./iterations/neb1_max2_image05_iter8_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.27 01:21:09
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 7 2.77 11 2.77 5 2.77 19 2.80 17 2.80
18 2.81
2 0.411 0.913 0.001- 11 2.77 15 2.77 8 2.77 1 2.77 3 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 19 2.79 26 2.80
25 2.80
4 0.161 0.913 0.001- 6 2.77 8 2.77 12 2.77 9 2.77 3 2.77 2 2.77 23 2.79 26 2.80
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 8 2.77 5 2.77 13 2.77 7 2.77 24 2.79 29 2.79
32 2.82
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 2.79
29 2.81
8 0.161 0.163 0.001- 2 2.77 4 2.77 16 2.77 6 2.77 15 2.77 5 2.77 22 2.80 24 2.80
23 2.80
9 0.911 0.913 0.001- 6 2.77 13 2.77 12 2.77 10 2.77 4 2.77 11 2.77 28 2.79 30 2.80
32 2.80
10 0.910 0.663 0.001- 11 2.77 1 2.77 9 2.77 12 2.77 5 2.77 16 2.78 20 2.80 17 2.80
28 2.80
11 0.661 0.913 0.001- 2 2.77 15 2.77 10 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- 4 2.77 9 2.77 3 2.77 16 2.77 10 2.77 14 2.78 27 2.80 26 2.80
28 2.80
13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 31 2.80 29 2.80
30 2.81
14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 3 2.77 16 2.77 12 2.78 27 2.79 25 2.79
31 2.80
15 0.411 0.163 0.001- 11 2.77 2 2.77 13 2.77 8 2.77 14 2.77 16 2.77 22 2.79 31 2.80
21 2.80
16 0.161 0.413 0.001- 8 2.77 15 2.77 12 2.77 5 2.77 14 2.77 10 2.78 20 2.79 27 2.79
22 2.80
17 0.744 0.746 0.080- 36 2.77 19 2.77 40 2.77 21 2.77 30 2.77 38 2.77 20 2.77 28 2.77
18 2.77 1 2.80 10 2.80 11 2.80
18 0.745 0.495 0.080- 36 2.75 41 2.76 20 2.77 25 2.77 29 2.77 24 2.77 17 2.77 19 2.78
44 2.78 7 2.79 5 2.80 1 2.81
19 0.494 0.746 0.080- 45 2.76 21 2.77 17 2.77 38 2.77 23 2.77 41 2.77 25 2.78 26 2.78
18 2.78 3 2.79 1 2.80 2 2.80
20 0.994 0.496 0.079- 34 2.76 18 2.77 36 2.77 28 2.77 17 2.77 27 2.77 22 2.77 24 2.77
35 2.78 5 2.79 16 2.79 10 2.80
21 0.494 0.996 0.080- 39 2.77 19 2.77 23 2.77 30 2.77 17 2.77 31 2.77 22 2.77 37 2.77
38 2.77 11 2.80 15 2.80 2 2.81
22 0.245 0.246 0.080- 33 2.76 35 2.76 23 2.77 27 2.77 21 2.77 31 2.77 24 2.77 20 2.77
39 2.78 15 2.79 8 2.80 16 2.80
23 0.245 0.996 0.080- 45 2.76 24 2.77 22 2.77 21 2.77 39 2.77 19 2.77 32 2.77 26 2.78
46 2.78 4 2.79 2 2.80 8 2.80
24 0.995 0.245 0.080- 35 2.75 23 2.77 44 2.77 29 2.77 22 2.77 20 2.77 18 2.77 32 2.78
46 2.78 6 2.79 8 2.80 5 2.81
25 0.495 0.496 0.080- 43 2.76 41 2.76 18 2.77 31 2.77 26 2.77 42 2.77 27 2.77 19 2.78
29 2.78 7 2.79 14 2.79 3 2.80
26 0.244 0.746 0.080- 43 2.76 45 2.76 32 2.76 28 2.77 27 2.77 25 2.77 19 2.78 23 2.78
47 2.78 4 2.80 12 2.80 3 2.80
27 0.244 0.495 0.079- 34 2.76 43 2.76 22 2.77 28 2.77 31 2.77 26 2.77 20 2.77 25 2.77
33 2.78 14 2.79 16 2.79 12 2.80
28 0.995 0.746 0.080- 34 2.75 32 2.77 40 2.77 26 2.77 27 2.77 20 2.77 17 2.77 30 2.77
47 2.78 9 2.79 12 2.80 10 2.80
29 0.745 0.245 0.080- 42 2.76 44 2.76 30 2.77 24 2.77 18 2.77 31 2.77 32 2.77 25 2.78
48 2.78 6 2.79 13 2.80 7 2.81
30 0.744 0.996 0.080- 40 2.76 37 2.77 21 2.77 29 2.77 31 2.77 17 2.77 48 2.77 28 2.77
32 2.77 9 2.80 11 2.80 13 2.81
31 0.495 0.246 0.080- 33 2.76 42 2.76 30 2.77 21 2.77 22 2.77 27 2.77 25 2.77 29 2.77
37 2.78 13 2.80 15 2.80 14 2.80
32 0.995 0.995 0.081- 46 2.76 26 2.76 48 2.76 28 2.77 29 2.77 30 2.77 23 2.77 24 2.78
47 2.78 9 2.80 4 2.80 6 2.82
33 0.328 0.328 0.157- 31 2.76 22 2.76 39 2.77 37 2.77 43 2.77 51 2.78 34 2.78 27 2.78
49 2.78 42 2.78 35 2.78 50 2.82
34 0.078 0.578 0.157- 28 2.75 20 2.76 27 2.76 47 2.77 36 2.77 35 2.77 43 2.78 33 2.78
40 2.78 51 2.79 55 2.80 53 2.81
35 0.077 0.328 0.157- 24 2.75 51 2.76 44 2.76 22 2.76 46 2.77 39 2.77 36 2.77 34 2.77
20 2.78 33 2.78 58 2.81 57 2.82
36 0.828 0.578 0.157- 18 2.75 41 2.76 17 2.77 35 2.77 55 2.77 20 2.77 34 2.77 44 2.77
38 2.77 40 2.78 58 2.81 64 2.81
37 0.578 0.079 0.158- 30 2.77 40 2.77 33 2.77 42 2.77 21 2.77 48 2.77 38 2.77 39 2.78
31 2.78 50 2.80 52 2.80 56 2.80
38 0.578 0.828 0.158- 19 2.77 17 2.77 45 2.77 21 2.77 40 2.77 41 2.77 37 2.77 36 2.77
39 2.77 61 2.80 56 2.80 64 2.80
39 0.328 0.079 0.158- 45 2.76 33 2.77 21 2.77 23 2.77 35 2.77 46 2.77 38 2.77 37 2.78
22 2.78 50 2.80 57 2.80 61 2.81
40 0.828 0.829 0.158- 30 2.76 48 2.76 37 2.77 28 2.77 17 2.77 38 2.77 47 2.77 55 2.77
34 2.78 36 2.78 56 2.81 54 2.81
41 0.579 0.578 0.157- 18 2.76 36 2.76 25 2.76 42 2.77 62 2.77 38 2.77 19 2.77 44 2.78
43 2.78 45 2.79 64 2.81 60 2.82
42 0.579 0.328 0.157- 29 2.76 44 2.76 31 2.76 48 2.77 41 2.77 37 2.77 25 2.77 49 2.78
33 2.78 43 2.78 60 2.81 52 2.82
43 0.328 0.578 0.157- 25 2.76 26 2.76 47 2.76 27 2.76 33 2.77 34 2.78 41 2.78 42 2.78
45 2.79 62 2.79 49 2.80 53 2.80
44 0.829 0.327 0.158- 42 2.76 35 2.76 46 2.76 29 2.76 48 2.77 24 2.77 36 2.77 41 2.78
18 2.78 58 2.79 60 2.80 59 2.81
45 0.327 0.830 0.157- 46 2.76 23 2.76 26 2.76 39 2.76 19 2.76 38 2.77 47 2.77 62 2.78
43 2.79 41 2.79 61 2.81 63 2.82
46 0.078 0.078 0.158- 32 2.76 45 2.76 44 2.76 48 2.77 35 2.77 39 2.77 47 2.78 24 2.78
23 2.78 57 2.79 63 2.80 59 2.81
47 0.079 0.827 0.158- 43 2.76 34 2.77 45 2.77 40 2.77 48 2.78 53 2.78 46 2.78 32 2.78
28 2.78 26 2.78 63 2.79 54 2.80
48 0.828 0.078 0.158- 32 2.76 40 2.76 46 2.77 44 2.77 42 2.77 37 2.77 30 2.77 47 2.78
29 2.78 59 2.80 52 2.80 54 2.80
49 0.413 0.409 0.236- 66 2.70 52 2.76 50 2.77 60 2.77 42 2.78 33 2.78 53 2.78 43 2.80
51 2.80 62 2.80
50 0.412 0.160 0.237- 61 2.76 56 2.76 49 2.77 51 2.77 52 2.78 57 2.78 39 2.80 37 2.80
33 2.82
51 0.160 0.409 0.235- 57 2.75 35 2.76 58 2.76 50 2.77 33 2.78 53 2.79 55 2.79 34 2.79
49 2.80
52 0.662 0.161 0.237- 49 2.76 54 2.76 59 2.77 56 2.77 50 2.78 60 2.78 48 2.80 37 2.80
42 2.82
53 0.162 0.660 0.236- 47 2.78 49 2.78 54 2.78 55 2.79 63 2.79 51 2.79 62 2.79 43 2.80
34 2.81
54 0.911 0.911 0.237- 52 2.76 56 2.77 59 2.77 55 2.78 63 2.78 53 2.78 47 2.80 48 2.80
40 2.81
55 0.909 0.662 0.235- 64 2.75 56 2.76 36 2.77 58 2.77 40 2.77 54 2.78 53 2.79 51 2.79
34 2.80
56 0.661 0.911 0.237- 55 2.76 50 2.76 52 2.77 61 2.77 54 2.77 64 2.77 38 2.80 37 2.80
40 2.81
57 0.161 0.160 0.237- 51 2.75 63 2.76 59 2.77 61 2.77 58 2.78 50 2.78 46 2.79 39 2.80
35 2.82
58 0.911 0.411 0.237- 60 2.75 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.79 36 2.81
35 2.81
59 0.911 0.161 0.237- 57 2.77 60 2.77 52 2.77 58 2.77 63 2.77 54 2.77 48 2.80 46 2.81
44 2.81
60 0.662 0.411 0.237- 58 2.75 59 2.77 66 2.77 49 2.77 64 2.77 52 2.78 62 2.78 44 2.80
42 2.81 41 2.82
61 0.411 0.912 0.237- 62 2.76 50 2.76 57 2.77 56 2.77 63 2.77 64 2.77 38 2.80 39 2.81
45 2.81
62 0.412 0.663 0.235- 66 2.24 61 2.76 64 2.76 63 2.77 41 2.77 45 2.78 60 2.78 43 2.79
53 2.79 49 2.80
63 0.162 0.912 0.237- 57 2.76 62 2.77 59 2.77 61 2.77 54 2.78 53 2.79 47 2.79 46 2.80
45 2.82
64 0.661 0.661 0.237- 55 2.75 62 2.76 56 2.77 58 2.77 61 2.77 60 2.77 38 2.80 41 2.81
36 2.81
65 0.576 0.362 0.328- 71 1.07 66 1.98
66 0.458 0.551 0.303- 69 1.06 65 1.98 62 2.24 49 2.70 60 2.77
67 0.244 0.506 0.331- 70 0.99 68 1.58
68 0.103 0.649 0.331- 70 0.98 67 1.58
69 0.428 0.563 0.338- 66 1.06
70 0.152 0.558 0.316- 68 0.98 67 0.99
71 0.601 0.349 0.364- 65 1.07
72 0.334 0.466 0.389-
73 0.466 0.472 0.388-
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 : 3092.6659
direct lattice vectors reciprocal lattice vectors
11.086898820 0.000000000 0.000000000 0.090196548 -0.052074996 0.000000000
5.543449010 9.601536250 0.000000000 0.000000000 0.104150000 0.000000000
0.000000000 0.000000000 29.052412360 0.000000000 0.000000000 0.034420550
length of vectors
11.086898820 11.086898813 29.052412360 0.104150000 0.104150000 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660647170 0.663021090 0.000734810
0.410880550 0.913069850 0.000578280
0.410861750 0.663127940 0.000849530
0.160716130 0.913055860 0.001085510
0.910560830 0.412907400 0.000754840
0.910988560 0.162689200 0.001097420
0.660907440 0.412936910 0.000907750
0.160886810 0.162881970 0.000657690
0.910746280 0.913033210 0.001231180
0.910425170 0.663223950 0.000642030
0.660603830 0.913012260 0.000822240
0.160718400 0.663123400 0.000724660
0.660906140 0.162747890 0.000973800
0.411080850 0.412818870 0.000820960
0.410955760 0.162772150 0.000865010
0.160814460 0.412854160 0.000565640
0.744232280 0.745791160 0.079802430
0.744550900 0.495381590 0.079900680
0.494344040 0.746075890 0.079750180
0.994198120 0.495647190 0.079357780
0.494459410 0.995681770 0.079995710
0.244539960 0.245677650 0.079698280
0.244557390 0.996030450 0.079751040
0.994789530 0.245165120 0.079888100
0.494503530 0.495681500 0.079768810
0.244208840 0.745664050 0.079872860
0.244447690 0.495437960 0.079454790
0.994508090 0.745518520 0.079910010
0.744922380 0.245102690 0.080013400
0.744306990 0.995596370 0.080159750
0.494575180 0.245526230 0.079953550
0.994917770 0.994763720 0.080544440
0.328484190 0.327818020 0.157332790
0.077743110 0.577891650 0.156773430
0.077379000 0.327847370 0.157166060
0.827751820 0.577850600 0.157274250
0.578141120 0.078508370 0.157923380
0.577905110 0.828416910 0.157749060
0.327717590 0.078731810 0.157709960
0.827624160 0.829032220 0.157628430
0.578528750 0.578041960 0.157366100
0.579308560 0.327857400 0.157471360
0.327914050 0.578222860 0.157066780
0.828558990 0.327307750 0.157799950
0.327267540 0.829774930 0.157262300
0.077793550 0.078114800 0.157959320
0.078597670 0.827195520 0.158486910
0.828485260 0.077884990 0.158150190
0.413049630 0.409146040 0.235674220
0.411676830 0.160158660 0.236953540
0.160373040 0.408879070 0.235036980
0.661907990 0.160536040 0.237236240
0.161714140 0.659814240 0.236431440
0.910862040 0.911196160 0.237377710
0.909350220 0.661591430 0.235429190
0.661059740 0.911357240 0.237077390
0.161085000 0.160353860 0.236928810
0.910662480 0.410843060 0.236737750
0.911341410 0.160800990 0.237391250
0.662231720 0.410799880 0.237046410
0.411298280 0.911514620 0.236916150
0.411963780 0.662649160 0.235196870
0.161507000 0.911516570 0.237222360
0.661224380 0.661396550 0.236878290
0.576240920 0.361638880 0.328371320
0.457500630 0.551035210 0.302611330
0.244338470 0.506466090 0.331156260
0.102876720 0.649452460 0.330861810
0.427668950 0.563027300 0.337750000
0.151988540 0.558224240 0.315777480
0.600695890 0.349310210 0.364313150
0.333590660 0.465935960 0.389171730
0.465992980 0.472160360 0.387980300
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)
0.030065516 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716667 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716667 0.034716667 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
11.086898820 0.000000000 0.000000000 0.090196548 -0.052074996 0.000000000
5.543449010 9.601536250 0.000000000 0.000000000 0.104150000 0.000000000
0.000000000 0.000000000 29.052412360 0.000000000 0.000000000 0.034420550
length of vectors
11.086898820 11.086898813 29.052412360 0.104150000 0.104150000 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)
0.66064717 0.66302109 0.00073481
0.41088055 0.91306985 0.00057828
0.41086175 0.66312794 0.00084953
0.16071613 0.91305586 0.00108551
0.91056083 0.41290740 0.00075484
0.91098856 0.16268920 0.00109742
0.66090744 0.41293691 0.00090775
0.16088681 0.16288197 0.00065769
0.91074628 0.91303321 0.00123118
0.91042517 0.66322395 0.00064203
0.66060383 0.91301226 0.00082224
0.16071840 0.66312340 0.00072466
0.66090614 0.16274789 0.00097380
0.41108085 0.41281887 0.00082096
0.41095576 0.16277215 0.00086501
0.16081446 0.41285416 0.00056564
0.74423228 0.74579116 0.07980243
0.74455090 0.49538159 0.07990068
0.49434404 0.74607589 0.07975018
0.99419812 0.49564719 0.07935778
0.49445941 0.99568177 0.07999571
0.24453996 0.24567765 0.07969828
0.24455739 0.99603045 0.07975104
0.99478953 0.24516512 0.07988810
0.49450353 0.49568150 0.07976881
0.24420884 0.74566405 0.07987286
0.24444769 0.49543796 0.07945479
0.99450809 0.74551852 0.07991001
0.74492238 0.24510269 0.08001340
0.74430699 0.99559637 0.08015975
0.49457518 0.24552623 0.07995355
0.99491777 0.99476372 0.08054444
0.32848419 0.32781802 0.15733279
0.07774311 0.57789165 0.15677343
0.07737900 0.32784737 0.15716606
0.82775182 0.57785060 0.15727425
0.57814112 0.07850837 0.15792338
0.57790511 0.82841691 0.15774906
0.32771759 0.07873181 0.15770996
0.82762416 0.82903222 0.15762843
0.57852875 0.57804196 0.15736610
0.57930856 0.32785740 0.15747136
0.32791405 0.57822286 0.15706678
0.82855899 0.32730775 0.15779995
0.32726754 0.82977493 0.15726230
0.07779355 0.07811480 0.15795932
0.07859767 0.82719552 0.15848691
0.82848526 0.07788499 0.15815019
0.41304963 0.40914604 0.23567422
0.41167683 0.16015866 0.23695354
0.16037304 0.40887907 0.23503698
0.66190799 0.16053604 0.23723624
0.16171414 0.65981424 0.23643144
0.91086204 0.91119616 0.23737771
0.90935022 0.66159143 0.23542919
0.66105974 0.91135724 0.23707739
0.16108500 0.16035386 0.23692881
0.91066248 0.41084306 0.23673775
0.91134141 0.16080099 0.23739125
0.66223172 0.41079988 0.23704641
0.41129828 0.91151462 0.23691615
0.41196378 0.66264916 0.23519687
0.16150700 0.91151657 0.23722236
0.66122438 0.66139655 0.23687829
0.57624092 0.36163888 0.32837132
0.45750063 0.55103521 0.30261133
0.24433847 0.50646609 0.33115626
0.10287672 0.64945246 0.33086181
0.42766895 0.56302730 0.33775000
0.15198854 0.55822424 0.31577748
0.60069589 0.34931021 0.36431315
0.33359066 0.46593596 0.38917173
0.46599298 0.47216036 0.38798030
position of ions in cartesian coordinates (Angst):
10.99995193 6.36602103 0.02134800
9.61694724 8.76687326 0.01680043
8.23119857 6.36704695 0.02468090
6.84332208 8.76673894 0.03153668
12.38422691 3.96454537 0.02192992
11.00189728 1.56206625 0.03188270
9.61650862 3.96482871 0.02637233
2.68666368 1.56391714 0.01910748
15.15870490 8.76652146 0.03576875
13.77033989 6.36796880 0.01865252
12.38528473 8.76632031 0.02388806
5.45785939 6.36700336 0.02105312
8.22958413 1.56262977 0.02829124
6.84605215 3.96369534 0.02385087
5.45854404 1.56286270 0.02513063
4.07156963 3.96403418 0.01643321
12.38548325 7.16074086 2.31845310
11.00088308 4.75642429 2.32130750
9.61657601 7.16347470 2.31693512
13.77016889 4.75897446 2.30553495
11.00153257 9.56007461 2.32406835
4.07309132 2.35888286 2.31542729
8.23282705 9.56342247 2.31696010
12.38819121 2.35396179 2.32094202
8.23029572 4.75930389 2.31747636
6.84106934 7.15952041 2.32049927
5.45660187 4.75696553 2.30835332
15.15875447 7.15812309 2.32157856
9.61759332 2.35336236 2.32458229
13.77109400 9.55925464 2.32883411
6.84436712 2.35742900 2.32284350
16.54497461 9.55125992 2.34001028
5.45911346 3.14755660 4.57089709
4.06544289 5.54864763 4.55464634
2.67529832 3.14783841 4.56605318
12.38048601 5.54825348 4.56919636
6.84499925 0.75380096 4.58805516
10.99946238 7.95407499 4.58299074
4.06981754 0.75594633 4.58185479
13.77148316 7.95998291 4.57948615
9.61843585 5.55009083 4.57186483
8.24019617 3.14793471 4.57492289
6.84089883 5.55182775 4.56316886
11.00056351 3.14265723 4.58446922
8.22819712 7.96711407 4.56884919
1.29551463 0.75002208 4.58909930
5.45692060 7.94234777 4.60442706
9.61708372 0.74781555 4.59464453
6.84751967 3.92843053 6.84690462
5.45205073 1.53776918 6.88407195
4.04463994 3.92586721 6.82839126
8.22843027 1.54139261 6.89228507
5.45055490 6.33523034 6.86890369
15.14980473 8.74888296 6.89639512
13.74937224 6.35229410 6.83978591
12.38116484 8.75042958 6.88767010
2.67484654 1.53964340 6.88335349
12.37391033 3.94472453 6.87780273
10.99534209 1.54393653 6.89678849
9.61934426 3.94430994 6.88677005
9.61295723 8.75194067 6.88298568
8.24076258 6.36244993 6.83303645
6.84355740 8.75195939 6.89188182
10.99734585 6.35042295 6.88188576
8.39345147 3.47228882 9.53997900
8.12689878 5.29078454 8.79158914
5.51652484 4.86285252 9.62088822
4.74079038 6.23574134 9.61233374
7.86263551 5.40592703 9.81245227
4.77956918 5.35981028 9.17409756
8.59623789 3.35391464 10.58417586
6.28137813 4.47370101 11.30637758
7.78381390 4.53346481 11.27176366
--------------------------------------------------------------------------------------------------------
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 4612 (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 : 9000
total energy-change (2. order) : 0.4222907E+04 (-0.2538513E+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 236,
dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem
Tr[quadrupol] -14344.908256
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007307 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65963445
Ewald energy TEWEN = 353870.31126895
-Hartree energ DENC = -404365.00889296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.68514524
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00174033
eigenvalues EBANDS = 2476.45871179
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4222.90668415 eV
energy without entropy = 4222.90842448 energy(sigma->0) = 4222.90726426
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10992
total energy-change (2. order) :-0.4326812E+04 (-0.3922576E+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 236,
dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem
Tr[quadrupol] -14344.908256
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007307 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65963445
Ewald energy TEWEN = 353870.31126895
-Hartree energ DENC = -404365.00889296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.68514524
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00407141
eigenvalues EBANDS = -1850.35902010
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -103.90523600 eV
energy without entropy = -103.90930741 energy(sigma->0) = -103.90659314
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10272
total energy-change (2. order) :-0.3222915E+03 (-0.3016920E+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 236,
dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem
Tr[quadrupol] -14344.908256
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007307 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65963445
Ewald energy TEWEN = 353870.31126895
-Hartree energ DENC = -404365.00889296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.68514524
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00617626
eigenvalues EBANDS = -2172.65263775
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.19674881 eV
energy without entropy = -426.20292506 energy(sigma->0) = -426.19880756
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10952
total energy-change (2. order) :-0.8532130E+01 (-0.8427948E+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 236,
dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem
Tr[quadrupol] -14344.908256
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007307 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65963445
Ewald energy TEWEN = 353870.31126895
-Hartree energ DENC = -404365.00889296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.68514524
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00904361
eigenvalues EBANDS = -2181.18763531
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.72887902 eV
energy without entropy = -434.73792262 energy(sigma->0) = -434.73189355
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11112
total energy-change (2. order) :-0.2909981E+00 (-0.2900994E+00)
number of electron 674.0000010 magnetization 69.7825622
augmentation part 188.6390731 magnetization 54.6260416
DIPCOR: dipole corrections for dipol
direction 3 min pos 236,
dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem
Tr[quadrupol] -14344.908256
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007307 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98605E+01 rms(broyden)= 0.98600E+01
rms(prec ) = 0.99301E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65963445
Ewald energy TEWEN = 353870.31126895
-Hartree energ DENC = -404365.00889296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.68514524
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00909447
eigenvalues EBANDS = -2181.47868425
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.01987710 eV
energy without entropy = -435.02897156 energy(sigma->0) = -435.02290859
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9689
total energy-change (2. order) : 0.5747830E+02 (-0.1153900E+02)
number of electron 674.0000010 magnetization 66.5902314
augmentation part 198.5807239 magnetization 48.1684325
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.221155 electrons x Angstroem
Tr[quadrupol] -14335.304586
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001431 eV
added-field ion interaction 1.874117 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67997E+01 rms(broyden)= 0.67995E+01
rms(prec ) = 0.70362E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0451
1.0451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.52501336
Ewald energy TEWEN = 353870.31126895
-Hartree energ DENC = -403622.01960865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.93279499
PAW double counting = 51992.45966031 -50283.69249076
entropy T*S EENTRO = 0.00024000
eigenvalues EBANDS = -2787.00908694
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.54157544 eV
energy without entropy = -377.54181544 energy(sigma->0) = -377.54165544
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10241
total energy-change (2. order) :-0.1685897E+03 (-0.1985492E+02)
number of electron 674.0000010 magnetization 64.0640856
augmentation part 192.5893524 magnetization 50.4639632
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -2.896177 electrons x Angstroem
Tr[quadrupol] -14354.959739
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.245391 eV
added-field ion interaction -50.466285 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98119E+01 rms(broyden)= 0.98117E+01
rms(prec ) = 0.11745E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8375
1.3610 0.3140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1302.94065116
Ewald energy TEWEN = 353870.31126895
-Hartree energ DENC = -404384.25386297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.71361788
PAW double counting = 56844.58939166 -55179.73880829
entropy T*S EENTRO = -0.00284882
eigenvalues EBANDS = -2083.64133681
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -546.13129393 eV
energy without entropy = -546.12844511 energy(sigma->0) = -546.13034433
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10258
total energy-change (2. order) : 0.4933329E+02 (-0.9766012E+01)
number of electron 674.0000010 magnetization 62.6236122
augmentation part 198.6420533 magnetization 47.7058069
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 3.038665 electrons x Angstroem
Tr[quadrupol] -14353.316809
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.270131 eV
added-field ion interaction 89.214256 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83756E+01 rms(broyden)= 0.83742E+01
rms(prec ) = 0.10498E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7420
1.5899 0.4378 0.1984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1442.59645209
Ewald energy TEWEN = 353870.31126895
-Hartree energ DENC = -403973.72727628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.41473816
PAW double counting = 59623.97895042 -57991.27355286
entropy T*S EENTRO = 0.00054263
eigenvalues EBANDS = -2555.04976125
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -496.79800483 eV
energy without entropy = -496.79854746 energy(sigma->0) = -496.79818571
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10119
total energy-change (2. order) : 0.9016432E+02 (-0.4196183E+01)
number of electron 674.0000010 magnetization 60.3247705
augmentation part 201.1651204 magnetization 48.9879061
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -1.515064 electrons x Angstroem
Tr[quadrupol] -14341.525802
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.067154 eV
added-field ion interaction -58.043004 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48914E+01 rms(broyden)= 0.48897E+01
rms(prec ) = 0.67828E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7885
1.9440 0.7318 0.3430 0.1352
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1295.54216887
Ewald energy TEWEN = 353870.31126895
-Hartree energ DENC = -403763.11885146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.29419082
PAW double counting = 60749.07797500 -59128.84378184
entropy T*S EENTRO = -0.03766816
eigenvalues EBANDS = -2516.80962472
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.63368922 eV
energy without entropy = -406.59602107 energy(sigma->0) = -406.62113317
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10640
total energy-change (2. order) :-0.2060664E+02 (-0.5566786E+01)
number of electron 674.0000011 magnetization 58.1014446
augmentation part 199.4642975 magnetization 43.3880868
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 1.464024 electrons x Angstroem
Tr[quadrupol] -14358.325255
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.062705 eV
added-field ion interaction 64.823868 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58284E+01 rms(broyden)= 0.58281E+01
rms(prec ) = 0.74244E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7469
2.1807 0.8194 0.3469 0.2709 0.1166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1418.41348970
Ewald energy TEWEN = 353870.31126895
-Hartree energ DENC = -404070.26931663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.77340113
PAW double counting = 61519.87451455 -59903.35696970
entropy T*S EENTRO = -0.01125748
eigenvalues EBANDS = -2347.92609662
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.24033280 eV
energy without entropy = -427.22907531 energy(sigma->0) = -427.23658030
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9639
total energy-change (2. order) : 0.4214945E+02 (-0.1062977E+01)
number of electron 674.0000011 magnetization 57.4538513
augmentation part 200.4037069 magnetization 43.0371861
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.179784 electrons x Angstroem
Tr[quadrupol] -14355.007499
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000946 eV
added-field ion interaction 3.669172 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36515E+01 rms(broyden)= 0.36514E+01
rms(prec ) = 0.42467E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6898
1.9285 0.7699 0.7699 0.2750 0.2750 0.1204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.32055348
Ewald energy TEWEN = 353870.31126895
-Hartree energ DENC = -404086.74382492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.50355523
PAW double counting = 62170.36139251 -60559.59987304
entropy T*S EENTRO = 0.00542104
eigenvalues EBANDS = -2226.20001037
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.09088382 eV
energy without entropy = -385.09630486 energy(sigma->0) = -385.09269083
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10235
total energy-change (2. order) : 0.7183788E+01 (-0.7359599E+00)
number of electron 674.0000011 magnetization 56.4360146
augmentation part 200.9333371 magnetization 40.9331961
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 0.399507 electrons x Angstroem
Tr[quadrupol] -14350.531341
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004669 eV
added-field ion interaction -0.190437 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29737E+01 rms(broyden)= 0.29736E+01
rms(prec ) = 0.38290E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6494
1.8633 0.8181 0.8181 0.3717 0.2778 0.2778 0.1189
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.45722106
Ewald energy TEWEN = 353870.31126895
-Hartree energ DENC = -403981.14348096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.50271690
PAW double counting = 61627.51922375 -60008.85534758
entropy T*S EENTRO = -0.00105287
eigenvalues EBANDS = -2330.64827799
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.90709543 eV
energy without entropy = -377.90604256 energy(sigma->0) = -377.90674447
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10390
total energy-change (2. order) : 0.2657278E+01 (-0.4614529E+00)
number of electron 674.0000010 magnetization 55.0799154
augmentation part 200.9585001 magnetization 38.5760767
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.265147 electrons x Angstroem
Tr[quadrupol] -14348.007312
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002057 eV
added-field ion interaction 1.455814 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19117E+01 rms(broyden)= 0.19116E+01
rms(prec ) = 0.23075E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6360
1.9730 0.8003 0.8003 0.6580 0.2705 0.2705 0.1193 0.1960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.10608400
Ewald energy TEWEN = 353870.31126895
-Hartree energ DENC = -403932.65090609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.62350755
PAW double counting = 61479.82429696 -59857.84154270
entropy T*S EENTRO = -0.00499152
eigenvalues EBANDS = -2379.56816741
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.24981695 eV
energy without entropy = -375.24482543 energy(sigma->0) = -375.24815311
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10376
total energy-change (2. order) :-0.9134536E+00 (-0.2319478E+00)
number of electron 674.0000010 magnetization 53.7885339
augmentation part 200.8043031 magnetization 37.7146646
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.116605 electrons x Angstroem
Tr[quadrupol] -14347.772647
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000398 eV
added-field ion interaction 0.055583 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12442E+01 rms(broyden)= 0.12441E+01
rms(prec ) = 0.13400E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6059
1.9925 0.8369 0.8369 0.4997 0.3738 0.2910 0.2910 0.1192 0.2123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.70751279
Ewald energy TEWEN = 353870.31126895
-Hartree energ DENC = -403933.83588361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.00707788
PAW double counting = 61652.81368339 -60031.86687462
entropy T*S EENTRO = -0.01721626
eigenvalues EBANDS = -2374.23347239
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.16327056 eV
energy without entropy = -376.14605430 energy(sigma->0) = -376.15753180
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10269
total energy-change (2. order) :-0.4306343E+01 (-0.9965485E-01)
number of electron 674.0000010 magnetization 51.3302967
augmentation part 200.7864706 magnetization 34.9191927
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 -0.202580 electrons x Angstroem
Tr[quadrupol] -14348.097234
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001201 eV
added-field ion interaction -0.507859 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11769E+01 rms(broyden)= 0.11768E+01
rms(prec ) = 0.13659E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6629
2.0308 0.9070 0.9070 0.6791 0.6791 0.5645 0.2725 0.2725 0.1192 0.1976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.14326760
Ewald energy TEWEN = 353870.31126895
-Hartree energ DENC = -403944.28674040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.81553153
PAW double counting = 61709.24123609 -60088.82722888
entropy T*S EENTRO = -0.00413806
eigenvalues EBANDS = -2363.81344395
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.46961381 eV
energy without entropy = -380.46547575 energy(sigma->0) = -380.46823446
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11109
total energy-change (2. order) :-0.4697609E+01 (-0.1937399E+00)
number of electron 674.0000010 magnetization 48.3035911
augmentation part 200.5971454 magnetization 32.7287950
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 -0.084927 electrons x Angstroem
Tr[quadrupol] -14349.010846
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000211 eV
added-field ion interaction -0.212908 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11216E+01 rms(broyden)= 0.11216E+01
rms(prec ) = 0.12102E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7053
2.1599 1.1494 1.1494 0.8802 0.6517 0.6517 0.2749 0.2749 0.1192 0.1992
0.2476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.43920854
Ewald energy TEWEN = 353870.31126895
-Hartree energ DENC = -403977.18954970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.85717124
PAW double counting = 61779.68395823 -60159.90228689
entropy T*S EENTRO = 0.00243118
eigenvalues EBANDS = -2332.32005813
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.16722326 eV
energy without entropy = -385.16965444 energy(sigma->0) = -385.16803365
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10975
total energy-change (2. order) :-0.4495136E+01 (-0.1525924E+00)
number of electron 674.0000010 magnetization 46.3579386
augmentation part 200.3979654 magnetization 31.1986870
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.020367 electrons x Angstroem
Tr[quadrupol] -14349.693928
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000012 eV
added-field ion interaction 0.009708 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87305E+00 rms(broyden)= 0.87302E+00
rms(prec ) = 0.93724E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6935
2.1892 1.1498 1.1498 1.0993 0.6077 0.6077 0.4116 0.1192 0.2730 0.2730
0.1964 0.2453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66202330
Ewald energy TEWEN = 353870.31126895
-Hartree energ DENC = -404004.88032633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.84357368
PAW double counting = 61822.24652736 -60202.81539963
entropy T*S EENTRO = 0.00101262
eigenvalues EBANDS = -2305.98167221
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.66235895 eV
energy without entropy = -389.66337157 energy(sigma->0) = -389.66269649
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10371
total energy-change (2. order) :-0.2436714E+01 (-0.6641016E-01)
number of electron 674.0000010 magnetization 43.8527905
augmentation part 200.3295708 magnetization 29.1466407
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.038144 electrons x Angstroem
Tr[quadrupol] -14349.550174
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000043 eV
added-field ion interaction -0.209434 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76638E+00 rms(broyden)= 0.76638E+00
rms(prec ) = 0.85402E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7115
2.0015 2.0015 0.9469 0.9469 0.6668 0.6668 0.5810 0.3570 0.2725 0.2725
0.1192 0.1971 0.2195
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.44285024
Ewald energy TEWEN = 353870.31126895
-Hartree energ DENC = -404006.23919267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.50912162
PAW double counting = 61746.84417375 -60126.53363490
entropy T*S EENTRO = 0.00077881
eigenvalues EBANDS = -2306.38507166
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.09907254 eV
energy without entropy = -392.09985135 energy(sigma->0) = -392.09933215
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11272
total energy-change (2. order) :-0.3569521E+01 (-0.9792860E-01)
number of electron 674.0000010 magnetization 41.5080966
augmentation part 200.2715693 magnetization 27.5673780
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 -0.035636 electrons x Angstroem
Tr[quadrupol] -14349.360043
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000037 eV
added-field ion interaction -0.089338 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64139E+00 rms(broyden)= 0.64138E+00
rms(prec ) = 0.72402E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7213
2.1932 2.1932 0.8931 0.8931 0.7659 0.7659 0.5297 0.5297 0.1192 0.2736
0.2736 0.1970 0.2463 0.2250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.56295219
Ewald energy TEWEN = 353870.31126895
-Hartree energ DENC = -404000.60401935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.28319376
PAW double counting = 61604.66063521 -59982.60553064
entropy T*S EENTRO = -0.00618505
eigenvalues EBANDS = -2315.22154157
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.66859319 eV
energy without entropy = -395.66240814 energy(sigma->0) = -395.66653151
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11392
total energy-change (2. order) :-0.2977390E+01 (-0.7683188E-01)
number of electron 674.0000010 magnetization 40.6872893
augmentation part 200.2427634 magnetization 27.8750322
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.009585 electrons x Angstroem
Tr[quadrupol] -14349.234113
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction -0.309995 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59343E+00 rms(broyden)= 0.59342E+00
rms(prec ) = 0.62705E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6905
2.1833 2.1833 0.9052 0.9052 0.7972 0.7972 0.5341 0.5341 0.2745 0.2745
0.1192 0.2396 0.2396 0.1978 0.1724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.34232916
Ewald energy TEWEN = 353870.31126895
-Hartree energ DENC = -403996.84145571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.32477218
PAW double counting = 61517.99006860 -59894.78212280
entropy T*S EENTRO = -0.01892301
eigenvalues EBANDS = -2320.92255355
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.64598285 eV
energy without entropy = -398.62705984 energy(sigma->0) = -398.63967518
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10384
total energy-change (2. order) :-0.5585750E+00 (-0.1104163E-01)
number of electron 674.0000010 magnetization 39.3012138
augmentation part 200.2359051 magnetization 26.9264707
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.001981 electrons x Angstroem
Tr[quadrupol] -14349.292760
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.093615 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57854E+00 rms(broyden)= 0.57854E+00
rms(prec ) = 0.60502E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6980
2.2125 2.2125 0.9120 0.9120 0.8554 0.8554 0.4650 0.4650 0.4798 0.4798
0.1192 0.2728 0.2728 0.2418 0.1971 0.2153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.55871251
Ewald energy TEWEN = 353870.31126895
-Hartree energ DENC = -403996.19771490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.98195843
PAW double counting = 61511.18990055 -59887.85549730
entropy T*S EENTRO = -0.02147785
eigenvalues EBANDS = -2322.12234152
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.20455783 eV
energy without entropy = -399.18307998 energy(sigma->0) = -399.19739855
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11067
total energy-change (2. order) :-0.9443225E+00 (-0.1849096E-01)
number of electron 674.0000010 magnetization 34.1753426
augmentation part 200.2279732 magnetization 22.4135716
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.000536 electrons x Angstroem
Tr[quadrupol] -14349.378755
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.028551 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57030E+00 rms(broyden)= 0.57029E+00
rms(prec ) = 0.60195E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7839
2.5587 2.5587 1.3412 1.3412 0.7744 0.7744 0.7215 0.6228 0.6228 0.4300
0.1192 0.2736 0.2736 0.2691 0.2402 0.1969 0.2076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.68087803
Ewald energy TEWEN = 353870.31126895
-Hartree energ DENC = -403996.34761432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.36344430
PAW double counting = 61498.68491874 -59875.20352360
entropy T*S EENTRO = -0.02238457
eigenvalues EBANDS = -2322.56650119
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.14888033 eV
energy without entropy = -400.12649577 energy(sigma->0) = -400.14141881
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13815
total energy-change (2. order) :-0.3498303E+01 (-0.1529461E+00)
number of electron 674.0000010 magnetization 27.5508047
augmentation part 200.1729094 magnetization 17.5922458
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.014232 electrons x Angstroem
Tr[quadrupol] -14349.566443
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000006 eV
added-field ion interaction 0.715113 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58234E+00 rms(broyden)= 0.58233E+00
rms(prec ) = 0.64315E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8950
4.8318 2.2699 1.4972 1.4972 0.7995 0.7995 0.8395 0.6016 0.6016 0.4945
0.1192 0.2736 0.2736 0.3243 0.2610 0.2243 0.1972 0.2057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.36743431
Ewald energy TEWEN = 353870.31126895
-Hartree energ DENC = -403995.59437695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.99037688
PAW double counting = 61414.91325701 -59790.54663590
entropy T*S EENTRO = -0.00774562
eigenvalues EBANDS = -2326.03139515
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.64718316 eV
energy without entropy = -403.63943754 energy(sigma->0) = -403.64460129
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14293
total energy-change (2. order) :-0.3659622E+01 (-0.1881906E+00)
number of electron 674.0000010 magnetization 22.6564379
augmentation part 200.0143484 magnetization 14.9636022
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.032949 electrons x Angstroem
Tr[quadrupol] -14349.821139
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000032 eV
added-field ion interaction 1.360598 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59679E+00 rms(broyden)= 0.59678E+00
rms(prec ) = 0.66752E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9845
6.8734 2.2471 1.5911 1.5911 0.8159 0.8159 0.8323 0.5815 0.5815 0.5438
0.4128 0.1192 0.2736 0.2736 0.2999 0.2447 0.2125 0.1977 0.1977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.01289353
Ewald energy TEWEN = 353870.31126895
-Hartree energ DENC = -403992.36777275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.33362197
PAW double counting = 61302.92640168 -59677.40705342
entropy T*S EENTRO = -0.01663437
eigenvalues EBANDS = -2332.05016388
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.30680497 eV
energy without entropy = -407.29017060 energy(sigma->0) = -407.30126018
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13468
total energy-change (2. order) :-0.1928070E+01 (-0.8975532E-01)
number of electron 674.0000010 magnetization 19.3990145
augmentation part 199.9257344 magnetization 13.8529817
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.040702 electrons x Angstroem
Tr[quadrupol] -14350.050341
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000048 eV
added-field ion interaction 1.437877 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57435E+00 rms(broyden)= 0.57434E+00
rms(prec ) = 0.61488E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9977
7.7571 2.2698 1.6498 1.6498 0.8264 0.8264 0.7799 0.5567 0.5567 0.5146
0.5146 0.2736 0.2736 0.3262 0.1192 0.2563 0.2257 0.1977 0.2037 0.1758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.09015562
Ewald energy TEWEN = 353870.31126895
-Hartree energ DENC = -403984.17951528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.70899768
PAW double counting = 61246.66128568 -59620.81124462
entropy T*S EENTRO = -0.02871834
eigenvalues EBANDS = -2340.93773796
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.23487496 eV
energy without entropy = -409.20615662 energy(sigma->0) = -409.22530218
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11835
total energy-change (2. order) :-0.1080012E+01 (-0.2882027E-01)
number of electron 674.0000010 magnetization 18.0255776
augmentation part 199.9092526 magnetization 14.0291294
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.023372 electrons x Angstroem
Tr[quadrupol] -14349.893667
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000016 eV
added-field ion interaction 0.616467 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55778E+00 rms(broyden)= 0.55777E+00
rms(prec ) = 0.59362E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9621
7.8937 2.2742 1.6670 1.6670 0.8286 0.8286 0.7715 0.5602 0.5602 0.4865
0.4865 0.3247 0.2737 0.2737 0.1192 0.2533 0.2187 0.1973 0.1973 0.1616
0.1616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.26877843
Ewald energy TEWEN = 353870.31126895
-Hartree energ DENC = -403972.20937424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.65530561
PAW double counting = 61210.39042549 -59584.53897907
entropy T*S EENTRO = -0.02811094
eigenvalues EBANDS = -2352.11483499
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.31488744 eV
energy without entropy = -410.28677650 energy(sigma->0) = -410.30551713
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10477
total energy-change (2. order) :-0.6017152E+00 (-0.4359425E-02)
number of electron 674.0000010 magnetization 15.5788096
augmentation part 199.9100388 magnetization 12.2254979
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.009256 electrons x Angstroem
Tr[quadrupol] -14349.794981
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction 0.216517 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56309E+00 rms(broyden)= 0.56309E+00
rms(prec ) = 0.60440E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9917
8.4101 2.2742 1.7237 1.7237 0.8328 0.8328 0.7967 0.5966 0.5966 0.5149
0.5149 0.5176 0.4345 0.1192 0.2736 0.2736 0.3178 0.2530 0.2280 0.1973
0.2060 0.1791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.86884119
Ewald energy TEWEN = 353870.31126895
-Hartree energ DENC = -403966.48936233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.02287781
PAW double counting = 61199.72001950 -59573.97648289
entropy T*S EENTRO = -0.02428136
eigenvalues EBANDS = -2357.30011686
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.91660268 eV
energy without entropy = -410.89232131 energy(sigma->0) = -410.90850889
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11358
total energy-change (2. order) :-0.3359466E+00 (-0.7796851E-02)
number of electron 674.0000010 magnetization 11.7242863
augmentation part 199.9182258 magnetization 9.3762159
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.000786 electrons x Angstroem
Tr[quadrupol] -14349.742451
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.016051 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54398E+00 rms(broyden)= 0.54398E+00
rms(prec ) = 0.57635E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0589
9.5244 2.2181 1.8621 1.8621 0.9042 0.9042 0.8287 0.8287 0.8326 0.6006
0.6006 0.5187 0.5187 0.1192 0.2736 0.2736 0.3400 0.2824 0.2500 0.2292
0.1972 0.2067 0.1796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.63627570
Ewald energy TEWEN = 353870.31126895
-Hartree energ DENC = -403958.35739731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.60009424
PAW double counting = 61187.94252516 -59562.45846599
entropy T*S EENTRO = -0.01197936
eigenvalues EBANDS = -2364.86550396
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.25254926 eV
energy without entropy = -411.24056990 energy(sigma->0) = -411.24855614
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12233
total energy-change (2. order) :-0.5837695E+00 (-0.1377629E-01)
number of electron 674.0000010 magnetization 6.2462869
augmentation part 199.9492214 magnetization 4.7574219
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.005900 electrons x Angstroem
Tr[quadrupol] -14349.753019
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.085202 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47112E+00 rms(broyden)= 0.47112E+00
rms(prec ) = 0.49712E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1717
11.9392 2.3175 2.3175 2.0222 0.9922 0.9922 0.8258 0.8258 0.8749 0.5943
0.5943 0.6100 0.6100 0.3707 0.2736 0.2736 0.1192 0.3067 0.2506 0.2315
0.2085 0.1965 0.1955 0.1796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.56712371
Ewald energy TEWEN = 353870.31126895
-Hartree energ DENC = -403945.65212689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.87331637
PAW double counting = 61188.74098261 -59563.91434488
entropy T*S EENTRO = 0.01045279
eigenvalues EBANDS = -2376.72362478
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.83631881 eV
energy without entropy = -411.84677160 energy(sigma->0) = -411.83980307
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12678
total energy-change (2. order) :-0.4564903E+00 (-0.1656238E-01)
number of electron 674.0000010 magnetization 5.4510804
augmentation part 200.0404201 magnetization 4.8185821
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.012852 electrons x Angstroem
Tr[quadrupol] -14349.520152
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction -0.147254 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35241E+00 rms(broyden)= 0.35240E+00
rms(prec ) = 0.37080E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2181
13.6789 2.4152 2.4152 1.9279 0.9364 0.9364 0.8123 0.8123 0.8353 0.8353
0.7267 0.5617 0.5617 0.4457 0.3509 0.2736 0.2736 0.1192 0.2950 0.2519
0.2283 0.1972 0.2062 0.1805 0.1744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.50506856
Ewald energy TEWEN = 353870.31126895
-Hartree energ DENC = -403920.57248419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.03520950
PAW double counting = 61237.38913884 -59614.31882606
entropy T*S EENTRO = 0.00251282
eigenvalues EBANDS = -2399.59533087
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.29280914 eV
energy without entropy = -412.29532196 energy(sigma->0) = -412.29364675
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10902
total energy-change (2. order) :-0.7491475E+00 (-0.5505201E-02)
number of electron 674.0000010 magnetization 4.8152688
augmentation part 200.0753633 magnetization 4.2607848
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.005595 electrons x Angstroem
Tr[quadrupol] -14349.180138
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.097490 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26321E+00 rms(broyden)= 0.26321E+00
rms(prec ) = 0.27386E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3074
16.2983 2.3558 2.3558 1.9039 1.0351 1.0351 1.0716 1.0716 0.7989 0.7989
0.6638 0.5928 0.5928 0.5335 0.3829 0.1192 0.2736 0.2736 0.3213 0.2838
0.2506 0.2288 0.1972 0.2064 0.1799 0.1681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.55483666
Ewald energy TEWEN = 353870.31126895
-Hartree energ DENC = -403906.43126317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.10092437
PAW double counting = 61269.68946257 -59647.39660551
entropy T*S EENTRO = 0.00198163
eigenvalues EBANDS = -2412.82319545
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.04195664 eV
energy without entropy = -413.04393827 energy(sigma->0) = -413.04261719
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11073
total energy-change (2. order) :-0.1007246E+01 (-0.6637994E-02)
number of electron 674.0000010 magnetization 4.5234026
augmentation part 200.1372694 magnetization 3.9628810
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.027939 electrons x Angstroem
Tr[quadrupol] -14348.717207
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000023 eV
added-field ion interaction 1.487169 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21990E+00 rms(broyden)= 0.21990E+00
rms(prec ) = 0.23500E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3961
18.9244 2.2389 2.2389 1.9114 1.3482 1.3482 1.1618 1.1618 0.8009 0.8009
0.6041 0.6041 0.6051 0.6051 0.5129 0.1192 0.3629 0.2736 0.2736 0.3108
0.2600 0.2501 0.2284 0.1972 0.2064 0.1798 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.13947320
Ewald energy TEWEN = 353870.31126895
-Hartree energ DENC = -403882.15055056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.90071088
PAW double counting = 61277.33552270 -59655.49574598
entropy T*S EENTRO = 0.00332907
eigenvalues EBANDS = -2438.04384470
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.04920312 eV
energy without entropy = -414.05253219 energy(sigma->0) = -414.05031281
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11008
total energy-change (2. order) :-0.7627189E+00 (-0.5927152E-02)
number of electron 674.0000010 magnetization 4.5243628
augmentation part 200.1723895 magnetization 3.9134503
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.039646 electrons x Angstroem
Tr[quadrupol] -14348.095612
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000046 eV
added-field ion interaction 1.282292 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18121E+00 rms(broyden)= 0.18121E+00
rms(prec ) = 0.19549E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4241
20.2274 2.3036 2.3036 1.8613 1.6006 1.6006 1.0854 1.0854 0.8080 0.8080
0.6052 0.6052 0.6277 0.6277 0.5880 0.3743 0.1192 0.2736 0.2736 0.3277
0.2889 0.2587 0.2405 0.2296 0.1972 0.2065 0.1798 0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.93457314
Ewald energy TEWEN = 353870.31126895
-Hartree energ DENC = -403860.19582918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.99706554
PAW double counting = 61289.29722554 -59667.73985074
entropy T*S EENTRO = 0.00429267
eigenvalues EBANDS = -2459.37130127
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.81192204 eV
energy without entropy = -414.81621472 energy(sigma->0) = -414.81335293
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10407
total energy-change (2. order) :-0.4089738E+00 (-0.2350855E-02)
number of electron 674.0000010 magnetization 4.1107154
augmentation part 200.1764017 magnetization 3.4862023
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.051652 electrons x Angstroem
Tr[quadrupol] -14347.623102
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000078 eV
added-field ion interaction 0.900040 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17089E+00 rms(broyden)= 0.17089E+00
rms(prec ) = 0.18224E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4189
20.9875 2.3571 2.3571 1.7437 1.7017 1.7017 1.0472 1.0472 0.8187 0.8187
0.6039 0.6039 0.6477 0.6477 0.5950 0.4306 0.3668 0.2736 0.2736 0.1192
0.3040 0.2672 0.2473 0.2295 0.1972 0.2078 0.2049 0.1798 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.55228869
Ewald energy TEWEN = 353870.31126895
-Hartree energ DENC = -403847.60900197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.55360896
PAW double counting = 61302.13023796 -59680.68263543
entropy T*S EENTRO = 0.00586983
eigenvalues EBANDS = -2471.43316613
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.22089584 eV
energy without entropy = -415.22676568 energy(sigma->0) = -415.22285245
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10168
total energy-change (2. order) :-0.1205676E+00 (-0.8409019E-03)
number of electron 674.0000010 magnetization 3.1663247
augmentation part 200.1836031 magnetization 2.6025933
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.055720 electrons x Angstroem
Tr[quadrupol] -14347.315516
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000091 eV
added-field ion interaction 0.305936 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13956E+00 rms(broyden)= 0.13956E+00
rms(prec ) = 0.14836E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4306
21.9756 2.3953 2.3953 1.8525 1.8525 1.5246 1.0237 1.0237 0.8345 0.8345
0.7888 0.7888 0.5889 0.5889 0.5685 0.5685 0.3769 0.2736 0.2736 0.1192
0.3163 0.2967 0.2543 0.2479 0.2284 0.2064 0.1972 0.1670 0.1798 0.1774
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.95817218
Ewald energy TEWEN = 353870.31126895
-Hartree energ DENC = -403839.51902319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.39794663
PAW double counting = 61306.97062780 -59685.60417552
entropy T*S EENTRO = 0.00427259
eigenvalues EBANDS = -2478.81118619
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.34146343 eV
energy without entropy = -415.34573602 energy(sigma->0) = -415.34288763
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10618
total energy-change (2. order) :-0.1388733E+00 (-0.8619446E-03)
number of electron 674.0000010 magnetization 1.9272341
augmentation part 200.1964365 magnetization 1.5367503
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.092611 electrons x Angstroem
Tr[quadrupol] -14347.112733
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000251 eV
added-field ion interaction 3.824303 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12185E+00 rms(broyden)= 0.12185E+00
rms(prec ) = 0.13868E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4244
22.5241 2.5124 2.5124 1.7489 1.7489 1.5698 1.0381 1.0381 0.9032 0.9032
0.8189 0.8189 0.5885 0.5885 0.5740 0.5740 0.4173 0.1192 0.2736 0.2736
0.3617 0.3218 0.2821 0.2553 0.2428 0.2292 0.1972 0.2065 0.1798 0.1665
0.1694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.47637930
Ewald energy TEWEN = 353870.31126895
-Hartree energ DENC = -403826.25410660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.20610444
PAW double counting = 61309.38151951 -59688.10848728
entropy T*S EENTRO = 0.00119192
eigenvalues EBANDS = -2495.44484028
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.48033672 eV
energy without entropy = -415.48152864 energy(sigma->0) = -415.48073402
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11191
total energy-change (2. order) :-0.5063657E-01 (-0.1157986E-02)
number of electron 674.0000010 magnetization 0.9370351
augmentation part 200.2125452 magnetization 0.7838943
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.118090 electrons x Angstroem
Tr[quadrupol] -14346.629393
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000408 eV
added-field ion interaction 6.638124 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89915E-01 rms(broyden)= 0.89914E-01
rms(prec ) = 0.10151E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4286
22.9502 2.6444 2.6444 1.7731 1.6642 1.6642 1.0659 1.0659 0.9753 0.9753
0.8048 0.8048 0.5998 0.5998 0.6182 0.6182 0.6206 0.3867 0.1192 0.2736
0.2736 0.3434 0.3061 0.2792 0.2519 0.2427 0.2287 0.2064 0.1972 0.1798
0.1669 0.1700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.29004285
Ewald energy TEWEN = 353870.31126895
-Hartree energ DENC = -403808.26773513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.09539757
PAW double counting = 61307.64827311 -59686.40394695
entropy T*S EENTRO = -0.00119457
eigenvalues EBANDS = -2516.15371243
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.53097329 eV
energy without entropy = -415.52977872 energy(sigma->0) = -415.53057510
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11411
total energy-change (2. order) :-0.1429808E+00 (-0.1129989E-02)
number of electron 674.0000010 magnetization 0.6406383
augmentation part 200.2187659 magnetization 0.6725426
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.123285 electrons x Angstroem
Tr[quadrupol] -14345.998974
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000445 eV
added-field ion interaction 7.297965 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67345E-01 rms(broyden)= 0.67342E-01
rms(prec ) = 0.73061E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4176
23.1922 2.7567 2.7567 1.7275 1.7275 1.6043 1.0816 1.0816 1.0161 1.0161
0.8067 0.8067 0.6035 0.6035 0.6435 0.6435 0.6531 0.4575 0.1192 0.2736
0.2736 0.3678 0.3369 0.3138 0.2752 0.2525 0.2420 0.2290 0.2065 0.1972
0.1798 0.1668 0.1696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.94984716
Ewald energy TEWEN = 353870.31126895
-Hartree energ DENC = -403789.80450763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.93341949
PAW double counting = 61305.12999356 -59683.76465172
entropy T*S EENTRO = -0.00113896
eigenvalues EBANDS = -2535.37881821
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.67395406 eV
energy without entropy = -415.67281510 energy(sigma->0) = -415.67357440
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10484
total energy-change (2. order) :-0.1186341E+00 (-0.2631068E-03)
number of electron 674.0000010 magnetization 0.4888671
augmentation part 200.2189165 magnetization 0.5710219
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.129739 electrons x Angstroem
Tr[quadrupol] -14345.767738
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000492 eV
added-field ion interaction 7.680049 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61985E-01 rms(broyden)= 0.61984E-01
rms(prec ) = 0.65032E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4200
23.4173 2.9257 2.9257 1.8386 1.8386 1.0855 1.0855 1.2318 1.1316 1.1316
0.8218 0.8218 0.8536 0.8536 0.5943 0.5943 0.6392 0.5530 0.1192 0.3829
0.3656 0.2736 0.2736 0.3155 0.2933 0.2703 0.2518 0.2408 0.2288 0.1972
0.2064 0.1798 0.1668 0.1697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.33188376
Ewald energy TEWEN = 353870.31126895
-Hartree energ DENC = -403782.93538963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.80637913
PAW double counting = 61308.15238477 -59686.74933005
entropy T*S EENTRO = -0.00066052
eigenvalues EBANDS = -2542.65975785
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.79258812 eV
energy without entropy = -415.79192760 energy(sigma->0) = -415.79236795
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11068
total energy-change (2. order) :-0.5040539E-01 (-0.3554709E-03)
number of electron 674.0000010 magnetization 0.2124303
augmentation part 200.2178878 magnetization 0.3059388
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.138320 electrons x Angstroem
Tr[quadrupol] -14345.465881
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000560 eV
added-field ion interaction 8.187993 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75149E-01 rms(broyden)= 0.75148E-01
rms(prec ) = 0.80924E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4496
23.7972 4.1533 2.5060 2.0531 2.0531 1.5265 1.5265 1.0802 1.0802 0.9741
0.9741 0.8163 0.8163 0.7533 0.5950 0.5950 0.6117 0.6117 0.4347 0.3748
0.1192 0.2736 0.2736 0.3289 0.3088 0.2757 0.2524 0.2418 0.2289 0.2064
0.1972 0.1668 0.1696 0.1798 0.1787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.83976027
Ewald energy TEWEN = 353870.31126895
-Hartree energ DENC = -403774.31717552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.75628860
PAW double counting = 61312.46819048 -59691.02347927
entropy T*S EENTRO = -0.00050903
eigenvalues EBANDS = -2551.82797130
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.84299351 eV
energy without entropy = -415.84248448 energy(sigma->0) = -415.84282383
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12397
total energy-change (2. order) :-0.2254569E-01 (-0.1069434E-02)
number of electron 674.0000010 magnetization -0.0853918
augmentation part 200.2159942 magnetization 0.0177200
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.145438 electrons x Angstroem
Tr[quadrupol] -14344.766211
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000619 eV
added-field ion interaction 7.741497 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51543E-01 rms(broyden)= 0.51541E-01
rms(prec ) = 0.53823E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4567
24.0867 4.8118 2.0910 2.0910 2.0803 2.0803 1.4087 1.0853 1.0853 1.0505
1.0505 0.8133 0.8133 0.7050 0.6631 0.6631 0.5959 0.5959 0.5404 0.3886
0.3679 0.1192 0.2736 0.2736 0.3161 0.3059 0.2746 0.2521 0.2416 0.2289
0.2064 0.1972 0.1798 0.1668 0.1698 0.1688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.39320490
Ewald energy TEWEN = 353870.31126895
-Hartree energ DENC = -403756.07002449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73901761
PAW double counting = 61314.83457294 -59693.24693601
entropy T*S EENTRO = -0.00006364
eigenvalues EBANDS = -2569.77721277
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.86553920 eV
energy without entropy = -415.86547556 energy(sigma->0) = -415.86551799
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11795
total energy-change (2. order) :-0.7088143E-01 (-0.5860093E-03)
number of electron 674.0000010 magnetization -0.3127368
augmentation part 200.2184828 magnetization -0.1775704
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.140124 electrons x Angstroem
Tr[quadrupol] -14344.367417
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000574 eV
added-field ion interaction 7.040565 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53604E-01 rms(broyden)= 0.53602E-01
rms(prec ) = 0.62993E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4540
24.2036 5.1004 2.1986 2.1986 2.1338 2.1338 1.0897 1.0897 1.1931 1.1931
1.2119 0.8141 0.8141 0.7496 0.7496 0.5945 0.5945 0.6379 0.5843 0.4203
0.1192 0.2736 0.2736 0.3713 0.3534 0.3143 0.3031 0.2735 0.2521 0.2416
0.2289 0.2064 0.1972 0.1798 0.1668 0.1697 0.1686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.69231781
Ewald energy TEWEN = 353870.31126895
-Hartree energ DENC = -403745.66270432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.66891109
PAW double counting = 61307.09843246 -59685.38283678
entropy T*S EENTRO = -0.00003369
eigenvalues EBANDS = -2579.61240947
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.93642063 eV
energy without entropy = -415.93638695 energy(sigma->0) = -415.93640940
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11483
total energy-change (2. order) :-0.6235471E-01 (-0.4398190E-03)
number of electron 674.0000010 magnetization -0.1850725
augmentation part 200.2185152 magnetization -0.0315311
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.131990 electrons x Angstroem
Tr[quadrupol] -14344.181118
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000510 eV
added-field ion interaction 6.238028 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47711E-01 rms(broyden)= 0.47710E-01
rms(prec ) = 0.54143E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4584
24.0367 5.8618 2.2262 2.2262 2.1124 2.1124 1.3512 1.3512 1.0901 1.0901
1.2132 0.8163 0.8163 0.8299 0.8299 0.5935 0.5935 0.6117 0.6117 0.5714
0.4240 0.3777 0.2736 0.2736 0.1192 0.3302 0.3096 0.2837 0.2712 0.2519
0.2417 0.2289 0.2064 0.1972 0.1798 0.1668 0.1697 0.1683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.88984561
Ewald energy TEWEN = 353870.31126895
-Hartree energ DENC = -403740.83119891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.59504541
PAW double counting = 61300.86946949 -59679.09352554
entropy T*S EENTRO = 0.00019935
eigenvalues EBANDS = -2583.69051301
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.99877535 eV
energy without entropy = -415.99897469 energy(sigma->0) = -415.99884179
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11779
total energy-change (2. order) :-0.7860078E-01 (-0.4195665E-03)
number of electron 674.0000010 magnetization -0.0318073
augmentation part 200.2106814 magnetization 0.0715680
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.118470 electrons x Angstroem
Tr[quadrupol] -14344.070925
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000411 eV
added-field ion interaction 4.892126 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35148E-01 rms(broyden)= 0.35148E-01
rms(prec ) = 0.38449E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4828
23.8536 7.3081 2.6128 2.1263 2.1263 1.9056 1.9056 1.0900 1.0900 1.2479
1.2479 0.8166 0.8166 0.8821 0.8821 0.5946 0.5946 0.6259 0.6259 0.6050
0.4895 0.1192 0.3812 0.2736 0.2736 0.3608 0.3205 0.3048 0.2762 0.2623
0.2520 0.2416 0.2289 0.2064 0.1972 0.1798 0.1668 0.1697 0.1683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.54404249
Ewald energy TEWEN = 353870.31126895
-Hartree energ DENC = -403739.73827736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.52479410
PAW double counting = 61302.89036913 -59681.10044122
entropy T*S EENTRO = 0.00018058
eigenvalues EBANDS = -2583.45994611
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.07737613 eV
energy without entropy = -416.07755671 energy(sigma->0) = -416.07743632
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12113
total energy-change (2. order) :-0.9941708E-01 (-0.4941878E-03)
number of electron 674.0000010 magnetization -0.0817475
augmentation part 200.2042262 magnetization -0.0303962
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.099622 electrons x Angstroem
Tr[quadrupol] -14343.985405
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000290 eV
added-field ion interaction 3.816584 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30412E-01 rms(broyden)= 0.30411E-01
rms(prec ) = 0.36727E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5111
23.9672 8.5613 2.5114 2.5114 2.4664 1.9094 1.9094 1.2824 1.2824 1.0888
1.0888 0.8156 0.8156 0.8733 0.8733 0.5946 0.5946 0.6694 0.6694 0.6419
0.5586 0.4125 0.1192 0.3755 0.2736 0.2736 0.3485 0.3131 0.3040 0.2743
0.2532 0.2512 0.2416 0.2289 0.2064 0.1972 0.1798 0.1668 0.1697 0.1683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.46862119
Ewald energy TEWEN = 353870.31126895
-Hartree energ DENC = -403738.80361163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.43014426
PAW double counting = 61306.79148477 -59685.03767150
entropy T*S EENTRO = -0.00009928
eigenvalues EBANDS = -2583.28756327
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.17679321 eV
energy without entropy = -416.17669393 energy(sigma->0) = -416.17676012
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11523
total energy-change (2. order) :-0.7230256E-01 (-0.2934707E-03)
number of electron 674.0000010 magnetization -0.1048541
augmentation part 200.2064153 magnetization -0.0557199
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.084253 electrons x Angstroem
Tr[quadrupol] -14343.963561
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000208 eV
added-field ion interaction 3.227772 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24944E-01 rms(broyden)= 0.24943E-01
rms(prec ) = 0.31461E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5165
23.9363 9.2334 2.6971 2.6971 2.4833 1.9666 1.9666 1.3180 1.3180 1.0874
1.0874 0.8153 0.8153 0.8628 0.8628 0.7169 0.6796 0.6796 0.5941 0.5941
0.5678 0.5025 0.3825 0.3825 0.1192 0.2736 0.2736 0.3255 0.3109 0.2943
0.2745 0.1972 0.2064 0.2289 0.2415 0.2519 0.2492 0.1798 0.1668 0.1697
0.1683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.87989154
Ewald energy TEWEN = 353870.31126895
-Hartree energ DENC = -403738.17032781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.34465553
PAW double counting = 61305.87941312 -59684.18137530
entropy T*S EENTRO = -0.00017119
eigenvalues EBANDS = -2583.26308392
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.24909577 eV
energy without entropy = -416.24892458 energy(sigma->0) = -416.24903870
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11241
total energy-change (2. order) :-0.4230382E-01 (-0.1477361E-03)
number of electron 674.0000010 magnetization 0.0102827
augmentation part 200.2087574 magnetization 0.0560703
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.071782 electrons x Angstroem
Tr[quadrupol] -14344.003133
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000151 eV
added-field ion interaction 2.535853 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14120E-01 rms(broyden)= 0.14119E-01
rms(prec ) = 0.15738E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5188
23.6202 9.9899 2.7033 2.7033 2.4951 2.0593 2.0593 1.4106 1.4106 1.0878
1.0878 0.8155 0.8155 0.9033 0.9033 0.7645 0.7645 0.7199 0.5945 0.5945
0.6021 0.6021 0.4204 0.1192 0.3876 0.2736 0.2736 0.3572 0.3248 0.3070
0.2878 0.2732 0.1972 0.2064 0.2289 0.2525 0.2416 0.2470 0.1798 0.1668
0.1697 0.1683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.18802978
Ewald energy TEWEN = 353870.31126895
-Hartree energ DENC = -403739.24664222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.29141255
PAW double counting = 61304.01257268 -59682.35939459
entropy T*S EENTRO = -0.00023379
eigenvalues EBANDS = -2581.43904626
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.29139959 eV
energy without entropy = -416.29116580 energy(sigma->0) = -416.29132166
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11120
total energy-change (2. order) :-0.3475551E-01 (-0.8261367E-04)
number of electron 674.0000010 magnetization 0.0008854
augmentation part 200.2059321 magnetization 0.0156729
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.061370 electrons x Angstroem
Tr[quadrupol] -14344.038179
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000110 eV
added-field ion interaction 1.984897 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89429E-02 rms(broyden)= 0.89422E-02
rms(prec ) = 0.93439E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5280
23.6271 10.7886 3.0583 3.0583 2.0975 2.0975 1.6690 1.6194 1.6194 1.0879
1.0879 0.9810 0.9810 0.8154 0.8154 0.8503 0.8503 0.5945 0.5945 0.6449
0.6449 0.6053 0.4664 0.4171 0.1192 0.3793 0.2736 0.2736 0.3523 0.3107
0.3107 0.2828 0.2733 0.1972 0.2064 0.2289 0.2520 0.2415 0.2468 0.1798
0.1668 0.1697 0.1683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.63711386
Ewald energy TEWEN = 353870.31126895
-Hartree energ DENC = -403740.90837356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.26525337
PAW double counting = 61302.68374737 -59681.02479462
entropy T*S EENTRO = -0.00037448
eigenvalues EBANDS = -2579.24062931
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.32615510 eV
energy without entropy = -416.32578063 energy(sigma->0) = -416.32603028
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10440
total energy-change (2. order) :-0.2413515E-01 (-0.2859801E-04)
number of electron 674.0000010 magnetization -0.0889866
augmentation part 200.2049893 magnetization -0.0760403
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.057582 electrons x Angstroem
Tr[quadrupol] -14344.023788
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000097 eV
added-field ion interaction 1.862390 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58182E-02 rms(broyden)= 0.58180E-02
rms(prec ) = 0.68033E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5414
23.8606 11.3942 3.3393 3.3393 2.1263 2.1263 1.6779 1.6779 1.3196 1.0881
1.0881 1.0623 1.0623 0.8155 0.8155 0.9190 0.9190 0.6952 0.6952 0.5944
0.5944 0.5856 0.5856 0.4694 0.1192 0.3843 0.3704 0.2736 0.2736 0.3286
0.3121 0.3042 0.2771 0.2713 0.1972 0.2064 0.2289 0.2522 0.2415 0.2463
0.1798 0.1668 0.1697 0.1683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.51461985
Ewald energy TEWEN = 353870.31126895
-Hartree energ DENC = -403740.76632968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.24683334
PAW double counting = 61301.21292406 -59679.53010850
entropy T*S EENTRO = -0.00040140
eigenvalues EBANDS = -2579.28973018
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.35029025 eV
energy without entropy = -416.34988885 energy(sigma->0) = -416.35015645
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10311
total energy-change (2. order) :-0.1121404E-01 (-0.1807515E-04)
number of electron 674.0000010 magnetization -0.0670041
augmentation part 200.2065346 magnetization -0.0384709
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.054904 electrons x Angstroem
Tr[quadrupol] -14344.020495
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000088 eV
added-field ion interaction 1.775787 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55677E-02 rms(broyden)= 0.55676E-02
rms(prec ) = 0.58902E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5561
23.7980 11.7111 2.7330 2.7330 1.8715 1.8715 1.6521 1.4511 1.0625 1.0625
1.0215 1.0215 0.8475 0.7472 0.7472 0.6485 0.5724 0.5724 0.5393 0.4649
0.3795 0.3795 0.3371 0.3217 0.3217 0.1708 0.1708 0.1670 0.1682 0.1792
0.1906 0.3081 0.3007 0.2072 0.2287 0.2758 0.2687 0.2520 0.2412 0.2459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.42802620
Ewald energy TEWEN = 353870.31126895
-Hartree energ DENC = -403740.55764892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.23297935
PAW double counting = 61299.97519632 -59678.28681151
entropy T*S EENTRO = -0.00039231
eigenvalues EBANDS = -2579.41475568
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.36150429 eV
energy without entropy = -416.36111199 energy(sigma->0) = -416.36137352
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8956
total energy-change (2. order) :-0.3655944E-02 (-0.7411737E-05)
number of electron 674.0000010 magnetization -0.0392301
augmentation part 200.2064516 magnetization -0.0179339
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.053769 electrons x Angstroem
Tr[quadrupol] -14344.010090
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000085 eV
added-field ion interaction 1.578641 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44398E-02 rms(broyden)= 0.44395E-02
rms(prec ) = 0.45964E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5395
23.7439 11.8777 2.7360 2.7360 1.8602 1.8602 1.7976 1.5218 1.0661 1.0661
1.0352 1.0352 0.8679 0.7653 0.7653 0.6361 0.6361 0.5240 0.5240 0.5364
0.4807 0.3765 0.3765 0.3301 0.3301 0.1589 0.1657 0.1683 0.1683 0.1795
0.1931 0.2066 0.3082 0.2880 0.2880 0.2740 0.2663 0.2296 0.2412 0.2460
0.2523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.23088349
Ewald energy TEWEN = 353870.31126895
-Hartree energ DENC = -403740.65915268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.23397608
PAW double counting = 61299.81234315 -59678.10777038
entropy T*S EENTRO = -0.00036632
eigenvalues EBANDS = -2579.13697583
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.36516024 eV
energy without entropy = -416.36479391 energy(sigma->0) = -416.36503813
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7464
total energy-change (2. order) :-0.6335622E-03 (-0.2301916E-05)
number of electron 674.0000010 magnetization -0.0239042
augmentation part 200.2062186 magnetization -0.0091769
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.051935 electrons x Angstroem
Tr[quadrupol] -14344.011210
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000079 eV
added-field ion interaction 1.369842 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33062E-02 rms(broyden)= 0.33060E-02
rms(prec ) = 0.35354E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5307
23.7380 11.9724 2.7830 2.7830 1.8567 1.8567 1.7303 1.7303 1.0745 1.0745
1.0717 1.0717 1.0398 0.7777 0.7777 0.6913 0.6913 0.5730 0.5730 0.5208
0.5208 0.3886 0.3886 0.3556 0.1618 0.1653 0.1681 0.1681 0.1794 0.1917
0.2069 0.3169 0.3169 0.2974 0.2846 0.2846 0.2737 0.2638 0.2302 0.2521
0.2456 0.2413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.02208981
Ewald energy TEWEN = 353870.31126895
-Hartree energ DENC = -403741.09671231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.23632891
PAW double counting = 61300.24248815 -59678.53732499
entropy T*S EENTRO = -0.00035983
eigenvalues EBANDS = -2578.49420581
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.36579380 eV
energy without entropy = -416.36543397 energy(sigma->0) = -416.36567386
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7119
total energy-change (2. order) :-0.6394761E-03 (-0.1695724E-05)
number of electron 674.0000010 magnetization -0.0235575
augmentation part 200.2063074 magnetization -0.0128863
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.049993 electrons x Angstroem
Tr[quadrupol] -14344.012616
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000073 eV
added-field ion interaction 1.169467 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25605E-02 rms(broyden)= 0.25603E-02
rms(prec ) = 0.28257E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5301
23.7492 12.0421 2.9025 2.9025 1.8422 1.8422 1.9603 1.9603 1.0800 1.0800
1.1670 1.0653 1.0653 0.8352 0.8352 0.7263 0.7263 0.5619 0.5619 0.5642
0.5642 0.4284 0.3806 0.3701 0.3425 0.3145 0.3145 0.3002 0.3002 0.1673
0.1673 0.1671 0.1680 0.1790 0.1897 0.2072 0.2771 0.2703 0.2309 0.2526
0.2412 0.2460 0.2460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.82172129
Ewald energy TEWEN = 353870.31126895
-Hartree energ DENC = -403741.55947356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.23772746
PAW double counting = 61300.77855278 -59679.07693295
entropy T*S EENTRO = -0.00035914
eigenvalues EBANDS = -2577.82957141
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.36643328 eV
energy without entropy = -416.36607413 energy(sigma->0) = -416.36631356
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7141
total energy-change (2. order) :-0.8948048E-03 (-0.1659166E-05)
number of electron 674.0000010 magnetization -0.0146303
augmentation part 200.2065214 magnetization -0.0052725
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.048416 electrons x Angstroem
Tr[quadrupol] -14344.004888
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000069 eV
added-field ion interaction 0.843654 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20084E-02 rms(broyden)= 0.20082E-02
rms(prec ) = 0.21016E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5219
23.7383 12.1040 2.9819 2.9819 2.1164 2.1164 1.8533 1.8533 1.0852 1.0852
1.0571 1.0571 1.1496 0.9315 0.9315 0.7366 0.7366 0.5572 0.5572 0.5738
0.5738 0.4554 0.3939 0.3939 0.3787 0.3443 0.1716 0.1716 0.1668 0.1681
0.1779 0.1872 0.2073 0.3224 0.3070 0.2894 0.2894 0.2747 0.2695 0.2309
0.2523 0.2466 0.2412 0.2439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.49591297
Ewald energy TEWEN = 353870.31126895
-Hartree energ DENC = -403741.95034104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.23789643
PAW double counting = 61301.14252601 -59679.44487398
entropy T*S EENTRO = -0.00036296
eigenvalues EBANDS = -2577.10998776
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.36732808 eV
energy without entropy = -416.36696512 energy(sigma->0) = -416.36720709
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6618
total energy-change (2. order) :-0.4035019E-03 (-0.6441140E-06)
number of electron 674.0000010 magnetization -0.0015580
augmentation part 200.2062895 magnetization 0.0052085
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.047640 electrons x Angstroem
Tr[quadrupol] -14343.994703
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000066 eV
added-field ion interaction 0.545848 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14027E-02 rms(broyden)= 0.14024E-02
rms(prec ) = 0.14949E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4459
18.9531 12.0671 2.9619 2.3532 2.3532 2.1038 1.4086 1.0717 1.0717 1.1632
1.1632 0.7998 0.7998 0.8018 0.8018 0.5971 0.5971 0.5569 0.5244 0.1211
0.4596 0.4381 0.4032 0.3695 0.1791 0.1662 0.1680 0.1691 0.2051 0.3322
0.3203 0.2236 0.3060 0.2941 0.2760 0.2695 0.2554 0.2409 0.2477 0.2434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.19810873
Ewald energy TEWEN = 353870.31126895
-Hartree energ DENC = -403742.23332913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.23885359
PAW double counting = 61301.29781386 -59679.60088489
entropy T*S EENTRO = -0.00037039
eigenvalues EBANDS = -2576.52982560
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.36773158 eV
energy without entropy = -416.36736119 energy(sigma->0) = -416.36760812
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6470
total energy-change (2. order) :-0.2405045E-03 (-0.5876479E-06)
number of electron 674.0000010 magnetization 0.0009484
augmentation part 200.2058617 magnetization 0.0043762
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.045206 electrons x Angstroem
Tr[quadrupol] -14344.094115
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000060 eV
added-field ion interaction 2.406282 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19857E-02 rms(broyden)= 0.19854E-02
rms(prec ) = 0.27864E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4363
18.9235 12.0949 3.3421 2.3179 2.3179 2.1021 1.4156 1.4156 1.0671 1.0671
1.1046 0.8557 0.8557 0.7843 0.7843 0.6062 0.6062 0.5743 0.5417 0.5417
0.0777 0.4360 0.4004 0.4004 0.3682 0.1792 0.1667 0.1682 0.1694 0.3334
0.2054 0.2239 0.3112 0.3034 0.2928 0.2760 0.2694 0.2545 0.2409 0.2479
0.2434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.05854952
Ewald energy TEWEN = 353870.31126895
-Hartree energ DENC = -403742.51137457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.24030704
PAW double counting = 61301.33595468 -59679.63833398
entropy T*S EENTRO = -0.00039106
eigenvalues EBANDS = -2578.11458599
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.36797209 eV
energy without entropy = -416.36758103 energy(sigma->0) = -416.36784173
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5028
total energy-change (2. order) :-0.3102271E-03 (-0.3699418E-06)
number of electron 674.0000010 magnetization 0.0022664
augmentation part 200.2057784 magnetization 0.0046297
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.043781 electrons x Angstroem
Tr[quadrupol] -14344.141881
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000056 eV
added-field ion interaction 3.244798 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16489E-02 rms(broyden)= 0.16486E-02
rms(prec ) = 0.23806E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4273
18.9252 12.1383 3.4305 2.3236 2.3236 2.0437 1.4924 1.4924 1.0761 1.0761
1.0959 0.9066 0.9066 0.8068 0.8068 0.7785 0.6165 0.6165 0.5734 0.5568
0.0748 0.4468 0.4374 0.4005 0.3709 0.1790 0.1663 0.1682 0.1695 0.3483
0.3334 0.2052 0.2222 0.3110 0.3025 0.2902 0.2759 0.2692 0.2553 0.2409
0.2477 0.2433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.89706913
Ewald energy TEWEN = 353870.31126895
-Hartree energ DENC = -403742.63872112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.24052135
PAW double counting = 61301.34644748 -59679.64923757
entropy T*S EENTRO = -0.00039283
eigenvalues EBANDS = -2578.82587101
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.36828231 eV
energy without entropy = -416.36788948 energy(sigma->0) = -416.36815137
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4926
total energy-change (2. order) :-0.2693390E-03 (-0.2117247E-06)
number of electron 674.0000010 magnetization 0.0011649
augmentation part 200.2057512 magnetization 0.0028610
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.043518 electrons x Angstroem
Tr[quadrupol] -14344.163101
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000055 eV
added-field ion interaction 3.614807 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59845E-03 rms(broyden)= 0.59749E-03
rms(prec ) = 0.69522E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4260
18.8816 12.1424 3.7307 2.3185 2.3185 2.0159 2.0159 1.0831 1.0831 1.3139
1.3139 1.0968 0.8427 0.8427 0.8019 0.8019 0.6105 0.6105 0.0627 0.5727
0.5498 0.5111 0.4354 0.4038 0.4038 0.3698 0.1790 0.1663 0.1682 0.1696
0.2051 0.3337 0.2216 0.3125 0.3125 0.2996 0.2841 0.2776 0.2686 0.2563
0.2474 0.2408 0.2432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.26707828
Ewald energy TEWEN = 353870.31126895
-Hartree energ DENC = -403742.72611462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.24060287
PAW double counting = 61301.32598778 -59679.62921405
entropy T*S EENTRO = -0.00038687
eigenvalues EBANDS = -2579.10840731
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.36855165 eV
energy without entropy = -416.36816478 energy(sigma->0) = -416.36842270
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6147
total energy-change (2. order) :-0.4863623E-03 (-0.3235880E-06)
number of electron 674.0000010 magnetization -0.0058328
augmentation part 200.2057627 magnetization -0.0043904
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.043733 electrons x Angstroem
Tr[quadrupol] -14344.170493
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000056 eV
added-field ion interaction 3.763139 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16471E-02 rms(broyden)= 0.16467E-02
rms(prec ) = 0.23676E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4139
18.2693 12.1785 4.2714 2.2771 2.2771 2.1420 2.1420 1.3262 1.3262 1.1117
1.1117 1.0948 0.9273 0.9273 0.8654 0.7050 0.7050 0.6064 0.6064 0.0429
0.5785 0.5574 0.4326 0.4326 0.4058 0.3743 0.3630 0.1787 0.1662 0.1683
0.1697 0.3329 0.2051 0.3148 0.2217 0.3046 0.2928 0.2766 0.2705 0.2644
0.2549 0.2408 0.2474 0.2432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.41541004
Ewald energy TEWEN = 353870.31126895
-Hartree energ DENC = -403742.84077409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.24055603
PAW double counting = 61301.23606146 -59679.53994920
entropy T*S EENTRO = -0.00037716
eigenvalues EBANDS = -2579.14186734
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.36903802 eV
energy without entropy = -416.36866085 energy(sigma->0) = -416.36891229
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4157
total energy-change (2. order) :-0.3253857E-03 (-0.1026490E-06)
number of electron 674.0000010 magnetization -0.0040436
augmentation part 200.2058604 magnetization -0.0012440
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.043818 electrons x Angstroem
Tr[quadrupol] -14344.153850
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000056 eV
added-field ion interaction 3.509047 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14595E-02 rms(broyden)= 0.14592E-02
rms(prec ) = 0.21004E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2128
10.7193 9.7798 4.4434 2.1267 2.1267 1.8406 1.5521 1.0906 1.0906 1.1065
1.1065 0.8629 0.8629 0.8238 0.8238 0.6228 0.6228 0.6087 0.0342 0.5327
0.4725 0.4725 0.4061 0.3698 0.3518 0.1783 0.1662 0.1683 0.1699 0.3257
0.2229 0.3112 0.3016 0.2914 0.2715 0.2683 0.2552 0.2403 0.2430 0.2463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.16131785
Ewald energy TEWEN = 353870.31126895
-Hartree energ DENC = -403742.85269190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.24013267
PAW double counting = 61301.11488033 -59679.41918991
entropy T*S EENTRO = -0.00037585
eigenvalues EBANDS = -2578.87533885
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.36936340 eV
energy without entropy = -416.36898755 energy(sigma->0) = -416.36923812
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2648
total energy-change (2. order) :-0.1108957E-03 (-0.1623831E-07)
number of electron 674.0000010 magnetization -0.0043931
augmentation part 200.2058382 magnetization -0.0022340
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.043716 electrons x Angstroem
Tr[quadrupol] -14344.138101
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000056 eV
added-field ion interaction 3.239999 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97201E-03 rms(broyden)= 0.97148E-03
rms(prec ) = 0.13743E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2237
10.7529 9.7656 4.9999 2.2582 2.2582 1.9703 1.6487 1.1324 1.1324 1.0748
0.9923 0.9923 0.9570 0.8159 0.8159 0.6322 0.6322 0.6348 0.0326 0.5723
0.4857 0.4603 0.4023 0.3956 0.1783 0.1663 0.1683 0.1699 0.3658 0.3449
0.3227 0.2226 0.3099 0.2971 0.2916 0.2704 0.2687 0.2512 0.2401 0.2427
0.2448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.89227011
Ewald energy TEWEN = 353870.31126895
-Hartree energ DENC = -403742.87326251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.24013630
PAW double counting = 61301.10806240 -59679.41233023
entropy T*S EENTRO = -0.00037841
eigenvalues EBANDS = -2578.58587422
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.36947430 eV
energy without entropy = -416.36909588 energy(sigma->0) = -416.36934816
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3457
total energy-change (2. order) :-0.2097217E-03 (-0.5764176E-07)
number of electron 674.0000010 magnetization -0.0016588
augmentation part 200.2058276 magnetization 0.0003320
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.043699 electrons x Angstroem
Tr[quadrupol] -14344.122182
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000056 eV
added-field ion interaction 2.977983 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75370E-03 rms(broyden)= 0.75301E-03
rms(prec ) = 0.10295E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2254
10.7785 9.8118 5.1641 2.8379 2.1209 1.9952 1.7121 1.1625 1.1625 1.0713
1.0713 1.0844 0.8941 0.8845 0.6593 0.6593 0.6768 0.6768 0.6005 0.0314
0.4886 0.4783 0.4416 0.4089 0.3709 0.1781 0.1660 0.1683 0.1699 0.2016
0.3446 0.3295 0.2228 0.3094 0.3050 0.2913 0.2725 0.2680 0.2631 0.2418
0.2474 0.2438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.63025413
Ewald energy TEWEN = 353870.31126895
-Hartree energ DENC = -403742.89687722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.24001136
PAW double counting = 61301.08107657 -59679.38543511
entropy T*S EENTRO = -0.00038075
eigenvalues EBANDS = -2578.30023525
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.36968402 eV
energy without entropy = -416.36930327 energy(sigma->0) = -416.36955710
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4146
total energy-change (2. order) :-0.2104086E-03 (-0.1012515E-06)
number of electron 674.0000010 magnetization -0.0007878
augmentation part 200.2057807 magnetization 0.0002726
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.043645 electrons x Angstroem
Tr[quadrupol] -14344.105531
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000056 eV
added-field ion interaction 2.713816 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35473E-03 rms(broyden)= 0.35327E-03
rms(prec ) = 0.44779E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2357
10.8794 10.0759 5.4982 3.0302 2.0716 2.0011 1.7887 1.2102 1.2102 1.0920
1.0920 1.0808 0.9464 0.8244 0.7675 0.7675 0.6111 0.6111 0.6123 0.6123
0.0310 0.4886 0.4789 0.4153 0.3772 0.3701 0.1863 0.1776 0.1660 0.1683
0.1697 0.3411 0.3267 0.2228 0.3097 0.3033 0.2915 0.2712 0.2687 0.2416
0.2437 0.2475 0.2545
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.36608749
Ewald energy TEWEN = 353870.31126895
-Hartree energ DENC = -403742.91641676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.23997645
PAW double counting = 61301.08853387 -59679.39285903
entropy T*S EENTRO = -0.00038227
eigenvalues EBANDS = -2578.01673644
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.36989443 eV
energy without entropy = -416.36951216 energy(sigma->0) = -416.36976701
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3776
total energy-change (2. order) :-0.1577102E-03 (-0.7970469E-07)
number of electron 674.0000010 magnetization -0.0012234
augmentation part 200.2057545 magnetization -0.0005760
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.043599 electrons x Angstroem
Tr[quadrupol] -14344.096170
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000056 eV
added-field ion interaction 2.580870 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17100E-03 rms(broyden)= 0.16797E-03
rms(prec ) = 0.17689E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2747
11.3371 10.3240 6.2567 3.3099 2.0650 2.0053 2.0053 1.1877 1.1877 1.1318
1.1318 1.1550 1.0486 0.9902 0.8667 0.7064 0.6457 0.6457 0.6587 0.0295
0.5903 0.5484 0.4911 0.4548 0.4155 0.3757 0.3638 0.1869 0.1660 0.1683
0.1698 0.1772 0.3308 0.2227 0.3102 0.3102 0.2984 0.2905 0.2709 0.2685
0.2416 0.2437 0.2475 0.2543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.23314129
Ewald energy TEWEN = 353870.31126895
-Hartree energ DENC = -403742.92428277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.23993421
PAW double counting = 61301.09140857 -59679.39549684
entropy T*S EENTRO = -0.00038256
eigenvalues EBANDS = -2577.87627630
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.37005214 eV
energy without entropy = -416.36966957 energy(sigma->0) = -416.36992462
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4052
total energy-change (2. order) :-0.1286027E-03 (-0.1099346E-06)
number of electron 674.0000010 magnetization -0.0008988
augmentation part 200.2057469 magnetization -0.0003450
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.043664 electrons x Angstroem
Tr[quadrupol] -14344.080464
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000056 eV
added-field ion interaction 2.324156 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13079E-03 rms(broyden)= 0.12682E-03
rms(prec ) = 0.13314E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1399
11.5845 6.2015 2.9258 2.2621 2.2621 1.9055 1.6514 1.6514 1.3377 1.2537
0.9755 0.9755 0.9399 0.8310 0.6452 0.6452 0.6356 0.0332 0.5253 0.5253
0.5041 0.4425 0.4425 0.3808 0.1837 0.1660 0.1682 0.1696 0.3569 0.3318
0.3200 0.3045 0.2280 0.2919 0.2774 0.2690 0.2544 0.2501 0.2438 0.2438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.97642741
Ewald energy TEWEN = 353870.31126895
-Hartree energ DENC = -403742.91971260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.23980376
PAW double counting = 61301.08469106 -59679.38856805
entropy T*S EENTRO = -0.00038266
eigenvalues EBANDS = -2577.62434193
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.37018074 eV
energy without entropy = -416.36979808 energy(sigma->0) = -416.37005319
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2976
total energy-change (2. order) :-0.5906072E-04 (-0.3526759E-07)
number of electron 674.0000010 magnetization -0.0012110
augmentation part 200.2057408 magnetization -0.0007932
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.044052 electrons x Angstroem
Tr[quadrupol] -14344.012659
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000057 eV
added-field ion interaction 1.030477 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28076E-03 rms(broyden)= 0.27893E-03
rms(prec ) = 0.39119E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1558
11.6680 6.4808 3.4444 2.2713 2.2713 1.9518 1.6010 1.6010 1.3883 1.3883
1.0189 1.0189 0.9440 0.8528 0.6629 0.6629 0.6746 0.0243 0.6048 0.5387
0.5387 0.5017 0.4470 0.4015 0.1659 0.1682 0.1696 0.1842 0.3743 0.3578
0.3305 0.3194 0.2282 0.2985 0.2929 0.2773 0.2690 0.2541 0.2502 0.2438
0.2438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.68274771
Ewald energy TEWEN = 353870.31126895
-Hartree energ DENC = -403742.90851214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.23970800
PAW double counting = 61301.09114955 -59679.39498353
entropy T*S EENTRO = -0.00038219
eigenvalues EBANDS = -2576.34186946
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.37023980 eV
energy without entropy = -416.36985761 energy(sigma->0) = -416.37011240
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3464
total energy-change (2. order) :-0.4352081E-04 (-0.6757676E-07)
number of electron 674.0000010 magnetization -0.0012811
augmentation part 200.2057389 magnetization -0.0008528
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.043965 electrons x Angstroem
Tr[quadrupol] -14343.984810
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000057 eV
added-field ion interaction 0.503751 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14300E-03 rms(broyden)= 0.13935E-03
rms(prec ) = 0.19122E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1758
11.8210 7.1462 3.5885 2.2699 2.2699 1.8676 1.6347 1.6347 1.4782 1.4782
1.0503 1.0503 0.9588 0.9588 0.9057 0.6397 0.6397 0.6464 0.0269 0.5456
0.5456 0.5074 0.4897 0.4045 0.4045 0.1660 0.1682 0.1697 0.1844 0.3745
0.3551 0.3272 0.3184 0.2279 0.2973 0.2929 0.2772 0.2690 0.2537 0.2502
0.2436 0.2436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.15602110
Ewald energy TEWEN = 353870.31126895
-Hartree energ DENC = -403742.88604212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.23958010
PAW double counting = 61301.09699976 -59679.40077754
entropy T*S EENTRO = -0.00038379
eigenvalues EBANDS = -2575.83758309
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.37028332 eV
energy without entropy = -416.36989953 energy(sigma->0) = -416.37015539
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3043
total energy-change (2. order) :-0.2364621E-04 (-0.3802446E-07)
number of electron 674.0000010 magnetization -0.0009524
augmentation part 200.2057448 magnetization -0.0005849
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.043877 electrons x Angstroem
Tr[quadrupol] -14343.977532
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000056 eV
added-field ion interaction 0.371820 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16437E-03 rms(broyden)= 0.16123E-03
rms(prec ) = 0.22671E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1861
11.9830 7.4614 3.6477 2.3063 2.3063 1.9082 1.9082 1.5062 1.5062 1.4698
1.2897 1.0950 1.0950 0.9596 0.8571 0.6670 0.6233 0.6233 0.0271 0.6015
0.5365 0.5365 0.5064 0.4272 0.4025 0.1661 0.1682 0.1698 0.1836 0.3742
0.3555 0.3439 0.3271 0.3134 0.2262 0.2974 0.2916 0.2762 0.2683 0.2523
0.2506 0.2436 0.2436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.02409103
Ewald energy TEWEN = 353870.31126895
-Hartree energ DENC = -403742.87655931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.23951822
PAW double counting = 61301.10767962 -59679.41151201
entropy T*S EENTRO = -0.00038355
eigenvalues EBANDS = -2575.71504323
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.37030697 eV
energy without entropy = -416.36992341 energy(sigma->0) = -416.37017912
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2608
total energy-change (2. order) :-0.7980037E-05 (-0.1989096E-07)
number of electron 674.0000010 magnetization -0.0009524
augmentation part 200.2057448 magnetization -0.0005849
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.043844 electrons x Angstroem
Tr[quadrupol] -14343.983892
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000056 eV
added-field ion interaction 0.502362 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.15463318
Ewald energy TEWEN = 353870.31126895
-Hartree energ DENC = -403742.87389164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.23951050
PAW double counting = 61301.11758004 -59679.42144858
entropy T*S EENTRO = -0.00038320
eigenvalues EBANDS = -2575.84821752
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.37031495 eV
energy without entropy = -416.36993175 energy(sigma->0) = -416.37018721
--------------------------------------------------------------------------------------------------------
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 -73.9419 2 -73.9314 3 -73.9377 4 -73.9491 5 -73.9399
6 -73.9438 7 -73.9405 8 -73.9411 9 -73.9546 10 -73.9319
11 -73.9424 12 -73.9305 13 -73.9492 14 -73.9439 15 -73.9466
16 -73.9352 17 -74.4562 18 -74.4686 19 -74.4475 20 -74.4553
21 -74.4542 22 -74.4628 23 -74.4478 24 -74.4705 25 -74.4553
26 -74.4540 27 -74.4615 28 -74.4552 29 -74.4684 30 -74.4642
31 -74.4650 32 -74.4621 33 -74.4699 34 -74.4531 35 -74.4810
36 -74.4595 37 -74.4558 38 -74.4457 39 -74.4586 40 -74.4607
41 -74.4528 42 -74.4524 43 -74.4611 44 -74.4519 45 -74.4416
46 -74.4582 47 -74.4885 48 -74.4487 49 -73.9435 50 -73.9367
51 -73.9795 52 -73.9502 53 -74.0379 54 -73.9096 55 -73.9568
56 -73.9474 57 -73.9489 58 -73.9415 59 -73.9412 60 -73.9473
61 -73.9504 62 -73.9953 63 -73.9180 64 -73.9450 65 -39.7807
66 -39.0489 67 -39.3444 68 -40.0211 69 -75.6950 70 -76.3568
71 -76.9454 72 -75.7017 73 -94.9484
E-fermi : -0.2921 XC(G=0): -5.1333 alpha+bet : -5.3831
Fermi energy: -0.2921444967
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.0978 1.00000
2 -20.8062 1.00000
3 -20.5340 1.00000
4 -19.2846 1.00000
5 -12.2460 1.00000
6 -9.8885 1.00000
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245 -2.2070 1.00000
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256 -1.8566 1.00000
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262 -1.8272 1.00000
263 -1.8067 1.00000
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265 -1.8001 1.00000
266 -1.7977 1.00000
267 -1.7968 1.00000
268 -1.7886 1.00000
269 -1.6365 1.00000
270 -1.6310 1.00000
271 -1.6260 1.00000
272 -1.6201 1.00000
273 -1.6177 1.00000
274 -1.6128 1.00000
275 -1.5638 1.00000
276 -1.5597 1.00000
277 -1.5573 1.00000
278 -1.5522 1.00000
279 -1.5471 1.00000
280 -1.5242 1.00000
281 -1.5132 1.00000
282 -1.5054 1.00000
283 -1.5032 1.00000
284 -1.4970 1.00000
285 -1.4883 1.00000
286 -1.4798 1.00000
287 -1.4669 1.00000
288 -1.3697 1.00000
289 -1.3541 1.00000
290 -1.3534 1.00000
291 -1.3459 1.00000
292 -1.3418 1.00000
293 -1.3348 1.00000
294 -1.3278 1.00000
295 -1.2381 1.00000
296 -1.2331 1.00000
297 -1.2286 1.00000
298 -1.0645 1.00000
299 -1.0439 1.00000
300 -1.0273 1.00000
301 -0.8348 1.00000
302 -0.8279 1.00000
303 -0.8250 1.00000
304 -0.8239 1.00000
305 -0.8196 1.00000
306 -0.8188 1.00000
307 -0.7605 1.00000
308 -0.7558 1.00000
309 -0.6828 1.00000
310 -0.6407 1.00000
311 -0.6331 1.00000
312 -0.6268 1.00000
313 -0.6214 1.00000
314 -0.6093 1.00000
315 -0.5680 1.00000
316 -0.5108 1.00000
317 -0.5012 1.00000
318 -0.4715 1.00000
319 -0.4255 1.00053
320 -0.4228 1.00069
321 -0.4205 1.00086
322 -0.3213 0.91188
323 -0.3033 0.68324
324 -0.2636 0.09316
325 -0.2616 0.07485
326 -0.2578 0.04482
327 -0.2557 0.03024
328 -0.2522 0.01041
329 -0.2508 0.00327
330 -0.2464 -0.01384
331 -0.2439 -0.02104
332 -0.2419 -0.02559
333 -0.2364 -0.03334
334 -0.2337 -0.03492
335 -0.2247 -0.03344
336 -0.1900 -0.00696
337 -0.1888 -0.00642
338 -0.1844 -0.00469
339 -0.0499 -0.00000
340 -0.0393 -0.00000
341 -0.0244 -0.00000
342 -0.0200 -0.00000
343 -0.0121 -0.00000
344 -0.0108 -0.00000
345 -0.0088 -0.00000
346 -0.0043 -0.00000
347 0.0053 -0.00000
348 0.0092 -0.00000
349 0.0122 -0.00000
350 0.0137 -0.00000
351 0.0194 -0.00000
352 0.0223 -0.00000
353 0.1037 -0.00000
354 0.2917 -0.00000
355 0.2953 -0.00000
356 0.2975 -0.00000
357 0.3214 -0.00000
358 0.3219 -0.00000
359 0.3238 -0.00000
360 0.3878 -0.00000
361 0.6458 -0.00000
362 0.6649 -0.00000
363 0.7000 -0.00000
364 1.7735 0.00000
365 1.7761 0.00000
366 1.7788 0.00000
367 1.7792 0.00000
368 1.7797 0.00000
369 1.7816 0.00000
370 1.9372 0.00000
371 2.0187 0.00000
372 2.0804 0.00000
373 2.0909 0.00000
374 2.0979 0.00000
375 2.1061 0.00000
376 2.1174 0.00000
377 2.1419 0.00000
378 2.2025 0.00000
379 2.2867 0.00000
380 2.3046 0.00000
381 2.3101 0.00000
382 2.3180 0.00000
383 2.3226 0.00000
384 2.3748 0.00000
385 2.4388 0.00000
386 2.4438 0.00000
387 2.4614 0.00000
388 2.6203 0.00000
389 2.7884 0.00000
390 2.7909 0.00000
391 2.8073 0.00000
392 3.3931 0.00000
393 3.4074 0.00000
394 3.4325 0.00000
395 3.4415 0.00000
396 3.4619 0.00000
397 3.5065 0.00000
398 4.2185 0.00000
399 4.3847 0.00000
400 4.4022 0.00000
401 4.4224 0.00000
402 4.4604 0.00000
403 4.4881 0.00000
404 4.8973 0.00000
405 5.1171 0.00000
406 5.1792 0.00000
407 5.2367 0.00000
408 5.2557 0.00000
409 5.2781 0.00000
410 5.3286 0.00000
411 5.3397 0.00000
412 5.4045 0.00000
413 5.5355 0.00000
414 5.6037 0.00000
415 5.7261 0.00000
416 5.7316 0.00000
417 5.7876 0.00000
418 5.8394 0.00000
419 5.8514 0.00000
420 5.8840 0.00000
421 6.0566 0.00000
422 6.1009 0.00000
423 6.2370 0.00000
424 6.3087 0.00000
425 6.3333 0.00000
426 6.3654 0.00000
427 6.3884 0.00000
428 6.4152 0.00000
429 6.4870 0.00000
430 6.5398 0.00000
431 6.7410 0.00000
432 6.8038 0.00000
433 6.8333 0.00000
434 6.8523 0.00000
435 6.8880 0.00000
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437 7.0163 0.00000
438 7.0625 0.00000
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440 7.1121 0.00000
441 7.1568 0.00000
442 7.2142 0.00000
443 7.3177 0.00000
444 7.3599 0.00000
445 7.3853 0.00000
446 7.3995 0.00000
447 7.4530 0.00000
448 7.4997 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
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2 -20.8063 1.00000
3 -20.5338 1.00000
4 -19.2845 1.00000
5 -12.2458 1.00000
6 -9.6458 1.00000
7 -9.3383 1.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
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) -37.71610
E6 (eV) : -19.9436
E8 (eV) : -17.7725
% E8 : 47.12
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65233 1353.65233 1353.65233
Ewald 389357.46477388816.27389************ -359.72318 -199.87003 -8.11373
Hartree399603.87661399178.33771************ -237.38608 -177.44557 21.63517
E(xc) -2990.53981 -2990.86127 -3008.64045 -0.45969 -0.16041 -0.14437
Local ************************807191.74304 575.62737 380.31006 -17.47478
n-local 307.04295 301.29027 241.47352 0.23024 2.57336 1.62087
augment 3336.45610 3339.01727 3449.38425 0.74700 -1.41920 -0.68371
Kinetic 9867.48918 9874.64890 10132.59522 20.27568 -2.47703 2.82459
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.69275 -39.62009 -26.76542 0.02402 0.01661 -0.01637
-------------------------------------------------------------------------------------
Total -70.04448 -64.32883 -9.55927 -0.66463 1.52780 -0.35233
in kB -36.28704 -33.32600 -4.95225 -0.34432 0.79149 -0.18252
external pressure = -24.86 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
11.086898820 0.000000000 0.000000000 0.090196548 -0.052074996 0.000000000
5.543449010 9.601536250 0.000000000 0.000000000 0.104150000 0.000000000
0.000000000 0.000000000 29.052412360 0.000000000 0.000000000 0.034420550
length of vectors
11.086898820 11.086898813 29.052412360 0.104150000 0.104150000 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.857E+01 0.923E+01 -.759E+03 -.863E+01 -.922E+01 0.758E+03 0.759E-01 -.348E-02 0.426E+00 -.814E-04 0.806E-03 -.478E-02
0.221E+01 -.361E+01 -.762E+03 -.224E+01 0.357E+01 0.762E+03 0.272E-01 0.375E-01 0.426E+00 -.130E-04 0.135E-03 -.478E-02
0.297E+01 0.133E+02 -.777E+03 -.294E+01 -.133E+02 0.777E+03 -.258E-01 0.432E-02 0.368E+00 0.929E-03 0.419E-03 -.473E-02
-.417E+01 -.594E+01 -.779E+03 0.416E+01 0.593E+01 0.779E+03 0.121E-01 0.126E-01 0.400E+00 0.108E-03 -.803E-03 -.477E-02
0.235E+01 0.564E+01 -.779E+03 -.235E+01 -.565E+01 0.778E+03 -.143E-02 0.109E-01 0.392E+00 0.423E-04 -.103E-03 -.476E-02
0.697E+01 -.570E+01 -.772E+03 -.696E+01 0.577E+01 0.771E+03 -.227E-01 -.779E-01 0.397E+00 0.772E-03 -.305E-03 -.490E-02
-.153E+02 -.686E+01 -.747E+03 0.153E+02 0.683E+01 0.747E+03 -.191E-01 0.281E-01 0.386E+00 -.772E-03 -.475E-03 -.481E-02
-.743E+01 0.137E+02 -.743E+03 0.753E+01 -.137E+02 0.743E+03 -.111E+00 0.112E-01 0.474E+00 -.846E-06 0.702E-03 -.473E-02
-.183E+01 -.712E+01 -.722E+03 0.179E+01 0.713E+01 0.722E+03 0.407E-01 -.143E-01 0.290E+00 -.237E-04 0.557E-05 -.480E-02
-.932E+01 0.529E+01 -.772E+03 0.930E+01 -.535E+01 0.771E+03 0.914E-02 0.769E-01 0.375E+00 -.884E-03 0.312E-03 -.478E-02
-.644E+01 -.156E+02 -.755E+03 0.645E+01 0.156E+02 0.755E+03 -.301E-02 -.799E-01 0.410E+00 -.813E-03 -.124E-02 -.486E-02
-.202E+01 -.146E+01 -.785E+03 0.199E+01 0.146E+01 0.784E+03 0.308E-01 -.118E-01 0.382E+00 -.829E-03 -.505E-03 -.479E-02
0.402E+01 -.189E+02 -.778E+03 -.402E+01 0.188E+02 0.778E+03 -.292E-02 0.146E+00 0.127E+00 -.637E-04 -.845E-03 -.478E-02
-.310E+01 0.599E+01 -.782E+03 0.312E+01 -.598E+01 0.782E+03 -.249E-01 -.817E-02 0.374E+00 -.143E-03 0.586E-05 -.476E-02
0.115E+02 0.571E+02 -.243E+04 -.113E+02 -.575E+02 0.243E+04 -.174E+00 0.454E+00 0.964E+00 0.335E-03 0.520E-03 -.149E-02
0.259E+02 0.562E+02 -.260E+04 -.259E+02 -.564E+02 0.260E+04 -.822E-02 0.165E+00 0.988E+00 0.655E-03 0.550E-03 -.724E-03
0.660E+02 0.556E+02 -.250E+04 -.665E+02 -.565E+02 0.250E+04 0.515E+00 0.863E+00 0.214E+01 0.559E-03 0.795E-03 -.113E-02
-.844E+01 0.648E+02 -.258E+04 0.846E+01 -.649E+02 0.258E+04 -.257E-01 0.543E-01 0.817E+00 0.265E-03 0.510E-03 -.115E-02
0.215E+02 -.796E+02 -.245E+04 -.211E+02 0.804E+02 0.245E+04 -.422E+00 -.882E+00 0.249E+01 0.305E-03 -.795E-04 -.159E-02
0.134E+02 -.248E+02 -.262E+04 -.134E+02 0.249E+02 0.262E+04 0.675E-01 -.107E+00 0.915E+00 0.281E-03 -.256E-03 -.135E-02
0.521E+02 -.251E+02 -.256E+04 -.525E+02 0.253E+02 0.256E+04 0.416E+00 -.228E+00 0.127E+01 0.438E-03 0.344E-04 -.139E-02
0.851E+01 0.657E+01 -.264E+04 -.853E+01 -.653E+01 0.264E+04 0.202E-01 -.354E-01 0.987E+00 0.466E-03 -.144E-03 -.100E-02
0.989E+01 0.148E+02 -.263E+04 -.995E+01 -.149E+02 0.263E+04 0.537E-01 0.113E+00 0.983E+00 -.316E-03 0.789E-04 -.670E-03
-.471E+01 0.122E+02 -.261E+04 0.458E+01 -.122E+02 0.261E+04 0.121E+00 0.156E-01 0.996E+00 -.409E-03 0.358E-03 -.974E-03
-.280E+02 0.182E+02 -.263E+04 0.280E+02 -.182E+02 0.263E+04 0.102E-01 0.314E-01 0.944E+00 -.609E-03 0.357E-04 -.102E-02
-.748E+02 0.230E+02 -.252E+04 0.749E+02 -.231E+02 0.252E+04 -.132E+00 0.133E+00 0.540E+00 -.482E-03 0.800E-04 -.132E-02
-.150E+02 -.264E+02 -.263E+04 0.151E+02 0.265E+02 0.263E+04 -.313E-01 -.387E-01 0.101E+01 -.208E-03 -.683E-03 -.781E-03
-.424E+02 -.761E+02 -.246E+04 0.426E+02 0.760E+02 0.246E+04 -.266E+00 0.186E-01 0.495E+00 -.489E-03 -.558E-03 -.153E-02
-.634E+01 -.542E+02 -.261E+04 0.642E+01 0.544E+02 0.261E+04 -.725E-01 -.182E+00 0.102E+01 -.539E-03 -.785E-03 -.116E-02
-.389E+02 -.285E+02 -.261E+04 0.389E+02 0.285E+02 0.261E+04 -.351E-01 -.491E-01 0.102E+01 -.255E-03 -.444E-03 -.110E-02
-.784E+01 0.285E+02 -.221E+03 0.748E+01 -.288E+02 0.218E+03 0.964E+00 -.557E+00 0.571E+01 -.207E-04 0.269E-04 0.132E-03
-.287E+02 -.711E+01 -.239E+03 0.301E+02 0.640E+01 0.235E+03 -.115E+01 0.295E+00 0.510E+01 -.217E-04 -.290E-04 0.122E-03
-.232E+02 0.393E+02 -.315E+03 0.287E+02 -.430E+02 0.319E+03 -.565E+01 0.403E+01 -.340E+01 0.603E-04 -.117E-04 0.137E-03
0.242E+02 -.884E+02 -.338E+03 -.246E+02 0.954E+02 0.342E+03 0.483E+00 -.732E+01 -.353E+01 0.457E-04 -.126E-04 0.109E-03
-.864E+02 -.211E+03 -.166E+04 0.754E+02 0.235E+03 0.167E+04 0.106E+02 -.226E+02 -.387E+01 -.906E-04 -.184E-03 0.716E-03
0.161E+03 -.114E+02 -.181E+04 -.188E+03 -.612E+01 0.178E+04 0.263E+02 0.178E+02 0.273E+02 0.331E-03 -.534E-04 0.723E-03
-.198E+03 0.255E+03 -.167E+04 0.225E+03 -.285E+03 0.168E+04 -.269E+02 0.286E+02 -.156E+02 -.193E-03 0.180E-03 0.642E-03
0.261E+03 0.435E+02 -.168E+04 -.305E+03 -.445E+02 0.169E+04 0.451E+02 0.652E-01 -.405E+01 0.124E-03 -.297E-04 0.780E-03
-.139E+03 -.591E+02 -.180E+04 0.141E+03 0.658E+02 0.181E+04 -.386E+01 -.496E+01 -.176E+02 -.786E-04 -.444E-04 0.721E-03
-----------------------------------------------------------------------------------------------
-.458E+02 -.155E+02 0.932E+01 -.853E-13 -.853E-13 0.146E-10 0.458E+02 0.155E+02 -.911E+01 0.136E-03 -.164E-03 -.212E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.99995 6.36602 0.02135 0.003317 -0.003212 -0.003255
9.61695 8.76687 0.01680 0.005318 -0.000785 0.007474
8.23120 6.36705 0.02468 -0.000572 -0.003480 -0.014551
6.84332 8.76674 0.03154 -0.000328 -0.000339 -0.006342
12.38423 3.96455 0.02193 0.005293 -0.002578 -0.005864
11.00190 1.56207 0.03188 0.001148 0.000545 0.000114
9.61651 3.96483 0.02637 0.000064 -0.002506 -0.010756
2.68666 1.56392 0.01911 -0.002665 0.005472 -0.004693
15.15870 8.76652 0.03577 0.003275 -0.001181 0.000413
13.77034 6.36797 0.01865 0.003561 -0.002046 -0.002437
12.38528 8.76632 0.02389 0.002629 0.000079 0.008179
5.45786 6.36700 0.02105 0.001605 -0.005151 -0.011166
8.22958 1.56263 0.02829 0.000697 0.002039 -0.001438
6.84605 3.96370 0.02385 -0.002008 0.001500 -0.005701
5.45854 1.56286 0.02513 0.002796 0.000883 -0.004017
4.07157 3.96403 0.01643 0.002694 0.000548 -0.012967
12.38548 7.16074 2.31845 0.001295 -0.004450 -0.001569
11.00088 4.75642 2.32131 -0.003690 -0.000981 -0.009751
9.61658 7.16347 2.31694 -0.005989 0.001682 -0.001574
13.77017 4.75897 2.30553 0.011079 0.002200 0.006576
11.00153 9.56007 2.32407 -0.004470 -0.002274 0.005254
4.07309 2.35888 2.31543 -0.007091 -0.004923 -0.017817
8.23283 9.56342 2.31696 -0.003704 0.001961 -0.005132
12.38819 2.35396 2.32094 0.004348 0.000629 0.001587
8.23030 4.75930 2.31748 -0.005468 0.005744 -0.003383
6.84107 7.15952 2.32050 0.001180 0.002152 0.003010
5.45660 4.75697 2.30835 -0.002756 0.009425 0.009847
15.15875 7.15812 2.32158 0.006249 -0.007356 0.004908
9.61759 2.35336 2.32458 0.000953 0.000092 -0.003631
13.77109 9.55925 2.32883 0.004456 -0.001053 -0.002105
6.84437 2.35743 2.32284 -0.005296 -0.002545 -0.006983
16.54497 9.55126 2.34001 0.002725 -0.007827 0.003959
5.45911 3.14756 4.57090 -0.013299 0.001704 -0.031824
4.06544 5.54865 4.55465 0.011341 0.002630 0.002651
2.67530 3.14784 4.56605 0.016708 0.005477 -0.001759
12.38049 5.54825 4.56920 0.000540 -0.001022 -0.015253
6.84500 0.75380 4.58806 0.002294 0.002075 -0.017514
10.99946 7.95407 4.58299 -0.000048 -0.002681 -0.017980
4.06982 0.75595 4.58185 -0.003310 -0.006344 -0.018275
13.77148 7.95998 4.57949 -0.003695 -0.011535 -0.004198
9.61844 5.55009 4.57186 -0.010779 -0.001908 -0.012577
8.24020 3.14793 4.57492 -0.013549 0.008851 -0.000383
6.84090 5.55183 4.56317 -0.004846 -0.006853 0.021740
11.00056 3.14266 4.58447 -0.020971 0.019962 -0.005847
8.22820 7.96711 4.56885 0.001466 -0.024421 0.000560
1.29551 0.75002 4.58910 -0.000118 -0.008678 -0.018237
5.45692 7.94235 4.60443 -0.000384 -0.023920 0.005598
9.61708 0.74782 4.59464 -0.006551 0.001516 -0.014351
6.84752 3.92843 6.84690 0.034248 0.012941 0.065585
5.45205 1.53777 6.88407 0.016042 0.021418 -0.018799
4.04464 3.92587 6.82839 0.029487 -0.023797 -0.008793
8.22843 1.54139 6.89229 -0.006244 0.018673 0.006045
5.45055 6.33523 6.86890 -0.025278 -0.051314 0.094463
15.14980 8.74888 6.89640 -0.002717 0.001785 -0.007939
13.74937 6.35229 6.83979 -0.010275 -0.001280 0.005740
12.38116 8.75043 6.88767 -0.005028 0.002582 -0.013293
2.67485 1.53964 6.88335 0.003165 -0.007008 -0.015121
12.37391 3.94472 6.87780 -0.008523 -0.002456 -0.016221
10.99534 1.54394 6.89679 -0.010305 0.005280 -0.023941
9.61934 3.94431 6.88677 -0.067473 0.004791 0.063154
9.61296 8.75194 6.88299 -0.011146 -0.018647 -0.027569
8.24076 6.36245 6.83304 -0.040690 -0.133085 0.220382
6.84356 8.75196 6.89188 0.006090 -0.012157 -0.030279
10.99735 6.35042 6.88189 -0.002446 -0.008227 -0.037010
8.39345 3.47229 9.53998 0.599416 -0.823709 2.310474
8.12690 5.29078 8.79159 0.235965 -0.419575 1.451595
5.51652 4.86285 9.62089 -0.158287 0.346042 0.216855
4.74079 6.23574 9.61233 0.032718 -0.268976 0.079223
7.86264 5.40593 9.81245 -0.349418 1.721392 0.006869
4.77957 5.35981 9.17410 0.114864 0.281080 -0.090375
8.59624 3.35391 10.58418 -0.349257 -1.444368 -2.135571
6.28138 4.47370 11.30638 1.871860 -0.890733 0.578019
7.78381 4.53346 11.27176 -1.872213 1.752230 -2.462030
-----------------------------------------------------------------------------------
total drift: -0.000271 -0.000064 -0.004398
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.0864161350 eV
energy without entropy= -454.0860329353 energy(sigma->0) = -454.08628840
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.201 7.791
5 0.375 0.214 7.203 7.792
6 0.376 0.214 7.202 7.792
7 0.375 0.214 7.203 7.792
8 0.375 0.214 7.202 7.791
9 0.376 0.215 7.201 7.791
10 0.374 0.213 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.375 0.213 7.203 7.791
13 0.376 0.214 7.202 7.791
14 0.375 0.214 7.202 7.791
15 0.375 0.214 7.201 7.791
16 0.375 0.213 7.203 7.791
17 0.365 0.273 7.197 7.835
18 0.366 0.273 7.196 7.835
19 0.365 0.272 7.198 7.835
20 0.365 0.274 7.198 7.837
21 0.365 0.273 7.197 7.835
22 0.366 0.273 7.197 7.836
23 0.365 0.273 7.199 7.837
24 0.366 0.274 7.196 7.835
25 0.365 0.273 7.198 7.836
26 0.365 0.273 7.198 7.836
27 0.366 0.274 7.197 7.837
28 0.365 0.273 7.198 7.836
29 0.365 0.273 7.196 7.834
30 0.366 0.273 7.197 7.835
31 0.366 0.273 7.197 7.836
32 0.365 0.273 7.197 7.835
33 0.366 0.274 7.197 7.837
34 0.366 0.274 7.199 7.839
35 0.366 0.275 7.195 7.837
36 0.366 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 0.272 7.197 7.835
40 0.365 0.273 7.197 7.836
41 0.366 0.273 7.199 7.837
42 0.366 0.273 7.198 7.837
43 0.366 0.274 7.197 7.837
44 0.366 0.273 7.199 7.838
45 0.365 0.273 7.201 7.839
46 0.365 0.273 7.197 7.836
47 0.365 0.274 7.191 7.830
48 0.365 0.273 7.198 7.836
49 0.375 0.216 7.216 7.807
50 0.375 0.214 7.204 7.792
51 0.369 0.213 7.211 7.793
52 0.376 0.216 7.202 7.793
53 0.359 0.217 7.199 7.774
54 0.374 0.212 7.207 7.793
55 0.376 0.214 7.209 7.799
56 0.376 0.215 7.202 7.792
57 0.375 0.215 7.202 7.792
58 0.375 0.214 7.204 7.793
59 0.375 0.214 7.202 7.791
60 0.376 0.218 7.206 7.800
61 0.376 0.215 7.202 7.792
62 0.381 0.225 7.209 7.815
63 0.374 0.212 7.206 7.791
64 0.375 0.214 7.203 7.792
65 1.037 0.515 0.284 1.836
66 1.043 0.597 0.281 1.920
67 1.134 0.644 0.339 2.117
68 1.168 0.615 0.346 2.129
69 0.149 0.635 0.000 0.784
70 0.147 0.639 0.000 0.786
71 0.151 0.630 0.000 0.782
72 0.154 0.622 0.000 0.776
73 0.524 0.658 0.095 1.276
--------------------------------------------------
tot 29.19 21.16 462.18 512.52
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): 5617.633
User time (sec): 4528.899
System time (sec): 1088.734
Elapsed time (sec): 5624.594
Maximum memory used (kb): 213656.
Average memory used (kb): N/A
Minor page faults: 201474
Major page faults: 0
Voluntary context switches: 3640