./iterations/neb1_max2_image03_iter4_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.26 09:48:25
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.661 0.663 0.001- 3 2.77 10 2.77 2 2.77 11 2.77 7 2.77 5 2.77 19 2.79 17 2.80
18 2.80
2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80
21 2.81
3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.77 14 2.77 26 2.79 19 2.80
25 2.80
4 0.161 0.913 0.001- 6 2.77 12 2.77 8 2.77 9 2.77 3 2.77 2 2.77 26 2.79 23 2.79
32 2.80
5 0.911 0.413 0.001- 7 2.77 6 2.77 1 2.77 8 2.77 16 2.77 10 2.77 20 2.79 18 2.80
24 2.81
6 0.911 0.163 0.001- 4 2.77 9 2.77 5 2.77 8 2.77 13 2.77 7 2.77 29 2.79 24 2.80
32 2.81
7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 3 2.77 6 2.77 13 2.77 25 2.79 18 2.80
29 2.80
8 0.161 0.163 0.001- 16 2.77 15 2.77 2 2.77 4 2.77 6 2.77 5 2.77 23 2.80 24 2.80
22 2.80
9 0.911 0.913 0.001- 13 2.77 6 2.77 12 2.77 10 2.77 4 2.77 11 2.77 28 2.79 30 2.80
32 2.80
10 0.911 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 20 2.80 28 2.80
17 2.80
11 0.661 0.913 0.001- 2 2.77 10 2.77 15 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80
30 2.80
12 0.161 0.663 0.001- 9 2.77 4 2.77 10 2.77 16 2.77 3 2.77 14 2.78 26 2.80 27 2.80
28 2.80
13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 29 2.80 31 2.80
30 2.80
14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 16 2.77 3 2.77 12 2.78 27 2.79 25 2.79
31 2.81
15 0.411 0.163 0.001- 2 2.77 11 2.77 8 2.77 13 2.77 16 2.77 14 2.77 22 2.80 31 2.80
21 2.80
16 0.161 0.413 0.001- 8 2.77 15 2.77 5 2.77 14 2.77 12 2.77 10 2.78 27 2.79 20 2.79
22 2.81
17 0.744 0.746 0.080- 19 2.77 40 2.77 36 2.77 21 2.77 30 2.77 38 2.77 28 2.77 20 2.77
18 2.77 1 2.80 10 2.80 11 2.80
18 0.745 0.496 0.080- 41 2.76 36 2.76 20 2.77 25 2.77 17 2.77 29 2.77 24 2.77 19 2.78
44 2.78 5 2.80 7 2.80 1 2.80
19 0.495 0.746 0.080- 45 2.76 21 2.77 41 2.77 17 2.77 23 2.77 38 2.77 25 2.78 26 2.78
18 2.78 1 2.79 3 2.80 2 2.80
20 0.994 0.496 0.079- 34 2.75 18 2.77 36 2.77 24 2.77 28 2.77 17 2.77 22 2.77 27 2.77
35 2.78 5 2.79 16 2.79 10 2.80
21 0.495 0.996 0.080- 19 2.77 23 2.77 30 2.77 17 2.77 39 2.77 38 2.77 31 2.77 22 2.77
37 2.77 11 2.80 15 2.80 2 2.81
22 0.245 0.246 0.080- 33 2.76 35 2.76 27 2.77 31 2.77 23 2.77 39 2.77 21 2.77 24 2.77
20 2.77 15 2.80 8 2.80 16 2.81
23 0.245 0.996 0.080- 45 2.75 24 2.76 21 2.77 22 2.77 19 2.77 39 2.77 32 2.78 26 2.78
46 2.78 4 2.79 8 2.80 2 2.80
24 0.995 0.246 0.080- 35 2.76 44 2.76 23 2.76 20 2.77 22 2.77 18 2.77 29 2.77 46 2.77
32 2.78 6 2.80 8 2.80 5 2.81
25 0.495 0.496 0.080- 43 2.75 41 2.77 18 2.77 42 2.77 31 2.77 27 2.77 29 2.78 26 2.78
19 2.78 7 2.79 14 2.79 3 2.80
26 0.244 0.746 0.080- 43 2.75 45 2.76 32 2.77 28 2.77 27 2.77 25 2.78 19 2.78 23 2.78
47 2.78 4 2.79 3 2.79 12 2.80
27 0.245 0.496 0.079- 43 2.76 34 2.76 22 2.77 31 2.77 20 2.77 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 32 2.77 26 2.77 40 2.77 20 2.77 17 2.77 30 2.77 27 2.77
47 2.78 9 2.79 12 2.80 10 2.80
29 0.745 0.245 0.080- 42 2.75 44 2.77 30 2.77 32 2.77 18 2.77 31 2.77 24 2.77 25 2.78
48 2.78 6 2.79 13 2.80 7 2.80
30 0.744 0.996 0.080- 40 2.76 21 2.77 37 2.77 31 2.77 17 2.77 29 2.77 28 2.77 48 2.77
32 2.77 9 2.80 13 2.80 11 2.80
31 0.495 0.246 0.080- 42 2.76 33 2.76 22 2.77 30 2.77 27 2.77 21 2.77 25 2.77 29 2.77
37 2.78 13 2.80 15 2.80 14 2.81
32 0.995 0.995 0.080- 46 2.77 47 2.77 48 2.77 26 2.77 28 2.77 29 2.77 30 2.77 23 2.78
24 2.78 9 2.80 4 2.80 6 2.81
33 0.329 0.329 0.158- 49 2.76 31 2.76 22 2.76 37 2.77 39 2.77 43 2.77 34 2.78 42 2.78
35 2.78 27 2.78 51 2.79 50 2.82
34 0.078 0.578 0.157- 20 2.75 28 2.76 27 2.76 36 2.77 35 2.77 33 2.78 47 2.78 40 2.78
43 2.78 53 2.79 55 2.80 51 2.80
35 0.078 0.328 0.157- 24 2.76 44 2.76 22 2.76 51 2.76 46 2.77 39 2.77 36 2.77 34 2.77
20 2.78 33 2.78 58 2.81 57 2.82
36 0.828 0.578 0.157- 18 2.76 41 2.76 17 2.77 35 2.77 20 2.77 34 2.77 44 2.77 55 2.77
38 2.78 40 2.78 58 2.81 64 2.81
37 0.578 0.079 0.158- 40 2.77 33 2.77 30 2.77 39 2.77 38 2.77 21 2.77 42 2.77 48 2.77
31 2.78 52 2.80 50 2.80 56 2.80
38 0.578 0.829 0.158- 41 2.77 21 2.77 17 2.77 45 2.77 37 2.77 19 2.77 40 2.77 39 2.77
36 2.78 64 2.80 61 2.80 56 2.80
39 0.328 0.079 0.158- 45 2.76 35 2.77 33 2.77 21 2.77 22 2.77 37 2.77 46 2.77 23 2.77
38 2.77 50 2.80 61 2.80 57 2.81
40 0.828 0.829 0.158- 30 2.76 48 2.77 37 2.77 17 2.77 28 2.77 47 2.77 38 2.77 55 2.78
34 2.78 36 2.78 54 2.81 56 2.81
41 0.579 0.578 0.157- 18 2.76 36 2.76 62 2.76 25 2.77 19 2.77 38 2.77 42 2.77 43 2.78
44 2.78 45 2.79 60 2.80 64 2.81
42 0.579 0.328 0.157- 29 2.75 31 2.76 48 2.76 44 2.77 25 2.77 37 2.77 41 2.77 49 2.78
33 2.78 43 2.78 60 2.80 52 2.82
43 0.328 0.579 0.157- 25 2.75 26 2.75 27 2.76 47 2.77 33 2.77 41 2.78 34 2.78 42 2.78
45 2.78 62 2.79 53 2.79 49 2.80
44 0.829 0.327 0.158- 46 2.76 24 2.76 35 2.76 48 2.77 29 2.77 42 2.77 36 2.77 18 2.78
41 2.78 60 2.78 58 2.80 59 2.81
45 0.327 0.831 0.157- 23 2.75 46 2.76 39 2.76 19 2.76 62 2.76 26 2.76 47 2.77 38 2.77
43 2.78 41 2.79 61 2.82 63 2.82
46 0.078 0.079 0.158- 45 2.76 44 2.76 32 2.77 35 2.77 48 2.77 39 2.77 47 2.77 24 2.77
23 2.78 57 2.80 63 2.80 59 2.81
47 0.078 0.829 0.158- 53 2.76 32 2.77 48 2.77 43 2.77 45 2.77 40 2.77 46 2.77 34 2.78
28 2.78 26 2.78 63 2.80 54 2.81
48 0.829 0.078 0.158- 42 2.76 40 2.77 44 2.77 32 2.77 46 2.77 47 2.77 30 2.77 37 2.77
29 2.78 52 2.80 59 2.80 54 2.80
49 0.412 0.410 0.235- 66 2.71 33 2.76 52 2.77 50 2.77 42 2.78 53 2.79 60 2.79 51 2.80
43 2.80 62 2.82
50 0.412 0.161 0.237- 61 2.75 56 2.76 49 2.77 57 2.77 52 2.78 51 2.78 39 2.80 37 2.80
33 2.82
51 0.160 0.411 0.236- 58 2.75 57 2.76 35 2.76 55 2.78 50 2.78 33 2.79 53 2.79 49 2.80
34 2.80
52 0.662 0.161 0.237- 54 2.76 56 2.77 49 2.77 59 2.77 50 2.78 60 2.78 48 2.80 37 2.80
42 2.82
53 0.161 0.662 0.235- 47 2.76 54 2.77 63 2.78 49 2.79 55 2.79 51 2.79 34 2.79 62 2.79
43 2.79
54 0.911 0.912 0.237- 52 2.76 59 2.77 56 2.77 53 2.77 55 2.77 63 2.78 48 2.80 47 2.81
40 2.81
55 0.910 0.662 0.236- 64 2.75 56 2.76 54 2.77 36 2.77 58 2.78 40 2.78 51 2.78 53 2.79
34 2.80
56 0.661 0.912 0.237- 55 2.76 50 2.76 52 2.77 61 2.77 64 2.77 54 2.77 37 2.80 38 2.80
40 2.81
57 0.161 0.161 0.237- 63 2.76 51 2.76 61 2.77 59 2.77 50 2.77 58 2.77 46 2.80 39 2.81
35 2.82
58 0.911 0.411 0.237- 60 2.75 51 2.75 59 2.77 64 2.77 57 2.77 55 2.78 44 2.80 35 2.81
36 2.81
59 0.912 0.161 0.237- 60 2.76 63 2.76 57 2.77 54 2.77 52 2.77 58 2.77 48 2.80 46 2.81
44 2.81
60 0.663 0.411 0.236- 58 2.75 59 2.76 64 2.77 52 2.78 44 2.78 49 2.79 62 2.80 42 2.80
41 2.80
61 0.411 0.912 0.237- 62 2.75 50 2.75 57 2.77 56 2.77 63 2.77 64 2.77 39 2.80 38 2.80
45 2.82
62 0.412 0.665 0.235- 66 2.19 61 2.75 64 2.75 45 2.76 41 2.76 63 2.76 43 2.79 53 2.79
60 2.80 49 2.82
63 0.161 0.912 0.237- 57 2.76 62 2.76 59 2.76 61 2.77 53 2.78 54 2.78 46 2.80 47 2.80
45 2.82
64 0.661 0.662 0.237- 55 2.75 62 2.75 56 2.77 60 2.77 58 2.77 61 2.77 38 2.80 36 2.81
41 2.81
65 0.562 0.378 0.323- 69 1.50 71 1.51 66 1.86
66 0.453 0.560 0.301- 69 0.98 65 1.86 62 2.19 49 2.71
67 0.248 0.503 0.329- 70 0.96 68 1.57
68 0.104 0.641 0.328- 70 0.95 67 1.57
69 0.436 0.520 0.329- 66 0.98 65 1.50
70 0.153 0.546 0.319- 68 0.95 67 0.96
71 0.598 0.369 0.374- 65 1.51
72 0.327 0.494 0.394-
73 0.474 0.439 0.398-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6660
direct lattice vectors reciprocal lattice vectors
11.086899000 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449160 9.601536380 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412000 0.000000000 0.000000000 0.034420550
length of vectors
11.086899000 11.086899000 29.052412000 0.104149999 0.104149999 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660782700 0.663091110 0.000692360
0.411004900 0.913080520 0.000511970
0.410999150 0.663165040 0.000729680
0.160801540 0.913141010 0.000903690
0.910765520 0.412949540 0.000740820
0.911164680 0.162743590 0.001042670
0.661071900 0.412945680 0.000813310
0.161078720 0.163008580 0.000737510
0.910817010 0.913060390 0.001031880
0.910545740 0.663209520 0.000576630
0.660787060 0.912981060 0.000743230
0.160777490 0.663154000 0.000573170
0.661062950 0.162688810 0.000911970
0.411193990 0.412801130 0.000699130
0.411047670 0.162828800 0.000917430
0.160966530 0.412833550 0.000642950
0.744395120 0.745900380 0.079777000
0.744813560 0.495560260 0.079783450
0.494551610 0.746187040 0.079657900
0.994409410 0.495795300 0.079422150
0.494660440 0.995782120 0.079943670
0.244906760 0.246040800 0.079963080
0.244660940 0.996374370 0.079646930
0.995129210 0.245562060 0.079920540
0.494766480 0.495706200 0.079564500
0.244320160 0.745901080 0.079565820
0.244668860 0.495567370 0.079378050
0.994501610 0.745706560 0.079694360
0.744993030 0.245336070 0.079883700
0.744377110 0.995773750 0.080071440
0.494638650 0.245756870 0.079946050
0.994835060 0.995356840 0.080297660
0.328603490 0.328551230 0.157652470
0.077780850 0.578365830 0.156732930
0.077941780 0.328364740 0.157483560
0.827990420 0.578149600 0.157318820
0.578082670 0.078735540 0.157921410
0.577998710 0.828764820 0.157729560
0.327890190 0.079145280 0.157780210
0.827741380 0.829396260 0.157531290
0.578827790 0.578465680 0.157146220
0.579452680 0.328077960 0.157237470
0.328158610 0.578945890 0.156672110
0.829280970 0.327411520 0.157577500
0.327076680 0.830623640 0.156985180
0.077996160 0.078822580 0.157927220
0.078194150 0.828545610 0.157890710
0.828505810 0.078405230 0.158023040
0.412325400 0.410306430 0.235256640
0.411641570 0.160563950 0.237089140
0.159655300 0.410787110 0.235665760
0.662034940 0.160942860 0.236990090
0.161222450 0.662017140 0.235479310
0.910962750 0.911866280 0.237235350
0.909513350 0.662457100 0.235508550
0.661224780 0.911842980 0.237087670
0.161203520 0.161110150 0.237094890
0.910977700 0.411443710 0.236812470
0.911604020 0.161272560 0.237332620
0.663364100 0.411349640 0.236187550
0.411345980 0.912402970 0.236924970
0.411997870 0.664509010 0.234641720
0.161438640 0.912382280 0.237055220
0.661497200 0.662041360 0.236884790
0.561519920 0.378429540 0.323175510
0.452806360 0.559608140 0.301303210
0.247763450 0.503107110 0.328595600
0.103650940 0.641210410 0.327688520
0.436329710 0.520096320 0.329058210
0.152682300 0.545534690 0.319105160
0.597938980 0.368708350 0.373636780
0.326908210 0.494330720 0.393829960
0.473536750 0.439237750 0.397747270
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065515 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716666 0.034716666 0.034420550
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970587
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899000 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449160 9.601536380 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412000 0.000000000 0.000000000 0.034420550
length of vectors
11.086899000 11.086899000 29.052412000 0.104149999 0.104149999 0.034420550
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006552 -0.01735833 0.00000000 0.222
0.03006552 0.01735833 0.00000000 0.222
0.00000000 0.03471667 0.00000000 0.222
-0.03006552 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.66078270 0.66309111 0.00069236
0.41100490 0.91308052 0.00051197
0.41099915 0.66316504 0.00072968
0.16080154 0.91314101 0.00090369
0.91076552 0.41294954 0.00074082
0.91116468 0.16274359 0.00104267
0.66107190 0.41294568 0.00081331
0.16107872 0.16300858 0.00073751
0.91081701 0.91306039 0.00103188
0.91054574 0.66320952 0.00057663
0.66078706 0.91298106 0.00074323
0.16077749 0.66315400 0.00057317
0.66106295 0.16268881 0.00091197
0.41119399 0.41280113 0.00069913
0.41104767 0.16282880 0.00091743
0.16096653 0.41283355 0.00064295
0.74439512 0.74590038 0.07977700
0.74481356 0.49556026 0.07978345
0.49455161 0.74618704 0.07965790
0.99440941 0.49579530 0.07942215
0.49466044 0.99578212 0.07994367
0.24490676 0.24604080 0.07996308
0.24466094 0.99637437 0.07964693
0.99512921 0.24556206 0.07992054
0.49476648 0.49570620 0.07956450
0.24432016 0.74590108 0.07956582
0.24466886 0.49556737 0.07937805
0.99450161 0.74570656 0.07969436
0.74499303 0.24533607 0.07988370
0.74437711 0.99577375 0.08007144
0.49463865 0.24575687 0.07994605
0.99483506 0.99535684 0.08029766
0.32860349 0.32855123 0.15765247
0.07778085 0.57836583 0.15673293
0.07794178 0.32836474 0.15748356
0.82799042 0.57814960 0.15731882
0.57808267 0.07873554 0.15792141
0.57799871 0.82876482 0.15772956
0.32789019 0.07914528 0.15778021
0.82774138 0.82939626 0.15753129
0.57882779 0.57846568 0.15714622
0.57945268 0.32807796 0.15723747
0.32815861 0.57894589 0.15667211
0.82928097 0.32741152 0.15757750
0.32707668 0.83062364 0.15698518
0.07799616 0.07882258 0.15792722
0.07819415 0.82854561 0.15789071
0.82850581 0.07840523 0.15802304
0.41232540 0.41030643 0.23525664
0.41164157 0.16056395 0.23708914
0.15965530 0.41078711 0.23566576
0.66203494 0.16094286 0.23699009
0.16122245 0.66201714 0.23547931
0.91096275 0.91186628 0.23723535
0.90951335 0.66245710 0.23550855
0.66122478 0.91184298 0.23708767
0.16120352 0.16111015 0.23709489
0.91097770 0.41144371 0.23681247
0.91160402 0.16127256 0.23733262
0.66336410 0.41134964 0.23618755
0.41134598 0.91240297 0.23692497
0.41199787 0.66450901 0.23464172
0.16143864 0.91238228 0.23705522
0.66149720 0.66204136 0.23688479
0.56151992 0.37842954 0.32317551
0.45280636 0.55960814 0.30130321
0.24776345 0.50310711 0.32859560
0.10365094 0.64121041 0.32768852
0.43632971 0.52009632 0.32905821
0.15268230 0.54553469 0.31910516
0.59793898 0.36870835 0.37363678
0.32690821 0.49433072 0.39382996
0.47353675 0.43923775 0.39774727
position of ions in cartesian coordinates (Angst):
11.00184291 6.36669342 0.02011473
9.61838526 8.76697583 0.01487396
8.23292775 6.36740326 0.02119896
6.84474120 8.76755663 0.02625437
12.38673011 3.96495003 0.02152261
11.00415160 1.56258850 0.03029208
9.61838077 3.96491297 0.02362862
2.68949328 1.56513281 0.02142644
15.15964005 8.76678255 0.02997860
13.77159691 6.36783033 0.01675249
12.38714348 8.76602086 0.02159262
5.45868428 6.36729726 0.01665197
8.23099531 1.56206253 0.02649493
6.84720831 3.96352507 0.02031141
5.45987718 1.56340665 0.02665355
4.07314146 3.96383635 0.01867925
12.38789435 7.16178963 2.31771427
11.00478582 4.75813986 2.31790166
9.61949367 7.16454201 2.31425413
13.77333273 4.76039661 2.30740502
11.00431789 9.56103825 2.32255644
4.07917118 2.36236969 2.32312034
8.23588180 9.56672476 2.31393542
12.39415784 2.35777305 2.32188446
8.23334811 4.75954111 2.31154063
6.84361765 7.16179636 2.31157898
5.45977146 4.75820813 2.30612381
15.15972531 7.15992866 2.31531338
9.61967051 2.35560320 2.32081416
13.77285499 9.56095789 2.32626846
6.84634947 2.35964353 2.32262558
16.54734587 9.55695491 2.33284070
5.46450074 3.15459659 4.58018451
4.06849000 5.55320056 4.55346966
2.68440588 3.15280600 4.57527727
12.38478907 5.55112442 4.57049117
6.84561064 0.75598215 4.58799787
11.00242897 7.95741557 4.58242416
4.07402326 0.75991629 4.58389567
13.77480108 7.96347836 4.57666394
9.62410033 5.55415927 4.56547673
8.24301683 3.15005247 4.56812776
6.84761847 5.55877002 4.55170269
11.00914347 3.14365362 4.57800645
8.23078604 7.97526310 4.56079813
1.30168451 0.75681787 4.58816666
5.45993111 7.95531082 4.58710596
9.62019564 0.75281067 4.59095046
6.84592290 3.93957211 6.83477283
5.45390660 1.54166061 6.88801138
4.04725965 3.94418738 6.84665875
8.23209308 1.54529873 6.88513373
5.45731538 6.35638165 6.84124193
15.15463637 8.75531726 6.89225913
13.75597991 6.36060595 6.84209142
12.38568755 8.75509355 6.88796867
2.68035307 1.54690497 6.88817843
12.38073504 3.95049175 6.87997345
11.00086793 1.54846435 6.89508506
9.63494659 3.94958853 6.86181801
9.61841081 8.76047031 6.88324184
8.25145069 6.38030743 6.81690792
6.84759868 8.76027165 6.88702592
11.00394527 6.35661420 6.88207452
8.32331956 3.63350500 9.38902806
8.12237765 5.37309791 8.75358499
5.53587703 4.83060122 9.54649475
4.70368481 6.15660508 9.52014189
7.72067093 4.99372374 9.55993469
4.71691706 5.23797117 9.27077458
8.67320507 3.54016664 10.85504967
6.36469552 4.74633439 11.44171026
7.68494626 4.21735724 11.55551756
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 56149
k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149
k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196
maximum and minimum number of plane-waves per node : 3542 3485
maximum number of plane-waves: 56231
maximum index in each direction:
IXMAX= 18 IYMAX= 18 IZMAX= 47
IXMIN= -18 IYMIN= -18 IZMIN= -47
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
NGZ is ok and might be reduce to 192
parallel 3D FFT for wavefunctions:
minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 37 NGY = 37 NGZ = 95
(NGX =144 NGY =144 NGZ =384)
gives a total of 130055 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 674.0000000 magnetization 73.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 4613 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8992
total energy-change (2. order) : 0.4231742E+04 (-0.2538657E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 239,
dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem
Tr[quadrupol] -14399.597850
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004061 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65636436
Ewald energy TEWEN = 353266.72119734
-Hartree energ DENC = -403748.94736876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.98629740
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00042180
eigenvalues EBANDS = 2472.52347435
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4231.74209991 eV
energy without entropy = 4231.74252170 energy(sigma->0) = 4231.74224051
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11008
total energy-change (2. order) :-0.4331583E+04 (-0.3928470E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 239,
dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem
Tr[quadrupol] -14399.597850
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004061 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65636436
Ewald energy TEWEN = 353266.72119734
-Hartree energ DENC = -403748.94736876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.98629740
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00274264
eigenvalues EBANDS = -1859.06228863
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.84049863 eV
energy without entropy = -99.84324128 energy(sigma->0) = -99.84141285
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10304
total energy-change (2. order) :-0.3242645E+03 (-0.3028286E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 239,
dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem
Tr[quadrupol] -14399.597850
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004061 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65636436
Ewald energy TEWEN = 353266.72119734
-Hartree energ DENC = -403748.94736876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.98629740
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01036751
eigenvalues EBANDS = -2183.33437736
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -424.10496249 eV
energy without entropy = -424.11533000 energy(sigma->0) = -424.10841833
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10624
total energy-change (2. order) :-0.8572316E+01 (-0.8463446E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 239,
dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem
Tr[quadrupol] -14399.597850
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004061 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65636436
Ewald energy TEWEN = 353266.72119734
-Hartree energ DENC = -403748.94736876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.98629740
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01056994
eigenvalues EBANDS = -2191.90689537
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.67727807 eV
energy without entropy = -432.68784802 energy(sigma->0) = -432.68080139
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11000
total energy-change (2. order) :-0.2960912E+00 (-0.2953696E+00)
number of electron 674.0000009 magnetization 69.8663199
augmentation part 188.2309261 magnetization 53.6101808
DIPCOR: dipole corrections for dipol
direction 3 min pos 239,
dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem
Tr[quadrupol] -14399.597850
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004061 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10196E+02 rms(broyden)= 0.10196E+02
rms(prec ) = 0.10275E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65636436
Ewald energy TEWEN = 353266.72119734
-Hartree energ DENC = -403748.94736876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.98629740
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01044934
eigenvalues EBANDS = -2192.20286592
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.97336923 eV
energy without entropy = -432.98381856 energy(sigma->0) = -432.97685234
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9675
total energy-change (2. order) : 0.4024017E+02 (-0.1082090E+02)
number of electron 674.0000010 magnetization 67.5736357
augmentation part 200.3514276 magnetization 51.8884980
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 1.094899 electrons x Angstroem
Tr[quadrupol] -14385.426438
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.035071 eV
added-field ion interaction 12.477029 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79193E+01 rms(broyden)= 0.79183E+01
rms(prec ) = 0.87270E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7903
0.7903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.09426128
Ewald energy TEWEN = 353266.72119734
-Hartree energ DENC = -402879.22797788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.46515416
PAW double counting = 52249.61241524 -50541.76411711
entropy T*S EENTRO = 0.01714256
eigenvalues EBANDS = -2948.60191267
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.73320375 eV
energy without entropy = -392.75034632 energy(sigma->0) = -392.73891794
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11693
total energy-change (2. order) :-0.4845602E+03 (-0.5069052E+02)
number of electron 674.0000008 magnetization 66.2009851
augmentation part 180.6117911 magnetization 46.0049223
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -7.348253 electrons x Angstroem
Tr[quadrupol] -14395.667373
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.579688 eV
added-field ion interaction -324.906434 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15498E+02 rms(broyden)= 0.15498E+02
rms(prec ) = 0.21257E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5329
0.9383 0.1275
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1027.16618061
Ewald energy TEWEN = 353266.72119734
-Hartree energ DENC = -403746.03520571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.83255897
PAW double counting = 55530.62818632 -53847.48857032
entropy T*S EENTRO = -0.00272599
eigenvalues EBANDS = -2195.06570554
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -877.29345100 eV
energy without entropy = -877.29072501 energy(sigma->0) = -877.29254234
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9986
total energy-change (2. order) : 0.3862537E+03 (-0.1129008E+02)
number of electron 674.0000010 magnetization 62.8077819
augmentation part 194.1707940 magnetization 50.7142156
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 1.070651 electrons x Angstroem
Tr[quadrupol] -14403.789167
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.033535 eV
added-field ion interaction 44.144914 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89870E+01 rms(broyden)= 0.89866E+01
rms(prec ) = 0.10147E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6012
1.3369 0.3187 0.1481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1397.76368207
Ewald energy TEWEN = 353266.72119734
-Hartree energ DENC = -403595.87434426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.06997354
PAW double counting = 57364.37087190 -55703.80706100
entropy T*S EENTRO = 0.00410527
eigenvalues EBANDS = -2306.23880550
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -491.03974733 eV
energy without entropy = -491.04385260 energy(sigma->0) = -491.04111575
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10259
total energy-change (2. order) : 0.6881257E+02 (-0.7930059E+01)
number of electron 674.0000009 magnetization 59.5225794
augmentation part 199.9296321 magnetization 49.7643348
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.799435 electrons x Angstroem
Tr[quadrupol] -14377.844946
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018697 eV
added-field ion interaction -42.503005 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63010E+01 rms(broyden)= 0.63008E+01
rms(prec ) = 0.86930E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7214
1.7801 0.6654 0.3229 0.1172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1311.13060125
Ewald energy TEWEN = 353266.72119734
-Hartree energ DENC = -402810.64889865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.22712391
PAW double counting = 60871.77074038 -59248.08867584
entropy T*S EENTRO = -0.00802977
eigenvalues EBANDS = -2905.28186888
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -422.22717695 eV
energy without entropy = -422.21914718 energy(sigma->0) = -422.22450036
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10324
total energy-change (2. order) : 0.5836354E+02 (-0.3545279E+01)
number of electron 674.0000010 magnetization 57.2481719
augmentation part 200.0530250 magnetization 42.6229336
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -1.600188 electrons x Angstroem
Tr[quadrupol] -14408.281703
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.074911 eV
added-field ion interaction -56.429976 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26835E+01 rms(broyden)= 0.26833E+01
rms(prec ) = 0.33640E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7366
1.9287 0.6635 0.6635 0.3082 0.1188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1297.14741648
Ewald energy TEWEN = 353266.72119734
-Hartree energ DENC = -403489.52976028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.59569242
PAW double counting = 62114.32255626 -60489.57707908
entropy T*S EENTRO = -0.01236966
eigenvalues EBANDS = -2160.48192570
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.86363891 eV
energy without entropy = -363.85126925 energy(sigma->0) = -363.85951569
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10321
total energy-change (2. order) :-0.3575976E+01 (-0.1807781E+01)
number of electron 674.0000010 magnetization 56.0609791
augmentation part 201.3544251 magnetization 40.7756931
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.134375 electrons x Angstroem
Tr[quadrupol] -14406.129552
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000528 eV
added-field ion interaction -5.540518 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27149E+01 rms(broyden)= 0.27141E+01
rms(prec ) = 0.31614E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7057
2.1319 0.5833 0.5833 0.1190 0.2949 0.5217
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.11125773
Ewald energy TEWEN = 353266.72119734
-Hartree energ DENC = -403386.57601399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.60786290
PAW double counting = 62753.54591040 -61134.06395241
entropy T*S EENTRO = -0.00076163
eigenvalues EBANDS = -2309.73574815
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -367.43961450 eV
energy without entropy = -367.43885287 energy(sigma->0) = -367.43936062
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10215
total energy-change (2. order) : 0.4910853E-01 (-0.4888305E+00)
number of electron 674.0000010 magnetization 54.7927620
augmentation part 201.3326729 magnetization 38.1720439
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.484189 electrons x Angstroem
Tr[quadrupol] -14404.220791
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006859 eV
added-field ion interaction 21.408623 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20872E+01 rms(broyden)= 0.20871E+01
rms(prec ) = 0.26444E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6722
2.1572 0.6228 0.6228 0.5532 0.1189 0.2888 0.3417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.05406805
Ewald energy TEWEN = 353266.72119734
-Hartree energ DENC = -403342.17047493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07482759
PAW double counting = 63123.59098029 -61507.23037148
entropy T*S EENTRO = -0.01039126
eigenvalues EBANDS = -2377.37097488
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -367.39050596 eV
energy without entropy = -367.38011470 energy(sigma->0) = -367.38704221
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10187
total energy-change (2. order) :-0.2046333E+01 (-0.2660540E+00)
number of electron 674.0000010 magnetization 53.6342560
augmentation part 201.0858366 magnetization 38.4289128
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.607061 electrons x Angstroem
Tr[quadrupol] -14398.556818
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010781 eV
added-field ion interaction 19.596508 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15571E+01 rms(broyden)= 0.15570E+01
rms(prec ) = 0.16918E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6738
2.0390 0.7358 0.7358 0.5909 0.5909 0.1189 0.2896 0.2896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.23803065
Ewald energy TEWEN = 353266.72119734
-Hartree energ DENC = -403264.46759104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.08306629
PAW double counting = 63210.57731721 -61594.62655526
entropy T*S EENTRO = -0.01258153
eigenvalues EBANDS = -2451.90035548
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.43683850 eV
energy without entropy = -369.42425698 energy(sigma->0) = -369.43264466
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10209
total energy-change (2. order) :-0.2386182E+01 (-0.1744019E+00)
number of electron 674.0000010 magnetization 52.7033380
augmentation part 200.8736691 magnetization 36.7458520
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.451177 electrons x Angstroem
Tr[quadrupol] -14397.086015
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005955 eV
added-field ion interaction 11.872145 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12677E+01 rms(broyden)= 0.12677E+01
rms(prec ) = 0.13419E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6439
1.9789 0.8337 0.8337 0.6014 0.6014 0.1189 0.2951 0.2951 0.2371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.51849301
Ewald energy TEWEN = 353266.72119734
-Hartree energ DENC = -403247.21548731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.97385810
PAW double counting = 62980.03518779 -61360.65793030
entropy T*S EENTRO = -0.00194115
eigenvalues EBANDS = -2465.14703123
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.82302043 eV
energy without entropy = -371.82107929 energy(sigma->0) = -371.82237339
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10221
total energy-change (2. order) :-0.2903352E+01 (-0.9125562E-01)
number of electron 674.0000010 magnetization 49.4600296
augmentation part 200.7376551 magnetization 33.6524151
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.369330 electrons x Angstroem
Tr[quadrupol] -14397.621284
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003991 eV
added-field ion interaction 21.839801 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97671E+00 rms(broyden)= 0.97668E+00
rms(prec ) = 0.10240E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6980
1.9759 1.1952 1.1952 0.5700 0.5700 0.5071 0.1189 0.3034 0.3373 0.2069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.48811437
Ewald energy TEWEN = 353266.72119734
-Hartree energ DENC = -403260.05880864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.50863017
PAW double counting = 62873.47227734 -61252.24050105
entropy T*S EENTRO = -0.00757465
eigenvalues EBANDS = -2464.56034057
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.72637237 eV
energy without entropy = -374.71879772 energy(sigma->0) = -374.72384749
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11780
total energy-change (2. order) :-0.8990422E+01 (-0.2690047E+00)
number of electron 674.0000010 magnetization 47.0751018
augmentation part 200.5024447 magnetization 31.8956714
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.451049 electrons x Angstroem
Tr[quadrupol] -14397.016057
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005952 eV
added-field ion interaction 32.055196 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10520E+01 rms(broyden)= 0.10520E+01
rms(prec ) = 0.11549E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7248
2.0821 1.3411 1.3411 0.6094 0.6094 0.6755 0.1189 0.3481 0.3202 0.3202
0.2067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1385.70154774
Ewald energy TEWEN = 353266.72119734
-Hartree energ DENC = -403262.10686662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.38823617
PAW double counting = 62961.16032851 -61339.93024855
entropy T*S EENTRO = 0.00069424
eigenvalues EBANDS = -2475.60231619
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71679405 eV
energy without entropy = -383.71748829 energy(sigma->0) = -383.71702546
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11047
total energy-change (2. order) :-0.3284631E+01 (-0.1411426E+00)
number of electron 674.0000010 magnetization 45.3811954
augmentation part 200.3827677 magnetization 30.6140815
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.513762 electrons x Angstroem
Tr[quadrupol] -14396.764249
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007722 eV
added-field ion interaction 34.979230 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80302E+00 rms(broyden)= 0.80299E+00
rms(prec ) = 0.88519E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7198
2.0618 1.6731 0.9842 0.9842 0.6299 0.6299 0.4586 0.1189 0.3022 0.3022
0.2916 0.2012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1388.62381150
Ewald energy TEWEN = 353266.72119734
-Hartree energ DENC = -403270.10326274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.26359168
PAW double counting = 63005.33862062 -61384.27013552
entropy T*S EENTRO = -0.00035278
eigenvalues EBANDS = -2471.52552895
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.00142553 eV
energy without entropy = -387.00107275 energy(sigma->0) = -387.00130794
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10347
total energy-change (2. order) :-0.2697147E+01 (-0.5103630E-01)
number of electron 674.0000010 magnetization 43.7853640
augmentation part 200.3320666 magnetization 29.5190968
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.476522 electrons x Angstroem
Tr[quadrupol] -14397.028555
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006643 eV
added-field ion interaction 32.443752 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67397E+00 rms(broyden)= 0.67396E+00
rms(prec ) = 0.73788E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7352
1.9985 1.9662 0.9975 0.9975 0.6336 0.6336 0.5609 0.5609 0.1189 0.3184
0.3184 0.2504 0.2034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1386.08941292
Ewald energy TEWEN = 353266.72119734
-Hartree energ DENC = -403280.46905624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.40364956
PAW double counting = 62945.76732563 -61324.16584710
entropy T*S EENTRO = -0.00713952
eigenvalues EBANDS = -2459.98874879
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.69857288 eV
energy without entropy = -389.69143336 energy(sigma->0) = -389.69619304
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10849
total energy-change (2. order) :-0.2259430E+01 (-0.4814574E-01)
number of electron 674.0000010 magnetization 41.1445174
augmentation part 200.3144099 magnetization 27.5820274
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.442816 electrons x Angstroem
Tr[quadrupol] -14397.530443
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005737 eV
added-field ion interaction 30.148878 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62748E+00 rms(broyden)= 0.62748E+00
rms(prec ) = 0.67023E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7691
2.2319 2.1047 1.2001 1.2001 0.6135 0.6135 0.7175 0.5956 0.1189 0.3186
0.3186 0.2807 0.2514 0.2025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1383.79544531
Ewald energy TEWEN = 353266.72119734
-Hartree energ DENC = -403291.25863532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.87955624
PAW double counting = 62882.99827630 -61261.03247841
entropy T*S EENTRO = -0.01567799
eigenvalues EBANDS = -2447.99632017
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.95800338 eV
energy without entropy = -391.94232539 energy(sigma->0) = -391.95277738
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11678
total energy-change (2. order) :-0.3048199E+01 (-0.8042748E-01)
number of electron 674.0000010 magnetization 38.8582074
augmentation part 200.3157303 magnetization 26.3833554
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.413979 electrons x Angstroem
Tr[quadrupol] -14398.121478
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005014 eV
added-field ion interaction 25.715208 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57826E+00 rms(broyden)= 0.57825E+00
rms(prec ) = 0.60161E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7829
2.4881 2.2301 1.3150 1.3150 0.6130 0.6130 0.6744 0.6744 0.1189 0.3882
0.3232 0.3031 0.2661 0.2024 0.2192
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.36249787
Ewald energy TEWEN = 353266.72119734
-Hartree energ DENC = -403305.28619235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.79399042
PAW double counting = 62804.31030078 -61181.99510675
entropy T*S EENTRO = -0.01908549
eigenvalues EBANDS = -2430.84443721
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.00620208 eV
energy without entropy = -394.98711660 energy(sigma->0) = -394.99984025
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11361
total energy-change (2. order) :-0.2311924E+01 (-0.4670645E-01)
number of electron 674.0000010 magnetization 34.8871168
augmentation part 200.3165919 magnetization 23.2869071
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.374436 electrons x Angstroem
Tr[quadrupol] -14398.615676
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004102 eV
added-field ion interaction 22.141717 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51792E+00 rms(broyden)= 0.51791E+00
rms(prec ) = 0.53317E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8259
3.0012 2.3118 1.4745 1.4745 0.7408 0.7408 0.6190 0.6190 0.4761 0.1189
0.3470 0.3173 0.3173 0.2524 0.2049 0.1992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.78991888
Ewald energy TEWEN = 353266.72119734
-Hartree energ DENC = -403314.97737223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.11130367
PAW double counting = 62748.33520125 -61125.73283545
entropy T*S EENTRO = -0.01801373
eigenvalues EBANDS = -2418.49815938
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.31812633 eV
energy without entropy = -397.30011260 energy(sigma->0) = -397.31212175
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12356
total energy-change (2. order) :-0.3825314E+01 (-0.1057656E+00)
number of electron 674.0000010 magnetization 29.0249710
augmentation part 200.2241805 magnetization 18.7946713
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.259781 electrons x Angstroem
Tr[quadrupol] -14399.753941
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001974 eV
added-field ion interaction 13.811606 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49894E+00 rms(broyden)= 0.49893E+00
rms(prec ) = 0.52850E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9022
4.0520 2.3363 1.6255 1.6255 0.8324 0.8324 0.6220 0.6220 0.5338 0.5338
0.1189 0.3283 0.3078 0.3078 0.2555 0.2014 0.2014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.46193556
Ewald energy TEWEN = 353266.72119734
-Hartree energ DENC = -403337.50802357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.30874220
PAW double counting = 62672.35741125 -61049.14943499
entropy T*S EENTRO = -0.01401573
eigenvalues EBANDS = -2389.27188533
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.14343996 eV
energy without entropy = -401.12942423 energy(sigma->0) = -401.13876805
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13319
total energy-change (2. order) :-0.4512844E+01 (-0.1843700E+00)
number of electron 674.0000010 magnetization 23.4074020
augmentation part 200.0275378 magnetization 15.4261459
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.018550 electrons x Angstroem
Tr[quadrupol] -14402.399157
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000010 eV
added-field ion interaction 0.820179 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50985E+00 rms(broyden)= 0.50984E+00
rms(prec ) = 0.54112E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9345
4.9058 2.3699 1.6990 1.6990 0.8912 0.8912 0.6200 0.6200 0.5689 0.5689
0.1189 0.3343 0.3091 0.3091 0.2684 0.2438 0.2042 0.1985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.47247238
Ewald energy TEWEN = 353266.72119734
-Hartree energ DENC = -403382.60758362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.90979560
PAW double counting = 62569.05697049 -60945.03959879
entropy T*S EENTRO = -0.02152379
eigenvalues EBANDS = -2333.09864654
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.65628361 eV
energy without entropy = -405.63475982 energy(sigma->0) = -405.64910901
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12968
total energy-change (2. order) :-0.2646571E+01 (-0.1223204E+00)
number of electron 674.0000010 magnetization 21.5190594
augmentation part 199.9460188 magnetization 16.0911641
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.187918 electrons x Angstroem
Tr[quadrupol] -14404.940690
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001033 eV
added-field ion interaction -14.476309 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54647E+00 rms(broyden)= 0.54645E+00
rms(prec ) = 0.56224E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8903
4.9417 2.3761 1.7047 1.7047 0.8916 0.8916 0.6199 0.6199 0.5701 0.5701
0.1189 0.3338 0.3085 0.3085 0.2696 0.2427 0.2045 0.1984 0.0408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.17496151
Ewald energy TEWEN = 353266.72119734
-Hartree energ DENC = -403422.47866776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.83058775
PAW double counting = 62478.59617335 -60854.16693799
entropy T*S EENTRO = -0.03024191
eigenvalues EBANDS = -2278.90056036
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.30285475 eV
energy without entropy = -408.27261284 energy(sigma->0) = -408.29277411
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10824
total energy-change (2. order) :-0.6842706E+00 (-0.1277701E-01)
number of electron 674.0000010 magnetization 22.1575814
augmentation part 199.9298805 magnetization 17.6441053
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.306263 electrons x Angstroem
Tr[quadrupol] -14406.052581
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002744 eV
added-field ion interaction -14.455350 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52088E+00 rms(broyden)= 0.52087E+00
rms(prec ) = 0.53253E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8747
4.8777 2.3442 1.6768 1.6768 0.9055 0.9055 0.6198 0.6198 0.5138 0.5749
0.5749 0.1189 0.3420 0.3092 0.3092 0.2985 0.2513 0.2044 0.1990 0.1717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.19420915
Ewald energy TEWEN = 353266.72119734
-Hartree energ DENC = -403432.06462621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.21739990
PAW double counting = 62450.36664692 -60825.91311072
entropy T*S EENTRO = -0.02654854
eigenvalues EBANDS = -2269.43292652
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.98712536 eV
energy without entropy = -408.96057682 energy(sigma->0) = -408.97827585
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10291
total energy-change (2. order) : 0.1285814E+00 (-0.1774817E-02)
number of electron 674.0000010 magnetization 23.3084224
augmentation part 199.9363717 magnetization 18.4542211
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.239089 electrons x Angstroem
Tr[quadrupol] -14405.410089
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001672 eV
added-field ion interaction -18.418289 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51429E+00 rms(broyden)= 0.51429E+00
rms(prec ) = 0.52197E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8753
4.8313 2.3428 1.6704 1.6704 1.1465 0.9153 0.9153 0.6195 0.6195 0.5822
0.5822 0.1189 0.3257 0.3257 0.3155 0.3155 0.2547 0.2547 0.2009 0.2003
0.1738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.23234234
Ewald energy TEWEN = 353266.72119734
-Hartree energ DENC = -403429.04974134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.32325115
PAW double counting = 62459.05343282 -60834.60715942
entropy T*S EENTRO = -0.02943521
eigenvalues EBANDS = -2268.45306494
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.85854395 eV
energy without entropy = -408.82910874 energy(sigma->0) = -408.84873222
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10639
total energy-change (2. order) : 0.1729373E+00 (-0.2919566E-02)
number of electron 674.0000010 magnetization 25.9788546
augmentation part 199.9596541 magnetization 20.4463984
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.253051 electrons x Angstroem
Tr[quadrupol] -14404.978360
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001873 eV
added-field ion interaction -11.943758 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53106E+00 rms(broyden)= 0.53105E+00
rms(prec ) = 0.57341E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9036
4.7453 2.1866 2.3847 1.6628 1.6628 0.9270 0.9270 0.6183 0.6183 0.5983
0.5983 0.4037 0.4037 0.1189 0.3170 0.3119 0.3119 0.2558 0.2558 0.2034
0.1991 0.1692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.70667229
Ewald energy TEWEN = 353266.72119734
-Hartree energ DENC = -403417.26365352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.47787327
PAW double counting = 62470.23743766 -60845.86549076
entropy T*S EENTRO = -0.02809788
eigenvalues EBANDS = -2286.62217838
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.68560667 eV
energy without entropy = -408.65750879 energy(sigma->0) = -408.67624071
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11839
total energy-change (2. order) : 0.5935210E+00 (-0.7333834E-02)
number of electron 674.0000010 magnetization 28.6894013
augmentation part 199.9819369 magnetization 21.5253573
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.236526 electrons x Angstroem
Tr[quadrupol] -14404.205390
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001637 eV
added-field ion interaction -6.223867 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49402E+00 rms(broyden)= 0.49402E+00
rms(prec ) = 0.55804E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0150
5.3094 4.1500 2.3675 1.6677 1.6677 1.0333 1.0333 0.6185 0.6185 0.6601
0.6601 0.5397 0.5397 0.1189 0.3639 0.3119 0.3067 0.3067 0.2497 0.2497
0.2029 0.1992 0.1699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.42680020
Ewald energy TEWEN = 353266.72119734
-Hartree energ DENC = -403406.04088309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.18429465
PAW double counting = 62481.46880097 -60857.01217806
entropy T*S EENTRO = -0.02437251
eigenvalues EBANDS = -2303.76637850
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.09208568 eV
energy without entropy = -408.06771317 energy(sigma->0) = -408.08396151
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13297
total energy-change (2. order) : 0.6371802E-02 (-0.1348744E-01)
number of electron 674.0000010 magnetization 32.4136419
augmentation part 199.9686105 magnetization 23.8499723
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.228926 electrons x Angstroem
Tr[quadrupol] -14404.248469
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001533 eV
added-field ion interaction -3.291776 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51138E+00 rms(broyden)= 0.51137E+00
rms(prec ) = 0.53227E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1151
6.3863 5.9644 2.3025 1.6324 1.6324 1.1515 1.1515 0.6190 0.6190 0.7274
0.7274 0.5684 0.5684 0.1189 0.3918 0.3171 0.3100 0.3100 0.2538 0.2538
0.2029 0.1990 0.1844 0.1695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.35899484
Ewald energy TEWEN = 353266.72119734
-Hartree energ DENC = -403411.65932989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.53004717
PAW double counting = 62487.04942951 -60862.45984543
entropy T*S EENTRO = -0.01164118
eigenvalues EBANDS = -2301.56519955
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.08571388 eV
energy without entropy = -408.07407270 energy(sigma->0) = -408.08183349
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14134
total energy-change (2. order) : 0.1372087E+00 (-0.1957190E-01)
number of electron 674.0000010 magnetization 32.6624955
augmentation part 199.9670117 magnetization 22.8826142
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.193253 electrons x Angstroem
Tr[quadrupol] -14404.136103
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001093 eV
added-field ion interaction -1.625637 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64838E+00 rms(broyden)= 0.64837E+00
rms(prec ) = 0.66600E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0768
6.5525 5.9306 2.3045 1.6288 1.6288 1.1542 1.1542 0.6190 0.6190 0.7287
0.7287 0.5698 0.5698 0.1189 0.3909 0.3174 0.3099 0.3099 0.2538 0.2538
0.2029 0.1990 0.1838 0.1695 0.0226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.02557418
Ewald energy TEWEN = 353266.72119734
-Hartree energ DENC = -403414.21487843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.16020852
PAW double counting = 62505.17027903 -60880.67148088
entropy T*S EENTRO = -0.00919124
eigenvalues EBANDS = -2301.08084701
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.94850517 eV
energy without entropy = -407.93931393 energy(sigma->0) = -407.94544142
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10352
total energy-change (2. order) :-0.1401678E+00 (-0.4768443E-03)
number of electron 674.0000010 magnetization 23.2614407
augmentation part 199.9683208 magnetization 13.4305911
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.190684 electrons x Angstroem
Tr[quadrupol] -14404.010753
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001064 eV
added-field ion interaction -2.172960 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65614E+00 rms(broyden)= 0.65614E+00
rms(prec ) = 0.67226E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0378
7.9028 3.2049 2.2879 1.7298 1.7298 1.0141 1.1108 1.1108 0.6187 0.6187
0.7196 0.7196 0.6352 0.5040 0.4319 0.1189 0.3547 0.3086 0.3086 0.2962
0.2508 0.2508 0.2031 0.1992 0.1826 0.1692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.47828011
Ewald energy TEWEN = 353266.72119734
-Hartree energ DENC = -403413.04344351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.03028489
PAW double counting = 62507.10641287 -60882.60846588
entropy T*S EENTRO = -0.00870807
eigenvalues EBANDS = -2301.71486407
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.08867300 eV
energy without entropy = -408.07996493 energy(sigma->0) = -408.08577031
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16453
total energy-change (2. order) :-0.1163184E+01 (-0.4942857E-01)
number of electron 674.0000010 magnetization 18.2750972
augmentation part 199.9796084 magnetization 11.4712616
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.440787 electrons x Angstroem
Tr[quadrupol] -14407.567492
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005684 eV
added-field ion interaction -6.338174 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52610E+00 rms(broyden)= 0.52609E+00
rms(prec ) = 0.53618E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1359
10.6401 2.2708 2.2708 2.2233 1.8563 1.8563 1.1087 1.1087 0.6185 0.6185
0.7021 0.7021 0.6103 0.6103 0.4188 0.4188 0.1189 0.3202 0.3202 0.3112
0.3112 0.2505 0.2505 0.2030 0.1991 0.1693 0.1811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.30844516
Ewald energy TEWEN = 353266.72119734
-Hartree energ DENC = -403448.19276526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.39639728
PAW double counting = 62423.95979285 -60799.57905680
entropy T*S EENTRO = -0.02404386
eigenvalues EBANDS = -2261.79245736
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.25185733 eV
energy without entropy = -409.22781347 energy(sigma->0) = -409.24384271
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15511
total energy-change (2. order) :-0.6678902E+00 (-0.1712184E-01)
number of electron 674.0000010 magnetization 11.5920207
augmentation part 199.9712003 magnetization 7.2098112
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.531641 electrons x Angstroem
Tr[quadrupol] -14407.681354
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008269 eV
added-field ion interaction -29.851635 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60813E+00 rms(broyden)= 0.60811E+00
rms(prec ) = 0.63915E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2331
13.7332 2.3468 2.3468 2.1905 1.9549 1.9549 1.1323 1.1323 0.6185 0.6185
0.7351 0.7351 0.5950 0.5950 0.4515 0.4515 0.1189 0.3584 0.3192 0.3094
0.3094 0.2667 0.2499 0.2499 0.2031 0.1992 0.1693 0.1807
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.79240021
Ewald energy TEWEN = 353266.72119734
-Hartree energ DENC = -403446.58796801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.47202885
PAW double counting = 62406.61819888 -60782.74112878
entropy T*S EENTRO = -0.02786256
eigenvalues EBANDS = -2239.11724679
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.91974753 eV
energy without entropy = -409.89188497 energy(sigma->0) = -409.91046001
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15445
total energy-change (2. order) :-0.7475414E+00 (-0.2105570E-01)
number of electron 674.0000010 magnetization 7.4327704
augmentation part 199.9543603 magnetization 5.6700394
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.669145 electrons x Angstroem
Tr[quadrupol] -14409.752726
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013099 eV
added-field ion interaction -25.593598 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56805E+00 rms(broyden)= 0.56804E+00
rms(prec ) = 0.60911E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2620
15.5080 2.3185 2.3185 2.1916 1.9818 1.9818 1.1404 1.1404 0.7550 0.7550
0.6184 0.6184 0.5985 0.5985 0.4476 0.4476 0.1189 0.3632 0.3412 0.3063
0.3063 0.2900 0.2492 0.2492 0.1987 0.2037 0.2020 0.1692 0.1800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.04560668
Ewald energy TEWEN = 353266.72119734
-Hartree energ DENC = -403457.02040730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.57121170
PAW double counting = 62368.13728580 -60744.60134839
entropy T*S EENTRO = 0.00443827
eigenvalues EBANDS = -2232.47590640
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.66728898 eV
energy without entropy = -410.67172725 energy(sigma->0) = -410.66876840
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13828
total energy-change (2. order) :-0.1676164E+00 (-0.6819235E-02)
number of electron 674.0000010 magnetization 6.6094513
augmentation part 199.9785903 magnetization 5.5128508
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.721269 electrons x Angstroem
Tr[quadrupol] -14411.019511
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015219 eV
added-field ion interaction -21.131277 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38128E+00 rms(broyden)= 0.38128E+00
rms(prec ) = 0.41656E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2293
15.7127 2.3145 2.3145 2.1830 1.9860 1.9860 1.1378 1.1378 0.7594 0.7594
0.6184 0.6184 0.6030 0.6030 0.4247 0.4247 0.1189 0.3507 0.3507 0.3033
0.3033 0.2869 0.2488 0.2488 0.2031 0.1993 0.1818 0.1695 0.1658 0.1658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.50580670
Ewald energy TEWEN = 353266.72119734
-Hartree energ DENC = -403461.08602374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.29341119
PAW double counting = 62336.35393164 -60712.99161786
entropy T*S EENTRO = 0.01817241
eigenvalues EBANDS = -2232.60041639
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.83490541 eV
energy without entropy = -410.85307781 energy(sigma->0) = -410.84096287
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10436
total energy-change (2. order) : 0.1543075E+00 (-0.5259292E-03)
number of electron 674.0000010 magnetization 6.9765172
augmentation part 199.9892603 magnetization 5.9522789
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.715053 electrons x Angstroem
Tr[quadrupol] -14411.237331
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014958 eV
added-field ion interaction -16.682256 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32939E+00 rms(broyden)= 0.32939E+00
rms(prec ) = 0.36351E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2202
15.5366 2.3851 2.3851 2.1057 2.0244 2.0244 1.1265 1.1265 0.7363 0.7363
0.6182 0.6182 0.5575 0.5575 0.6137 0.6137 0.4724 0.4724 0.1189 0.3575
0.3154 0.3099 0.3099 0.2732 0.2508 0.2508 0.2031 0.1991 0.1692 0.1813
0.1762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.95508951
Ewald energy TEWEN = 353266.72119734
-Hartree energ DENC = -403458.71051402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.40559942
PAW double counting = 62335.47012873 -60712.20362967
entropy T*S EENTRO = 0.01659115
eigenvalues EBANDS = -2239.28569368
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.68059791 eV
energy without entropy = -410.69718906 energy(sigma->0) = -410.68612829
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10422
total energy-change (2. order) :-0.7639012E-01 (-0.3322692E-03)
number of electron 674.0000010 magnetization 5.8742132
augmentation part 200.0019713 magnetization 4.8455115
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.685693 electrons x Angstroem
Tr[quadrupol] -14410.951184
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013755 eV
added-field ion interaction -13.951426 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33123E+00 rms(broyden)= 0.33123E+00
rms(prec ) = 0.36675E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3253
18.6323 2.3273 2.3273 2.2487 2.2487 1.7822 1.1222 1.1222 1.1090 1.1090
0.6184 0.6184 0.7179 0.7179 0.5742 0.5742 0.5528 0.5528 0.1189 0.3867
0.3467 0.3095 0.3095 0.3074 0.2527 0.2527 0.2488 0.2031 0.1991 0.1805
0.1692 0.1692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.68712297
Ewald energy TEWEN = 353266.72119734
-Hartree energ DENC = -403450.66624321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.29933118
PAW double counting = 62357.59625929 -60734.51646595
entropy T*S EENTRO = 0.01720244
eigenvalues EBANDS = -2249.84602541
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.75698803 eV
energy without entropy = -410.77419047 energy(sigma->0) = -410.76272218
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14317
total energy-change (2. order) :-0.6985021E+00 (-0.3518904E-02)
number of electron 674.0000010 magnetization 3.6819910
augmentation part 200.0783803 magnetization 2.8058870
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.611528 electrons x Angstroem
Tr[quadrupol] -14409.407118
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010940 eV
added-field ion interaction -32.512728 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23167E+00 rms(broyden)= 0.23167E+00
rms(prec ) = 0.25086E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3710
20.8233 2.3643 2.3643 2.1243 2.1243 1.6481 1.3648 1.3648 1.1339 1.1339
0.6186 0.6186 0.7131 0.7131 0.5481 0.5481 0.5467 0.5467 0.5362 0.1189
0.3762 0.3235 0.3095 0.3095 0.2983 0.2520 0.2520 0.2468 0.2031 0.1991
0.1807 0.1694 0.1688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.12863542
Ewald energy TEWEN = 353266.72119734
-Hartree energ DENC = -403417.59139660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.35993589
PAW double counting = 62416.55919060 -60794.32493981
entropy T*S EENTRO = 0.01264932
eigenvalues EBANDS = -2263.27139557
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.45549009 eV
energy without entropy = -411.46813941 energy(sigma->0) = -411.45970653
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13587
total energy-change (2. order) :-0.4283316E+00 (-0.2455031E-02)
number of electron 674.0000010 magnetization 2.4343014
augmentation part 200.1268705 magnetization 1.8918881
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.571601 electrons x Angstroem
Tr[quadrupol] -14408.991191
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009558 eV
added-field ion interaction -37.211683 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14246E+00 rms(broyden)= 0.14245E+00
rms(prec ) = 0.14954E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3803
21.6523 2.3993 2.3993 2.0124 2.0124 1.6534 1.6534 1.6040 1.1505 1.1505
0.6189 0.6189 0.7233 0.7233 0.5528 0.5528 0.6015 0.6015 0.5421 0.1189
0.3938 0.3367 0.3099 0.3099 0.3027 0.2684 0.2528 0.2528 0.2403 0.2031
0.1991 0.1806 0.1693 0.1689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1316.43106249
Ewald energy TEWEN = 353266.72119734
-Hartree energ DENC = -403400.70577480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.75363346
PAW double counting = 62412.98451912 -60791.06155410
entropy T*S EENTRO = 0.00351240
eigenvalues EBANDS = -2274.96105091
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.88382168 eV
energy without entropy = -411.88733408 energy(sigma->0) = -411.88499248
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12551
total energy-change (2. order) :-0.2990287E+00 (-0.1380914E-02)
number of electron 674.0000010 magnetization 1.9750200
augmentation part 200.1533550 magnetization 1.6820712
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.530027 electrons x Angstroem
Tr[quadrupol] -14408.478252
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008219 eV
added-field ion interaction -36.086572 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11069E+00 rms(broyden)= 0.11069E+00
rms(prec ) = 0.11752E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3666
21.8743 2.4456 2.4456 1.9379 1.9379 1.8691 1.8691 1.6132 1.1279 1.1279
0.7238 0.7238 0.6190 0.6190 0.6226 0.6226 0.5640 0.5640 0.5208 0.4222
0.1189 0.3346 0.3158 0.3158 0.3089 0.3089 0.2536 0.2536 0.2442 0.1991
0.2031 0.2066 0.1807 0.1694 0.1688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.55751266
Ewald energy TEWEN = 353266.72119734
-Hartree energ DENC = -403382.40938269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.33478378
PAW double counting = 62414.62654867 -60792.87380727
entropy T*S EENTRO = -0.00043136
eigenvalues EBANDS = -2294.08990486
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.18285041 eV
energy without entropy = -412.18241906 energy(sigma->0) = -412.18270663
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11667
total energy-change (2. order) :-0.2699242E+00 (-0.8908943E-03)
number of electron 674.0000010 magnetization 1.6408343
augmentation part 200.1633986 magnetization 1.4529879
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.489526 electrons x Angstroem
Tr[quadrupol] -14407.912810
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007011 eV
added-field ion interaction -33.329112 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77496E-01 rms(broyden)= 0.77495E-01
rms(prec ) = 0.81769E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3708
22.1651 2.7549 2.7549 1.9044 1.9044 1.8951 1.8951 1.6577 1.0989 1.0989
0.7284 0.7284 0.6191 0.6191 0.6026 0.6026 0.6085 0.6085 0.5756 0.5756
0.4101 0.1189 0.3624 0.3151 0.3092 0.3092 0.2819 0.2512 0.2512 0.2476
0.2031 0.1991 0.1807 0.1692 0.1689 0.1726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.31618084
Ewald energy TEWEN = 353266.72119734
-Hartree energ DENC = -403365.85803530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.99952733
PAW double counting = 62425.71842280 -60804.06623901
entropy T*S EENTRO = -0.00141996
eigenvalues EBANDS = -2313.23304195
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.45277460 eV
energy without entropy = -412.45135465 energy(sigma->0) = -412.45230129
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12215
total energy-change (2. order) :-0.2756988E+00 (-0.1479004E-02)
number of electron 674.0000010 magnetization 0.7888642
augmentation part 200.1702749 magnetization 0.6926586
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.424096 electrons x Angstroem
Tr[quadrupol] -14406.969840
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005262 eV
added-field ion interaction -28.874368 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76244E-01 rms(broyden)= 0.76242E-01
rms(prec ) = 0.88009E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3834
22.8284 2.9891 2.9891 1.9232 1.9232 1.8026 1.8026 1.6786 1.1280 1.1280
0.6190 0.6190 0.7715 0.7715 0.7336 0.7336 0.5932 0.5932 0.6319 0.5326
0.5326 0.1189 0.3740 0.3363 0.3088 0.3088 0.3042 0.2725 0.2518 0.2518
0.2443 0.2031 0.1991 0.1806 0.1694 0.1690 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.77267379
Ewald energy TEWEN = 353266.72119734
-Hartree energ DENC = -403340.24651063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.65744065
PAW double counting = 62444.70548149 -60823.13069994
entropy T*S EENTRO = -0.00178064
eigenvalues EBANDS = -2343.15690875
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.72847337 eV
energy without entropy = -412.72669274 energy(sigma->0) = -412.72787983
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12234
total energy-change (2. order) :-0.5599872E-01 (-0.1475717E-02)
number of electron 674.0000010 magnetization -0.0988595
augmentation part 200.1792946 magnetization -0.0255677
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.367081 electrons x Angstroem
Tr[quadrupol] -14406.050946
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003942 eV
added-field ion interaction -23.897256 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72534E-01 rms(broyden)= 0.72532E-01
rms(prec ) = 0.90675E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3928
23.3808 3.1212 3.1212 1.9446 1.9446 1.6759 1.6759 1.6799 1.6799 1.0537
1.0537 0.6190 0.6190 0.7195 0.7195 0.6892 0.6892 0.5899 0.5899 0.5672
0.5672 0.4062 0.1189 0.3623 0.3094 0.3094 0.3150 0.2996 0.2675 0.2510
0.2510 0.2455 0.2031 0.1991 0.1806 0.1694 0.1690 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.75110556
Ewald energy TEWEN = 353266.72119734
-Hartree energ DENC = -403312.46126720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.50707766
PAW double counting = 62448.69578033 -60827.13586800
entropy T*S EENTRO = -0.00159616
eigenvalues EBANDS = -2375.81153494
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.78447209 eV
energy without entropy = -412.78287593 energy(sigma->0) = -412.78394004
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11964
total energy-change (2. order) :-0.3325427E-01 (-0.1168631E-02)
number of electron 674.0000010 magnetization -0.4712865
augmentation part 200.1926299 magnetization -0.2417561
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.322174 electrons x Angstroem
Tr[quadrupol] -14405.257153
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003037 eV
added-field ion interaction -19.051310 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73061E-01 rms(broyden)= 0.73060E-01
rms(prec ) = 0.89023E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4054
23.6517 3.2827 3.2827 1.9537 1.9537 2.0600 2.0600 1.6462 1.6462 1.1175
1.1175 0.6190 0.6190 0.7349 0.7349 0.6820 0.6820 0.5971 0.5971 0.5736
0.5736 0.4850 0.1189 0.3747 0.3415 0.3092 0.3092 0.3098 0.2855 0.2519
0.2519 0.2559 0.2439 0.2031 0.1991 0.1806 0.1694 0.1689 0.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.59795742
Ewald energy TEWEN = 353266.72119734
-Hartree energ DENC = -403288.19377704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.38187369
PAW double counting = 62449.27771764 -60827.73917718
entropy T*S EENTRO = -0.00057720
eigenvalues EBANDS = -2404.81357434
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.81772636 eV
energy without entropy = -412.81714916 energy(sigma->0) = -412.81753396
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12333
total energy-change (2. order) :-0.7751167E-01 (-0.1526360E-02)
number of electron 674.0000010 magnetization -0.2307473
augmentation part 200.2070119 magnetization 0.0457214
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.261334 electrons x Angstroem
Tr[quadrupol] -14404.051902
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001998 eV
added-field ion interaction -13.894179 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67991E-01 rms(broyden)= 0.67990E-01
rms(prec ) = 0.79931E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4015
23.5962 3.0248 3.0248 2.9884 1.9527 1.9527 2.1904 1.6991 1.6991 1.1375
1.1375 0.8184 0.8184 0.6190 0.6190 0.6605 0.6605 0.5994 0.5994 0.5983
0.5983 0.5229 0.4339 0.1189 0.3663 0.3332 0.3091 0.3091 0.3074 0.2793
0.2517 0.2517 0.2487 0.2447 0.2031 0.1991 0.1806 0.1694 0.1689 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.75612626
Ewald energy TEWEN = 353266.72119734
-Hartree energ DENC = -403258.50219099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.21927168
PAW double counting = 62461.49648311 -60840.00268467
entropy T*S EENTRO = -0.00006548
eigenvalues EBANDS = -2439.53400860
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.89523803 eV
energy without entropy = -412.89517255 energy(sigma->0) = -412.89521620
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12080
total energy-change (2. order) :-0.7982112E-01 (-0.1109273E-02)
number of electron 674.0000010 magnetization 0.0203169
augmentation part 200.2104621 magnetization 0.2204967
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.209517 electrons x Angstroem
Tr[quadrupol] -14402.924624
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001284 eV
added-field ion interaction -9.263888 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54047E-01 rms(broyden)= 0.54046E-01
rms(prec ) = 0.64545E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4069
23.4736 4.6951 2.7233 2.7233 1.9504 1.9504 1.9554 1.7876 1.7876 1.1215
1.1215 0.9475 0.9475 0.6190 0.6190 0.6769 0.6769 0.5938 0.5938 0.6178
0.6178 0.5060 0.5060 0.1189 0.3749 0.3749 0.3227 0.3093 0.3093 0.3026
0.2760 0.2519 0.2519 0.2457 0.2457 0.2031 0.1991 0.1806 0.1694 0.1689
0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.38713103
Ewald energy TEWEN = 353266.72119734
-Hartree energ DENC = -403233.79554238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.09648790
PAW double counting = 62475.43999448 -60853.94839646
entropy T*S EENTRO = -0.00087398
eigenvalues EBANDS = -2468.82569039
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.97505915 eV
energy without entropy = -412.97418517 energy(sigma->0) = -412.97476782
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11064
total energy-change (2. order) :-0.6768750E-01 (-0.3095149E-03)
number of electron 674.0000010 magnetization -0.0650578
augmentation part 200.2072771 magnetization 0.0494648
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.189159 electrons x Angstroem
Tr[quadrupol] -14402.276752
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001047 eV
added-field ion interaction -7.234983 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37674E-01 rms(broyden)= 0.37673E-01
rms(prec ) = 0.42065E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4078
23.5338 5.2666 2.7511 2.7511 1.9484 1.9484 1.8775 1.8775 1.5083 1.1310
1.1310 1.1408 1.1408 0.6190 0.6190 0.6995 0.6995 0.5909 0.5909 0.6134
0.6134 0.5592 0.5592 0.5147 0.1189 0.3787 0.3461 0.3093 0.3093 0.3154
0.3053 0.2752 0.2518 0.2518 0.2472 0.2436 0.2031 0.1991 0.1806 0.1694
0.1689 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.41627413
Ewald energy TEWEN = 353266.72119734
-Hartree energ DENC = -403221.23845483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.01351768
PAW double counting = 62477.63083488 -60856.11107878
entropy T*S EENTRO = -0.00147185
eigenvalues EBANDS = -2483.42419852
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.04274665 eV
energy without entropy = -413.04127480 energy(sigma->0) = -413.04225603
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10551
total energy-change (2. order) :-0.4770399E-01 (-0.9417686E-04)
number of electron 674.0000010 magnetization -0.1000700
augmentation part 200.2063831 magnetization 0.0033727
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.188057 electrons x Angstroem
Tr[quadrupol] -14402.032099
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001035 eV
added-field ion interaction -6.631759 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30248E-01 rms(broyden)= 0.30248E-01
rms(prec ) = 0.32746E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4290
23.4192 6.3045 2.9371 2.9371 1.9486 1.9486 1.8735 1.8735 1.6510 1.6510
1.1088 1.1088 0.9656 0.6190 0.6190 0.7067 0.7067 0.5938 0.5938 0.6641
0.6641 0.6411 0.5487 0.5487 0.1189 0.3882 0.3806 0.3335 0.3090 0.3090
0.3182 0.3015 0.2736 0.2518 0.2518 0.2462 0.2446 0.2031 0.1991 0.1806
0.1694 0.1689 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.01951025
Ewald energy TEWEN = 353266.72119734
-Hartree energ DENC = -403216.41142873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.95903947
PAW double counting = 62472.28924454 -60850.73952683
entropy T*S EENTRO = -0.00157098
eigenvalues EBANDS = -2488.87754902
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.09045064 eV
energy without entropy = -413.08887966 energy(sigma->0) = -413.08992698
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11281
total energy-change (2. order) :-0.6347468E-01 (-0.1479541E-03)
number of electron 674.0000010 magnetization 0.0187766
augmentation part 200.2067648 magnetization 0.0972393
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.184787 electrons x Angstroem
Tr[quadrupol] -14401.630771
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000999 eV
added-field ion interaction -6.516456 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24150E-01 rms(broyden)= 0.24149E-01
rms(prec ) = 0.26558E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4459
23.0679 7.8552 2.9660 2.9660 1.9507 1.9507 1.9140 1.9140 1.7221 1.7221
1.1075 1.1075 1.1282 0.6190 0.6190 0.7007 0.7007 0.7042 0.7042 0.5936
0.5936 0.6541 0.5646 0.5646 0.4812 0.1189 0.3853 0.3606 0.3244 0.3091
0.3091 0.3033 0.2840 0.2031 0.1991 0.2707 0.2518 0.2518 0.2461 0.2443
0.1806 0.1694 0.1689 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.13484905
Ewald energy TEWEN = 353266.72119734
-Hartree energ DENC = -403209.65859240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.89051418
PAW double counting = 62468.27041614 -60846.68662983
entropy T*S EENTRO = -0.00165143
eigenvalues EBANDS = -2495.77466170
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.15392532 eV
energy without entropy = -413.15227389 energy(sigma->0) = -413.15337485
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11160
total energy-change (2. order) :-0.5496080E-01 (-0.1042549E-03)
number of electron 674.0000010 magnetization 0.1051157
augmentation part 200.2057817 magnetization 0.1428031
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.179559 electrons x Angstroem
Tr[quadrupol] -14401.286178
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000943 eV
added-field ion interaction -6.332080 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16262E-01 rms(broyden)= 0.16262E-01
rms(prec ) = 0.17628E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4736
22.8919 8.2856 2.4476 2.2982 2.2982 1.8011 1.8011 1.8171 1.8171 1.0399
1.0399 0.7332 0.7332 0.7901 0.7901 0.7232 0.7232 0.5888 0.5154 0.4721
0.4721 0.3838 0.3712 0.3712 0.1587 0.1668 0.1668 0.1689 0.1808 0.2000
0.2032 0.3334 0.3100 0.2936 0.2936 0.2662 0.2437 0.2462 0.2523 0.2564
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.31928017
Ewald energy TEWEN = 353266.72119734
-Hartree energ DENC = -403204.35479241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.83648075
PAW double counting = 62470.56968706 -60848.97406242
entropy T*S EENTRO = -0.00178778
eigenvalues EBANDS = -2501.27552214
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.20888612 eV
energy without entropy = -413.20709834 energy(sigma->0) = -413.20829020
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10816
total energy-change (2. order) :-0.1496718E-01 (-0.5168554E-04)
number of electron 674.0000010 magnetization 0.1199012
augmentation part 200.2006866 magnetization 0.1233567
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.200017 electrons x Angstroem
Tr[quadrupol] -14401.337669
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001170 eV
added-field ion interaction -7.053513 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93427E-02 rms(broyden)= 0.93412E-02
rms(prec ) = 0.10703E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4912
22.7647 9.4810 2.6095 2.6095 1.8154 1.8154 2.1741 1.7862 1.7862 1.0927
0.9951 0.9951 0.9099 0.7303 0.7303 0.7082 0.7082 0.5763 0.5763 0.5032
0.5032 0.4332 0.3655 0.3655 0.3708 0.3317 0.3050 0.2949 0.2949 0.1652
0.1652 0.1787 0.1664 0.1688 0.2032 0.1995 0.2705 0.2519 0.2491 0.2435
0.2447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.59761986
Ewald energy TEWEN = 353266.72119734
-Hartree energ DENC = -403207.56113243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.84649743
PAW double counting = 62464.75218505 -60843.09691697
entropy T*S EENTRO = -0.00176372
eigenvalues EBANDS = -2497.43217319
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.22385331 eV
energy without entropy = -413.22208959 energy(sigma->0) = -413.22326540
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10597
total energy-change (2. order) :-0.4558871E-01 (-0.2308200E-04)
number of electron 674.0000010 magnetization 0.0861308
augmentation part 200.1975805 magnetization 0.0783959
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.205055 electrons x Angstroem
Tr[quadrupol] -14401.283309
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001230 eV
added-field ion interaction -7.231198 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68787E-02 rms(broyden)= 0.68783E-02
rms(prec ) = 0.76933E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5131
22.7881 10.6558 2.7350 2.7350 1.8404 1.8404 2.0124 1.8144 1.8144 1.5440
1.0160 1.0160 0.7206 0.7206 0.8218 0.7129 0.7129 0.6195 0.6195 0.5457
0.5457 0.4905 0.4216 0.3669 0.3669 0.3708 0.1533 0.1668 0.1668 0.1688
0.1803 0.1995 0.2032 0.3209 0.3042 0.2921 0.2921 0.2681 0.2518 0.2428
0.2486 0.2452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.41987569
Ewald energy TEWEN = 353266.72119734
-Hartree energ DENC = -403207.66115116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.80995153
PAW double counting = 62466.49170239 -60844.84992217
entropy T*S EENTRO = -0.00178649
eigenvalues EBANDS = -2497.14994245
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.26944201 eV
energy without entropy = -413.26765552 energy(sigma->0) = -413.26884652
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10359
total energy-change (2. order) :-0.2794924E-01 (-0.1958575E-04)
number of electron 674.0000010 magnetization 0.0510579
augmentation part 200.1960264 magnetization 0.0429873
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.213134 electrons x Angstroem
Tr[quadrupol] -14401.290547
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001329 eV
added-field ion interaction -7.516079 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52582E-02 rms(broyden)= 0.52578E-02
rms(prec ) = 0.59730E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5153
22.8114 11.3398 2.7090 2.7090 1.8469 1.8469 1.9448 1.9448 1.8429 1.8429
0.9951 0.9951 0.7180 0.7180 0.8432 0.8432 0.6687 0.6687 0.6240 0.6240
0.5063 0.5063 0.4425 0.3883 0.3711 0.3711 0.1513 0.3389 0.1670 0.1670
0.1688 0.1803 0.1995 0.2032 0.3186 0.3052 0.2887 0.2887 0.2689 0.2518
0.2484 0.2427 0.2449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.13489564
Ewald energy TEWEN = 353266.72119734
-Hartree energ DENC = -403208.79393016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.78994458
PAW double counting = 62466.52889299 -60844.89526262
entropy T*S EENTRO = -0.00182744
eigenvalues EBANDS = -2495.73193491
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.29739126 eV
energy without entropy = -413.29556382 energy(sigma->0) = -413.29678211
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9241
total energy-change (2. order) :-0.1009243E-01 (-0.9539737E-05)
number of electron 674.0000010 magnetization 0.0428093
augmentation part 200.1963234 magnetization 0.0382152
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.218679 electrons x Angstroem
Tr[quadrupol] -14400.916771
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001399 eV
added-field ion interaction -15.541128 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35271E-02 rms(broyden)= 0.35268E-02
rms(prec ) = 0.42306E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5228
22.7523 11.9440 2.7693 2.7693 1.8466 1.8466 2.1907 2.1907 1.7791 1.7791
0.9865 0.9865 0.9708 0.9708 0.7252 0.7252 0.7051 0.7051 0.6100 0.6100
0.5603 0.5103 0.5103 0.4523 0.3707 0.3557 0.3557 0.3350 0.1639 0.1639
0.1793 0.1664 0.1689 0.1995 0.2032 0.3076 0.2924 0.2924 0.2956 0.2692
0.2521 0.2484 0.2426 0.2448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.10977674
Ewald energy TEWEN = 353266.72119734
-Hartree energ DENC = -403210.00306681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.78399711
PAW double counting = 62465.96997623 -60844.34069544
entropy T*S EENTRO = -0.00186105
eigenvalues EBANDS = -2486.49744113
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.30748369 eV
energy without entropy = -413.30562264 energy(sigma->0) = -413.30686334
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8778
total energy-change (2. order) :-0.4249202E-02 (-0.6228673E-05)
number of electron 674.0000010 magnetization 0.0270134
augmentation part 200.1965000 magnetization 0.0224157
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.226214 electrons x Angstroem
Tr[quadrupol] -14400.784772
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001497 eV
added-field ion interaction -19.451313 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42092E-02 rms(broyden)= 0.42089E-02
rms(prec ) = 0.55426E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4424
17.6157 11.7573 2.8399 2.6030 1.9478 1.9478 1.9537 1.9537 1.4375 1.4375
0.9674 0.9674 0.7883 0.7883 0.6043 0.6043 0.6263 0.6263 0.5624 0.4855
0.1146 0.3865 0.3692 0.1677 0.1677 0.1689 0.1809 0.1994 0.3511 0.3278
0.3278 0.3222 0.3038 0.2765 0.2765 0.2593 0.2425 0.2425 0.2458 0.2496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.19949371
Ewald energy TEWEN = 353266.72119734
-Hartree energ DENC = -403211.36736112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.78327813
PAW double counting = 62465.59297976 -60843.96769433
entropy T*S EENTRO = -0.00186610
eigenvalues EBANDS = -2481.22239359
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.31173289 eV
energy without entropy = -413.30986679 energy(sigma->0) = -413.31111086
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8182
total energy-change (2. order) :-0.2038022E-02 (-0.4426425E-05)
number of electron 674.0000010 magnetization 0.0177224
augmentation part 200.1968221 magnetization 0.0155278
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.232188 electrons x Angstroem
Tr[quadrupol] -14400.759836
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001577 eV
added-field ion interaction -21.350473 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32348E-02 rms(broyden)= 0.32345E-02
rms(prec ) = 0.44420E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4527
17.8366 11.9977 3.3786 2.5307 1.9611 1.9611 1.9514 1.9514 1.5822 1.5822
0.9686 0.9686 0.8416 0.8416 0.6027 0.6027 0.6312 0.6312 0.5685 0.5396
0.4913 0.1151 0.3821 0.3725 0.1808 0.1677 0.1677 0.1689 0.1995 0.3294
0.3294 0.3351 0.3133 0.3019 0.2787 0.2663 0.2424 0.2424 0.2457 0.2494
0.2527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.30025363
Ewald energy TEWEN = 353266.72119734
-Hartree energ DENC = -403212.62747837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.78361185
PAW double counting = 62464.95433067 -60843.33025671
entropy T*S EENTRO = -0.00185722
eigenvalues EBANDS = -2478.06420541
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.31377091 eV
energy without entropy = -413.31191369 energy(sigma->0) = -413.31315184
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7662
total energy-change (2. order) :-0.1390789E-02 (-0.2860464E-05)
number of electron 674.0000010 magnetization 0.0071436
augmentation part 200.1964940 magnetization 0.0055259
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.236968 electrons x Angstroem
Tr[quadrupol] -14400.802992
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001643 eV
added-field ion interaction -21.789992 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22569E-02 rms(broyden)= 0.22565E-02
rms(prec ) = 0.28430E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4528
17.7801 12.0945 3.9029 2.4981 1.9764 1.9764 1.9954 1.9954 1.5168 1.5168
1.4103 0.9802 0.9802 0.6067 0.6067 0.6999 0.6999 0.6654 0.5810 0.5649
0.4912 0.1091 0.3954 0.1811 0.1680 0.1680 0.1691 0.1995 0.3719 0.3588
0.3298 0.3298 0.3303 0.3026 0.3026 0.2752 0.2616 0.2370 0.2506 0.2467
0.2449 0.2449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.86066900
Ewald energy TEWEN = 353266.72119734
-Hartree energ DENC = -403213.89766877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.78536016
PAW double counting = 62464.21854534 -60842.59349129
entropy T*S EENTRO = -0.00187878
eigenvalues EBANDS = -2476.35852801
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.31516170 eV
energy without entropy = -413.31328293 energy(sigma->0) = -413.31453544
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7004
total energy-change (2. order) :-0.8557195E-03 (-0.1719700E-05)
number of electron 674.0000010 magnetization 0.0055310
augmentation part 200.1962386 magnetization 0.0045252
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.241016 electrons x Angstroem
Tr[quadrupol] -14400.847580
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001699 eV
added-field ion interaction -22.162258 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10528E-02 rms(broyden)= 0.10521E-02
rms(prec ) = 0.12528E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4469
17.7951 12.1591 4.1699 2.4881 1.9747 1.9747 2.0209 2.0209 1.7154 1.4257
1.4257 1.0458 1.0458 0.7301 0.7301 0.6046 0.6046 0.6170 0.6170 0.5652
0.5477 0.4961 0.1045 0.3927 0.3553 0.3553 0.3365 0.3365 0.1811 0.1680
0.1680 0.1691 0.1997 0.3208 0.3021 0.2979 0.2759 0.2309 0.2618 0.2509
0.2473 0.2435 0.2453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.48834603
Ewald energy TEWEN = 353266.72119734
-Hartree energ DENC = -403215.07627908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.78727591
PAW double counting = 62463.21993240 -60841.59211016
entropy T*S EENTRO = -0.00188288
eigenvalues EBANDS = -2474.81313029
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.31601742 eV
energy without entropy = -413.31413454 energy(sigma->0) = -413.31538980
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6381
total energy-change (2. order) :-0.1645063E-03 (-0.5213446E-06)
number of electron 674.0000010 magnetization 0.0011342
augmentation part 200.1961055 magnetization 0.0000845
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.242914 electrons x Angstroem
Tr[quadrupol] -14400.912322
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001726 eV
added-field ion interaction -21.612034 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91809E-03 rms(broyden)= 0.91737E-03
rms(prec ) = 0.11419E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4436
17.9025 12.1661 4.3850 2.5469 1.9597 1.9597 2.0462 2.0462 1.8487 1.4882
1.4882 1.0418 1.0418 0.7855 0.7855 0.6008 0.6008 0.6351 0.6351 0.5740
0.5457 0.5457 0.4770 0.1035 0.3764 0.3625 0.3475 0.3376 0.3376 0.1811
0.1691 0.1680 0.1680 0.1997 0.3131 0.3044 0.2876 0.2757 0.2309 0.2618
0.2508 0.2470 0.2434 0.2451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.03854355
Ewald energy TEWEN = 353266.72119734
-Hartree energ DENC = -403215.78239867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.78858380
PAW double counting = 62462.91642660 -60841.28788603
entropy T*S EENTRO = -0.00188496
eigenvalues EBANDS = -2474.65939689
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.31618193 eV
energy without entropy = -413.31429697 energy(sigma->0) = -413.31555361
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5952
total energy-change (2. order) :-0.2052301E-03 (-0.3423539E-06)
number of electron 674.0000010 magnetization -0.0048268
augmentation part 200.1961566 magnetization -0.0049407
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.244773 electrons x Angstroem
Tr[quadrupol] -14400.976796
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001753 eV
added-field ion interaction -21.047134 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90413E-03 rms(broyden)= 0.90342E-03
rms(prec ) = 0.11853E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3239
12.6761 10.3580 4.6977 1.8290 1.8290 2.1894 2.1894 2.0905 1.6736 1.0709
1.0709 0.9497 0.9497 0.6142 0.6142 0.6527 0.6527 0.6234 0.5302 0.0986
0.4512 0.3831 0.3831 0.3865 0.1813 0.1692 0.1679 0.1679 0.3416 0.3226
0.2294 0.3039 0.3039 0.2847 0.2770 0.2645 0.2364 0.2438 0.2460 0.2507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.60341677
Ewald energy TEWEN = 353266.72119734
-Hartree energ DENC = -403216.44116860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.78951612
PAW double counting = 62462.75105846 -60841.12304528
entropy T*S EENTRO = -0.00188047
eigenvalues EBANDS = -2474.56611481
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.31638716 eV
energy without entropy = -413.31450668 energy(sigma->0) = -413.31576033
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5145
total energy-change (2. order) :-0.1693338E-03 (-0.2304133E-06)
number of electron 674.0000010 magnetization -0.0052852
augmentation part 200.1962694 magnetization -0.0038396
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.245958 electrons x Angstroem
Tr[quadrupol] -14401.033899
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001770 eV
added-field ion interaction -20.415176 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59630E-03 rms(broyden)= 0.59522E-03
rms(prec ) = 0.71807E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3256
13.0403 10.1541 5.0364 1.8262 1.8262 2.1951 2.1951 2.2122 1.6779 1.0881
1.0881 1.1113 0.8227 0.8227 0.6169 0.6169 0.6786 0.6234 0.5572 0.5281
0.1003 0.4599 0.1811 0.1678 0.1678 0.1692 0.3818 0.3565 0.3565 0.3407
0.3221 0.2293 0.3039 0.2962 0.2846 0.2743 0.2635 0.2365 0.2434 0.2463
0.2507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.23535750
Ewald energy TEWEN = 353266.72119734
-Hartree energ DENC = -403216.88955876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.79007507
PAW double counting = 62462.63872020 -60841.01116230
entropy T*S EENTRO = -0.00187322
eigenvalues EBANDS = -2474.74994564
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.31655649 eV
energy without entropy = -413.31468328 energy(sigma->0) = -413.31593209
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5908
total energy-change (2. order) :-0.2012908E-03 (-0.2958852E-06)
number of electron 674.0000010 magnetization -0.0077218
augmentation part 200.1962646 magnetization -0.0063440
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.244082 electrons x Angstroem
Tr[quadrupol] -14401.643422
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001743 eV
added-field ion interaction -8.607439 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19888E-02 rms(broyden)= 0.19883E-02
rms(prec ) = 0.29475E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3085
13.0584 9.9581 5.0548 1.8335 1.8335 2.2240 2.1339 2.1339 1.9034 1.3510
1.0778 1.0778 0.8608 0.8608 0.5925 0.5925 0.6463 0.6057 0.6057 0.0534
0.5387 0.4668 0.4668 0.3818 0.3529 0.3529 0.1813 0.1677 0.1682 0.1695
0.3236 0.3208 0.3034 0.2257 0.2938 0.2745 0.2756 0.2584 0.2367 0.2485
0.2445 0.2450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.04312126
Ewald energy TEWEN = 353266.72119734
-Hartree energ DENC = -403217.28302274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.79054913
PAW double counting = 62462.68577614 -60841.05886499
entropy T*S EENTRO = -0.00187264
eigenvalues EBANDS = -2486.16427460
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.31675778 eV
energy without entropy = -413.31488514 energy(sigma->0) = -413.31613357
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3627
total energy-change (2. order) :-0.9718540E-04 (-0.6084972E-07)
number of electron 674.0000010 magnetization -0.0066864
augmentation part 200.1962610 magnetization -0.0048043
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.243606 electrons x Angstroem
Tr[quadrupol] -14401.945819
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001736 eV
added-field ion interaction -2.776033 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16442E-02 rms(broyden)= 0.16438E-02
rms(prec ) = 0.24521E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3044
13.3271 9.9138 5.0444 1.8218 1.8218 2.2151 2.1246 2.1246 1.9328 1.5813
1.0748 1.0748 0.8874 0.8874 0.5900 0.5900 0.6789 0.6789 0.6815 0.5746
0.0564 0.5145 0.4501 0.4501 0.3820 0.1810 0.1677 0.1680 0.1695 0.3362
0.3362 0.3261 0.3209 0.2287 0.3022 0.2947 0.2358 0.2701 0.2759 0.2583
0.2431 0.2487 0.2475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.87453472
Ewald energy TEWEN = 353266.72119734
-Hartree energ DENC = -403217.41432740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.79054150
PAW double counting = 62462.70448579 -60841.07770162
entropy T*S EENTRO = -0.00187467
eigenvalues EBANDS = -2491.86434394
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.31685497 eV
energy without entropy = -413.31498030 energy(sigma->0) = -413.31623008
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3112
total energy-change (2. order) :-0.5988657E-04 (-0.3054343E-07)
number of electron 674.0000010 magnetization -0.0046177
augmentation part 200.1962124 magnetization -0.0029975
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.244003 electrons x Angstroem
Tr[quadrupol] -14402.096912
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001742 eV
added-field ion interaction 0.131492 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60563E-03 rms(broyden)= 0.60452E-03
rms(prec ) = 0.84918E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3215
13.5721 10.2834 5.1084 1.8300 1.8300 2.2902 2.2902 2.1536 2.1536 1.6240
1.0565 1.0565 1.1846 0.8865 0.6053 0.6053 0.6958 0.6958 0.6858 0.6858
0.0433 0.5510 0.4687 0.4687 0.3911 0.1811 0.1676 0.1683 0.1693 0.3552
0.3552 0.3240 0.3240 0.3069 0.3069 0.2276 0.2325 0.2431 0.2476 0.2487
0.2559 0.2686 0.2699 0.2758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.78205392
Ewald energy TEWEN = 353266.72119734
-Hartree energ DENC = -403217.48396801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.79062372
PAW double counting = 62462.75560966 -60841.12908122
entropy T*S EENTRO = -0.00187848
eigenvalues EBANDS = -2494.70210511
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.31691486 eV
energy without entropy = -413.31503638 energy(sigma->0) = -413.31628870
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5950
total energy-change (2. order) :-0.1697029E-03 (-0.3732675E-06)
number of electron 674.0000010 magnetization -0.0004577
augmentation part 200.1961094 magnetization 0.0006168
DIPCOR: dipole corrections for dipol
direction 3 min pos 242,
dipolmoment 0.000000 0.000000 -0.245988 electrons x Angstroem
Tr[quadrupol] -14402.148515
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001770 eV
added-field ion interaction 0.866499 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17545E-02 rms(broyden)= 0.17541E-02
rms(prec ) = 0.25640E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2665
12.1020 8.0572 5.2088 2.4007 2.4007 2.0565 2.0565 1.4141 1.1277 1.1277
1.1783 0.9564 0.8304 0.8304 0.5415 0.5415 0.6664 0.6271 0.6271 0.0269
0.5647 0.4767 0.3809 0.3710 0.1671 0.1688 0.1806 0.1985 0.3391 0.3277
0.3159 0.2328 0.3024 0.2436 0.2503 0.2465 0.2788 0.2744 0.2679 0.2942
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.51703262
Ewald energy TEWEN = 353266.72119734
-Hartree energ DENC = -403217.76245139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.79103681
PAW double counting = 62462.73684614 -60841.11030436
entropy T*S EENTRO = -0.00188203
eigenvalues EBANDS = -2495.15919299
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.31708456 eV
energy without entropy = -413.31520253 energy(sigma->0) = -413.31645722
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4333
total energy-change (2. order) :-0.1185442E-03 (-0.1413972E-06)
number of electron 674.0000010 magnetization 0.0001372
augmentation part 200.1960427 magnetization 0.0001754
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.247539 electrons x Angstroem
Tr[quadrupol] -14401.744271
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001793 eV
added-field ion interaction -7.252226 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19823E-02 rms(broyden)= 0.19819E-02
rms(prec ) = 0.29561E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2780
12.0957 8.0824 5.9221 2.5294 2.5294 1.9791 1.9791 1.4522 1.1319 1.1319
1.2214 1.2214 0.8528 0.8528 0.5765 0.5765 0.6036 0.6036 0.6732 0.5960
0.0275 0.5352 0.4141 0.3814 0.3710 0.1672 0.1688 0.1801 0.1927 0.3342
0.3222 0.3175 0.2999 0.2953 0.2324 0.2779 0.2746 0.2550 0.2433 0.2456
0.2505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.39828542
Ewald energy TEWEN = 353266.72119734
-Hartree energ DENC = -403217.92686302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.79130229
PAW double counting = 62462.74299553 -60841.11664618
entropy T*S EENTRO = -0.00188444
eigenvalues EBANDS = -2486.87622336
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.31720310 eV
energy without entropy = -413.31531867 energy(sigma->0) = -413.31657496
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2799
total energy-change (2. order) :-0.2288879E-04 (-0.2841431E-07)
number of electron 674.0000010 magnetization 0.0013562
augmentation part 200.1960606 magnetization 0.0012558
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.248236 electrons x Angstroem
Tr[quadrupol] -14401.524267
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001803 eV
added-field ion interaction -11.716519 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16446E-02 rms(broyden)= 0.16442E-02
rms(prec ) = 0.24587E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2926
12.0930 8.3784 6.5635 2.6006 2.6006 1.9224 1.9224 1.8783 1.0671 1.0671
1.2482 1.2482 0.8271 0.8271 0.5914 0.5914 0.7050 0.6311 0.6311 0.6124
0.0299 0.5295 0.4815 0.4480 0.3794 0.3672 0.1671 0.1688 0.1807 0.1904
0.3371 0.3229 0.3159 0.2969 0.2902 0.2329 0.2743 0.2647 0.2647 0.2435
0.2501 0.2465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.93398211
Ewald energy TEWEN = 353266.72119734
-Hartree energ DENC = -403218.01359060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.79140864
PAW double counting = 62462.71413766 -60841.08790577
entropy T*S EENTRO = -0.00188268
eigenvalues EBANDS = -2482.32520601
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.31722599 eV
energy without entropy = -413.31534331 energy(sigma->0) = -413.31659843
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2905
total energy-change (2. order) :-0.1633320E-04 (-0.2619771E-07)
number of electron 674.0000010 magnetization 0.0020860
augmentation part 200.1960813 magnetization 0.0017283
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.248275 electrons x Angstroem
Tr[quadrupol] -14401.454722
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001803 eV
added-field ion interaction -13.199854 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71118E-03 rms(broyden)= 0.71025E-03
rms(prec ) = 0.10694E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2991
12.0918 8.1221 7.1947 2.9061 2.5186 2.0281 1.9247 1.9247 1.1432 1.1432
1.2858 1.0823 0.9607 0.8983 0.8983 0.5611 0.5611 0.6729 0.5823 0.5823
0.0209 0.6101 0.5458 0.4294 0.4145 0.1672 0.1688 0.1824 0.1824 0.3741
0.3518 0.3335 0.3222 0.3161 0.2326 0.2970 0.2876 0.2737 0.2633 0.2633
0.2435 0.2502 0.2472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.45064613
Ewald energy TEWEN = 353266.72119734
-Hartree energ DENC = -403218.09489846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.79151273
PAW double counting = 62462.69784112 -60841.07169772
entropy T*S EENTRO = -0.00188073
eigenvalues EBANDS = -2480.76059603
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.31724232 eV
energy without entropy = -413.31536159 energy(sigma->0) = -413.31661541
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4260
total energy-change (2. order) :-0.1962728E-04 (-0.9203504E-07)
number of electron 674.0000010 magnetization 0.0008062
augmentation part 200.1961198 magnetization 0.0003022
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.248202 electrons x Angstroem
Tr[quadrupol] -14401.422253
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001802 eV
added-field ion interaction -13.936539 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18007E-03 rms(broyden)= 0.17635E-03
rms(prec ) = 0.19382E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3085
12.0991 7.9033 7.9033 3.2964 2.5248 2.0460 1.9309 1.9309 1.4632 1.2136
1.2136 0.9896 0.9896 0.9430 0.9430 0.5753 0.5753 0.0227 0.6102 0.6102
0.6533 0.6533 0.5362 0.4384 0.4384 0.1805 0.1805 0.1672 0.1689 0.3763
0.3538 0.3426 0.3230 0.3213 0.3162 0.2330 0.2962 0.2580 0.2580 0.2809
0.2732 0.2508 0.2437 0.2473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.71396259
Ewald energy TEWEN = 353266.72119734
-Hartree energ DENC = -403218.17154342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.79156136
PAW double counting = 62462.66067680 -60841.03447876
entropy T*S EENTRO = -0.00187762
eigenvalues EBANDS = -2479.94739355
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.31726195 eV
energy without entropy = -413.31538433 energy(sigma->0) = -413.31663608
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2876
total energy-change (2. order) :-0.1356717E-04 (-0.1977635E-07)
number of electron 674.0000010 magnetization 0.0005184
augmentation part 200.1961326 magnetization 0.0002900
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.248249 electrons x Angstroem
Tr[quadrupol] -14401.424943
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001803 eV
added-field ion interaction -13.939177 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10148E-03 rms(broyden)= 0.95059E-04
rms(prec ) = 0.11326E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3146
11.1758 8.8205 6.4747 3.6646 2.3573 1.9568 1.5728 1.4191 1.4191 1.1104
1.1104 0.7048 0.7048 0.8353 0.8353 0.7432 0.0003 0.6671 0.6250 0.5926
0.4217 0.4217 0.3645 0.3645 0.1684 0.1672 0.1851 0.3520 0.3476 0.3008
0.3008 0.3248 0.3033 0.2270 0.2719 0.2449 0.2449 0.2528 0.2515 0.2772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.71132397
Ewald energy TEWEN = 353266.72119734
-Hartree energ DENC = -403218.21281352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.79149343
PAW double counting = 62462.60490457 -60840.97843428
entropy T*S EENTRO = -0.00187854
eigenvalues EBANDS = -2479.90370181
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.31727552 eV
energy without entropy = -413.31539698 energy(sigma->0) = -413.31664934
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2370
total energy-change (2. order) :-0.2945249E-05 (-0.4639095E-08)
number of electron 674.0000010 magnetization 0.0005184
augmentation part 200.1961326 magnetization 0.0002900
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.248274 electrons x Angstroem
Tr[quadrupol] -14401.424986
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001803 eV
added-field ion interaction -13.940575 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.70992570
Ewald energy TEWEN = 353266.72119734
-Hartree energ DENC = -403218.21085504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.79143312
PAW double counting = 62462.60228849 -60840.97582913
entropy T*S EENTRO = -0.00187800
eigenvalues EBANDS = -2479.90419427
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.31727846 eV
energy without entropy = -413.31540047 energy(sigma->0) = -413.31665246
--------------------------------------------------------------------------------------------------------
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 -73.7757 2 -73.7642 3 -73.7706 4 -73.7777 5 -73.7767
6 -73.7787 7 -73.7753 8 -73.7798 9 -73.7818 10 -73.7658
11 -73.7738 12 -73.7627 13 -73.7778 14 -73.7709 15 -73.7808
16 -73.7714 17 -74.2867 18 -74.3014 19 -74.2830 20 -74.2893
21 -74.2826 22 -74.2985 23 -74.2871 24 -74.3073 25 -74.2913
26 -74.2869 27 -74.2907 28 -74.2853 29 -74.3006 30 -74.2925
31 -74.2926 32 -74.3000 33 -74.3093 34 -74.2848 35 -74.3164
36 -74.2910 37 -74.2827 38 -74.2769 39 -74.2876 40 -74.2880
41 -74.2932 42 -74.2917 43 -74.2944 44 -74.2901 45 -74.2839
46 -74.2913 47 -74.3139 48 -74.2801 49 -73.7874 50 -73.7551
51 -73.8053 52 -73.7771 53 -73.8205 54 -73.7517 55 -73.7909
56 -73.7794 57 -73.7732 58 -73.7760 59 -73.7725 60 -73.7931
61 -73.7858 62 -73.8147 63 -73.7590 64 -73.7756 65 -38.1453
66 -39.1825 67 -39.7264 68 -40.2123 69 -75.3465 70 -76.0717
71 -77.7944 72 -77.0249 73 -95.1723
E-fermi : -0.1236 XC(G=0): -5.1528 alpha+bet : -5.4045
Fermi energy: -0.1235527940
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.6940 1.00000
2 -22.2631 1.00000
3 -20.7701 1.00000
4 -19.0054 1.00000
5 -10.9859 1.00000
6 -9.7230 1.00000
7 -9.0263 1.00000
8 -8.9172 1.00000
9 -8.3619 1.00000
10 -7.9068 1.00000
11 -7.8852 1.00000
12 -7.8840 1.00000
13 -7.8806 1.00000
14 -7.8795 1.00000
15 -7.8745 1.00000
16 -7.8579 1.00000
17 -7.5745 1.00000
18 -7.2479 1.00000
19 -7.1988 1.00000
20 -6.9534 1.00000
21 -6.9523 1.00000
22 -6.9492 1.00000
23 -6.8108 1.00000
24 -6.8099 1.00000
25 -6.8092 1.00000
26 -6.8038 1.00000
27 -6.7967 1.00000
28 -6.7928 1.00000
29 -6.7913 1.00000
30 -6.7882 1.00000
31 -6.7878 1.00000
32 -6.3492 1.00000
33 -6.3480 1.00000
34 -6.3459 1.00000
35 -6.0650 1.00000
36 -6.0552 1.00000
37 -6.0488 1.00000
38 -6.0476 1.00000
39 -6.0465 1.00000
40 -6.0432 1.00000
41 -6.0406 1.00000
42 -6.0378 1.00000
43 -6.0368 1.00000
44 -6.0350 1.00000
45 -6.0330 1.00000
46 -6.0305 1.00000
47 -6.0304 1.00000
48 -6.0244 1.00000
49 -6.0235 1.00000
50 -5.9535 1.00000
51 -5.9427 1.00000
52 -5.9404 1.00000
53 -5.8860 1.00000
54 -5.8796 1.00000
55 -5.8786 1.00000
56 -5.8757 1.00000
57 -5.8746 1.00000
58 -5.8702 1.00000
59 -5.8165 1.00000
60 -5.6997 1.00000
61 -5.6911 1.00000
62 -5.6833 1.00000
63 -5.6827 1.00000
64 -5.6765 1.00000
65 -5.6538 1.00000
66 -5.5633 1.00000
67 -5.5604 1.00000
68 -5.5547 1.00000
69 -5.5541 1.00000
70 -5.5529 1.00000
71 -5.5501 1.00000
72 -5.2178 1.00000
73 -5.2151 1.00000
74 -5.2117 1.00000
75 -5.2090 1.00000
76 -5.2073 1.00000
77 -5.2049 1.00000
78 -5.1498 1.00000
79 -5.1308 1.00000
80 -5.1143 1.00000
81 -5.0726 1.00000
82 -5.0568 1.00000
83 -5.0558 1.00000
84 -5.0481 1.00000
85 -5.0438 1.00000
86 -5.0398 1.00000
87 -5.0127 1.00000
88 -5.0079 1.00000
89 -5.0056 1.00000
90 -5.0021 1.00000
91 -5.0018 1.00000
92 -5.0009 1.00000
93 -4.9332 1.00000
94 -4.8623 1.00000
95 -4.8043 1.00000
96 -4.6139 1.00000
97 -4.6083 1.00000
98 -4.5956 1.00000
99 -4.5910 1.00000
100 -4.5868 1.00000
101 -4.5771 1.00000
102 -4.5477 1.00000
103 -4.5429 1.00000
104 -4.5410 1.00000
105 -4.5374 1.00000
106 -4.5357 1.00000
107 -4.5332 1.00000
108 -4.5302 1.00000
109 -4.5296 1.00000
110 -4.5273 1.00000
111 -4.5263 1.00000
112 -4.5171 1.00000
113 -4.4792 1.00000
114 -4.4089 1.00000
115 -4.4024 1.00000
116 -4.4003 1.00000
117 -4.3994 1.00000
118 -4.3963 1.00000
119 -4.3935 1.00000
120 -4.1411 1.00000
121 -4.1260 1.00000
122 -4.1181 1.00000
123 -4.1133 1.00000
124 -4.1075 1.00000
125 -4.1028 1.00000
126 -4.0947 1.00000
127 -4.0940 1.00000
128 -4.0878 1.00000
129 -4.0265 1.00000
130 -4.0260 1.00000
131 -4.0192 1.00000
132 -3.9840 1.00000
133 -3.9645 1.00000
134 -3.9616 1.00000
135 -3.9525 1.00000
136 -3.9513 1.00000
137 -3.9425 1.00000
138 -3.9398 1.00000
139 -3.8299 1.00000
140 -3.8135 1.00000
141 -3.8100 1.00000
142 -3.8078 1.00000
143 -3.8026 1.00000
144 -3.7950 1.00000
145 -3.7885 1.00000
146 -3.7876 1.00000
147 -3.7860 1.00000
148 -3.6763 1.00000
149 -3.6745 1.00000
150 -3.5940 1.00000
151 -3.5833 1.00000
152 -3.5782 1.00000
153 -3.5719 1.00000
154 -3.5691 1.00000
155 -3.5638 1.00000
156 -3.5240 1.00000
157 -3.4864 1.00000
158 -3.4827 1.00000
159 -3.4741 1.00000
160 -3.4633 1.00000
161 -3.3254 1.00000
162 -3.3226 1.00000
163 -3.3197 1.00000
164 -3.3149 1.00000
165 -3.3118 1.00000
166 -3.3073 1.00000
167 -3.2225 1.00000
168 -3.2169 1.00000
169 -3.2145 1.00000
170 -3.2120 1.00000
171 -3.2009 1.00000
172 -3.2005 1.00000
173 -3.1922 1.00000
174 -3.1614 1.00000
175 -3.1498 1.00000
176 -3.1464 1.00000
177 -3.1380 1.00000
178 -3.1349 1.00000
179 -3.1301 1.00000
180 -3.1252 1.00000
181 -3.1225 1.00000
182 -3.1214 1.00000
183 -3.1165 1.00000
184 -3.1121 1.00000
185 -3.1104 1.00000
186 -3.1101 1.00000
187 -3.1078 1.00000
188 -3.1065 1.00000
189 -3.0997 1.00000
190 -3.0975 1.00000
191 -3.0911 1.00000
192 -3.0898 1.00000
193 -3.0823 1.00000
194 -3.0638 1.00000
195 -2.9912 1.00000
196 -2.9845 1.00000
197 -2.9793 1.00000
198 -2.9779 1.00000
199 -2.9702 1.00000
200 -2.9620 1.00000
201 -2.9292 1.00000
202 -2.9214 1.00000
203 -2.9107 1.00000
204 -2.9053 1.00000
205 -2.9050 1.00000
206 -2.8703 1.00000
207 -2.8509 1.00000
208 -2.8311 1.00000
209 -2.8253 1.00000
210 -2.8183 1.00000
211 -2.8006 1.00000
212 -2.7952 1.00000
213 -2.7890 1.00000
214 -2.7838 1.00000
215 -2.7030 1.00000
216 -2.5731 1.00000
217 -2.4240 1.00000
218 -2.4194 1.00000
219 -2.4120 1.00000
220 -2.4075 1.00000
221 -2.4054 1.00000
222 -2.4011 1.00000
223 -2.3653 1.00000
224 -2.3567 1.00000
225 -2.3523 1.00000
226 -2.3492 1.00000
227 -2.3470 1.00000
228 -2.3410 1.00000
229 -2.2944 1.00000
230 -2.2896 1.00000
231 -2.2844 1.00000
232 -2.2522 1.00000
233 -2.2304 1.00000
234 -2.2162 1.00000
235 -2.1923 1.00000
236 -2.1486 1.00000
237 -2.1441 1.00000
238 -2.1419 1.00000
239 -2.1370 1.00000
240 -2.1352 1.00000
241 -2.1299 1.00000
242 -2.0613 1.00000
243 -2.0545 1.00000
244 -2.0499 1.00000
245 -2.0451 1.00000
246 -2.0296 1.00000
247 -1.9597 1.00000
248 -1.7789 1.00000
249 -1.7655 1.00000
250 -1.7605 1.00000
251 -1.7519 1.00000
252 -1.7501 1.00000
253 -1.7460 1.00000
254 -1.7421 1.00000
255 -1.7097 1.00000
256 -1.6946 1.00000
257 -1.6763 1.00000
258 -1.6726 1.00000
259 -1.6691 1.00000
260 -1.6650 1.00000
261 -1.6643 1.00000
262 -1.6489 1.00000
263 -1.6373 1.00000
264 -1.6362 1.00000
265 -1.6323 1.00000
266 -1.6305 1.00000
267 -1.6255 1.00000
268 -1.6111 1.00000
269 -1.4723 1.00000
270 -1.4613 1.00000
271 -1.4566 1.00000
272 -1.4504 1.00000
273 -1.4476 1.00000
274 -1.4463 1.00000
275 -1.3951 1.00000
276 -1.3908 1.00000
277 -1.3890 1.00000
278 -1.3871 1.00000
279 -1.3774 1.00000
280 -1.3436 1.00000
281 -1.3431 1.00000
282 -1.3374 1.00000
283 -1.3320 1.00000
284 -1.3284 1.00000
285 -1.3125 1.00000
286 -1.3018 1.00000
287 -1.2761 1.00000
288 -1.1968 1.00000
289 -1.1894 1.00000
290 -1.1822 1.00000
291 -1.1809 1.00000
292 -1.1710 1.00000
293 -1.1670 1.00000
294 -1.1587 1.00000
295 -1.0672 1.00000
296 -1.0650 1.00000
297 -1.0622 1.00000
298 -0.8871 1.00000
299 -0.8830 1.00000
300 -0.8516 1.00000
301 -0.6631 1.00000
302 -0.6594 1.00000
303 -0.6568 1.00000
304 -0.6550 1.00000
305 -0.6519 1.00000
306 -0.6512 1.00000
307 -0.5916 1.00000
308 -0.5883 1.00000
309 -0.5034 1.00000
310 -0.4650 1.00000
311 -0.4599 1.00000
312 -0.4569 1.00000
313 -0.4556 1.00000
314 -0.4337 1.00000
315 -0.4101 1.00000
316 -0.3446 1.00000
317 -0.3299 1.00000
318 -0.3108 1.00000
319 -0.2559 1.00059
320 -0.2545 1.00067
321 -0.2529 1.00078
322 -0.1483 0.86733
323 -0.1382 0.73658
324 -0.0936 0.08007
325 -0.0926 0.07137
326 -0.0871 0.03024
327 -0.0852 0.01883
328 -0.0827 0.00556
329 -0.0804 -0.00456
330 -0.0784 -0.01184
331 -0.0767 -0.01726
332 -0.0758 -0.01970
333 -0.0670 -0.03392
334 -0.0655 -0.03476
335 -0.0599 -0.03512
336 -0.0221 -0.00728
337 -0.0217 -0.00709
338 -0.0189 -0.00586
339 0.1267 -0.00000
340 0.1332 -0.00000
341 0.1404 -0.00000
342 0.1509 -0.00000
343 0.1561 -0.00000
344 0.1568 -0.00000
345 0.1589 -0.00000
346 0.1659 -0.00000
347 0.1746 -0.00000
348 0.1790 -0.00000
349 0.1805 -0.00000
350 0.1818 -0.00000
351 0.1857 -0.00000
352 0.1885 -0.00000
353 0.2553 -0.00000
354 0.4619 -0.00000
355 0.4643 -0.00000
356 0.4651 -0.00000
357 0.4895 -0.00000
358 0.4902 -0.00000
359 0.4913 -0.00000
360 0.5387 -0.00000
361 0.8180 -0.00000
362 0.8300 -0.00000
363 0.8591 -0.00000
364 1.1501 -0.00000
365 1.9426 0.00000
366 1.9448 0.00000
367 1.9458 0.00000
368 1.9470 0.00000
369 1.9478 0.00000
370 1.9487 0.00000
371 2.1189 0.00000
372 2.2250 0.00000
373 2.2446 0.00000
374 2.2504 0.00000
375 2.2600 0.00000
376 2.2697 0.00000
377 2.2825 0.00000
378 2.3005 0.00000
379 2.3799 0.00000
380 2.4654 0.00000
381 2.4735 0.00000
382 2.4825 0.00000
383 2.4845 0.00000
384 2.4943 0.00000
385 2.5329 0.00000
386 2.6088 0.00000
387 2.6169 0.00000
388 2.6226 0.00000
389 2.9456 0.00000
390 2.9562 0.00000
391 2.9567 0.00000
392 3.1571 0.00000
393 3.5705 0.00000
394 3.5856 0.00000
395 3.6031 0.00000
396 3.6171 0.00000
397 3.6490 0.00000
398 3.6812 0.00000
399 3.9334 0.00000
400 4.4980 0.00000
401 4.5352 0.00000
402 4.5636 0.00000
403 4.5940 0.00000
404 4.6741 0.00000
405 4.7442 0.00000
406 5.0266 0.00000
407 5.3076 0.00000
408 5.4005 0.00000
409 5.4143 0.00000
410 5.4636 0.00000
411 5.4752 0.00000
412 5.5022 0.00000
413 5.5047 0.00000
414 5.6240 0.00000
415 5.8174 0.00000
416 5.8819 0.00000
417 5.9000 0.00000
418 5.9085 0.00000
419 5.9885 0.00000
420 6.0080 0.00000
421 6.0259 0.00000
422 6.0614 0.00000
423 6.1044 0.00000
424 6.1559 0.00000
425 6.3409 0.00000
426 6.3775 0.00000
427 6.4542 0.00000
428 6.4833 0.00000
429 6.4887 0.00000
430 6.5486 0.00000
431 6.6771 0.00000
432 6.6925 0.00000
433 6.7757 0.00000
434 6.7972 0.00000
435 6.8175 0.00000
436 6.8843 0.00000
437 7.0236 0.00000
438 7.1466 0.00000
439 7.2034 0.00000
440 7.2220 0.00000
441 7.2500 0.00000
442 7.2595 0.00000
443 7.2773 0.00000
444 7.2853 0.00000
445 7.3193 0.00000
446 7.3759 0.00000
447 7.4108 0.00000
448 7.4738 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -24.6939 1.00000
2 -22.2630 1.00000
3 -20.7700 1.00000
4 -19.0053 1.00000
5 -10.9859 1.00000
6 -9.4798 1.00000
7 -9.0267 1.00000
8 -8.9185 1.00000
9 -8.7952 1.00000
10 -8.1877 1.00000
11 -8.1866 1.00000
12 -8.1249 1.00000
13 -7.8809 1.00000
14 -7.5754 1.00000
15 -7.4792 1.00000
16 -7.2978 1.00000
17 -7.2957 1.00000
18 -7.1684 1.00000
19 -7.0056 1.00000
20 -6.9697 1.00000
21 -6.9618 1.00000
22 -6.9551 1.00000
23 -6.9538 1.00000
24 -6.7818 1.00000
25 -6.7800 1.00000
26 -6.7255 1.00000
27 -6.6238 1.00000
28 -6.6233 1.00000
29 -6.5870 1.00000
30 -6.5576 1.00000
31 -6.5557 1.00000
32 -6.4574 1.00000
33 -6.4538 1.00000
34 -6.4231 1.00000
35 -6.3426 1.00000
36 -6.3398 1.00000
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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) -37.75622
E6 (eV) : -19.9732
E8 (eV) : -17.7830
% E8 : 47.10
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65230 1353.65230 1353.65230
Ewald 388864.17896388025.42972************ -547.16870 -178.29751 -9.05898
Hartree399107.17062398495.64439************ -323.10909 -164.29366 51.55228
E(xc) -2990.88941 -2991.61844 -3009.66386 -0.84118 -0.17031 -0.19822
Local ************************805823.74289 845.43161 345.41608 -57.41032
n-local 307.82046 306.87968 241.54169 -1.64736 2.60346 -1.06676
augment 3336.23170 3336.41850 3451.29931 0.83843 -0.84046 0.37592
Kinetic 9858.09044 9856.96267 10180.22411 23.84767 -6.53954 14.70606
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.70696 -39.60170 -26.68584 0.00916 0.00308 -0.01220
-------------------------------------------------------------------------------------
Total -60.46585 -65.16120 6.41883 -2.63948 -2.11885 -1.11223
in kB -31.32476 -33.75722 3.32532 -1.36740 -1.09769 -0.57620
external pressure = -20.59 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
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5.543449160 9.601536380 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412000 0.000000000 0.000000000 0.034420550
length of vectors
11.086899000 11.086899000 29.052412000 0.104149999 0.104149999 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.418E+00 0.547E+00 0.287E+04 0.421E+00 -.559E+00 -.287E+04 -.827E-03 0.121E-01 -.994E+00 0.966E-04 0.696E-03 -.818E-03
0.724E+00 0.982E+00 0.287E+04 -.729E+00 -.968E+00 -.287E+04 0.927E-02 -.134E-01 -.104E+01 0.521E-03 -.214E-03 -.795E-03
0.335E+00 -.207E+01 0.106E+04 -.344E+00 0.209E+01 -.106E+04 0.102E-01 -.190E-01 -.365E+00 0.634E-03 0.729E-06 -.394E-02
-.187E+01 0.316E+00 0.107E+04 0.187E+01 -.274E+00 -.107E+04 -.819E-02 -.400E-01 -.427E+00 0.438E-03 -.631E-03 -.372E-02
-.244E+01 -.291E+01 0.107E+04 0.246E+01 0.294E+01 -.107E+04 -.184E-01 -.248E-01 -.369E+00 -.148E-04 0.275E-03 -.422E-02
0.313E+01 0.669E+00 0.107E+04 -.313E+01 -.630E+00 -.107E+04 0.585E-02 -.337E-01 -.313E+00 0.112E-02 -.817E-03 -.349E-02
-.232E-01 0.117E+01 0.106E+04 0.268E-01 -.118E+01 -.106E+04 -.817E-02 0.630E-02 -.372E+00 0.118E-03 0.173E-02 -.364E-02
0.276E+01 0.399E+01 0.106E+04 -.269E+01 -.398E+01 -.106E+04 -.695E-01 -.418E-02 -.431E+00 0.763E-03 0.611E-03 -.320E-02
0.200E+00 -.176E+01 0.106E+04 -.170E+00 0.176E+01 -.106E+04 -.329E-01 -.169E-01 -.353E+00 0.609E-03 0.122E-02 -.385E-02
0.690E+00 0.239E+01 0.106E+04 -.622E+00 -.238E+01 -.106E+04 -.653E-01 -.373E-02 -.448E+00 0.102E-02 0.322E-03 -.341E-02
-.327E+01 0.164E+00 0.108E+04 0.325E+01 -.123E+00 -.108E+04 0.141E-01 -.255E-01 -.385E+00 -.115E-02 -.120E-02 -.391E-02
-.517E+00 -.551E+01 0.107E+04 0.513E+00 0.550E+01 -.107E+04 0.113E-01 0.126E-01 -.333E+00 -.627E-03 -.680E-03 -.421E-02
0.200E+01 0.807E+00 0.108E+04 -.200E+01 -.812E+00 -.108E+04 -.400E-02 0.194E-01 -.300E+00 -.406E-03 -.134E-02 -.367E-02
0.242E+01 -.455E+01 0.107E+04 -.243E+01 0.455E+01 -.107E+04 0.187E-01 0.512E-02 -.343E+00 0.106E-04 -.861E-03 -.405E-02
-.275E+01 0.372E+01 0.106E+04 0.273E+01 -.372E+01 -.106E+04 0.274E-01 0.769E-02 -.401E+00 -.901E-03 -.323E-04 -.359E-02
-.992E-01 0.493E+00 0.106E+04 0.698E-01 -.515E+00 -.106E+04 0.376E-01 0.237E-01 -.418E+00 -.507E-03 0.863E-03 -.381E-02
-.238E+00 0.548E+01 0.106E+04 0.193E+00 -.549E+01 -.106E+04 0.404E-01 0.405E-02 -.410E+00 -.882E-03 0.317E-03 -.341E-02
-.242E-01 -.242E+01 0.105E+04 0.226E-01 0.233E+01 -.105E+04 0.627E-02 0.788E-01 -.490E+00 -.219E-03 0.248E-03 -.389E-02
0.994E+01 0.169E+02 -.751E+03 -.990E+01 -.169E+02 0.751E+03 -.830E-01 -.119E-01 0.192E+00 -.395E-03 -.470E-03 -.408E-02
0.137E+02 -.514E+01 -.734E+03 -.137E+02 0.513E+01 0.734E+03 0.401E-01 0.184E-01 0.367E+00 0.168E-04 -.150E-02 -.378E-02
0.826E+01 0.903E+01 -.768E+03 -.828E+01 -.902E+01 0.768E+03 0.494E-01 0.333E-02 0.377E+00 0.114E-02 -.124E-04 -.358E-02
0.224E+01 -.430E+01 -.766E+03 -.226E+01 0.428E+01 0.766E+03 0.240E-01 0.351E-01 0.413E+00 0.941E-03 -.869E-03 -.330E-02
0.256E+01 0.134E+02 -.780E+03 -.254E+01 -.134E+02 0.780E+03 -.120E-01 0.209E-01 0.355E+00 -.553E-03 0.136E-02 -.378E-02
-.409E+01 -.562E+01 -.783E+03 0.409E+01 0.562E+01 0.782E+03 0.367E-02 0.991E-02 0.401E+00 0.429E-03 0.937E-03 -.333E-02
0.223E+01 0.589E+01 -.783E+03 -.223E+01 -.592E+01 0.783E+03 0.347E-03 0.211E-01 0.382E+00 0.615E-03 0.175E-02 -.364E-02
0.692E+01 -.569E+01 -.774E+03 -.690E+01 0.576E+01 0.774E+03 -.230E-01 -.773E-01 0.410E+00 -.272E-04 0.523E-04 -.352E-02
-.150E+02 -.753E+01 -.746E+03 0.150E+02 0.750E+01 0.746E+03 -.199E-01 0.363E-01 0.335E+00 -.294E-04 -.946E-03 -.330E-02
-.766E+01 0.135E+02 -.742E+03 0.775E+01 -.136E+02 0.742E+03 -.103E+00 0.429E-01 0.430E+00 -.107E-02 -.648E-03 -.376E-02
-.176E+01 -.788E+01 -.718E+03 0.175E+01 0.789E+01 0.718E+03 0.116E-01 -.199E-01 0.298E+00 -.920E-03 -.151E-02 -.384E-02
-.906E+01 0.519E+01 -.770E+03 0.906E+01 -.528E+01 0.770E+03 -.166E-01 0.115E+00 0.405E+00 0.320E-03 -.174E-03 -.329E-02
-.654E+01 -.152E+02 -.754E+03 0.653E+01 0.153E+02 0.754E+03 0.218E-01 -.118E+00 0.456E+00 0.231E-04 0.641E-03 -.341E-02
-.185E+01 -.889E+00 -.788E+03 0.184E+01 0.900E+00 0.788E+03 0.187E-01 -.169E-01 0.356E+00 0.594E-03 0.103E-02 -.339E-02
0.389E+01 -.178E+02 -.771E+03 -.390E+01 0.178E+02 0.770E+03 0.663E-02 0.464E-01 0.253E+00 -.420E-03 -.276E-03 -.356E-02
-.285E+01 0.624E+01 -.784E+03 0.286E+01 -.624E+01 0.784E+03 -.151E-01 -.412E-03 0.356E+00 -.655E-03 0.674E-03 -.353E-02
0.932E+01 0.558E+02 -.242E+04 -.945E+01 -.564E+02 0.242E+04 0.162E+00 0.598E+00 0.175E+01 -.596E-03 -.790E-03 -.184E-02
0.236E+02 0.570E+02 -.261E+04 -.236E+02 -.572E+02 0.261E+04 0.330E-01 0.243E+00 0.925E+00 -.254E-03 0.662E-03 -.206E-02
0.644E+02 0.540E+02 -.251E+04 -.650E+02 -.548E+02 0.250E+04 0.612E+00 0.814E+00 0.224E+01 -.242E-04 -.592E-03 -.201E-02
-.108E+02 0.628E+02 -.258E+04 0.108E+02 -.629E+02 0.258E+04 -.196E-01 0.167E+00 0.795E+00 -.506E-03 0.406E-03 -.170E-02
0.208E+02 -.780E+02 -.246E+04 -.205E+02 0.789E+02 0.246E+04 -.269E+00 -.864E+00 0.214E+01 -.461E-03 -.809E-03 -.131E-02
0.114E+02 -.238E+02 -.262E+04 -.114E+02 0.239E+02 0.262E+04 0.687E-01 -.687E-01 0.847E+00 -.207E-03 0.160E-03 -.114E-02
0.498E+02 -.282E+02 -.257E+04 -.502E+02 0.284E+02 0.257E+04 0.368E+00 -.231E+00 0.118E+01 0.176E-03 -.800E-03 -.136E-02
0.777E+01 0.670E+01 -.264E+04 -.779E+01 -.668E+01 0.264E+04 0.199E-01 -.900E-02 0.934E+00 -.824E-04 0.610E-03 -.133E-02
0.114E+02 0.179E+02 -.264E+04 -.114E+02 -.180E+02 0.264E+04 0.479E-01 0.118E+00 0.929E+00 0.618E-03 0.755E-03 -.168E-02
-.672E+00 0.117E+02 -.262E+04 0.594E+00 -.117E+02 0.262E+04 0.813E-01 0.212E-01 0.952E+00 0.687E-03 -.276E-03 -.152E-02
-.248E+02 0.189E+02 -.263E+04 0.249E+02 -.190E+02 0.263E+04 -.223E-02 0.674E-01 0.888E+00 0.146E-03 0.455E-03 -.130E-02
-.714E+02 0.224E+02 -.252E+04 0.717E+02 -.226E+02 0.252E+04 -.399E+00 0.136E+00 0.773E+00 -.567E-04 -.519E-03 -.124E-02
-.126E+02 -.218E+02 -.263E+04 0.126E+02 0.218E+02 0.263E+04 -.478E-01 -.595E-01 0.925E+00 0.197E-03 0.101E-02 -.112E-02
-.412E+02 -.775E+02 -.247E+04 0.416E+02 0.777E+02 0.247E+04 -.401E+00 -.266E+00 0.586E+00 -.146E-03 -.432E-03 -.899E-03
-.620E+01 -.493E+02 -.262E+04 0.625E+01 0.495E+02 0.262E+04 -.486E-01 -.150E+00 0.915E+00 0.952E-04 0.518E-03 -.888E-03
-.347E+02 -.289E+02 -.261E+04 0.347E+02 0.290E+02 0.261E+04 -.300E-01 -.462E-01 0.938E+00 0.434E-03 -.371E-03 -.982E-03
-.219E+02 0.467E+02 -.258E+03 0.213E+02 -.447E+02 0.258E+03 -.396E+00 0.112E+01 0.661E+00 -.931E-05 -.144E-04 0.136E-04
-.434E+02 -.438E+02 -.245E+03 0.470E+02 0.475E+02 0.238E+03 -.315E+01 -.284E+01 0.631E+01 -.125E-04 -.484E-04 0.356E-04
-.368E+02 0.375E+02 -.310E+03 0.457E+02 -.416E+02 0.313E+03 -.762E+01 0.407E+01 -.251E+01 -.163E-04 -.332E-04 0.579E-05
0.217E+02 -.966E+02 -.326E+03 -.219E+02 0.106E+03 0.328E+03 0.400E+00 -.869E+01 -.225E+01 -.149E-04 -.275E-04 0.280E-04
-.438E+02 -.120E+03 -.168E+04 0.271E+02 0.115E+03 0.171E+04 0.169E+02 0.259E+01 -.256E+02 -.918E-04 -.187E-03 0.134E-03
0.173E+03 -.943E+00 -.181E+04 -.207E+03 -.221E+02 0.179E+04 0.323E+02 0.223E+02 0.175E+02 -.130E-03 -.294E-03 -.107E-03
-.280E+03 0.222E+03 -.159E+04 0.322E+03 -.247E+03 0.158E+04 -.391E+02 0.201E+02 0.153E+02 -.405E-04 -.214E-04 0.342E-03
0.257E+03 -.794E+02 -.164E+04 -.302E+03 0.997E+02 0.164E+04 0.436E+02 -.211E+02 -.454E+00 -.762E-04 -.256E-04 0.479E-03
-.608E+02 0.152E+02 -.175E+04 0.649E+02 -.121E+02 0.177E+04 -.515E+01 0.690E+00 -.114E+02 -.328E-04 -.479E-04 0.583E-03
-----------------------------------------------------------------------------------------------
-.378E+02 -.186E+02 0.186E+01 0.227E-12 0.128E-12 0.246E-10 0.378E+02 0.186E+02 -.169E+01 -.380E-03 -.641E-03 -.161E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00184 6.36669 0.02011 0.003464 -0.002930 -0.004778
9.61839 8.76698 0.01487 0.005997 -0.003581 0.003342
8.23293 6.36740 0.02120 -0.001945 -0.005022 -0.027199
6.84474 8.76756 0.02625 -0.000669 -0.002388 -0.012359
12.38673 3.96495 0.02152 0.005613 -0.001138 -0.009097
11.00415 1.56259 0.03029 -0.001836 -0.000447 -0.003544
9.61838 3.96491 0.02363 -0.000923 -0.003956 -0.016967
2.68949 1.56513 0.02143 0.000008 0.003018 0.006314
15.15964 8.76678 0.02998 0.002882 -0.002008 -0.003375
13.77160 6.36783 0.01675 0.003937 -0.001734 -0.007019
12.38714 8.76602 0.02159 0.002928 -0.001098 0.004032
5.45868 6.36730 0.01665 0.001761 -0.006551 -0.014532
8.23100 1.56206 0.02649 0.000201 0.002613 -0.002454
6.84721 3.96353 0.02031 -0.003214 -0.000633 -0.008368
5.45988 1.56341 0.02665 0.002946 0.000644 -0.005376
4.07314 3.96384 0.01868 0.004687 0.000050 -0.017170
12.38789 7.16179 2.31771 0.002078 -0.001899 0.001709
11.00479 4.75814 2.31790 -0.008014 0.001582 -0.005498
9.61949 7.16454 2.31425 -0.005775 0.001895 -0.006738
13.77333 4.76040 2.30741 0.014540 0.004586 0.012599
11.00432 9.56104 2.32256 -0.004374 -0.003125 0.008629
4.07917 2.36237 2.32312 0.001857 0.004445 -0.011900
8.23588 9.56672 2.31394 -0.002471 -0.010996 0.014485
12.39416 2.35777 2.32188 0.004726 0.008838 0.003492
8.23335 4.75954 2.31154 -0.003472 0.015019 -0.016539
6.84362 7.16180 2.31158 0.006494 0.002579 -0.000490
5.45977 4.75821 2.30612 -0.004600 0.013158 0.016123
15.15973 7.15993 2.31531 0.007066 -0.004388 0.003294
9.61967 2.35560 2.32081 0.001247 0.003257 -0.000996
13.77285 9.56096 2.32627 0.007727 0.001816 -0.002690
6.84635 2.35964 2.32263 -0.006204 -0.004846 -0.008977
16.54735 9.55695 2.33284 0.004444 -0.008492 0.002929
5.46450 3.15460 4.58018 -0.043232 -0.009851 -0.080073
4.06849 5.55320 4.55347 0.018847 0.005661 -0.007638
2.68441 3.15281 4.57528 0.029093 0.009985 0.008371
12.38479 5.55112 4.57049 -0.000343 0.006168 -0.018969
6.84561 0.75598 4.58800 0.005434 0.006418 -0.019400
11.00243 7.95742 4.58242 0.004583 0.006606 -0.021744
4.07402 0.75992 4.58390 0.000948 0.000036 -0.016493
13.77480 7.96348 4.57666 -0.004259 -0.010793 -0.008816
9.62410 5.55416 4.56548 -0.002452 0.001800 -0.032577
8.24302 3.15005 4.56813 -0.018701 0.022816 0.009449
6.84762 5.55877 4.55170 0.001046 -0.022161 0.011837
11.00914 3.14365 4.57801 -0.017505 0.028161 -0.016509
8.23079 7.97526 4.56080 0.009753 -0.017178 -0.017163
1.30168 0.75682 4.58817 0.002510 -0.005257 -0.022553
5.45993 7.95531 4.58711 -0.002299 -0.008411 -0.018539
9.62020 0.75281 4.59095 -0.007608 0.003525 -0.020132
6.84592 3.93957 6.83477 0.035946 0.020531 0.053611
5.45391 1.54166 6.88801 0.018286 0.032439 -0.010738
4.04726 3.94419 6.84666 0.071871 0.024247 0.018324
8.23209 1.54530 6.88513 -0.000969 0.061558 0.065747
5.45732 6.35638 6.84124 0.010887 -0.035144 -0.011382
15.15464 8.75532 6.89226 0.007413 -0.002665 -0.006488
13.75598 6.36061 6.84209 0.002603 0.004378 0.011624
12.38569 8.75509 6.88797 -0.002058 0.005914 -0.011031
2.68035 1.54690 6.88818 0.004789 -0.001467 -0.014690
12.38074 3.95049 6.87997 0.003321 0.005484 -0.018558
11.00087 1.54846 6.89509 0.000315 0.003833 -0.027007
9.63495 3.94959 6.86182 -0.135946 -0.025680 0.136011
9.61841 8.76047 6.88324 -0.000500 -0.003276 -0.021621
8.25145 6.38031 6.81691 -0.067758 -0.030978 -0.054165
6.84760 8.76027 6.88703 -0.004561 -0.010031 -0.024448
11.00395 6.35661 6.88207 0.002546 0.001439 -0.041935
8.32332 3.63350 9.38903 -1.050317 3.164075 0.669074
8.12238 5.37310 8.75358 0.431584 0.888102 -0.425952
5.53588 4.83060 9.54649 1.270111 -0.008104 0.515097
4.70368 6.15661 9.52014 0.201903 0.985012 0.498920
7.72067 4.99372 9.55993 0.241710 -2.005515 -2.638680
4.71692 5.23797 9.27077 -1.556762 -0.737356 -1.024022
8.67321 3.54017 10.85505 3.452993 -5.302614 -3.019629
6.36470 4.74633 11.44171 -1.857290 -0.812802 -0.588501
7.68495 4.21736 11.55552 -1.097035 3.762829 6.350508
-----------------------------------------------------------------------------------
total drift: -0.000392 0.000214 0.008786
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -451.0734967410 eV
energy without entropy= -451.0716187424 energy(sigma->0) = -451.07287074
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.791
2 0.375 0.213 7.202 7.791
3 0.375 0.214 7.202 7.791
4 0.375 0.214 7.202 7.792
5 0.375 0.214 7.202 7.792
6 0.376 0.214 7.202 7.792
7 0.375 0.214 7.202 7.792
8 0.375 0.214 7.202 7.791
9 0.376 0.214 7.202 7.791
10 0.374 0.213 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.375 0.213 7.203 7.791
13 0.375 0.214 7.202 7.791
14 0.375 0.214 7.203 7.791
15 0.375 0.215 7.201 7.791
16 0.375 0.214 7.202 7.791
17 0.365 0.273 7.197 7.835
18 0.366 0.274 7.196 7.836
19 0.365 0.273 7.198 7.836
20 0.365 0.274 7.198 7.837
21 0.365 0.272 7.198 7.835
22 0.366 0.273 7.197 7.836
23 0.365 0.273 7.198 7.836
24 0.366 0.274 7.196 7.835
25 0.366 0.274 7.198 7.837
26 0.365 0.273 7.198 7.837
27 0.366 0.274 7.198 7.837
28 0.365 0.273 7.198 7.836
29 0.365 0.274 7.196 7.835
30 0.365 0.273 7.197 7.835
31 0.366 0.273 7.197 7.836
32 0.365 0.273 7.196 7.834
33 0.366 0.275 7.195 7.835
34 0.366 0.274 7.199 7.839
35 0.366 0.275 7.194 7.835
36 0.365 0.273 7.198 7.837
37 0.365 0.272 7.198 7.835
38 0.364 0.271 7.198 7.834
39 0.365 0.273 7.198 7.835
40 0.365 0.273 7.198 7.836
41 0.366 0.274 7.198 7.838
42 0.366 0.274 7.198 7.837
43 0.366 0.274 7.198 7.839
44 0.366 0.274 7.199 7.839
45 0.366 0.273 7.200 7.840
46 0.365 0.274 7.197 7.837
47 0.366 0.274 7.193 7.833
48 0.365 0.273 7.199 7.837
49 0.369 0.214 7.216 7.799
50 0.375 0.213 7.206 7.794
51 0.366 0.212 7.209 7.787
52 0.375 0.215 7.203 7.793
53 0.365 0.215 7.210 7.789
54 0.375 0.214 7.206 7.794
55 0.376 0.215 7.208 7.800
56 0.376 0.215 7.202 7.793
57 0.375 0.215 7.203 7.793
58 0.376 0.215 7.203 7.794
59 0.375 0.215 7.202 7.792
60 0.376 0.218 7.207 7.800
61 0.376 0.216 7.201 7.794
62 0.381 0.224 7.217 7.822
63 0.375 0.214 7.205 7.793
64 0.375 0.215 7.203 7.794
65 0.714 0.263 0.117 1.094
66 1.193 0.722 0.356 2.271
67 1.189 0.689 0.375 2.253
68 1.205 0.666 0.372 2.243
69 0.153 0.626 0.000 0.779
70 0.146 0.646 0.000 0.792
71 0.156 0.636 0.000 0.792
72 0.156 0.626 0.000 0.782
73 0.521 0.692 0.142 1.356
--------------------------------------------------
tot 29.12 21.18 462.21 512.51
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): 5953.614
User time (sec): 4783.669
System time (sec): 1169.945
Elapsed time (sec): 5960.435
Maximum memory used (kb): 214952.
Average memory used (kb): N/A
Minor page faults: 448272
Major page faults: 8
Voluntary context switches: 3187