->0) = -416.31060358
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11742
total energy-change (2. order) :-0.8104093E-01 (-0.7607789E-03)
number of electron 674.0000009 magnetization 0.0456573
augmentation part 200.1833444 magnetization 0.1645404
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.490458 electrons x Angstroem
Tr[quadrupol] -14421.354540
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007037 eV
added-field ion interaction -23.157061 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52401E-01 rms(broyden)= 0.52399E-01
rms(prec ) = 0.56848E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3128
22.8414 3.9108 2.9050 2.2242 2.2242 2.0667 1.4234 1.4234 0.9384 0.9384
1.0474 0.8652 0.8652 0.8716 0.7106 0.7106 0.6128 0.6128 0.5638 0.5638
0.4000 0.4000 0.3699 0.3699 0.3351 0.3351 0.3038 0.2811 0.2811 0.1910
0.1910 0.2654 0.2447 0.2371 0.2294 0.1641 0.1686 0.1757 0.1757 0.1951
0.1914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.48819397
Ewald energy TEWEN = 352975.21637414
-Hartree energ DENC = -403014.40853978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.29942803
PAW double counting = 61466.16107969 -59844.59046878
entropy T*S EENTRO = 0.00033373
eigenvalues EBANDS = -2385.50874611
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.39171180 eV
energy without entropy = -416.39204554 energy(sigma->0) = -416.39182305
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11523
total energy-change (2. order) :-0.6671346E-01 (-0.5130444E-03)
number of electron 674.0000009 magnetization 0.3287453
augmentation part 200.1766557 magnetization 0.3871170
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.489684 electrons x Angstroem
Tr[quadrupol] -14421.121983
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007015 eV
added-field ion interaction -21.659499 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46817E-01 rms(broyden)= 0.46816E-01
rms(prec ) = 0.50868E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3252
22.6964 4.8276 3.2107 2.2182 2.2182 1.9765 1.4430 1.4430 1.1464 1.1464
0.9376 0.9376 0.8769 0.8769 0.7182 0.7182 0.6048 0.6048 0.5725 0.5725
0.4271 0.4271 0.3679 0.3679 0.3544 0.3544 0.3246 0.1912 0.1912 0.3027
0.2802 0.2802 0.1641 0.1685 0.1753 0.1753 0.1946 0.1912 0.2646 0.2294
0.2372 0.2446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.98577841
Ewald energy TEWEN = 352975.21637414
-Hartree energ DENC = -403009.95663993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.22183163
PAW double counting = 61466.45749303 -59844.89092796
entropy T*S EENTRO = 0.00011207
eigenvalues EBANDS = -2391.44307997
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.45842527 eV
energy without entropy = -416.45853734 energy(sigma->0) = -416.45846262
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12058
total energy-change (2. order) :-0.5219093E-01 (-0.6130495E-03)
number of electron 674.0000009 magnetization 0.2375733
augmentation part 200.1622566 magnetization 0.2144865
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.503021 electrons x Angstroem
Tr[quadrupol] -14421.029377
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007403 eV
added-field ion interaction -20.748599 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35710E-01 rms(broyden)= 0.35707E-01
rms(prec ) = 0.38395E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3448
22.7927 6.1005 3.1999 2.2213 2.2213 1.7448 1.5139 1.4326 1.4326 1.2028
0.9469 0.9469 0.9010 0.9010 0.7123 0.7123 0.6775 0.6775 0.5547 0.5547
0.5159 0.4466 0.3818 0.3818 0.3551 0.3551 0.3548 0.1840 0.1840 0.3094
0.2825 0.2825 0.2968 0.1640 0.1686 0.1734 0.1809 0.1954 0.1917 0.2620
0.2300 0.2373 0.2446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.89629136
Ewald energy TEWEN = 352975.21637414
-Hartree energ DENC = -403009.89107253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.16021647
PAW double counting = 61467.54862313 -59845.99316474
entropy T*S EENTRO = -0.00006994
eigenvalues EBANDS = -2392.39844739
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.51061619 eV
energy without entropy = -416.51054625 energy(sigma->0) = -416.51059288
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11426
total energy-change (2. order) :-0.5792739E-01 (-0.3162569E-03)
number of electron 674.0000009 magnetization 0.0528915
augmentation part 200.1590853 magnetization 0.0287517
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.516398 electrons x Angstroem
Tr[quadrupol] -14419.844419
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007802 eV
added-field ion interaction -41.330060 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32440E-01 rms(broyden)= 0.32438E-01
rms(prec ) = 0.35760E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3710
23.1786 7.2600 3.1314 2.2130 2.2130 1.8720 1.8720 1.4325 1.4325 1.2529
0.9447 0.9447 0.9003 0.8057 0.8057 0.7174 0.7174 0.5615 0.5615 0.6027
0.5091 0.5091 0.5092 0.3778 0.3778 0.3789 0.3396 0.3396 0.1859 0.1859
0.3042 0.2798 0.2798 0.2858 0.1640 0.1664 0.1715 0.1799 0.1941 0.1916
0.2627 0.2301 0.2374 0.2446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1312.31443070
Ewald energy TEWEN = 352975.21637414
-Hartree energ DENC = -403007.07258034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.08622436
PAW double counting = 61467.81044749 -59846.28040952
entropy T*S EENTRO = -0.00007573
eigenvalues EBANDS = -2374.59358800
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.56854358 eV
energy without entropy = -416.56846785 energy(sigma->0) = -416.56851834
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10997
total energy-change (2. order) :-0.5897510E-01 (-0.1465149E-03)
number of electron 674.0000009 magnetization -0.0289082
augmentation part 200.1623055 magnetization -0.0261547
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.524553 electrons x Angstroem
Tr[quadrupol] -14419.255956
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008050 eV
added-field ion interaction -51.373138 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27745E-01 rms(broyden)= 0.27745E-01
rms(prec ) = 0.30143E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1170
13.9707 4.9799 1.9397 1.9397 2.0874 2.0874 2.0006 0.9877 0.9877 1.2655
1.1992 1.1426 0.7049 0.7049 0.7138 0.7138 0.6132 0.5440 0.5440 0.4068
0.4068 0.1106 0.3703 0.3703 0.3343 0.3205 0.3205 0.3119 0.1639 0.1726
0.1702 0.1882 0.1995 0.2224 0.2224 0.2786 0.2647 0.2326 0.2466 0.2402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1302.27110450
Ewald energy TEWEN = 352975.21637414
-Hartree energ DENC = -403004.43109467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.01501128
PAW double counting = 61467.38930832 -59845.88200922
entropy T*S EENTRO = -0.00008362
eigenvalues EBANDS = -2367.15676272
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.62751868 eV
energy without entropy = -416.62743506 energy(sigma->0) = -416.62749081
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10973
total energy-change (2. order) :-0.3124531E-01 (-0.1009752E-03)
number of electron 674.0000009 magnetization 0.0436582
augmentation part 200.1606244 magnetization 0.0601977
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 -0.536282 electrons x Angstroem
Tr[quadrupol] -14419.018784
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008414 eV
added-field ion interaction -57.322076 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20435E-01 rms(broyden)= 0.20433E-01
rms(prec ) = 0.22334E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1237
14.3415 5.1981 1.9541 1.9541 2.2104 2.2104 2.0071 1.2632 1.2632 0.9870
0.9870 0.9449 0.9449 0.7355 0.7355 0.5671 0.5671 0.5948 0.5948 0.5350
0.3778 0.3778 0.1105 0.3804 0.3635 0.3291 0.3291 0.3123 0.3081 0.1639
0.1726 0.1702 0.1882 0.2011 0.2196 0.2196 0.2721 0.2306 0.2587 0.2486
0.2436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1296.32180236
Ewald energy TEWEN = 352975.21637414
-Hartree energ DENC = -403006.14823864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.98518773
PAW double counting = 61465.37029775 -59843.86238232
entropy T*S EENTRO = 0.00014193
eigenvalues EBANDS = -2359.49258025
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.65876399 eV
energy without entropy = -416.65890592 energy(sigma->0) = -416.65881130
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10653
total energy-change (2. order) :-0.2937898E-01 (-0.4032539E-04)
number of electron 674.0000009 magnetization 0.1428024
augmentation part 200.1563285 magnetization 0.1387439
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 -0.544252 electrons x Angstroem
Tr[quadrupol] -14418.933477
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008666 eV
added-field ion interaction -59.797871 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14709E-01 rms(broyden)= 0.14707E-01
rms(prec ) = 0.16076E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1435
14.5117 5.7840 1.9515 1.9515 2.3727 2.3727 2.0621 1.2963 1.2963 0.9906
0.9906 1.0472 1.0472 0.7796 0.7796 0.6316 0.6316 0.6025 0.5553 0.5553
0.3874 0.3874 0.1097 0.3687 0.3687 0.3630 0.3207 0.3207 0.3103 0.2975
0.1639 0.1726 0.1701 0.1880 0.1987 0.2214 0.2214 0.2706 0.2327 0.2552
0.2480 0.2405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1293.84575572
Ewald energy TEWEN = 352975.21637414
-Hartree energ DENC = -403007.55897866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.96121028
PAW double counting = 61466.21011890 -59844.70360074
entropy T*S EENTRO = 0.00018658
eigenvalues EBANDS = -2355.60984251
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.68814297 eV
energy without entropy = -416.68832955 energy(sigma->0) = -416.68820517
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11179
total energy-change (2. order) :-0.3196169E-01 (-0.4693945E-04)
number of electron 674.0000009 magnetization 0.1301005
augmentation part 200.1513937 magnetization 0.0991415
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 -0.552958 electrons x Angstroem
Tr[quadrupol] -14418.946143
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008945 eV
added-field ion interaction -60.754388 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10230E-01 rms(broyden)= 0.10227E-01
rms(prec ) = 0.11068E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1623
14.9897 6.2768 2.4886 2.4886 1.9500 1.9500 2.0760 1.3921 1.3921 0.9841
0.9841 1.0423 1.0423 0.8179 0.8179 0.6582 0.6582 0.5985 0.5193 0.5193
0.4139 0.4139 0.4865 0.1102 0.3864 0.3864 0.3349 0.3177 0.3177 0.3106
0.1639 0.1726 0.1700 0.1881 0.1978 0.2214 0.2214 0.2807 0.2706 0.2324
0.2463 0.2463 0.2439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1292.88895952
Ewald energy TEWEN = 352975.21637414
-Hartree energ DENC = -403009.82110709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.93909510
PAW double counting = 61467.10574398 -59845.59957281
entropy T*S EENTRO = 0.00021421
eigenvalues EBANDS = -2352.40044501
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.72010466 eV
energy without entropy = -416.72031886 energy(sigma->0) = -416.72017606
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9890
total energy-change (2. order) :-0.2038450E-01 (-0.1992623E-04)
number of electron 674.0000009 magnetization 0.0441386
augmentation part 200.1492374 magnetization 0.0124390
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 -0.559545 electrons x Angstroem
Tr[quadrupol] -14419.045655
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009160 eV
added-field ion interaction -59.808596 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72890E-02 rms(broyden)= 0.72858E-02
rms(prec ) = 0.80105E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1926
16.2041 6.3234 2.6433 2.6433 1.9559 1.9559 2.0651 1.4477 1.4477 1.2485
0.9712 0.9712 0.9734 0.9734 0.7299 0.7299 0.6449 0.6449 0.6085 0.5467
0.5467 0.3937 0.3937 0.1091 0.4175 0.4073 0.3559 0.3345 0.3168 0.3168
0.3090 0.1639 0.1724 0.1704 0.1884 0.2013 0.2171 0.2171 0.2701 0.2789
0.2304 0.2426 0.2452 0.2452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1293.83453701
Ewald energy TEWEN = 352975.21637414
-Hartree energ DENC = -403011.40262946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.92233483
PAW double counting = 61466.99382487 -59845.48910390
entropy T*S EENTRO = 0.00031290
eigenvalues EBANDS = -2351.76677284
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.74048915 eV
energy without entropy = -416.74080205 energy(sigma->0) = -416.74059345
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9445
total energy-change (2. order) :-0.1060646E-01 (-0.1064167E-04)
number of electron 674.0000009 magnetization 0.0228124
augmentation part 200.1491998 magnetization 0.0080199
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 -0.565865 electrons x Angstroem
Tr[quadrupol] -14419.068654
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009368 eV
added-field ion interaction -60.484138 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43442E-02 rms(broyden)= 0.43414E-02
rms(prec ) = 0.51364E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1309
13.2894 5.1371 3.3291 1.6227 1.6227 2.0413 2.0413 1.9165 1.3618 1.0672
0.7368 0.7368 0.7466 0.7466 0.6731 0.6731 0.6278 0.5420 0.5420 0.5296
0.4302 0.4302 0.0928 0.3565 0.3565 0.3580 0.1634 0.1711 0.1711 0.1930
0.1930 0.1864 0.3215 0.3075 0.2771 0.2680 0.2333 0.2452 0.2440 0.2550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1293.15878692
Ewald energy TEWEN = 352975.21637414
-Hartree energ DENC = -403012.59167308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.91127086
PAW double counting = 61466.35395516 -59844.85085909
entropy T*S EENTRO = 0.00052743
eigenvalues EBANDS = -2349.90011128
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.75109562 eV
energy without entropy = -416.75162305 energy(sigma->0) = -416.75127143
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8788
total energy-change (2. order) :-0.4527889E-02 (-0.5922637E-05)
number of electron 674.0000009 magnetization 0.0322799
augmentation part 200.1485554 magnetization 0.0224440
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 -0.569630 electrons x Angstroem
Tr[quadrupol] -14419.170500
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009493 eV
added-field ion interaction -59.187024 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31696E-02 rms(broyden)= 0.31683E-02
rms(prec ) = 0.37366E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1363
13.3390 5.3332 3.7269 1.6300 1.6300 2.0187 2.0187 2.0549 1.4192 0.9565
0.7462 0.7462 0.8363 0.8363 0.6936 0.6936 0.5680 0.5680 0.6269 0.5121
0.0927 0.4510 0.4078 0.4078 0.3526 0.3468 0.3468 0.1632 0.1934 0.1934
0.1710 0.1710 0.1864 0.3212 0.3079 0.2766 0.2674 0.2555 0.2335 0.2448
0.2434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1294.45577590
Ewald energy TEWEN = 352975.21637414
-Hartree energ DENC = -403013.52368315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.90729451
PAW double counting = 61466.22712001 -59844.72126409
entropy T*S EENTRO = 0.00076709
eigenvalues EBANDS = -2350.26864122
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.75562350 eV
energy without entropy = -416.75639059 energy(sigma->0) = -416.75587920
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8292
total energy-change (2. order) :-0.1879640E-02 (-0.5167115E-05)
number of electron 674.0000009 magnetization 0.0276388
augmentation part 200.1476597 magnetization 0.0183054
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.573298 electrons x Angstroem
Tr[quadrupol] -14419.282500
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009615 eV
added-field ion interaction -57.857654 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29585E-02 rms(broyden)= 0.29573E-02
rms(prec ) = 0.32959E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1408
13.4828 5.5992 3.8360 1.6379 1.6379 2.0079 2.0079 1.9709 1.6909 0.9804
0.9804 0.7421 0.7421 0.7523 0.7523 0.6069 0.6069 0.6435 0.6435 0.5521
0.5521 0.0891 0.4412 0.4301 0.3580 0.3443 0.3443 0.1627 0.1709 0.1709
0.1894 0.1894 0.1890 0.3209 0.3079 0.2287 0.2760 0.2651 0.2679 0.2562
0.2444 0.2430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1295.78502329
Ewald energy TEWEN = 352975.21637414
-Hartree energ DENC = -403014.72617289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.90709083
PAW double counting = 61466.24636490 -59844.73985988
entropy T*S EENTRO = 0.00115595
eigenvalues EBANDS = -2350.39811280
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.75750315 eV
energy without entropy = -416.75865910 energy(sigma->0) = -416.75788846
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7621
total energy-change (2. order) :-0.1455671E-02 (-0.2692256E-05)
number of electron 674.0000009 magnetization 0.0171202
augmentation part 200.1476175 magnetization 0.0100759
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.575698 electrons x Angstroem
Tr[quadrupol] -14419.385923
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009696 eV
added-field ion interaction -56.382119 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30597E-02 rms(broyden)= 0.30591E-02
rms(prec ) = 0.32777E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1522
13.5026 6.0356 4.0112 2.1434 2.0723 2.0723 1.6569 1.6569 1.5959 1.0344
1.0344 0.7362 0.7362 0.8259 0.8259 0.6951 0.6951 0.6017 0.6017 0.6166
0.5216 0.4358 0.4279 0.4279 0.0923 0.3571 0.3439 0.3439 0.3198 0.3086
0.1633 0.1831 0.1831 0.1713 0.1713 0.1972 0.2194 0.2765 0.2677 0.2358
0.2557 0.2471 0.2444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1297.26047721
Ewald energy TEWEN = 352975.21637414
-Hartree energ DENC = -403015.49051284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.90620316
PAW double counting = 61466.17541394 -59844.66747974
entropy T*S EENTRO = 0.00143354
eigenvalues EBANDS = -2351.11150154
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.75895882 eV
energy without entropy = -416.76039236 energy(sigma->0) = -416.75943666
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7072
total energy-change (2. order) :-0.8011190E-03 (-0.1631814E-05)
number of electron 674.0000009 magnetization 0.0001001
augmentation part 200.1477156 magnetization -0.0037013
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.577920 electrons x Angstroem
Tr[quadrupol] -14419.488532
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009771 eV
added-field ion interaction -54.875417 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28059E-02 rms(broyden)= 0.28055E-02
rms(prec ) = 0.30421E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1589
13.5058 6.1901 4.1732 1.6573 1.6573 2.3114 2.0660 2.0660 1.5637 1.5637
0.9265 0.9265 0.7398 0.7398 0.7765 0.7765 0.6946 0.6010 0.6010 0.6167
0.5510 0.4964 0.1017 0.4174 0.4174 0.4070 0.1626 0.1710 0.1710 0.1810
0.1810 0.2002 0.2002 0.3554 0.3345 0.3345 0.3172 0.3092 0.2766 0.2671
0.2367 0.2563 0.2467 0.2444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1298.76710453
Ewald energy TEWEN = 352975.21637414
-Hartree energ DENC = -403016.14241443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.90612999
PAW double counting = 61466.02158855 -59844.51230581
entropy T*S EENTRO = 0.00166139
eigenvalues EBANDS = -2351.96853161
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.75975993 eV
energy without entropy = -416.76142133 energy(sigma->0) = -416.76031373
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7011
total energy-change (2. order) :-0.7835610E-03 (-0.1590382E-05)
number of electron 674.0000009 magnetization 0.0045169
augmentation part 200.1479219 magnetization 0.0032862
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.578855 electrons x Angstroem
Tr[quadrupol] -14419.580414
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009803 eV
added-field ion interaction -53.237171 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18714E-02 rms(broyden)= 0.18709E-02
rms(prec ) = 0.21920E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0151
10.2937 4.1936 2.4376 2.4376 1.9745 1.9745 1.5845 1.5845 1.2509 0.8034
0.8034 0.9276 0.7872 0.7872 0.6267 0.6267 0.6557 0.5718 0.5718 0.4436
0.4436 0.4693 0.1276 0.1276 0.3817 0.3612 0.1635 0.1718 0.1684 0.1924
0.1924 0.3305 0.3097 0.3033 0.2288 0.2827 0.2695 0.2529 0.2462 0.2436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1300.40531884
Ewald energy TEWEN = 352975.21637414
-Hartree energ DENC = -403016.36033464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.90537780
PAW double counting = 61465.83253446 -59844.32075885
entropy T*S EENTRO = 0.00164832
eigenvalues EBANDS = -2353.39133687
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.76054350 eV
energy without entropy = -416.76219181 energy(sigma->0) = -416.76109293
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5549
total energy-change (2. order) :-0.3099916E-03 (-0.4412997E-06)
number of electron 674.0000009 magnetization -0.0021823
augmentation part 200.1480020 magnetization -0.0037804
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.579691 electrons x Angstroem
Tr[quadrupol] -14419.676984
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009831 eV
added-field ion interaction -51.584409 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19003E-02 rms(broyden)= 0.18998E-02
rms(prec ) = 0.22172E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0208
10.3063 4.3688 2.5302 2.5302 2.0389 2.0389 1.5810 1.5810 1.2983 0.7992
0.7992 0.9255 0.8307 0.8307 0.6744 0.6744 0.6782 0.6133 0.5618 0.5618
0.4441 0.4441 0.4263 0.1097 0.3816 0.1329 0.3512 0.1645 0.1680 0.1718
0.1923 0.1923 0.3247 0.3074 0.2952 0.2795 0.2336 0.2689 0.2533 0.2465
0.2436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1302.05805264
Ewald energy TEWEN = 352975.21637414
-Hartree energ DENC = -403016.69826765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.90525570
PAW double counting = 61465.81379090 -59844.30158767
entropy T*S EENTRO = 0.00182106
eigenvalues EBANDS = -2354.70692592
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.76085349 eV
energy without entropy = -416.76267455 energy(sigma->0) = -416.76146051
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5500
total energy-change (2. order) :-0.1425972E-03 (-0.3628458E-06)
number of electron 674.0000009 magnetization 0.0023225
augmentation part 200.1481752 magnetization 0.0023141
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.580819 electrons x Angstroem
Tr[quadrupol] -14419.683955
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009869 eV
added-field ion interaction -51.684872 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19622E-02 rms(broyden)= 0.19616E-02
rms(prec ) = 0.23112E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0237
10.3107 4.5582 2.6451 2.6451 1.9389 1.9389 1.8344 1.4986 1.3788 1.0224
0.9056 0.9056 0.7771 0.7771 0.7450 0.6731 0.6731 0.5892 0.5892 0.5856
0.4308 0.4308 0.0991 0.4476 0.3845 0.1499 0.1656 0.1672 0.1720 0.1929
0.1929 0.3785 0.3386 0.3386 0.2242 0.2989 0.2989 0.2786 0.2692 0.2540
0.2436 0.2466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1301.95755163
Ewald energy TEWEN = 352975.21637414
-Hartree energ DENC = -403016.97143301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.90491792
PAW double counting = 61465.71791768 -59844.20512146
entropy T*S EENTRO = 0.00198919
eigenvalues EBANDS = -2354.33382548
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.76099608 eV
energy without entropy = -416.76298527 energy(sigma->0) = -416.76165915
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6582
total energy-change (2. order) :-0.1976597E-03 (-0.5743049E-06)
number of electron 674.0000009 magnetization 0.0058665
augmentation part 200.1480514 magnetization 0.0050625
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.578508 electrons x Angstroem
Tr[quadrupol] -14421.271745
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009791 eV
added-field ion interaction -20.410146 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32135E-02 rms(broyden)= 0.32132E-02
rms(prec ) = 0.46410E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0272
10.3143 4.8062 2.8677 2.7419 1.7813 1.7813 1.8726 1.5484 1.5484 1.3087
1.0098 0.8084 0.8084 0.7856 0.7856 0.6994 0.6480 0.6480 0.0212 0.6063
0.5103 0.5103 0.4304 0.4304 0.1011 0.3864 0.3864 0.1642 0.1694 0.1742
0.1901 0.1901 0.3483 0.3483 0.3268 0.2231 0.2978 0.2978 0.2762 0.2693
0.2548 0.2435 0.2466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.23235513
Ewald energy TEWEN = 352975.21637414
-Hartree energ DENC = -403017.30217242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.90482619
PAW double counting = 61465.70147528 -59844.18805097
entropy T*S EENTRO = 0.00205514
eigenvalues EBANDS = -2385.27868954
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.76119374 eV
energy without entropy = -416.76324888 energy(sigma->0) = -416.76187879
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4417
total energy-change (2. order) :-0.2544605E-04 (-0.1172453E-06)
number of electron 674.0000009 magnetization 0.0069385
augmentation part 200.1480154 magnetization 0.0055490
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.577608 electrons x Angstroem
Tr[quadrupol] -14422.061229
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009761 eV
added-field ion interaction -4.868046 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33150E-02 rms(broyden)= 0.33148E-02
rms(prec ) = 0.48401E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0602
10.5520 5.6415 3.5970 2.6612 1.4423 1.4423 1.9469 1.8432 1.8432 1.3214
0.8548 0.8548 0.9868 0.8576 0.8576 0.7841 0.6560 0.6560 0.6618 0.0150
0.5196 0.5196 0.4528 0.4528 0.0998 0.4147 0.3916 0.3325 0.3325 0.3508
0.1643 0.1691 0.1743 0.1898 0.1898 0.3218 0.2185 0.2932 0.2932 0.2797
0.2689 0.2544 0.2436 0.2476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.77448611
Ewald energy TEWEN = 352975.21637414
-Hartree energ DENC = -403017.37767590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.90487135
PAW double counting = 61465.66335553 -59844.14973256
entropy T*S EENTRO = 0.00207458
eigenvalues EBANDS = -2400.74560575
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.76121919 eV
energy without entropy = -416.76329377 energy(sigma->0) = -416.76191072
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3446
total energy-change (2. order) :-0.9813622E-05 (-0.2788426E-07)
number of electron 674.0000009 magnetization 0.0069385
augmentation part 200.1480154 magnetization 0.0055490
DIPCOR: dipole corrections for dipol
direction 3 min pos 241,
dipolmoment 0.000000 0.000000 -0.576967 electrons x Angstroem
Tr[quadrupol] -14422.498904
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009739 eV
added-field ion interaction 3.744651 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.38720454
Ewald energy TEWEN = 352975.21637414
-Hartree energ DENC = -403017.37098430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.90484537
PAW double counting = 61465.66419902 -59844.15066459
entropy T*S EENTRO = 0.00205272
eigenvalues EBANDS = -2409.36488923
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.76122900 eV
energy without entropy = -416.76328172 energy(sigma->0) = -416.76191324
--------------------------------------------------------------------------------------------------------
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 -73.6601 2 -73.6519 3 -73.6519 4 -73.6577 5 -73.6622
6 -73.6589 7 -73.6578 8 -73.6633 9 -73.6670 10 -73.6502
11 -73.6606 12 -73.6477 13 -73.6621 14 -73.6495 15 -73.6658
16 -73.6556 17 -74.1710 18 -74.1864 19 -74.1730 20 -74.1726
21 -74.1663 22 -74.1812 23 -74.1748 24 -74.1955 25 -74.1774
26 -74.1699 27 -74.1728 28 -74.1709 29 -74.1775 30 -74.1762
31 -74.1766 32 -74.1886 33 -74.2261 34 -74.1718 35 -74.1995
36 -74.1805 37 -74.1652 38 -74.1627 39 -74.1708 40 -74.1688
41 -74.1859 42 -74.1740 43 -74.1775 44 -74.1772 45 -74.1666
46 -74.1740 47 -74.1937 48 -74.1606 49 -73.7626 50 -73.6276
51 -73.6844 52 -73.6443 53 -73.7001 54 -73.6380 55 -73.6701
56 -73.6600 57 -73.6520 58 -73.6625 59 -73.6573 60 -73.6650
61 -73.6797 62 -73.7278 63 -73.6516 64 -73.6640 65 -39.1619
66 -38.7698 67 -39.1880 68 -39.7184 69 -76.3138 70 -75.9971
71 -77.3442 72 -76.9796 73 -95.3757
E-fermi : -0.0070 XC(G=0): -5.1379 alpha+bet : -5.3783
Fermi energy: -0.0069907807
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.8170 1.00000
2 -21.2001 1.00000
3 -20.4636 1.00000
4 -20.1428 1.00000
5 -11.3482 1.00000
6 -9.6135 1.00000
7 -8.3271 1.00000
8 -8.2741 1.00000
9 -8.1192 1.00000
10 -7.7782 1.00000
11 -7.7750 1.00000
12 -7.7703 1.00000
13 -7.7663 1.00000
14 -7.7637 1.00000
15 -7.7627 1.00000
16 -7.3308 1.00000
17 -7.2549 1.00000
18 -7.1306 1.00000
19 -7.0860 1.00000
20 -6.9447 1.00000
21 -6.8433 1.00000
22 -6.8398 1.00000
23 -6.8375 1.00000
24 -6.7016 1.00000
25 -6.7001 1.00000
26 -6.6972 1.00000
27 -6.6939 1.00000
28 -6.6839 1.00000
29 -6.6797 1.00000
30 -6.6746 1.00000
31 -6.6728 1.00000
32 -6.6612 1.00000
33 -6.2420 1.00000
34 -6.2380 1.00000
35 -6.2346 1.00000
36 -5.9872 1.00000
37 -5.9477 1.00000
38 -5.9415 1.00000
39 -5.9398 1.00000
40 -5.9373 1.00000
41 -5.9291 1.00000
42 -5.9280 1.00000
43 -5.9261 1.00000
44 -5.9247 1.00000
45 -5.9222 1.00000
46 -5.9201 1.00000
47 -5.9194 1.00000
48 -5.9161 1.00000
49 -5.9132 1.00000
50 -5.9122 1.00000
51 -5.8548 1.00000
52 -5.8306 1.00000
53 -5.8259 1.00000
54 -5.7836 1.00000
55 -5.7710 1.00000
56 -5.7684 1.00000
57 -5.7678 1.00000
58 -5.7651 1.00000
59 -5.7614 1.00000
60 -5.6836 1.00000
61 -5.5905 1.00000
62 -5.5749 1.00000
63 -5.5698 1.00000
64 -5.5660 1.00000
65 -5.5640 1.00000
66 -5.5360 1.00000
67 -5.4561 1.00000
68 -5.4465 1.00000
69 -5.4435 1.00000
70 -5.4429 1.00000
71 -5.4400 1.00000
72 -5.4390 1.00000
73 -5.1127 1.00000
74 -5.1028 1.00000
75 -5.0999 1.00000
76 -5.0969 1.00000
77 -5.0952 1.00000
78 -5.0893 1.00000
79 -5.0288 1.00000
80 -5.0022 1.00000
81 -4.9974 1.00000
82 -4.9657 1.00000
83 -4.9486 1.00000
84 -4.9451 1.00000
85 -4.9323 1.00000
86 -4.9299 1.00000
87 -4.9272 1.00000
88 -4.9053 1.00000
89 -4.8997 1.00000
90 -4.8952 1.00000
91 -4.8907 1.00000
92 -4.8893 1.00000
93 -4.8863 1.00000
94 -4.8076 1.00000
95 -4.5225 1.00000
96 -4.5015 1.00000
97 -4.4838 1.00000
98 -4.4834 1.00000
99 -4.4789 1.00000
100 -4.4714 1.00000
101 -4.4433 1.00000
102 -4.4345 1.00000
103 -4.4315 1.00000
104 -4.4301 1.00000
105 -4.4246 1.00000
106 -4.4234 1.00000
107 -4.4213 1.00000
108 -4.4188 1.00000
109 -4.4169 1.00000
110 -4.4148 1.00000
111 -4.4086 1.00000
112 -4.3949 1.00000
113 -4.3096 1.00000
114 -4.2934 1.00000
115 -4.2899 1.00000
116 -4.2892 1.00000
117 -4.2868 1.00000
118 -4.2827 1.00000
119 -4.2502 1.00000
120 -4.0915 1.00000
121 -4.0278 1.00000
122 -4.0088 1.00000
123 -3.9982 1.00000
124 -3.9965 1.00000
125 -3.9886 1.00000
126 -3.9841 1.00000
127 -3.9815 1.00000
128 -3.9792 1.00000
129 -3.9129 1.00000
130 -3.9082 1.00000
131 -3.9058 1.00000
132 -3.8833 1.00000
133 -3.8657 1.00000
134 -3.8521 1.00000
135 -3.8449 1.00000
136 -3.8417 1.00000
137 -3.8297 1.00000
138 -3.8263 1.00000
139 -3.7931 1.00000
140 -3.7064 1.00000
141 -3.6957 1.00000
142 -3.6948 1.00000
143 -3.6920 1.00000
144 -3.6867 1.00000
145 -3.6794 1.00000
146 -3.6761 1.00000
147 -3.6736 1.00000
148 -3.6584 1.00000
149 -3.6019 1.00000
150 -3.5644 1.00000
151 -3.5636 1.00000
152 -3.4676 1.00000
153 -3.4648 1.00000
154 -3.4604 1.00000
155 -3.4584 1.00000
156 -3.4506 1.00000
157 -3.4466 1.00000
158 -3.3771 1.00000
159 -3.3747 1.00000
160 -3.3653 1.00000
161 -3.3118 1.00000
162 -3.2708 1.00000
163 -3.2112 1.00000
164 -3.2078 1.00000
165 -3.2062 1.00000
166 -3.2023 1.00000
167 -3.1980 1.00000
168 -3.1909 1.00000
169 -3.1118 1.00000
170 -3.1072 1.00000
171 -3.1051 1.00000
172 -3.0988 1.00000
173 -3.0933 1.00000
174 -3.0850 1.00000
175 -3.0727 1.00000
176 -3.0468 1.00000
177 -3.0364 1.00000
178 -3.0342 1.00000
179 -3.0258 1.00000
180 -3.0186 1.00000
181 -3.0132 1.00000
182 -3.0115 1.00000
183 -3.0085 1.00000
184 -3.0076 1.00000
185 -3.0015 1.00000
186 -3.0003 1.00000
187 -2.9981 1.00000
188 -2.9949 1.00000
189 -2.9924 1.00000
190 -2.9908 1.00000
191 -2.9885 1.00000
192 -2.9864 1.00000
193 -2.9783 1.00000
194 -2.9774 1.00000
195 -2.9655 1.00000
196 -2.9263 1.00000
197 -2.8798 1.00000
198 -2.8671 1.00000
199 -2.8658 1.00000
200 -2.8607 1.00000
201 -2.8562 1.00000
202 -2.8348 1.00000
203 -2.8206 1.00000
204 -2.8123 1.00000
205 -2.7964 1.00000
206 -2.7940 1.00000
207 -2.7869 1.00000
208 -2.7404 1.00000
209 -2.7303 1.00000
210 -2.7185 1.00000
211 -2.7070 1.00000
212 -2.7010 1.00000
213 -2.6906 1.00000
214 -2.6827 1.00000
215 -2.6761 1.00000
216 -2.6684 1.00000
217 -2.4475 1.00000
218 -2.3783 1.00000
219 -2.3129 1.00000
220 -2.3071 1.00000
221 -2.2999 1.00000
222 -2.2960 1.00000
223 -2.2938 1.00000
224 -2.2911 1.00000
225 -2.2420 1.00000
226 -2.2361 1.00000
227 -2.2340 1.00000
228 -2.2308 1.00000
229 -2.2254 1.00000
230 -2.2239 1.00000
231 -2.1825 1.00000
232 -2.1784 1.00000
233 -2.1712 1.00000
234 -2.1202 1.00000
235 -2.1047 1.00000
236 -2.0741 1.00000
237 -2.0372 1.00000
238 -2.0323 1.00000
239 -2.0308 1.00000
240 -2.0245 1.00000
241 -2.0217 1.00000
242 -2.0161 1.00000
243 -1.9469 1.00000
244 -1.9401 1.00000
245 -1.9370 1.00000
246 -1.9300 1.00000
247 -1.8630 1.00000
248 -1.8133 1.00000
249 -1.6706 1.00000
250 -1.6550 1.00000
251 -1.6389 1.00000
252 -1.6381 1.00000
253 -1.6358 1.00000
254 -1.6291 1.00000
255 -1.5938 1.00000
256 -1.5824 1.00000
257 -1.5686 1.00000
258 -1.5605 1.00000
259 -1.5542 1.00000
260 -1.5502 1.00000
261 -1.5497 1.00000
262 -1.5449 1.00000
263 -1.5247 1.00000
264 -1.5212 1.00000
265 -1.5191 1.00000
266 -1.5155 1.00000
267 -1.5098 1.00000
268 -1.5019 1.00000
269 -1.3622 1.00000
270 -1.3497 1.00000
271 -1.3439 1.00000
272 -1.3390 1.00000
273 -1.3329 1.00000
274 -1.3302 1.00000
275 -1.3000 1.00000
276 -1.2807 1.00000
277 -1.2774 1.00000
278 -1.2732 1.00000
279 -1.2592 1.00000
280 -1.2363 1.00000
281 -1.2273 1.00000
282 -1.2242 1.00000
283 -1.2210 1.00000
284 -1.2167 1.00000
285 -1.1986 1.00000
286 -1.1909 1.00000
287 -1.1070 1.00000
288 -1.0833 1.00000
289 -1.0722 1.00000
290 -1.0675 1.00000
291 -1.0642 1.00000
292 -1.0569 1.00000
293 -1.0507 1.00000
294 -1.0401 1.00000
295 -0.9529 1.00000
296 -0.9507 1.00000
297 -0.9500 1.00000
298 -0.7752 1.00000
299 -0.7654 1.00000
300 -0.7268 1.00000
301 -0.5535 1.00000
302 -0.5496 1.00000
303 -0.5431 1.00000
304 -0.5406 1.00000
305 -0.5380 1.00000
306 -0.5362 1.00000
307 -0.4792 1.00000
308 -0.4755 1.00000
309 -0.4079 1.00000
310 -0.3559 1.00000
311 -0.3439 1.00000
312 -0.3390 1.00000
313 -0.3337 1.00000
314 -0.3018 1.00000
315 -0.2918 1.00000
316 -0.2286 1.00000
317 -0.2012 1.00000
318 -0.1913 1.00000
319 -0.1389 1.00061
320 -0.1378 1.00068
321 -0.1363 1.00078
322 -0.0313 0.86201
323 -0.0239 0.76836
324 0.0221 0.08819
325 0.0227 0.08245
326 0.0255 0.05889
327 0.0303 0.02534
328 0.0312 0.01985
329 0.0343 0.00362
330 0.0392 -0.01522
331 0.0397 -0.01668
332 0.0415 -0.02158
333 0.0489 -0.03345
334 0.0513 -0.03489
335 0.0608 -0.03326
336 0.0803 -0.01656
337 0.0916 -0.00875
338 0.0921 -0.00846
339 0.0942 -0.00738
340 0.2342 -0.00000
341 0.2493 -0.00000
342 0.2560 -0.00000
343 0.2654 -0.00000
344 0.2705 -0.00000
345 0.2715 -0.00000
346 0.2738 -0.00000
347 0.2904 -0.00000
348 0.2910 -0.00000
349 0.2953 -0.00000
350 0.2962 -0.00000
351 0.3002 -0.00000
352 0.3021 -0.00000
353 0.3441 -0.00000
354 0.3947 -0.00000
355 0.5745 -0.00000
356 0.5760 -0.00000
357 0.5777 -0.00000
358 0.6044 -0.00000
359 0.6052 -0.00000
360 0.6060 -0.00000
361 0.6918 -0.00000
362 0.9364 -0.00000
363 0.9531 -0.00000
364 0.9759 -0.00000
365 2.0572 0.00000
366 2.0585 0.00000
367 2.0591 0.00000
368 2.0611 0.00000
369 2.0619 0.00000
370 2.0639 0.00000
371 2.2941 0.00000
372 2.3398 0.00000
373 2.3608 0.00000
374 2.3666 0.00000
375 2.3800 0.00000
376 2.3876 0.00000
377 2.4105 0.00000
378 2.4302 0.00000
379 2.5188 0.00000
380 2.5821 0.00000
381 2.5964 0.00000
382 2.5982 0.00000
383 2.5999 0.00000
384 2.6270 0.00000
385 2.6546 0.00000
386 2.7255 0.00000
387 2.7348 0.00000
388 2.7416 0.00000
389 3.0694 0.00000
390 3.0762 0.00000
391 3.0851 0.00000
392 3.6569 0.00000
393 3.6949 0.00000
394 3.7040 0.00000
395 3.7201 0.00000
396 3.7475 0.00000
397 3.7867 0.00000
398 4.2176 0.00000
399 4.4127 0.00000
400 4.5524 0.00000
401 4.6087 0.00000
402 4.6224 0.00000
403 4.6628 0.00000
404 4.6804 0.00000
405 4.7784 0.00000
406 4.8513 0.00000
407 5.3281 0.00000
408 5.4008 0.00000
409 5.5314 0.00000
410 5.5541 0.00000
411 5.5731 0.00000
412 5.5845 0.00000
413 5.6121 0.00000
414 5.6506 0.00000
415 5.8035 0.00000
416 5.8669 0.00000
417 5.9683 0.00000
418 6.0161 0.00000
419 6.0374 0.00000
420 6.0839 0.00000
421 6.1089 0.00000
422 6.1379 0.00000
423 6.1583 0.00000
424 6.2101 0.00000
425 6.2764 0.00000
426 6.3441 0.00000
427 6.4733 0.00000
428 6.5306 0.00000
429 6.5380 0.00000
430 6.5931 0.00000
431 6.6458 0.00000
432 6.6678 0.00000
433 6.7595 0.00000
434 6.8058 0.00000
435 6.8678 0.00000
436 6.8840 0.00000
437 7.0204 0.00000
438 7.1684 0.00000
439 7.1942 0.00000
440 7.2811 0.00000
441 7.3304 0.00000
442 7.3528 0.00000
443 7.4007 0.00000
444 7.4791 0.00000
445 7.4999 0.00000
446 7.5719 0.00000
447 7.6510 0.00000
448 7.6819 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -23.8169 1.00000
2 -21.2000 1.00000
3 -20.4635 1.00000
4 -20.1428 1.00000
5 -11.3481 1.00000
6 -9.3701 1.00000
7 -8.6925 1.00000
8 -8.3147 1.00000
9 -8.1883 1.00000
10 -8.0775 1.00000
11 -8.0584 1.00000
12 -7.9812 1.00000
13 -7.3815 1.00000
14 -7.3220 1.00000
15 -7.2464 1.00000
16 -7.1876 1.00000
17 -7.1850 1.00000
18 -7.0591 1.00000
19 -6.9672 1.00000
20 -6.8763 1.00000
21 -6.8556 1.00000
22 -6.8498 1.00000
23 -6.8437 1.00000
24 -6.8171 1.00000
25 -6.6718 1.00000
26 -6.6690 1.00000
27 -6.6152 1.00000
28 -6.5143 1.00000
29 -6.5116 1.00000
30 -6.4754 1.00000
31 -6.4483 1.00000
32 -6.4465 1.00000
33 -6.3483 1.00000
34 -6.3417 1.00000
35 -6.3102 1.00000
36 -6.2330 1.00000
37 -6.2310 1.00000
38 -6.2196 1.00000
39 -6.1263 1.00000
40 -6.1166 1.00000
41 -6.1108 1.00000
42 -6.0878 1.00000
43 -6.0832 1.00000
44 -5.9839 1.00000
45 -5.9731 1.00000
46 -5.9593 1.00000
47 -5.9200 1.00000
48 -5.8835 1.00000
49 -5.8700 1.00000
50 -5.8320 1.00000
51 -5.8019 1.00000
52 -5.7969 1.00000
53 -5.7747 1.00000
54 -5.7627 1.00000
55 -5.7479 1.00000
56 -5.7329 1.00000
57 -5.7226 1.00000
58 -5.7200 1.00000
59 -5.7133 1.00000
60 -5.7083 1.00000
61 -5.7006 1.00000
62 -5.6944 1.00000
63 -5.6888 1.00000
64 -5.6617 1.00000
65 -5.6112 1.00000
66 -5.5793 1.00000
67 -5.5413 1.00000
68 -5.5320 1.00000
69 -5.4785 1.00000
70 -5.4497 1.00000
71 -5.4309 1.00000
72 -5.3679 1.00000
73 -5.3596 1.00000
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76 -5.2838 1.00000
77 -5.2813 1.00000
78 -5.1652 1.00000
79 -5.1576 1.00000
80 -5.0535 1.00000
81 -5.0476 1.00000
82 -4.9928 1.00000
83 -4.9832 1.00000
84 -4.9700 1.00000
85 -4.9337 1.00000
86 -4.9203 1.00000
87 -4.8713 1.00000
88 -4.8310 1.00000
89 -4.8191 1.00000
90 -4.8079 1.00000
91 -4.8044 1.00000
92 -4.7676 1.00000
93 -4.7613 1.00000
94 -4.7407 1.00000
95 -4.7242 1.00000
96 -4.6891 1.00000
97 -4.6408 1.00000
98 -4.6391 1.00000
99 -4.5825 1.00000
100 -4.5788 1.00000
101 -4.5361 1.00000
102 -4.5339 1.00000
103 -4.5137 1.00000
104 -4.5024 1.00000
105 -4.4926 1.00000
106 -4.4629 1.00000
107 -4.4594 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) -37.70290
E6 (eV) : -19.9336
E8 (eV) : -17.7693
% 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 388578.07996387836.07170************ -490.57567 -123.86278 121.62516
Hartree398943.62088398372.61568************ -313.58782 -131.05699 104.57478
E(xc) -2990.02858 -2990.76084 -3009.15365 -0.71532 0.04299 0.07727
Local ************************805539.64616 785.68584 251.72432 -227.72178
n-local 308.02800 308.59965 246.77669 -0.22370 -0.36718 -0.57295
augment 3335.82670 3336.02074 3451.11414 0.44116 0.08066 -0.36396
Kinetic 9848.39534 9848.10815 10178.71716 19.07991 2.91952 0.30567
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.67046 -39.61855 -26.65101 0.02147 0.02046 -0.01966
-------------------------------------------------------------------------------------
Total -69.83336 -67.79615 1.93437 0.12587 -0.49901 -2.09548
in kB -36.17766 -35.12227 1.00212 0.06521 -0.25852 -1.08558
external pressure = -23.43 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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0.294E+01 0.143E+01 0.108E+04 -.294E+01 -.143E+01 -.108E+04 0.654E-02 -.114E-01 -.311E+00 -.107E-02 0.116E-02 0.229E+00
0.318E+01 -.520E+01 0.107E+04 -.320E+01 0.517E+01 -.107E+04 0.162E-01 0.176E-01 -.360E+00 -.805E-03 0.314E-02 0.227E+00
-.343E+01 0.445E+01 0.106E+04 0.339E+01 -.445E+01 -.106E+04 0.337E-01 -.118E-02 -.418E+00 0.584E-03 -.328E-02 0.230E+00
0.494E-01 0.597E+00 0.105E+04 -.778E-01 -.615E+00 -.105E+04 0.246E-01 0.208E-01 -.424E+00 0.106E-02 -.121E-02 0.228E+00
0.251E-01 0.669E+01 0.106E+04 -.616E-01 -.670E+01 -.106E+04 0.310E-01 0.188E-01 -.389E+00 0.994E-03 -.296E-02 0.231E+00
0.148E+00 -.341E+01 0.105E+04 -.153E+00 0.333E+01 -.105E+04 0.386E-02 0.888E-01 -.500E+00 -.201E-02 -.341E-03 0.230E+00
0.119E+02 0.192E+02 -.752E+03 -.117E+02 -.191E+02 0.751E+03 -.119E+00 -.404E-01 0.161E+00 0.327E-03 -.370E-03 0.254E+00
0.165E+02 -.551E+01 -.737E+03 -.165E+02 0.550E+01 0.737E+03 0.155E-01 0.861E-02 0.353E+00 0.152E-02 -.801E-03 0.252E+00
0.103E+02 0.974E+01 -.775E+03 -.103E+02 -.974E+01 0.775E+03 0.748E-02 -.316E-03 0.341E+00 0.610E-04 -.189E-02 0.251E+00
0.210E+01 -.412E+01 -.769E+03 -.212E+01 0.410E+01 0.769E+03 0.258E-01 0.246E-01 0.414E+00 -.973E-03 -.116E-02 0.250E+00
0.216E+01 0.149E+02 -.783E+03 -.214E+01 -.149E+02 0.783E+03 -.173E-01 0.217E-01 0.365E+00 0.797E-04 0.127E-02 0.249E+00
-.518E+01 -.559E+01 -.785E+03 0.519E+01 0.560E+01 0.784E+03 -.705E-02 -.660E-02 0.409E+00 -.122E-02 0.995E-03 0.249E+00
0.257E+01 0.566E+01 -.786E+03 -.258E+01 -.569E+01 0.786E+03 0.148E-01 0.422E-01 0.393E+00 -.802E-03 0.384E-03 0.250E+00
0.721E+01 -.644E+01 -.778E+03 -.720E+01 0.650E+01 0.777E+03 -.127E-01 -.571E-01 0.408E+00 0.570E-03 0.146E-02 0.246E+00
-.180E+02 -.737E+01 -.743E+03 0.180E+02 0.734E+01 0.743E+03 0.283E-01 0.229E-01 0.296E+00 -.165E-03 -.864E-03 0.254E+00
-.101E+02 0.162E+02 -.743E+03 0.101E+02 -.162E+02 0.742E+03 -.389E-01 -.106E-02 0.336E+00 0.841E-04 -.660E-03 0.255E+00
-.113E+01 -.909E+01 -.716E+03 0.115E+01 0.910E+01 0.715E+03 -.347E-01 0.788E-02 0.240E+00 -.430E-03 -.543E-03 0.256E+00
-.107E+02 0.661E+01 -.770E+03 0.107E+02 -.672E+01 0.770E+03 -.526E-02 0.100E+00 0.435E+00 -.427E-03 -.149E-02 0.252E+00
-.672E+01 -.179E+02 -.753E+03 0.670E+01 0.180E+02 0.752E+03 0.207E-01 -.648E-01 0.447E+00 -.450E-03 0.143E-02 0.252E+00
-.125E+01 -.223E+01 -.791E+03 0.123E+01 0.224E+01 0.790E+03 0.153E-01 0.682E-02 0.363E+00 -.667E-04 0.326E-03 0.249E+00
0.493E+01 -.202E+02 -.769E+03 -.495E+01 0.202E+02 0.769E+03 0.114E-01 0.413E-01 0.300E+00 0.110E-02 0.919E-03 0.248E+00
-.352E+01 0.657E+01 -.787E+03 0.353E+01 -.656E+01 0.786E+03 -.859E-02 0.162E-02 0.382E+00 0.807E-03 0.127E-02 0.247E+00
0.116E+02 0.634E+02 -.241E+04 -.121E+02 -.643E+02 0.240E+04 0.534E+00 0.946E+00 0.255E+01 0.192E-02 0.478E-03 0.126E+00
0.256E+02 0.622E+02 -.261E+04 -.256E+02 -.625E+02 0.261E+04 0.212E-01 0.247E+00 0.941E+00 0.198E-02 0.526E-02 0.113E+00
0.714E+02 0.552E+02 -.251E+04 -.720E+02 -.560E+02 0.251E+04 0.515E+00 0.784E+00 0.228E+01 0.545E-02 -.742E-03 0.116E+00
-.150E+02 0.658E+02 -.259E+04 0.151E+02 -.660E+02 0.259E+04 -.462E-01 0.129E+00 0.855E+00 -.112E-02 0.836E-02 0.116E+00
0.235E+02 -.836E+02 -.246E+04 -.233E+02 0.845E+02 0.246E+04 -.254E+00 -.831E+00 0.199E+01 0.441E-02 -.598E-02 0.119E+00
0.107E+02 -.251E+02 -.263E+04 -.108E+02 0.252E+02 0.263E+04 0.611E-01 -.355E-01 0.830E+00 0.194E-02 0.160E-02 0.109E+00
0.522E+02 -.294E+02 -.257E+04 -.526E+02 0.296E+02 0.257E+04 0.361E+00 -.235E+00 0.115E+01 0.141E-02 -.333E-02 0.113E+00
0.811E+01 0.854E+01 -.264E+04 -.812E+01 -.851E+01 0.264E+04 0.116E-01 -.295E-01 0.924E+00 -.230E-02 0.280E-02 0.109E+00
0.141E+02 0.192E+02 -.264E+04 -.141E+02 -.193E+02 0.264E+04 0.377E-01 0.117E+00 0.928E+00 0.115E-02 0.128E-02 0.108E+00
0.222E+01 0.120E+02 -.262E+04 -.228E+01 -.121E+02 0.262E+04 0.802E-01 0.629E-02 0.941E+00 -.222E-02 -.153E-02 0.111E+00
-.252E+02 0.184E+02 -.263E+04 0.252E+02 -.185E+02 0.263E+04 0.308E-01 0.673E-01 0.880E+00 -.203E-02 0.379E-02 0.110E+00
-.783E+02 0.223E+02 -.252E+04 0.788E+02 -.225E+02 0.252E+04 -.485E+00 0.257E+00 0.792E+00 -.530E-02 -.474E-03 0.123E+00
-.128E+02 -.212E+02 -.264E+04 0.129E+02 0.213E+02 0.264E+04 -.333E-01 -.178E-01 0.880E+00 -.845E-03 -.325E-03 0.110E+00
-.460E+02 -.824E+02 -.246E+04 0.465E+02 0.829E+02 0.246E+04 -.475E+00 -.528E+00 0.202E+00 -.153E-02 -.577E-02 0.125E+00
-.587E+01 -.513E+02 -.263E+04 0.588E+01 0.515E+02 0.263E+04 -.287E-01 -.672E-01 0.851E+00 0.119E-02 -.161E-02 0.109E+00
-.338E+02 -.278E+02 -.262E+04 0.339E+02 0.279E+02 0.262E+04 -.269E-01 -.235E-01 0.884E+00 -.437E-02 -.303E-02 0.113E+00
-.578E+02 0.563E+02 -.290E+03 0.600E+02 -.594E+02 0.290E+03 -.391E+01 0.468E+01 -.959E+00 -.155E-02 0.828E-03 0.515E-02
-.524E+02 -.541E+02 -.284E+03 0.540E+02 0.562E+02 0.283E+03 -.310E+01 -.320E+01 0.226E+01 -.143E-02 -.245E-02 0.327E-02
-.362E+02 0.236E+02 -.313E+03 0.428E+02 -.262E+02 0.314E+03 -.699E+01 0.271E+01 -.205E+01 0.321E-02 -.815E-03 0.186E-02
0.172E+02 -.929E+02 -.325E+03 -.174E+02 0.100E+03 0.327E+03 -.117E-01 -.769E+01 -.195E+01 0.214E-02 -.219E-02 -.908E-03
-.220E+02 -.561E+02 -.176E+04 -.113E+02 0.627E+02 0.177E+04 0.363E+02 -.698E+01 -.122E+02 0.108E-02 -.953E-02 0.250E-01
0.171E+03 0.443E+00 -.183E+04 -.204E+03 -.251E+02 0.181E+04 0.337E+02 0.249E+02 0.159E+02 0.153E-01 -.510E-02 -.172E-02
-.225E+03 0.203E+03 -.151E+04 0.254E+03 -.232E+03 0.148E+04 -.283E+02 0.275E+02 0.290E+02 -.330E-01 0.305E-01 0.951E-02
0.222E+03 -.749E+02 -.158E+04 -.262E+03 0.886E+02 0.156E+04 0.407E+02 -.143E+02 0.175E+02 0.471E-01 -.158E-01 -.757E-02
-.849E+02 -.405E+02 -.170E+04 0.869E+02 0.423E+02 0.171E+04 -.427E+01 -.106E+01 -.668E+01 -.558E-02 -.201E-02 -.407E-01
-----------------------------------------------------------------------------------------------
-.643E+02 -.273E+02 -.518E+02 -.341E-12 0.242E-12 0.198E-10 0.643E+02 0.273E+02 0.414E+02 0.271E-01 -.549E-02 0.104E+02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00285 6.36613 0.01830 0.001114 -0.002703 -0.012296
9.61905 8.76629 0.01531 -0.001490 0.001442 -0.010062
8.23265 6.36673 0.01545 0.001565 0.000775 -0.014259
6.84468 8.76701 0.02289 0.000051 -0.000026 -0.009900
12.38844 3.96433 0.01924 0.002823 -0.003657 -0.011086
11.00445 1.56205 0.02938 0.003231 -0.002767 -0.005994
9.61851 3.96397 0.01931 0.002305 -0.003097 -0.013418
2.68977 1.56597 0.02270 0.000837 -0.000661 -0.013754
15.16059 8.76624 0.02799 0.001348 -0.001053 -0.012375
13.77244 6.36740 0.01525 0.001565 -0.002484 -0.006271
12.38809 8.76524 0.02206 0.002820 -0.002800 -0.005278
5.45911 6.36646 0.01345 0.000638 0.002795 -0.015091
8.23140 1.56194 0.02532 0.002549 -0.005047 -0.009757
6.84677 3.96338 0.01670 0.000837 -0.002439 -0.022876
5.46033 1.56306 0.02605 -0.001091 -0.002838 -0.003631
4.07379 3.96401 0.01570 -0.000972 -0.001556 -0.006808
12.38890 7.16125 2.31674 0.001431 0.000049 -0.005063
11.00540 4.75847 2.31277 0.004162 0.003190 -0.015935
9.61981 7.16429 2.31088 0.007801 0.001817 -0.022128
13.77578 4.76091 2.30814 0.006999 0.000286 -0.005148
11.00480 9.56146 2.32206 0.006317 0.005211 -0.006389
4.08051 2.36431 2.32249 0.012036 0.008161 0.021726
8.23553 9.56702 2.31233 0.002268 0.016145 -0.014585
12.39501 2.36057 2.32256 0.006312 -0.000820 -0.005621
8.23269 4.76053 2.30618 -0.001342 -0.005252 -0.021500
6.84502 7.16183 2.30859 -0.001115 -0.003479 -0.029627
5.46034 4.76024 2.30458 -0.002522 -0.008610 -0.013971
15.16041 7.15977 2.31339 -0.001237 -0.001455 -0.011760
9.61917 2.35747 2.31917 -0.003850 0.003089 -0.011775
13.77428 9.56116 2.32467 -0.002675 0.001464 -0.004481
6.84714 2.36085 2.31991 -0.004548 0.007062 -0.006458
16.54805 9.55780 2.33025 -0.003091 0.007790 -0.008803
5.46538 3.15631 4.57784 0.033384 0.012530 0.037094
4.07034 5.55519 4.55311 -0.008987 -0.000095 -0.016432
2.68924 3.15515 4.57847 0.008158 0.000389 -0.011336
12.38613 5.55248 4.56724 0.004275 0.002295 -0.011802
6.84672 0.75741 4.58571 -0.002848 -0.005768 -0.007879
11.00365 7.95976 4.57812 0.006232 0.004934 -0.014572
4.07470 0.76051 4.58152 0.004979 0.012106 -0.012309
13.77529 7.96332 4.57484 0.004525 0.007458 -0.007026
9.62455 5.55534 4.55727 0.021072 -0.002260 -0.068508
8.23780 3.15300 4.56531 -0.004258 -0.006404 -0.030022
6.84846 5.55711 4.54661 -0.011768 0.016993 -0.055380
11.00945 3.14704 4.57212 0.015525 -0.009135 -0.042927
8.23206 7.97695 4.55370 -0.003749 0.050609 -0.081814
1.30275 0.75811 4.58403 0.000615 0.010891 -0.005943
5.46071 7.95739 4.57907 0.000335 0.016471 -0.028966
9.61926 0.75536 4.58729 0.002907 0.006478 -0.013324
6.84313 3.94661 6.83530 0.010469 0.031441 0.083995
5.45690 1.54542 6.88597 -0.016349 -0.034911 -0.002631
4.05567 3.95031 6.84944 -0.042698 0.012388 0.014587
8.23336 1.55031 6.88372 0.008752 -0.015828 -0.026462
5.45782 6.36283 6.82763 -0.042255 0.044020 -0.037646
15.15640 8.75665 6.88907 -0.003319 0.013557 -0.010518
13.75728 6.36302 6.84316 -0.007427 0.006791 -0.001372
12.38655 8.75821 6.88518 0.001819 0.001055 -0.006385
2.68290 1.54873 6.88474 0.003441 0.004525 -0.007584
12.38229 3.95309 6.87554 0.022355 0.005610 -0.009666
11.00142 1.55084 6.88846 0.017130 -0.005802 -0.013711
9.63734 3.94864 6.84352 0.037039 0.007443 -0.024925
9.61845 8.76063 6.87778 0.024816 0.047657 -0.011444
8.25322 6.39317 6.79097 0.061266 -0.000288 0.068382
6.84801 8.75988 6.88070 -0.011284 0.041881 -0.014773
11.00358 6.35701 6.87376 0.035986 0.013809 -0.013095
8.24112 3.99041 9.35173 -1.731395 1.630477 -0.240018
8.21510 5.45761 8.66381 -1.494317 -1.122245 0.899317
5.57272 4.87528 9.54628 -0.389892 0.129004 -0.140909
4.69503 6.15247 9.52707 -0.185371 -0.358961 -0.112880
7.55643 4.77914 9.19669 3.039183 -0.470700 -1.269435
4.67011 5.19916 9.27903 0.539835 0.307003 0.410065
8.58386 3.38732 11.09666 0.738880 -0.572803 0.311778
6.47696 4.62979 11.43756 1.567096 -0.589020 1.782442
7.78110 4.17322 12.01190 -2.299236 0.747872 -0.921595
-----------------------------------------------------------------------------------
total drift: -0.001717 0.000116 0.003132
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.4641278529 eV
energy without entropy= -454.4661805715 energy(sigma->0) = -454.46481209
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.203 7.792
2 0.375 0.214 7.203 7.792
3 0.374 0.214 7.203 7.792
4 0.375 0.214 7.203 7.792
5 0.375 0.214 7.203 7.792
6 0.376 0.214 7.203 7.793
7 0.375 0.214 7.203 7.792
8 0.376 0.214 7.203 7.793
9 0.376 0.214 7.202 7.792
10 0.375 0.214 7.204 7.792
11 0.375 0.214 7.202 7.792
12 0.375 0.213 7.204 7.792
13 0.375 0.214 7.203 7.792
14 0.375 0.214 7.203 7.792
15 0.375 0.215 7.202 7.792
16 0.375 0.214 7.203 7.792
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 7.837
20 0.365 0.274 7.199 7.838
21 0.365 0.272 7.198 7.836
22 0.366 0.273 7.198 7.837
23 0.366 0.273 7.198 7.837
24 0.366 0.274 7.196 7.835
25 0.366 0.274 7.198 7.838
26 0.365 0.274 7.199 7.838
27 0.366 0.274 7.199 7.839
28 0.365 0.273 7.198 7.837
29 0.365 0.273 7.198 7.837
30 0.365 0.273 7.197 7.836
31 0.366 0.273 7.198 7.837
32 0.366 0.273 7.196 7.835
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 7.197 7.836
37 0.365 0.272 7.198 7.835
38 0.365 0.272 7.198 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 7.198 7.841
42 0.366 0.275 7.198 7.839
43 0.367 0.276 7.199 7.842
44 0.366 0.275 7.198 7.839
45 0.367 0.274 7.202 7.844
46 0.366 0.274 7.197 7.837
47 0.366 0.275 7.194 7.834
48 0.365 0.273 7.199 7.836
49 0.361 0.220 7.206 7.787
50 0.374 0.213 7.206 7.794
51 0.365 0.212 7.209 7.786
52 0.375 0.214 7.205 7.794
53 0.367 0.216 7.213 7.797
54 0.375 0.214 7.205 7.793
55 0.376 0.215 7.208 7.799
56 0.376 0.215 7.201 7.792
57 0.375 0.214 7.202 7.792
58 0.376 0.215 7.203 7.793
59 0.375 0.215 7.202 7.792
60 0.377 0.218 7.215 7.809
61 0.377 0.217 7.200 7.794
62 0.385 0.231 7.222 7.838
63 0.375 0.215 7.204 7.794
64 0.375 0.216 7.203 7.794
65 1.072 0.556 0.295 1.922
66 1.069 0.564 0.274 1.908
67 1.140 0.634 0.340 2.114
68 1.168 0.615 0.343 2.127
69 0.152 0.624 0.000 0.776
70 0.148 0.636 0.000 0.784
71 0.155 0.625 0.000 0.780
72 0.156 0.617 0.000 0.773
73 0.522 0.698 0.098 1.318
--------------------------------------------------
tot 29.27 21.21 462.23 512.71
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.000 0.000 0.000 0.000
2 0.000 0.000 0.000 0.000
3 0.000 0.000 0.000 0.000
4 0.000 0.000 0.000 0.000
5 0.000 0.000 0.000 0.000
6 0.000 0.000 0.000 0.000
7 0.000 0.000 0.000 0.000
8 0.000 0.000 0.000 0.000
9 0.000 0.000 0.000 0.000
10 0.000 0.000 0.000 0.000
11 0.000 0.000 0.000 0.000
12 0.000 0.000 0.000 0.000
13 0.000 0.000 0.000 0.000
14 0.000 0.000 0.000 0.000
15 0.000 0.000 0.000 0.000
16 0.000 0.000 0.000 0.000
17 0.000 -0.000 0.000 0.000
18 0.000 -0.000 0.000 0.000
19 0.000 -0.000 0.000 0.000
20 0.000 -0.000 0.000 0.000
21 0.000 -0.000 0.000 0.000
22 0.000 -0.000 0.000 0.000
23 0.000 -0.000 0.000 0.000
24 -0.000 -0.000 0.000 0.000
25 -0.000 -0.000 0.000 0.000
26 0.000 -0.000 0.000 0.000
27 0.000 -0.000 0.000 0.000
28 0.000 -0.000 0.000 0.000
29 0.000 -0.000 0.000 0.000
30 0.000 -0.000 0.000 0.000
31 0.000 -0.000 0.000 0.000
32 0.000 -0.000 0.000 0.000
33 -0.000 -0.000 0.000 0.000
34 0.000 -0.000 0.000 0.000
35 -0.000 -0.000 0.000 0.000
36 -0.000 -0.000 0.000 0.000
37 -0.000 -0.000 0.000 0.000
38 -0.000 -0.000 0.000 0.000
39 -0.000 -0.000 0.000 0.000
40 0.000 -0.000 0.000 0.000
41 -0.000 -0.000 0.000 0.000
42 -0.000 -0.000 0.000 0.000
43 -0.000 -0.000 0.000 0.000
44 -0.000 -0.000 0.000 0.000
45 -0.000 -0.000 0.000 0.000
46 -0.000 -0.000 0.000 0.000
47 0.000 -0.000 0.000 0.000
48 -0.000 -0.000 0.000 0.000
49 -0.000 -0.000 -0.000 -0.000
50 -0.000 -0.000 0.000 0.000
51 -0.000 -0.000 -0.000 -0.000
52 -0.000 -0.000 0.000 0.000
53 -0.000 -0.000 0.000 0.000
54 -0.000 -0.000 0.000 0.000
55 -0.000 -0.000 0.000 0.000
56 -0.000 -0.000 0.000 0.000
57 -0.000 -0.000 0.000 0.000
58 -0.000 -0.000 0.000 0.000
59 -0.000 -0.000 0.000 0.000
60 -0.000 -0.000 -0.000 -0.000
61 -0.000 -0.000 0.000 0.000
62 -0.000 -0.000 0.000 -0.000
63 -0.000 -0.000 0.000 0.000
64 -0.000 -0.000 0.000 0.000
65 0.000 -0.000 -0.000 -0.000
66 -0.000 -0.000 -0.000 -0.000
67 -0.000 0.000 0.000 -0.000
68 -0.000 -0.000 0.000 -0.000
69 0.000 -0.000 -0.000 -0.000
70 -0.000 0.000 -0.000 0.000
71 0.000 -0.000 -0.000 -0.000
72 0.000 -0.000 -0.000 -0.000
73 0.000 -0.000 -0.000 0.000
--------------------------------------------------
tot 0.00 -0.00 0.00 0.00
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 6480.642
User time (sec): 4947.210
System time (sec): 1533.432
Elapsed time (sec): 6485.621
Maximum memory used (kb): 217468.
Average memory used (kb): N/A
Minor page faults: 236095
Major page faults: 0
Voluntary context switches: 3774