./iterations/neb1_max2_image05_iter2_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.26 05:04:37
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 0.910 0.413 0.001- 7 2.77 1 2.77 6 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 30 2.79 28 2.79
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- 15 2.77 2 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 14 2.77 15 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 16 2.77 14 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- 19 2.77 36 2.77 30 2.77 21 2.77 40 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 2.77 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 17 2.77 28 2.77 22 2.77 27 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 0.244 0.246 0.080- 33 2.76 35 2.76 23 2.77 27 2.77 21 2.77 24 2.77 31 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 39 2.77 21 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 29 2.77 44 2.77 22 2.77 18 2.77 20 2.77 32 2.78
46 2.78 6 2.79 8 2.80 5 2.81
25 0.494 0.496 0.080- 43 2.76 41 2.76 18 2.77 31 2.77 26 2.77 27 2.77 42 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 32 2.76 45 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 31 2.77 28 2.77 26 2.77 20 2.77 25 2.77
33 2.78 14 2.79 16 2.79 12 2.80
28 0.994 0.745 0.080- 34 2.75 32 2.76 40 2.77 26 2.77 27 2.77 20 2.77 30 2.77 17 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 24 2.77 30 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 28 2.77 48 2.77
32 2.77 9 2.79 11 2.80 13 2.81
31 0.495 0.245 0.080- 33 2.75 42 2.77 30 2.77 21 2.77 27 2.77 22 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 2.76 30 2.77 29 2.77 23 2.77 24 2.78
47 2.78 9 2.80 4 2.80 6 2.82
33 0.329 0.328 0.157- 31 2.75 22 2.76 39 2.76 37 2.77 51 2.77 43 2.77 27 2.78 34 2.78
49 2.78 42 2.78 35 2.79 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 43 2.78 35 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 2.75 44 2.76 22 2.76 46 2.77 39 2.77 36 2.77 34 2.78
20 2.78 33 2.79 58 2.81 57 2.82
36 0.828 0.578 0.157- 18 2.75 41 2.76 55 2.77 17 2.77 35 2.77 34 2.77 20 2.77 44 2.77
38 2.77 40 2.78 58 2.81 64 2.81
37 0.578 0.078 0.158- 33 2.77 40 2.77 30 2.77 42 2.77 48 2.77 21 2.77 38 2.77 31 2.78
39 2.78 50 2.80 52 2.80 56 2.80
38 0.578 0.828 0.158- 19 2.77 45 2.77 17 2.77 40 2.77 21 2.77 41 2.77 36 2.77 39 2.77
37 2.77 61 2.80 56 2.80 64 2.80
39 0.328 0.079 0.158- 45 2.76 33 2.76 21 2.77 23 2.77 35 2.77 38 2.77 46 2.78 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 0.578 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 0.158- 29 2.76 44 2.76 31 2.77 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 2.81
44 0.828 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 2.77 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 2.76 35 2.77 39 2.78 47 2.78 24 2.78
23 2.78 57 2.79 63 2.80 59 2.81
47 0.079 0.827 0.159- 43 2.76 34 2.77 45 2.77 40 2.77 48 2.78 53 2.78 46 2.78 32 2.78
26 2.78 28 2.78 63 2.79 54 2.80
48 0.829 0.078 0.158- 40 2.76 32 2.76 46 2.76 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 2.76 52 2.76 50 2.77 60 2.77 42 2.78 33 2.78 53 2.78 43 2.80
62 2.80 51 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 0.408 0.235- 57 2.75 35 2.75 58 2.76 50 2.77 33 2.77 53 2.79 34 2.79 55 2.79
49 2.80
52 0.662 0.160 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 0.659 0.237- 47 2.78 49 2.78 54 2.79 55 2.79 51 2.79 62 2.79 63 2.79 43 2.81
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 2.79 47 2.80 48 2.80
40 2.81
55 0.909 0.661 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- 50 2.76 55 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 52 2.77 60 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 49 2.77 64 2.77 52 2.78 62 2.78 44 2.80 42 2.81
41 2.82
61 0.411 0.911 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 0.662 0.235- 66 2.29 64 2.76 61 2.76 41 2.77 63 2.77 45 2.78 60 2.78 43 2.79
53 2.79 49 2.80
63 0.161 0.911 0.237- 57 2.76 59 2.77 61 2.77 62 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 61 2.77 58 2.77 60 2.77 38 2.80 41 2.81
36 2.81
65 0.576 0.360 0.326- 71 1.18 66 1.97
66 0.454 0.553 0.305- 69 0.90 65 1.97 62 2.29 49 2.76
67 0.242 0.508 0.331- 70 0.96 68 1.55
68 0.104 0.649 0.331- 70 0.95 67 1.55
69 0.433 0.566 0.335- 66 0.90
70 0.153 0.562 0.316- 68 0.95 67 0.96
71 0.596 0.354 0.366- 65 1.18
72 0.343 0.464 0.387-
73 0.462 0.467 0.387-
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)
0.660593990 0.663011370 0.000748890
0.410834880 0.913065380 0.000589100
0.410819960 0.663135590 0.000897810
0.160698430 0.913030340 0.001141860
0.910488480 0.412906840 0.000768100
0.910943970 0.162672720 0.001111600
0.660858860 0.412944920 0.000943480
0.160849680 0.162841480 0.000639280
0.910716760 0.913027260 0.001284700
0.910380810 0.663234700 0.000663060
0.660548400 0.913018560 0.000834270
0.160695490 0.663130670 0.000777520
0.660868250 0.162758170 0.000990080
0.411060290 0.412819540 0.000862070
0.410924210 0.162750380 0.000857880
0.160768950 0.412856040 0.000561910
0.744182610 0.745777840 0.079806690
0.744515480 0.495330680 0.079929830
0.494312680 0.746042820 0.079774920
0.994110700 0.495596310 0.079327720
0.494413680 0.995675180 0.080000220
0.244453960 0.245593180 0.079642700
0.244523660 0.995984480 0.079763310
0.994696090 0.245058710 0.079879190
0.494470300 0.495640140 0.079825060
0.244176770 0.745596240 0.079945850
0.244409470 0.495361700 0.079449050
0.994476110 0.745497010 0.079955560
0.744896790 0.245048290 0.080047220
0.744274500 0.995552120 0.080181000
0.494568150 0.245479390 0.079961320
0.994912880 0.994646440 0.080601710
0.328509670 0.327616520 0.157294500
0.077691620 0.577769990 0.156783250
0.077181980 0.327695490 0.157091920
0.827689020 0.577779770 0.157286620
0.578148900 0.078452230 0.157949350
0.577874360 0.828338060 0.157777840
0.327677280 0.078643820 0.157716680
0.827585420 0.828984120 0.157664940
0.578488480 0.577945130 0.157438070
0.579334350 0.327765110 0.157536460
0.327839130 0.578080910 0.157146930
0.828454500 0.327220670 0.157879030
0.327280730 0.829626960 0.157347670
0.077719890 0.077970500 0.157989120
0.078679830 0.826905310 0.158650080
0.828501120 0.077750250 0.158205670
0.413124420 0.408841780 0.235692710
0.411688350 0.159996780 0.236934720
0.160432700 0.408449810 0.234873080
0.661942560 0.160332390 0.237254860
0.161793360 0.659391160 0.236604820
0.910841350 0.911026380 0.237417740
0.909312730 0.661384530 0.235388440
0.661033620 0.911232480 0.237085980
0.161032800 0.160183560 0.236899410
0.910584320 0.410699470 0.236733200
0.911284740 0.160683070 0.237431270
0.662176100 0.410707440 0.237154870
0.411277570 0.911350740 0.236936450
0.412007170 0.662288310 0.235300050
0.161493420 0.911340610 0.237291130
0.661161020 0.661261120 0.236915990
0.576405380 0.360186630 0.326078140
0.453996000 0.553241780 0.305403570
0.241562230 0.507755800 0.331136820
0.103718370 0.649375230 0.331009330
0.433139850 0.565908840 0.335457570
0.153493410 0.561962010 0.316122820
0.595917920 0.354245430 0.366256910
0.342791190 0.463571610 0.387486000
0.461852040 0.467273150 0.387394440
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)
0.66059399 0.66301137 0.00074889
0.41083488 0.91306538 0.00058910
0.41081996 0.66313559 0.00089781
0.16069843 0.91303034 0.00114186
0.91048848 0.41290684 0.00076810
0.91094397 0.16267272 0.00111160
0.66085886 0.41294492 0.00094348
0.16084968 0.16284148 0.00063928
0.91071676 0.91302726 0.00128470
0.91038081 0.66323470 0.00066306
0.66054840 0.91301856 0.00083427
0.16069549 0.66313067 0.00077752
0.66086825 0.16275817 0.00099008
0.41106029 0.41281954 0.00086207
0.41092421 0.16275038 0.00085788
0.16076895 0.41285604 0.00056191
0.74418261 0.74577784 0.07980669
0.74451548 0.49533068 0.07992983
0.49431268 0.74604282 0.07977492
0.99411070 0.49559631 0.07932772
0.49441368 0.99567518 0.08000022
0.24445396 0.24559318 0.07964270
0.24452366 0.99598448 0.07976331
0.99469609 0.24505871 0.07987919
0.49447030 0.49564014 0.07982506
0.24417677 0.74559624 0.07994585
0.24440947 0.49536170 0.07944905
0.99447611 0.74549701 0.07995556
0.74489679 0.24504829 0.08004722
0.74427450 0.99555212 0.08018100
0.49456815 0.24547939 0.07996132
0.99491288 0.99464644 0.08060171
0.32850967 0.32761652 0.15729450
0.07769162 0.57776999 0.15678325
0.07718198 0.32769549 0.15709192
0.82768902 0.57777977 0.15728662
0.57814890 0.07845223 0.15794935
0.57787436 0.82833806 0.15777784
0.32767728 0.07864382 0.15771668
0.82758542 0.82898412 0.15766494
0.57848848 0.57794513 0.15743807
0.57933435 0.32776511 0.15753646
0.32783913 0.57808091 0.15714693
0.82845450 0.32722067 0.15787903
0.32728073 0.82962696 0.15734767
0.07771989 0.07797050 0.15798912
0.07867983 0.82690531 0.15865008
0.82850112 0.07775025 0.15820567
0.41312442 0.40884178 0.23569271
0.41168835 0.15999678 0.23693472
0.16043270 0.40844981 0.23487308
0.66194256 0.16033239 0.23725486
0.16179336 0.65939116 0.23660482
0.91084135 0.91102638 0.23741774
0.90931273 0.66138453 0.23538844
0.66103362 0.91123248 0.23708598
0.16103280 0.16018356 0.23689941
0.91058432 0.41069947 0.23673320
0.91128474 0.16068307 0.23743127
0.66217610 0.41070744 0.23715487
0.41127757 0.91135074 0.23693645
0.41200717 0.66228831 0.23530005
0.16149342 0.91134061 0.23729113
0.66116102 0.66126112 0.23691599
0.57640538 0.36018663 0.32607814
0.45399600 0.55324178 0.30540357
0.24156223 0.50775580 0.33113682
0.10371837 0.64937523 0.33100933
0.43313985 0.56590884 0.33545757
0.15349341 0.56196201 0.31612282
0.59591792 0.35424543 0.36625691
0.34279119 0.46357161 0.38748600
0.46185204 0.46727315 0.38739444
position of ions in cartesian coordinates (Angst):
10.99930845 6.36592770 0.02175706
9.61641612 8.76683034 0.01711478
8.23077766 6.36712041 0.02608355
6.84298437 8.76649391 0.03317379
12.38342167 3.96453999 0.02231516
11.00131155 1.56190802 0.03229466
9.61601442 3.96490562 0.02741037
2.68602757 1.56352837 0.01857263
15.15834463 8.76646433 0.03732363
13.76990767 6.36807201 0.01926349
12.38470511 8.76638080 0.02423756
5.45764569 6.36707317 0.02258883
8.22922104 1.56272847 0.02876421
6.84582791 3.96370178 0.02504521
5.45807357 1.56265367 0.02492348
4.07107549 3.96405223 0.01632484
12.38485873 7.16061297 2.31857687
11.00020816 4.75593548 2.32215438
9.61604500 7.16315718 2.31765387
13.76891762 4.75848594 2.30466163
11.00098904 9.56001133 2.32419938
4.07166959 2.35807182 2.31381256
8.23219826 9.56298109 2.31731657
12.38656537 2.35294009 2.32068317
8.22969803 4.75890677 2.31911056
6.84033788 7.15886933 2.32261980
5.45575539 4.75623332 2.30818656
15.15828067 7.15791657 2.32290190
9.61700804 2.35284004 2.32556484
13.77048849 9.55882977 2.32945148
6.84402952 2.35697926 2.32306924
16.54427026 9.55013385 2.34167412
5.45827895 3.14562189 4.56978468
4.06419761 5.54747950 4.55493163
2.67227204 3.14638013 4.56389924
12.37939711 5.54757341 4.56955574
6.84477429 0.75326193 4.58880965
10.99868436 7.95331791 4.58382687
4.06888286 0.75510149 4.58205002
13.77078702 7.95952108 4.58054685
9.61745261 5.54916112 4.57395573
8.23997050 3.14704859 4.57681420
6.83928131 5.55046481 4.56549741
10.99892232 3.14182112 4.58676668
8.22752309 7.96569333 4.57132939
1.29389805 0.74863658 4.58996506
5.45622274 7.93956131 4.60916755
9.61651264 0.74652184 4.59625636
6.84666221 3.92550917 6.84744180
5.45128107 1.53621488 6.88352519
4.04292181 3.92174566 6.82362957
8.22768462 1.53943725 6.89282603
5.44908789 6.33116813 6.87394080
15.14863417 8.74725281 6.89755808
13.74780965 6.35030754 6.83860202
12.38018365 8.74923169 6.88791966
2.67332376 1.53800826 6.88249935
12.37224779 3.94334585 6.87767055
10.99406011 1.54280432 6.89795116
9.61821517 3.94342237 6.88992108
9.61181916 8.75036717 6.88357545
8.23924328 6.35898522 6.83603408
6.84243141 8.75026990 6.89387976
10.99589263 6.34912261 6.88298104
8.38722434 3.45834498 9.47335658
8.10027531 5.31197101 8.87271045
5.49289439 4.87523572 9.62032344
4.74969355 6.23499981 9.61661955
7.93926449 5.43359424 9.74585165
4.81697365 5.39569861 9.18413052
8.57062316 3.40130034 10.64064678
6.37027682 4.45099962 11.25740306
7.71081172 4.48654009 11.25474302
--------------------------------------------------------------------------------------------------------
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 4608 (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 : 9008
total energy-change (2. order) : 0.4235642E+04 (-0.2539738E+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] -14345.285450
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007312 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65963912
Ewald energy TEWEN = 354036.45092647
-Hartree energ DENC = -404508.55046197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.57985042
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00109002
eigenvalues EBANDS = 2465.70013029
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4235.64155132 eV
energy without entropy = 4235.64264133 energy(sigma->0) = 4235.64191465
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10992
total energy-change (2. order) :-0.4337795E+04 (-0.3934857E+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] -14345.285450
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007312 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65963912
Ewald energy TEWEN = 354036.45092647
-Hartree energ DENC = -404508.55046197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.57985042
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00287792
eigenvalues EBANDS = -1872.09881094
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.15342197 eV
energy without entropy = -102.15629989 energy(sigma->0) = -102.15438128
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10264
total energy-change (2. order) :-0.3231461E+03 (-0.3025165E+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] -14345.285450
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007312 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65963912
Ewald energy TEWEN = 354036.45092647
-Hartree energ DENC = -404508.55046197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.57985042
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00519617
eigenvalues EBANDS = -2195.24722363
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.29951642 eV
energy without entropy = -425.30471259 energy(sigma->0) = -425.30124847
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10840
total energy-change (2. order) :-0.8412655E+01 (-0.8318202E+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] -14345.285450
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007312 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65963912
Ewald energy TEWEN = 354036.45092647
-Hartree energ DENC = -404508.55046197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.57985042
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00839702
eigenvalues EBANDS = -2203.66307964
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.71217158 eV
energy without entropy = -433.72056860 energy(sigma->0) = -433.71497059
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11496
total energy-change (2. order) :-0.3010739E+00 (-0.3000955E+00)
number of electron 674.0000009 magnetization 69.7866117
augmentation part 188.7079186 magnetization 54.5841038
DIPCOR: dipole corrections for dipol
direction 3 min pos 236,
dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem
Tr[quadrupol] -14345.285450
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007312 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10288E+02 rms(broyden)= 0.10288E+02
rms(prec ) = 0.10355E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65963912
Ewald energy TEWEN = 354036.45092647
-Hartree energ DENC = -404508.55046197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.57985042
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00846795
eigenvalues EBANDS = -2203.96422442
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.01324544 eV
energy without entropy = -434.02171338 energy(sigma->0) = -434.01606808
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9722
total energy-change (2. order) : 0.5769127E+02 (-0.1152406E+02)
number of electron 674.0000010 magnetization 66.4765062
augmentation part 198.7037254 magnetization 48.0071579
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.220422 electrons x Angstroem
Tr[quadrupol] -14335.792125
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001421 eV
added-field ion interaction 1.866609 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69989E+01 rms(broyden)= 0.69987E+01
rms(prec ) = 0.72315E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0737
1.0737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.51751458
Ewald energy TEWEN = 354036.45092647
-Hartree energ DENC = -403773.01433990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 379.13612645
PAW double counting = 52332.58316345 -50624.00556852
entropy T*S EENTRO = 0.00008561
eigenvalues EBANDS = -2801.94051418
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.32197272 eV
energy without entropy = -376.32205833 energy(sigma->0) = -376.32200126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10273
total energy-change (2. order) :-0.1861658E+03 (-0.2218737E+02)
number of electron 674.0000010 magnetization 64.0501883
augmentation part 191.9420139 magnetization 48.8823712
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -3.115842 electrons x Angstroem
Tr[quadrupol] -14356.268919
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.284027 eV
added-field ion interaction -54.275674 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10327E+02 rms(broyden)= 0.10327E+02
rms(prec ) = 0.12413E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8539
1.3957 0.3121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1299.09262675
Ewald energy TEWEN = 354036.45092647
-Hartree energ DENC = -404574.27071750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.65259970
PAW double counting = 57812.81139289 -56150.01928675
entropy T*S EENTRO = -0.01159380
eigenvalues EBANDS = -2071.14436203
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -562.48778096 eV
energy without entropy = -562.47618717 energy(sigma->0) = -562.48391637
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10247
total energy-change (2. order) : 0.5581336E+02 (-0.1063819E+02)
number of electron 674.0000010 magnetization 62.6384346
augmentation part 198.7231373 magnetization 48.1285746
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 3.184636 electrons x Angstroem
Tr[quadrupol] -14354.371314
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.296707 eV
added-field ion interaction 102.983010 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86455E+01 rms(broyden)= 0.86442E+01
rms(prec ) = 0.10788E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7497
1.6167 0.4338 0.1985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1456.33862993
Ewald energy TEWEN = 354036.45092647
-Hartree energ DENC = -404133.03811509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.48006060
PAW double counting = 60835.90907905 -59205.29040426
entropy T*S EENTRO = 0.00957863
eigenvalues EBANDS = -2584.48480766
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -506.67441900 eV
energy without entropy = -506.68399763 energy(sigma->0) = -506.67761188
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10151
total energy-change (2. order) : 0.1019497E+03 (-0.4541745E+01)
number of electron 674.0000010 magnetization 60.3883293
augmentation part 201.3082578 magnetization 49.0044911
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -1.399417 electrons x Angstroem
Tr[quadrupol] -14341.578255
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.057293 eV
added-field ion interaction -45.253565 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48201E+01 rms(broyden)= 0.48184E+01
rms(prec ) = 0.66526E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7843
1.9211 0.7267 0.3520 0.1373
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1308.34146888
Ewald energy TEWEN = 354036.45092647
-Hartree energ DENC = -403893.89298726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.72323651
PAW double counting = 62015.05047125 -60396.66649265
entropy T*S EENTRO = -0.04088777
eigenvalues EBANDS = -2562.64109673
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.72472797 eV
energy without entropy = -404.68384021 energy(sigma->0) = -404.71109872
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10621
total energy-change (2. order) :-0.2414704E+02 (-0.5809344E+01)
number of electron 674.0000010 magnetization 58.2688688
augmentation part 199.4307180 magnetization 43.6249255
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 1.572933 electrons x Angstroem
Tr[quadrupol] -14358.029191
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.072382 eV
added-field ion interaction 64.943830 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59578E+01 rms(broyden)= 0.59575E+01
rms(prec ) = 0.76325E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7405
2.1483 0.8102 0.3439 0.2805 0.1194
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1418.52377552
Ewald energy TEWEN = 354036.45092647
-Hartree energ DENC = -404212.76668791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.44696096
PAW double counting = 62696.22380574 -61079.74153079
entropy T*S EENTRO = -0.01949669
eigenvalues EBANDS = -2374.94015567
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.87176906 eV
energy without entropy = -428.85227237 energy(sigma->0) = -428.86527017
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9633
total energy-change (2. order) : 0.4575371E+02 (-0.1165053E+01)
number of electron 674.0000010 magnetization 57.6089163
augmentation part 200.5459914 magnetization 42.8469400
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.117593 electrons x Angstroem
Tr[quadrupol] -14354.708271
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000405 eV
added-field ion interaction 2.048388 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35717E+01 rms(broyden)= 0.35716E+01
rms(prec ) = 0.41204E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6879
1.9211 0.7663 0.7663 0.2753 0.2753 0.1228
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.70031066
Ewald energy TEWEN = 354036.45092647
-Hartree energ DENC = -404227.37329256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.49711966
PAW double counting = 63381.16608838 -61770.22495542
entropy T*S EENTRO = 0.00194288
eigenvalues EBANDS = -2249.28683463
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.11806124 eV
energy without entropy = -383.12000412 energy(sigma->0) = -383.11870887
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10238
total energy-change (2. order) : 0.7544592E+01 (-0.7997666E+00)
number of electron 674.0000010 magnetization 56.5455432
augmentation part 201.1247078 magnetization 40.3728701
DIPCOR: dipole corrections for dipol
direction 3 min pos 242,
dipolmoment 0.000000 0.000000 0.317980 electrons x Angstroem
Tr[quadrupol] -14350.763381
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002958 eV
added-field ion interaction -1.102180 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27530E+01 rms(broyden)= 0.27529E+01
rms(prec ) = 0.35611E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6542
1.9167 0.7603 0.7603 0.4767 0.2721 0.2721 0.1213
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.54718898
Ewald energy TEWEN = 354036.45092647
-Hartree energ DENC = -404127.91680220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.59819746
PAW double counting = 62823.76416450 -61204.73551474
entropy T*S EENTRO = -0.00220388
eigenvalues EBANDS = -2348.23005891
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.57346901 eV
energy without entropy = -375.57126513 energy(sigma->0) = -375.57273438
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10384
total energy-change (2. order) : 0.6323274E+00 (-0.4498998E+00)
number of electron 674.0000010 magnetization 55.2167535
augmentation part 201.0371694 magnetization 39.2735979
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.128934 electrons x Angstroem
Tr[quadrupol] -14348.759445
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000486 eV
added-field ion interaction 0.707167 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18684E+01 rms(broyden)= 0.18684E+01
rms(prec ) = 0.21689E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6413
1.9994 0.7893 0.7893 0.6807 0.2727 0.2727 0.1216 0.2049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.35900823
Ewald energy TEWEN = 354036.45092647
-Hartree energ DENC = -404094.01017422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.93886689
PAW double counting = 62770.78030240 -61149.36463320
entropy T*S EENTRO = -0.00829222
eigenvalues EBANDS = -2383.03777928
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.94114163 eV
energy without entropy = -374.93284941 energy(sigma->0) = -374.93837756
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10318
total energy-change (2. order) :-0.1204837E+01 (-0.2183428E+00)
number of electron 674.0000010 magnetization 53.6846822
augmentation part 200.9147466 magnetization 37.3944266
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.204776 electrons x Angstroem
Tr[quadrupol] -14348.558615
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001227 eV
added-field ion interaction 0.098815 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13041E+01 rms(broyden)= 0.13040E+01
rms(prec ) = 0.14661E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6130
2.0262 0.8285 0.8285 0.5216 0.4156 0.2851 0.2851 0.1216 0.2051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.74991559
Ewald energy TEWEN = 354036.45092647
-Hartree energ DENC = -404095.23082653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.57101569
PAW double counting = 62950.97006493 -61330.55003659
entropy T*S EENTRO = -0.01330206
eigenvalues EBANDS = -2379.04436983
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.14597900 eV
energy without entropy = -376.13267695 energy(sigma->0) = -376.14154499
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10260
total energy-change (2. order) :-0.3855171E+01 (-0.9544882E-01)
number of electron 674.0000010 magnetization 50.8690038
augmentation part 200.8659910 magnetization 34.4066689
DIPCOR: dipole corrections for dipol
direction 3 min pos 242,
dipolmoment 0.000000 0.000000 -0.221119 electrons x Angstroem
Tr[quadrupol] -14349.112421
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001430 eV
added-field ion interaction 0.766440 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11215E+01 rms(broyden)= 0.11215E+01
rms(prec ) = 0.13020E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6997
2.0957 1.0190 1.0190 0.6696 0.6696 0.6571 0.2730 0.2730 0.1216 0.1989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.41733674
Ewald energy TEWEN = 354036.45092647
-Hartree energ DENC = -404112.80742611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.75006824
PAW double counting = 63029.59641910 -61409.76464491
entropy T*S EENTRO = -0.00268844
eigenvalues EBANDS = -2362.59177479
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.00115038 eV
energy without entropy = -379.99846195 energy(sigma->0) = -380.00025424
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11152
total energy-change (2. order) :-0.5031568E+01 (-0.2028543E+00)
number of electron 674.0000010 magnetization 48.0129806
augmentation part 200.6324766 magnetization 32.4364693
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.091729 electrons x Angstroem
Tr[quadrupol] -14350.126183
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000246 eV
added-field ion interaction 0.044264 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11120E+01 rms(broyden)= 0.11120E+01
rms(prec ) = 0.12007E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7058
2.2013 1.1036 1.1036 0.8883 0.6709 0.6709 0.2751 0.2751 0.1216 0.1987
0.2551
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.69634502
Ewald energy TEWEN = 354036.45092647
-Hartree energ DENC = -404150.92977172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.65490224
PAW double counting = 63113.60388050 -61494.29009806
entropy T*S EENTRO = 0.00472405
eigenvalues EBANDS = -2325.17426045
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.03271863 eV
energy without entropy = -385.03744268 energy(sigma->0) = -385.03429331
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10731
total energy-change (2. order) :-0.3558613E+01 (-0.1189831E+00)
number of electron 674.0000010 magnetization 45.8992806
augmentation part 200.4733519 magnetization 30.8207431
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.042829 electrons x Angstroem
Tr[quadrupol] -14350.797878
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000054 eV
added-field ion interaction 0.020667 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79985E+00 rms(broyden)= 0.79983E+00
rms(prec ) = 0.85681E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7002
2.1053 1.5040 0.9380 0.9380 0.6313 0.6313 0.5392 0.1216 0.2731 0.2731
0.1970 0.2500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.67294064
Ewald energy TEWEN = 354036.45092647
-Hartree energ DENC = -404176.53796043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.24506493
PAW double counting = 63128.80743508 -61509.42665279
entropy T*S EENTRO = -0.00281579
eigenvalues EBANDS = -2300.75090333
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.59133189 eV
energy without entropy = -388.58851610 energy(sigma->0) = -388.59039330
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10441
total energy-change (2. order) :-0.2667702E+01 (-0.6638671E-01)
number of electron 674.0000010 magnetization 43.2171118
augmentation part 200.4292885 magnetization 28.5893752
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.069192 electrons x Angstroem
Tr[quadrupol] -14350.776623
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000140 eV
added-field ion interaction 0.033389 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66860E+00 rms(broyden)= 0.66859E+00
rms(prec ) = 0.73110E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7296
2.1138 2.1138 0.8321 0.8321 0.7079 0.7079 0.6700 0.4062 0.2728 0.2728
0.1216 0.1976 0.2360
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.68557596
Ewald energy TEWEN = 354036.45092647
-Hartree energ DENC = -404176.74237772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.69774617
PAW double counting = 63010.11782350 -61389.38027775
entropy T*S EENTRO = 0.00010448
eigenvalues EBANDS = -2303.03918810
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.25903367 eV
energy without entropy = -391.25913815 energy(sigma->0) = -391.25906850
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11435
total energy-change (2. order) :-0.3827045E+01 (-0.1023467E+00)
number of electron 674.0000010 magnetization 41.5859046
augmentation part 200.3729231 magnetization 28.0258471
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.103317 electrons x Angstroem
Tr[quadrupol] -14350.564132
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000312 eV
added-field ion interaction -3.340998 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61195E+00 rms(broyden)= 0.61194E+00
rms(prec ) = 0.66007E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7205
2.1673 2.1673 0.8596 0.8596 0.7685 0.7685 0.5811 0.5811 0.2733 0.2733
0.1216 0.2476 0.1972 0.2210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.31101715
Ewald energy TEWEN = 354036.45092647
-Hartree energ DENC = -404177.58101375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.25614825
PAW double counting = 62881.37301999 -61259.02921032
entropy T*S EENTRO = -0.01541310
eigenvalues EBANDS = -2301.80218680
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.08607881 eV
energy without entropy = -395.07066571 energy(sigma->0) = -395.08094111
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10792
total energy-change (2. order) :-0.1892781E+01 (-0.3707089E-01)
number of electron 674.0000010 magnetization 40.5940815
augmentation part 200.3495478 magnetization 27.8562771
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.090656 electrons x Angstroem
Tr[quadrupol] -14350.767922
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000240 eV
added-field ion interaction -4.283987 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57572E+00 rms(broyden)= 0.57571E+00
rms(prec ) = 0.59429E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7002
2.1468 2.1468 0.9138 0.9138 0.8005 0.8005 0.5870 0.5870 0.1216 0.2755
0.2755 0.2554 0.2554 0.1975 0.2266
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.36809976
Ewald energy TEWEN = 354036.45092647
-Hartree energ DENC = -404180.10625149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.95847671
PAW double counting = 62849.21790387 -61226.36814826
entropy T*S EENTRO = -0.02132139
eigenvalues EBANDS = -2299.42917850
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.97885951 eV
energy without entropy = -396.95753811 energy(sigma->0) = -396.97175238
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10533
total energy-change (2. order) :-0.5527901E+00 (-0.1258181E-01)
number of electron 674.0000010 magnetization 37.6478678
augmentation part 200.3443118 magnetization 25.4036598
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.079942 electrons x Angstroem
Tr[quadrupol] -14350.918981
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000187 eV
added-field ion interaction -4.254741 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56167E+00 rms(broyden)= 0.56167E+00
rms(prec ) = 0.57886E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7522
2.2640 2.2640 1.2457 1.2457 0.7611 0.7611 0.6372 0.5687 0.5687 0.3978
0.2732 0.2732 0.1216 0.2432 0.1975 0.2118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.39739873
Ewald energy TEWEN = 354036.45092647
-Hartree energ DENC = -404181.88144494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.65220581
PAW double counting = 62844.78943405 -61221.85583713
entropy T*S EENTRO = -0.02291579
eigenvalues EBANDS = -2298.01205015
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.53164965 eV
energy without entropy = -397.50873386 energy(sigma->0) = -397.52401105
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12163
total energy-change (2. order) :-0.2204235E+01 (-0.6359113E-01)
number of electron 674.0000010 magnetization 30.9355243
augmentation part 200.3230394 magnetization 19.8641979
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.095053 electrons x Angstroem
Tr[quadrupol] -14351.202335
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000264 eV
added-field ion interaction -5.342592 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53729E+00 rms(broyden)= 0.53728E+00
rms(prec ) = 0.56201E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8454
3.5518 2.4035 1.4155 1.4155 0.7541 0.7541 0.8069 0.5925 0.5925 0.4821
0.1216 0.2735 0.2735 0.2848 0.2438 0.1975 0.2092
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.30947064
Ewald energy TEWEN = 354036.45092647
-Hartree energ DENC = -404186.42191375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.13521857
PAW double counting = 62809.24757255 -61185.99248043
entropy T*S EENTRO = -0.01835861
eigenvalues EBANDS = -2293.39695362
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.73588488 eV
energy without entropy = -399.71752627 energy(sigma->0) = -399.72976534
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14113
total energy-change (2. order) :-0.4516368E+01 (-0.2352033E+00)
number of electron 674.0000010 magnetization 24.7604568
augmentation part 200.2013340 magnetization 15.8667639
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.145612 electrons x Angstroem
Tr[quadrupol] -14351.630758
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000620 eV
added-field ion interaction -7.315444 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62901E+00 rms(broyden)= 0.62900E+00
rms(prec ) = 0.71546E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9705
6.1108 2.2860 1.5151 1.5151 0.7804 0.7804 0.8577 0.5819 0.5819 0.5472
0.1216 0.2735 0.2735 0.3331 0.2700 0.2362 0.1976 0.2065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.33626329
Ewald energy TEWEN = 354036.45092647
-Hartree energ DENC = -404192.14036107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.08214878
PAW double counting = 62673.24835775 -61048.63271550
entropy T*S EENTRO = -0.00805447
eigenvalues EBANDS = -2288.53945190
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.25225333 eV
energy without entropy = -404.24419887 energy(sigma->0) = -404.24956851
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13801
total energy-change (2. order) :-0.2689993E+01 (-0.1581605E+00)
number of electron 674.0000010 magnetization 21.3146440
augmentation part 200.0328834 magnetization 14.8980881
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.159436 electrons x Angstroem
Tr[quadrupol] -14352.232784
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000744 eV
added-field ion interaction -6.582831 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64325E+00 rms(broyden)= 0.64324E+00
rms(prec ) = 0.71639E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0062
7.3539 2.2971 1.5853 1.5853 0.7903 0.7903 0.8215 0.5676 0.5676 0.5580
0.3757 0.2735 0.2735 0.1216 0.3146 0.2419 0.2118 0.1971 0.1920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.06875273
Ewald energy TEWEN = 354036.45092647
-Hartree energ DENC = -404196.58291391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.16504841
PAW double counting = 62566.03742795 -60940.45951975
entropy T*S EENTRO = -0.02434917
eigenvalues EBANDS = -2286.54825216
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.94224613 eV
energy without entropy = -406.91789696 energy(sigma->0) = -406.93412974
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12040
total energy-change (2. order) :-0.1166559E+01 (-0.4324043E-01)
number of electron 674.0000010 magnetization 19.0797053
augmentation part 199.9783598 magnetization 14.2417377
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.168737 electrons x Angstroem
Tr[quadrupol] -14352.602076
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000833 eV
added-field ion interaction -5.959990 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57956E+00 rms(broyden)= 0.57955E+00
rms(prec ) = 0.62333E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9915
7.8096 2.3151 1.6218 1.6218 0.7960 0.7960 0.7937 0.5597 0.5597 0.5385
0.3483 0.3483 0.2736 0.2736 0.1216 0.2317 0.2317 0.1950 0.1975 0.1975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.69150376
Ewald energy TEWEN = 354036.45092647
-Hartree energ DENC = -404192.95947261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.10495840
PAW double counting = 62522.60744228 -60896.89954703
entropy T*S EENTRO = -0.02982520
eigenvalues EBANDS = -2291.02542417
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.10880479 eV
energy without entropy = -408.07897958 energy(sigma->0) = -408.09886305
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11048
total energy-change (2. order) :-0.9161964E+00 (-0.1409131E-01)
number of electron 674.0000010 magnetization 17.4243405
augmentation part 199.9712223 magnetization 13.6702849
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.192565 electrons x Angstroem
Tr[quadrupol] -14352.660627
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001085 eV
added-field ion interaction -6.227071 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57733E+00 rms(broyden)= 0.57733E+00
rms(prec ) = 0.62198E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9727
8.0273 2.3223 1.6468 1.6468 0.7990 0.7990 0.7926 0.5754 0.5754 0.5464
0.3074 0.3074 0.1216 0.2734 0.2734 0.2985 0.2985 0.2397 0.1974 0.2084
0.1703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.42417151
Ewald energy TEWEN = 354036.45092647
-Hartree energ DENC = -404186.14251232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.20197214
PAW double counting = 62494.63640274 -60868.97327520
entropy T*S EENTRO = -0.02780348
eigenvalues EBANDS = -2297.54551636
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.02500119 eV
energy without entropy = -408.99719771 energy(sigma->0) = -409.01573336
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10645
total energy-change (2. order) :-0.4901490E+00 (-0.5599136E-02)
number of electron 674.0000010 magnetization 12.6354919
augmentation part 199.9744529 magnetization 9.6223134
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.212567 electrons x Angstroem
Tr[quadrupol] -14352.645447
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001322 eV
added-field ion interaction -6.873861 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58064E+00 rms(broyden)= 0.58063E+00
rms(prec ) = 0.62895E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0446
9.0946 2.3063 1.7546 1.7546 0.8028 0.8028 0.7198 0.7198 0.8290 0.5967
0.5967 0.5579 0.3966 0.2735 0.2735 0.1216 0.3207 0.2467 0.2387 0.1976
0.2063 0.1706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.77714465
Ewald energy TEWEN = 354036.45092647
-Hartree energ DENC = -404180.56916233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.69073126
PAW double counting = 62479.23403118 -60853.68868321
entropy T*S EENTRO = -0.02275558
eigenvalues EBANDS = -2302.33801597
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.51515021 eV
energy without entropy = -409.49239463 energy(sigma->0) = -409.50756502
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12610
total energy-change (2. order) :-0.5569937E+00 (-0.2365910E-01)
number of electron 674.0000010 magnetization 7.2059954
augmentation part 200.0028224 magnetization 5.6390116
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.227901 electrons x Angstroem
Tr[quadrupol] -14352.665329
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001520 eV
added-field ion interaction -6.009802 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50048E+00 rms(broyden)= 0.50048E+00
rms(prec ) = 0.52920E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1611
11.3835 2.1472 2.0868 2.0868 0.9539 0.9539 0.7990 0.7990 0.8764 0.5999
0.5999 0.5296 0.5296 0.3476 0.2735 0.2735 0.1216 0.2868 0.2459 0.2378
0.1976 0.2067 0.1698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.64100605
Ewald energy TEWEN = 354036.45092647
-Hartree energ DENC = -404166.96126588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.99264487
PAW double counting = 62460.02215199 -60835.03072171
entropy T*S EENTRO = 0.00650007
eigenvalues EBANDS = -2316.14401908
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.07214390 eV
energy without entropy = -410.07864397 energy(sigma->0) = -410.07431059
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12573
total energy-change (2. order) :-0.6239973E+00 (-0.1890603E-01)
number of electron 674.0000010 magnetization 5.1642283
augmentation part 200.0826653 magnetization 4.3633480
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.220005 electrons x Angstroem
Tr[quadrupol] -14352.605253
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001416 eV
added-field ion interaction -3.832322 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44082E+00 rms(broyden)= 0.44081E+00
rms(prec ) = 0.47280E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2177
13.2431 2.3440 2.3440 1.9821 0.8803 0.8803 0.8149 0.8149 0.8714 0.6393
0.6393 0.5701 0.5701 0.3896 0.2735 0.2735 0.1216 0.3142 0.2473 0.2425
0.2067 0.1975 0.1941 0.1698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.81858922
Ewald energy TEWEN = 354036.45092647
-Hartree energ DENC = -404145.79777724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.09228384
PAW double counting = 62484.31825374 -60860.63099742
entropy T*S EENTRO = 0.00569461
eigenvalues EBANDS = -2337.90374776
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.69614122 eV
energy without entropy = -410.70183583 energy(sigma->0) = -410.69803943
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11215
total energy-change (2. order) :-0.5521700E+00 (-0.7223747E-02)
number of electron 674.0000010 magnetization 4.5515845
augmentation part 200.1365872 magnetization 4.1348465
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.210541 electrons x Angstroem
Tr[quadrupol] -14352.221269
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001297 eV
added-field ion interaction -4.295645 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30324E+00 rms(broyden)= 0.30323E+00
rms(prec ) = 0.32539E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2979
15.6167 2.3638 2.3638 1.9694 0.9014 0.9014 0.9440 0.9440 0.7664 0.7664
0.6618 0.5688 0.5688 0.5438 0.3621 0.2735 0.2735 0.1216 0.3029 0.2498
0.2375 0.1976 0.2066 0.1726 0.1697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.35538571
Ewald energy TEWEN = 354036.45092647
-Hartree energ DENC = -404126.71851510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.22229073
PAW double counting = 62547.06264549 -60924.76441918
entropy T*S EENTRO = 0.00190605
eigenvalues EBANDS = -2354.80916471
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.24831123 eV
energy without entropy = -411.25021728 energy(sigma->0) = -411.24894658
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10676
total energy-change (2. order) :-0.9566577E+00 (-0.5452120E-02)
number of electron 674.0000010 magnetization 3.2858101
augmentation part 200.1818831 magnetization 2.8767737
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.199211 electrons x Angstroem
Tr[quadrupol] -14351.776371
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001161 eV
added-field ion interaction -4.658855 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27262E+00 rms(broyden)= 0.27262E+00
rms(prec ) = 0.29347E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4124
18.8977 2.3061 2.3061 1.9837 1.1571 1.1571 1.0411 1.0411 0.7653 0.7653
0.5877 0.5877 0.6120 0.6120 0.3945 0.2735 0.2735 0.1216 0.3217 0.2902
0.2485 0.2377 0.1976 0.2067 0.1707 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.99231152
Ewald energy TEWEN = 354036.45092647
-Hartree energ DENC = -404108.76764209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.10217669
PAW double counting = 62556.84118766 -60935.00043764
entropy T*S EENTRO = 0.00148029
eigenvalues EBANDS = -2371.77560512
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.20496893 eV
energy without entropy = -412.20644922 energy(sigma->0) = -412.20546236
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11283
total energy-change (2. order) :-0.9128305E+00 (-0.8107800E-02)
number of electron 674.0000010 magnetization 3.6606766
augmentation part 200.2515779 magnetization 3.3673351
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.171155 electrons x Angstroem
Tr[quadrupol] -14351.162946
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000857 eV
added-field ion interaction -2.981395 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21425E+00 rms(broyden)= 0.21425E+00
rms(prec ) = 0.24314E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4605
20.5963 2.3243 2.3243 1.8674 1.4730 1.4730 1.0374 1.0374 0.7728 0.7728
0.5950 0.5950 0.6034 0.6034 0.5421 0.3631 0.2735 0.2735 0.1216 0.3078
0.2529 0.2455 0.2369 0.1976 0.2066 0.1707 0.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.67007523
Ewald energy TEWEN = 354036.45092647
-Hartree energ DENC = -404078.82801178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.94382760
PAW double counting = 62557.63761368 -60936.21972191
entropy T*S EENTRO = 0.00204868
eigenvalues EBANDS = -2402.72519068
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.11779941 eV
energy without entropy = -413.11984809 energy(sigma->0) = -413.11848230
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10561
total energy-change (2. order) :-0.5694736E+00 (-0.3645321E-02)
number of electron 674.0000010 magnetization 3.9317875
augmentation part 200.2544922 magnetization 3.4939592
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.153947 electrons x Angstroem
Tr[quadrupol] -14350.704159
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000693 eV
added-field ion interaction -1.303678 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19831E+00 rms(broyden)= 0.19831E+00
rms(prec ) = 0.22345E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4475
21.1626 2.3897 2.3897 1.6777 1.6472 1.6472 1.0014 1.0014 0.7788 0.7788
0.5986 0.5986 0.6059 0.6059 0.5794 0.3696 0.2735 0.2735 0.1216 0.3185
0.2764 0.2525 0.2354 0.1976 0.2058 0.2048 0.1706 0.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.34795538
Ewald energy TEWEN = 354036.45092647
-Hartree energ DENC = -404063.69518457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.32080672
PAW double counting = 62584.05381560 -60962.86948551
entropy T*S EENTRO = 0.00194873
eigenvalues EBANDS = -2419.24868914
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.68727300 eV
energy without entropy = -413.68922172 energy(sigma->0) = -413.68792257
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10311
total energy-change (2. order) :-0.2043852E+00 (-0.1575280E-02)
number of electron 674.0000010 magnetization 3.4804186
augmentation part 200.2565878 magnetization 2.9773583
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.141902 electrons x Angstroem
Tr[quadrupol] -14350.368644
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000589 eV
added-field ion interaction 0.068475 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15832E+00 rms(broyden)= 0.15832E+00
rms(prec ) = 0.17462E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4493
21.9512 2.4633 2.4633 1.7610 1.7610 1.4970 0.9642 0.9642 0.8004 0.8004
0.6318 0.6318 0.5901 0.5901 0.5772 0.5772 0.3684 0.2735 0.2735 0.1216
0.3055 0.2629 0.2440 0.2400 0.1976 0.2067 0.1738 0.1702 0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.72021332
Ewald energy TEWEN = 354036.45092647
-Hartree energ DENC = -404053.85920630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.09077391
PAW double counting = 62601.24442234 -60980.17546633
entropy T*S EENTRO = 0.00332694
eigenvalues EBANDS = -2430.31728182
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.89165815 eV
energy without entropy = -413.89498509 energy(sigma->0) = -413.89276713
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10308
total energy-change (2. order) :-0.1227055E+00 (-0.7654296E-03)
number of electron 674.0000010 magnetization 2.4126153
augmentation part 200.2690811 magnetization 1.9849206
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.105078 electrons x Angstroem
Tr[quadrupol] -14349.805123
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000323 eV
added-field ion interaction -4.024998 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14723E+00 rms(broyden)= 0.14723E+00
rms(prec ) = 0.16809E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4501
22.6904 2.5170 2.5170 1.7539 1.7539 1.5050 0.9615 0.9615 0.8060 0.8060
0.7991 0.7991 0.5715 0.5715 0.5875 0.5875 0.3759 0.2735 0.2735 0.1216
0.3086 0.3086 0.2518 0.2518 0.2376 0.1976 0.2066 0.1707 0.1707 0.1665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.62700650
Ewald energy TEWEN = 354036.45092647
-Hartree energ DENC = -404041.97842817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.92468243
PAW double counting = 62608.00800560 -60987.06506178
entropy T*S EENTRO = 0.00170769
eigenvalues EBANDS = -2437.93383576
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.01436370 eV
energy without entropy = -414.01607139 energy(sigma->0) = -414.01493293
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10923
total energy-change (2. order) :-0.6219637E-01 (-0.9665690E-03)
number of electron 674.0000010 magnetization 1.5628504
augmentation part 200.2929633 magnetization 1.3274312
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.067427 electrons x Angstroem
Tr[quadrupol] -14349.136295
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000133 eV
added-field ion interaction -3.789826 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11636E+00 rms(broyden)= 0.11636E+00
rms(prec ) = 0.13473E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4464
23.0486 2.6466 2.6466 1.6519 1.6519 1.6237 0.9941 0.9941 0.9422 0.9422
0.7750 0.7750 0.5803 0.5803 0.5762 0.5611 0.5611 0.3707 0.2735 0.2735
0.1216 0.3160 0.2859 0.2547 0.2405 0.2405 0.1976 0.2067 0.1711 0.1698
0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.86236848
Ewald energy TEWEN = 354036.45092647
-Hartree energ DENC = -404022.57097152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.78856932
PAW double counting = 62606.16564399 -60985.30596470
entropy T*S EENTRO = -0.00079692
eigenvalues EBANDS = -2457.41696849
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.07656007 eV
energy without entropy = -414.07576315 energy(sigma->0) = -414.07629443
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11097
total energy-change (2. order) :-0.8624055E-01 (-0.9062009E-03)
number of electron 674.0000010 magnetization 1.2108926
augmentation part 200.3057869 magnetization 1.1261788
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.046968 electrons x Angstroem
Tr[quadrupol] -14348.505305
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000065 eV
added-field ion interaction -2.920210 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84586E-01 rms(broyden)= 0.84584E-01
rms(prec ) = 0.91405E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4318
23.2069 2.7496 2.7496 1.6792 1.6792 1.5340 1.0163 1.0163 1.0046 1.0046
0.7700 0.7700 0.5910 0.5910 0.6194 0.5580 0.5580 0.4524 0.3668 0.2735
0.2735 0.1216 0.3052 0.2823 0.2479 0.2479 0.2378 0.1976 0.2067 0.1710
0.1699 0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.73205275
Ewald energy TEWEN = 354036.45092647
-Hartree energ DENC = -404003.63770460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.66098444
PAW double counting = 62604.93501486 -60984.03540075
entropy T*S EENTRO = -0.00152241
eigenvalues EBANDS = -2477.21778469
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.16280062 eV
energy without entropy = -414.16127821 energy(sigma->0) = -414.16229315
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10550
total energy-change (2. order) :-0.1222945E+00 (-0.3486698E-03)
number of electron 674.0000010 magnetization 0.9487378
augmentation part 200.3068554 magnetization 0.9205543
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.036690 electrons x Angstroem
Tr[quadrupol] -14348.117242
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000039 eV
added-field ion interaction -2.281157 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72168E-01 rms(broyden)= 0.72167E-01
rms(prec ) = 0.76853E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4426
23.5174 2.8852 2.8852 1.7822 1.7822 1.3062 1.1871 1.1871 1.0287 1.0287
0.7884 0.7884 0.7439 0.7439 0.5841 0.5841 0.5872 0.5872 0.3740 0.2735
0.2735 0.1216 0.3375 0.3114 0.2724 0.2520 0.2404 0.2404 0.1976 0.2067
0.1710 0.1698 0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.37113078
Ewald energy TEWEN = 354036.45092647
-Hartree energ DENC = -403992.54773627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.52555933
PAW double counting = 62607.74237533 -60986.78514730
entropy T*S EENTRO = -0.00131231
eigenvalues EBANDS = -2488.99152452
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.28509517 eV
energy without entropy = -414.28378286 energy(sigma->0) = -414.28465773
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10943
total energy-change (2. order) :-0.7930227E-01 (-0.3502241E-03)
number of electron 674.0000010 magnetization 0.6556449
augmentation part 200.3084946 magnetization 0.6589237
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.022080 electrons x Angstroem
Tr[quadrupol] -14347.685707
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000014 eV
added-field ion interaction -1.306892 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79669E-01 rms(broyden)= 0.79668E-01
rms(prec ) = 0.87357E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4436
23.7741 3.4949 2.5886 1.9787 1.9787 1.3359 1.3359 1.0221 1.0221 1.0696
0.7885 0.7885 0.8463 0.8463 0.5832 0.5832 0.5907 0.5907 0.3863 0.3604
0.2735 0.2735 0.1216 0.3111 0.2791 0.2514 0.2431 0.2387 0.1976 0.2067
0.2164 0.1710 0.1698 0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.34542082
Ewald energy TEWEN = 354036.45092647
-Hartree energ DENC = -403979.78145678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.43491062
PAW double counting = 62611.49788266 -60990.47496279
entropy T*S EENTRO = -0.00099187
eigenvalues EBANDS = -2502.78675988
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.36439744 eV
energy without entropy = -414.36340557 energy(sigma->0) = -414.36406681
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11426
total energy-change (2. order) :-0.4593278E-01 (-0.4565778E-03)
number of electron 674.0000010 magnetization 0.3888064
augmentation part 200.3092522 magnetization 0.4220622
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.006957 electrons x Angstroem
Tr[quadrupol] -14347.189088
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.391051 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66657E-01 rms(broyden)= 0.66656E-01
rms(prec ) = 0.74738E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4505
23.9090 4.0169 2.3069 2.0650 2.0650 2.0963 1.2187 1.0279 1.0279 0.9931
0.9931 0.7851 0.7851 0.7919 0.5834 0.5834 0.6008 0.6008 0.5387 0.3740
0.2735 0.2735 0.1216 0.3369 0.3094 0.2744 0.2509 0.2411 0.2404 0.1976
0.2067 0.1662 0.1698 0.1711 0.1718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.26127448
Ewald energy TEWEN = 354036.45092647
-Hartree energ DENC = -403965.28844438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.38251844
PAW double counting = 62612.01395947 -60990.87551341
entropy T*S EENTRO = -0.00056976
eigenvalues EBANDS = -2518.30511483
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.41033022 eV
energy without entropy = -414.40976045 energy(sigma->0) = -414.41014029
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12004
total energy-change (2. order) :-0.6978080E-01 (-0.6820266E-03)
number of electron 674.0000010 magnetization 0.1836988
augmentation part 200.3085711 magnetization 0.2367397
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.002687 electrons x Angstroem
Tr[quadrupol] -14346.626246
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.134995 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45751E-01 rms(broyden)= 0.45749E-01
rms(prec ) = 0.48351E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4531
23.9604 4.2469 2.4543 2.4543 2.0818 2.0818 1.0262 1.0262 1.1587 1.1587
1.1106 0.7839 0.7839 0.5837 0.5837 0.6839 0.6839 0.6453 0.6453 0.4036
0.3715 0.2735 0.2735 0.1216 0.3198 0.3088 0.2727 0.2509 0.2406 0.2406
0.1976 0.2067 0.1663 0.1709 0.1702 0.1689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.51733215
Ewald energy TEWEN = 354036.45092647
-Hartree energ DENC = -403949.72785748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.32260289
PAW double counting = 62607.36392449 -60986.04231747
entropy T*S EENTRO = -0.00034420
eigenvalues EBANDS = -2534.31501118
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.48011102 eV
energy without entropy = -414.47976681 energy(sigma->0) = -414.47999628
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11861
total energy-change (2. order) :-0.1022250E+00 (-0.6794125E-03)
number of electron 674.0000010 magnetization 0.0643228
augmentation part 200.3045545 magnetization 0.1204260
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.005813 electrons x Angstroem
Tr[quadrupol] -14346.233907
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.274704 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48188E-01 rms(broyden)= 0.48187E-01
rms(prec ) = 0.56709E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4534
23.9808 4.9840 2.6137 2.1499 2.1499 1.8419 1.3318 1.3318 1.0261 1.0261
1.1693 0.7848 0.7848 0.7943 0.7943 0.5819 0.5819 0.5912 0.5912 0.5379
0.3908 0.3665 0.2735 0.2735 0.1216 0.3092 0.3092 0.2718 0.2512 0.2406
0.2406 0.1976 0.2067 0.1663 0.1709 0.1700 0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.37762249
Ewald energy TEWEN = 354036.45092647
-Hartree energ DENC = -403939.42775709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.22865881
PAW double counting = 62601.77307481 -60980.28982322
entropy T*S EENTRO = -0.00009188
eigenvalues EBANDS = -2544.64557974
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.58233602 eV
energy without entropy = -414.58224414 energy(sigma->0) = -414.58230539
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11478
total energy-change (2. order) :-0.4986888E-01 (-0.4130278E-03)
number of electron 674.0000010 magnetization 0.0215929
augmentation part 200.3011816 magnetization 0.0768810
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.014142 electrons x Angstroem
Tr[quadrupol] -14346.074101
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000006 eV
added-field ion interaction -0.626093 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40255E-01 rms(broyden)= 0.40254E-01
rms(prec ) = 0.45824E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4835
23.9477 6.3989 2.5551 2.4451 2.4451 1.7930 1.7930 1.0285 1.0285 1.0401
1.0401 0.7858 0.7858 0.8889 0.8889 0.5824 0.5824 0.6189 0.6189 0.6102
0.4585 0.3719 0.2735 0.2735 0.1216 0.3301 0.3082 0.2809 0.2670 0.2507
0.2406 0.2406 0.1976 0.2067 0.1663 0.1709 0.1700 0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.02622817
Ewald energy TEWEN = 354036.45092647
-Hartree energ DENC = -403935.21747932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.16744090
PAW double counting = 62602.66469747 -60981.17779072
entropy T*S EENTRO = -0.00009266
eigenvalues EBANDS = -2548.49676852
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.63220489 eV
energy without entropy = -414.63211223 energy(sigma->0) = -414.63217401
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11999
total energy-change (2. order) :-0.1009978E+00 (-0.5335727E-03)
number of electron 674.0000010 magnetization 0.0216667
augmentation part 200.2986201 magnetization 0.0649820
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.029376 electrons x Angstroem
Tr[quadrupol] -14345.964511
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000025 eV
added-field ion interaction -1.212872 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32411E-01 rms(broyden)= 0.32410E-01
rms(prec ) = 0.36555E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5130
23.8905 7.9115 2.6323 2.5706 2.5706 1.8550 1.8550 1.0267 1.0267 1.1700
1.1700 0.7852 0.7852 0.8607 0.8607 0.5831 0.5831 0.6716 0.6243 0.6243
0.5619 0.3814 0.3716 0.2735 0.2735 0.1216 0.3227 0.3085 0.2737 0.2404
0.2404 0.2504 0.2504 0.1976 0.2067 0.1663 0.1709 0.1700 0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.43942991
Ewald energy TEWEN = 354036.45092647
-Hartree energ DENC = -403932.46145550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.05310992
PAW double counting = 62606.19189146 -60984.76951855
entropy T*S EENTRO = -0.00000081
eigenvalues EBANDS = -2550.58821891
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.73320269 eV
energy without entropy = -414.73320188 energy(sigma->0) = -414.73320242
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12131
total energy-change (2. order) :-0.9212324E-01 (-0.5283277E-03)
number of electron 674.0000010 magnetization -0.0045220
augmentation part 200.2980280 magnetization 0.0255115
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.047997 electrons x Angstroem
Tr[quadrupol] -14345.892827
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000067 eV
added-field ion interaction -1.838508 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28317E-01 rms(broyden)= 0.28316E-01
rms(prec ) = 0.35558E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5243
23.9153 8.6725 2.7418 2.6498 2.6498 1.9216 1.9216 1.2686 1.2686 1.0252
1.0252 0.7848 0.7848 0.8769 0.8769 0.7180 0.5826 0.5826 0.6370 0.6370
0.6032 0.4679 0.3707 0.3656 0.2735 0.2735 0.1216 0.3142 0.3097 0.2727
0.2508 0.2404 0.2404 0.2477 0.1976 0.2067 0.1663 0.1709 0.1700 0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.81375133
Ewald energy TEWEN = 354036.45092647
-Hartree energ DENC = -403930.74988262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.95417049
PAW double counting = 62607.88053355 -60986.52855829
entropy T*S EENTRO = -0.00020274
eigenvalues EBANDS = -2551.59669743
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.82532593 eV
energy without entropy = -414.82512319 energy(sigma->0) = -414.82525835
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11388
total energy-change (2. order) :-0.4751465E-01 (-0.2210899E-03)
number of electron 674.0000010 magnetization -0.0489280
augmentation part 200.2986481 magnetization -0.0202758
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.061018 electrons x Angstroem
Tr[quadrupol] -14345.932304
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000109 eV
added-field ion interaction -2.337282 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16882E-01 rms(broyden)= 0.16881E-01
rms(prec ) = 0.20497E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5321
23.8784 9.5074 2.7578 2.7578 2.4865 1.9967 1.9967 1.4047 1.4047 1.0256
1.0256 0.9184 0.9184 0.7848 0.7848 0.6998 0.6998 0.5826 0.5826 0.6733
0.5971 0.5971 0.3965 0.3820 0.2735 0.2735 0.1216 0.3389 0.3118 0.3081
0.2729 0.1976 0.2067 0.2402 0.2402 0.2502 0.2472 0.1663 0.1709 0.1700
0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.31493641
Ewald energy TEWEN = 354036.45092647
-Hartree energ DENC = -403931.90673908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.90197273
PAW double counting = 62605.64565618 -60984.33151519
entropy T*S EENTRO = -0.00028980
eigenvalues EBANDS = -2549.89842163
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.87284058 eV
energy without entropy = -414.87255079 energy(sigma->0) = -414.87274398
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11447
total energy-change (2. order) :-0.4720664E-01 (-0.1708578E-03)
number of electron 674.0000010 magnetization -0.0652818
augmentation part 200.2978022 magnetization -0.0351392
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.073255 electrons x Angstroem
Tr[quadrupol] -14345.976067
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000157 eV
added-field ion interaction -2.587451 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10563E-01 rms(broyden)= 0.10563E-01
rms(prec ) = 0.11335E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5488
23.8346 10.5201 3.0711 3.0711 2.0602 2.0602 1.8255 1.8255 1.3341 1.0262
1.0262 1.0014 1.0014 0.7848 0.7848 0.8075 0.8075 0.5828 0.5828 0.6340
0.6174 0.6174 0.4859 0.1216 0.2735 0.2735 0.3855 0.3687 0.3261 0.3072
0.3017 0.2724 0.1976 0.2067 0.2507 0.2403 0.2403 0.2461 0.1663 0.1709
0.1700 0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.06471962
Ewald energy TEWEN = 354036.45092647
-Hartree energ DENC = -403932.86407746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.85578524
PAW double counting = 62601.62162821 -60980.30744767
entropy T*S EENTRO = -0.00039907
eigenvalues EBANDS = -2548.69181588
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.92004722 eV
energy without entropy = -414.91964815 energy(sigma->0) = -414.91991420
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10834
total energy-change (2. order) :-0.3491101E-01 (-0.5577182E-04)
number of electron 674.0000010 magnetization -0.0853115
augmentation part 200.2957404 magnetization -0.0572662
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.079769 electrons x Angstroem
Tr[quadrupol] -14345.974151
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000186 eV
added-field ion interaction -2.817518 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83971E-02 rms(broyden)= 0.83969E-02
rms(prec ) = 0.99130E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5591
23.9646 11.2099 3.2848 3.2848 2.1765 2.1765 1.7578 1.7578 1.0266 1.0266
1.1789 1.0626 1.0626 0.7849 0.7849 0.8850 0.8850 0.5828 0.5828 0.6704
0.6233 0.6233 0.5461 0.4463 0.1216 0.2735 0.2735 0.3759 0.3627 0.3191
0.3100 0.2904 0.2724 0.1976 0.2067 0.2507 0.2402 0.2402 0.2461 0.1663
0.1709 0.1700 0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.83462317
Ewald energy TEWEN = 354036.45092647
-Hartree energ DENC = -403933.11945816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.82799822
PAW double counting = 62599.05726967 -60977.71525555
entropy T*S EENTRO = -0.00044385
eigenvalues EBANDS = -2548.24125152
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.95495823 eV
energy without entropy = -414.95451438 energy(sigma->0) = -414.95481028
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9942
total energy-change (2. order) :-0.1693857E-01 (-0.2070878E-04)
number of electron 674.0000010 magnetization -0.0838407
augmentation part 200.2953387 magnetization -0.0553142
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.084036 electrons x Angstroem
Tr[quadrupol] -14345.995373
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000207 eV
added-field ion interaction -2.717502 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70766E-02 rms(broyden)= 0.70764E-02
rms(prec ) = 0.84315E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5593
24.0193 11.6761 3.3962 3.3962 2.2492 2.2492 1.6609 1.6609 1.3112 1.0268
1.0268 1.0727 1.0727 0.9611 0.9611 0.7850 0.7850 0.7717 0.5827 0.5827
0.6300 0.6300 0.6043 0.5167 0.3771 0.3771 0.1216 0.2735 0.2735 0.3313
0.3098 0.3098 0.2769 0.2718 0.1976 0.2067 0.2507 0.2403 0.2403 0.2460
0.1663 0.1709 0.1700 0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.93461857
Ewald energy TEWEN = 354036.45092647
-Hartree energ DENC = -403933.48666223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.81497785
PAW double counting = 62597.91883184 -60976.55703311
entropy T*S EENTRO = -0.00041710
eigenvalues EBANDS = -2547.99777240
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.97189680 eV
energy without entropy = -414.97147970 energy(sigma->0) = -414.97175777
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9780
total energy-change (2. order) :-0.9111605E-02 (-0.1480477E-04)
number of electron 674.0000010 magnetization -0.0213634
augmentation part 200.2953029 magnetization 0.0040004
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.088325 electrons x Angstroem
Tr[quadrupol] -14346.027380
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000228 eV
added-field ion interaction -2.856193 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54876E-02 rms(broyden)= 0.54873E-02
rms(prec ) = 0.56437E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5683
23.9663 11.8660 2.7312 2.7312 1.9213 1.9213 1.8305 1.4355 1.0258 1.0258
0.9943 0.9943 0.8059 0.6960 0.6960 0.7180 0.6041 0.6041 0.5185 0.5185
0.4163 0.3714 0.3714 0.3293 0.1616 0.1657 0.1725 0.1684 0.1694 0.3069
0.3069 0.1972 0.2080 0.2729 0.2658 0.2658 0.2382 0.2424 0.2491 0.2465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.79590599
Ewald energy TEWEN = 354036.45092647
-Hartree energ DENC = -403934.53321347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.80953658
PAW double counting = 62597.76477772 -60976.39372026
entropy T*S EENTRO = -0.00038648
eigenvalues EBANDS = -2546.82546828
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.98100841 eV
energy without entropy = -414.98062193 energy(sigma->0) = -414.98087958
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8782
total energy-change (2. order) :-0.3716730E-02 (-0.6138069E-05)
number of electron 674.0000010 magnetization -0.0095985
augmentation part 200.2946936 magnetization 0.0011742
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.090275 electrons x Angstroem
Tr[quadrupol] -14346.048240
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000238 eV
added-field ion interaction -2.649914 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32674E-02 rms(broyden)= 0.32671E-02
rms(prec ) = 0.35215E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5597
23.9596 11.9924 2.7840 2.7840 1.9194 1.9194 1.8285 1.6204 1.0339 1.0339
1.0141 1.0141 0.9044 0.9044 0.6950 0.6950 0.5873 0.5873 0.6002 0.6002
0.3995 0.3995 0.3877 0.3532 0.1582 0.1661 0.1723 0.1685 0.1695 0.1963
0.3193 0.3098 0.2978 0.2081 0.2729 0.2533 0.2533 0.2569 0.2410 0.2410
0.2456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.00217506
Ewald energy TEWEN = 354036.45092647
-Hartree energ DENC = -403935.04828232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.81191419
PAW double counting = 62598.08582615 -60976.70444217
entropy T*S EENTRO = -0.00038009
eigenvalues EBANDS = -2546.53309574
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.98472514 eV
energy without entropy = -414.98434505 energy(sigma->0) = -414.98459844
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8011
total energy-change (2. order) :-0.1737205E-02 (-0.3686531E-05)
number of electron 674.0000010 magnetization -0.0190194
augmentation part 200.2949195 magnetization -0.0116756
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.093225 electrons x Angstroem
Tr[quadrupol] -14346.079437
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000254 eV
added-field ion interaction -2.458359 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26639E-02 rms(broyden)= 0.26637E-02
rms(prec ) = 0.30756E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5545
23.9841 12.0947 2.8391 2.8391 1.9254 1.9254 1.9170 1.9170 1.0357 1.0357
1.0181 1.0181 1.0052 1.0052 0.7175 0.7175 0.5814 0.5814 0.5970 0.5970
0.5287 0.4145 0.3849 0.3682 0.3339 0.1654 0.1654 0.1727 0.1680 0.1691
0.1956 0.3130 0.3091 0.2088 0.2880 0.2725 0.2494 0.2494 0.2518 0.2409
0.2409 0.2456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.19371363
Ewald energy TEWEN = 354036.45092647
-Hartree energ DENC = -403935.75017071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.81260184
PAW double counting = 62598.70623249 -60977.32789088
entropy T*S EENTRO = -0.00037864
eigenvalues EBANDS = -2546.02212986
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.98646234 eV
energy without entropy = -414.98608370 energy(sigma->0) = -414.98633613
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7434
total energy-change (2. order) :-0.1065231E-02 (-0.2206839E-05)
number of electron 674.0000010 magnetization -0.0158034
augmentation part 200.2953890 magnetization -0.0074278
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.095976 electrons x Angstroem
Tr[quadrupol] -14345.913000
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000269 eV
added-field ion interaction -5.967210 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24628E-02 rms(broyden)= 0.24626E-02
rms(prec ) = 0.29104E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5492
23.9775 12.1954 2.9659 2.9659 1.9465 1.9465 2.0383 2.0383 1.0360 1.0360
1.1094 1.1094 1.0159 1.0159 0.7345 0.7345 0.6523 0.5905 0.5905 0.5685
0.5685 0.4284 0.4074 0.3705 0.3645 0.1702 0.1702 0.1670 0.1688 0.1782
0.1919 0.3255 0.3074 0.3074 0.2103 0.2784 0.2723 0.2424 0.2424 0.2509
0.2413 0.2413 0.2453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.68484810
Ewald energy TEWEN = 354036.45092647
-Hartree energ DENC = -403936.13076167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.81178902
PAW double counting = 62598.95632507 -60977.58168082
entropy T*S EENTRO = -0.00038025
eigenvalues EBANDS = -2542.12922679
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.98752757 eV
energy without entropy = -414.98714732 energy(sigma->0) = -414.98740082
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7049
total energy-change (2. order) :-0.7412909E-03 (-0.1462238E-05)
number of electron 674.0000010 magnetization -0.0025026
augmentation part 200.2953705 magnetization 0.0043233
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.098410 electrons x Angstroem
Tr[quadrupol] -14345.830828
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000283 eV
added-field ion interaction -7.880225 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16866E-02 rms(broyden)= 0.16863E-02
rms(prec ) = 0.19060E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5452
23.9684 12.2847 3.2973 2.9049 1.9609 1.9609 2.0852 2.0852 1.0383 1.0383
1.2074 1.2074 1.0198 1.0198 0.8395 0.7260 0.7260 0.6216 0.6216 0.5545
0.5545 0.5539 0.4061 0.3770 0.3770 0.3546 0.1670 0.1704 0.1704 0.1688
0.1819 0.1884 0.3235 0.3057 0.3057 0.2105 0.2399 0.2399 0.2744 0.2722
0.2512 0.2411 0.2411 0.2454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.77181896
Ewald energy TEWEN = 354036.45092647
-Hartree energ DENC = -403936.50851762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.81201369
PAW double counting = 62599.10834578 -60977.73549534
entropy T*S EENTRO = -0.00038783
eigenvalues EBANDS = -2539.83760629
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.98826886 eV
energy without entropy = -414.98788103 energy(sigma->0) = -414.98813959
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6734
total energy-change (2. order) :-0.3760234E-03 (-0.8521507E-06)
number of electron 674.0000010 magnetization 0.0005876
augmentation part 200.2950229 magnetization 0.0040639
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.099716 electrons x Angstroem
Tr[quadrupol] -14345.791640
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000291 eV
added-field ion interaction -8.877354 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92738E-03 rms(broyden)= 0.92680E-03
rms(prec ) = 0.97750E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4757
19.5775 12.1453 3.3502 2.2658 2.2658 2.2674 1.4570 1.4570 0.9523 0.9523
0.9068 0.9068 0.9184 0.9184 0.7938 0.5965 0.5837 0.5837 0.4972 0.4389
0.1148 0.4041 0.3833 0.3697 0.3404 0.1663 0.1686 0.1709 0.1702 0.2067
0.3190 0.3117 0.2992 0.2743 0.2709 0.2535 0.2361 0.2467 0.2416 0.2438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.77468216
Ewald energy TEWEN = 354036.45092647
-Hartree energ DENC = -403936.87345675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.81326525
PAW double counting = 62599.23312720 -60977.86077357
entropy T*S EENTRO = -0.00039918
eigenvalues EBANDS = -2538.47664978
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.98864489 eV
energy without entropy = -414.98824570 energy(sigma->0) = -414.98851182
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5712
total energy-change (2. order) :-0.2302168E-03 (-0.3857366E-06)
number of electron 674.0000010 magnetization -0.0057563
augmentation part 200.2948747 magnetization -0.0033587
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.100256 electrons x Angstroem
Tr[quadrupol] -14345.779621
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000294 eV
added-field ion interaction -9.224538 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66790E-03 rms(broyden)= 0.66714E-03
rms(prec ) = 0.72549E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4589
19.3720 12.1445 3.5360 2.5183 2.1170 2.1170 1.5773 1.5773 0.9448 0.9448
1.0114 1.0114 0.8545 0.8545 0.7591 0.6653 0.6653 0.5668 0.5668 0.1168
0.4325 0.4114 0.4114 0.3716 0.3716 0.1663 0.1686 0.1709 0.1702 0.2067
0.3284 0.3134 0.3134 0.2945 0.2725 0.2694 0.2360 0.2532 0.2463 0.2418
0.2437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.42749545
Ewald energy TEWEN = 354036.45092647
-Hartree energ DENC = -403937.11605847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.81411059
PAW double counting = 62599.27232076 -60977.90018584
entropy T*S EENTRO = -0.00039842
eigenvalues EBANDS = -2537.88771897
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.98887510 eV
energy without entropy = -414.98847668 energy(sigma->0) = -414.98874229
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4363
total energy-change (2. order) :-0.2354187E-03 (-0.1302656E-06)
number of electron 674.0000010 magnetization -0.0089494
augmentation part 200.2949187 magnetization -0.0052651
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.100492 electrons x Angstroem
Tr[quadrupol] -14345.778477
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000295 eV
added-field ion interaction -9.246270 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70697E-03 rms(broyden)= 0.70626E-03
rms(prec ) = 0.73234E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4512
19.3271 12.1380 3.8017 2.5409 2.1290 2.1290 1.9269 1.3131 1.3131 0.9263
0.9263 1.0005 0.8888 0.8888 0.7756 0.7756 0.6056 0.5720 0.5720 0.4351
0.4351 0.1165 0.4212 0.3869 0.3712 0.3502 0.1663 0.1686 0.1709 0.1702
0.2067 0.3234 0.3118 0.3118 0.2919 0.2727 0.2697 0.2356 0.2532 0.2418
0.2463 0.2437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.40576125
Ewald energy TEWEN = 354036.45092647
-Hartree energ DENC = -403937.17301229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.81374327
PAW double counting = 62599.14268095 -60977.77110492
entropy T*S EENTRO = -0.00040023
eigenvalues EBANDS = -2537.80833832
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.98911052 eV
energy without entropy = -414.98871029 energy(sigma->0) = -414.98897711
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4658
total energy-change (2. order) :-0.2752491E-03 (-0.1352359E-06)
number of electron 674.0000010 magnetization -0.0030998
augmentation part 200.2949307 magnetization 0.0009283
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.100762 electrons x Angstroem
Tr[quadrupol] -14345.777410
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000297 eV
added-field ion interaction -9.271145 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74142E-03 rms(broyden)= 0.74075E-03
rms(prec ) = 0.76054E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4454
19.1392 12.1817 4.0878 2.2649 2.2649 2.2189 2.2189 1.3491 1.3491 1.0441
1.0441 0.8475 0.8475 0.8875 0.8875 0.8106 0.6078 0.6078 0.5612 0.5612
0.4539 0.4539 0.1170 0.4063 0.3756 0.3693 0.3390 0.1663 0.1686 0.1709
0.1702 0.2066 0.3207 0.3081 0.3047 0.2805 0.2725 0.2665 0.2345 0.2533
0.2418 0.2463 0.2440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.38088535
Ewald energy TEWEN = 354036.45092647
-Hartree energ DENC = -403937.27677019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.81360214
PAW double counting = 62599.05277548 -60977.68178567
entropy T*S EENTRO = -0.00040036
eigenvalues EBANDS = -2537.67925230
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.98938577 eV
energy without entropy = -414.98898541 energy(sigma->0) = -414.98925232
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4682
total energy-change (2. order) :-0.2840008E-03 (-0.1953328E-06)
number of electron 674.0000010 magnetization 0.0016147
augmentation part 200.2948284 magnetization 0.0037845
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.100909 electrons x Angstroem
Tr[quadrupol] -14345.807145
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000298 eV
added-field ion interaction -8.682485 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51159E-03 rms(broyden)= 0.51061E-03
rms(prec ) = 0.55173E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4502
19.0468 12.1883 4.7331 2.4726 2.4726 2.1701 2.1701 1.5646 1.0742 1.0742
1.1258 1.1258 0.9888 0.8282 0.8282 0.7433 0.7433 0.5867 0.5685 0.5685
0.4661 0.4661 0.1169 0.4076 0.3910 0.3695 0.3574 0.1663 0.1686 0.1709
0.1701 0.2067 0.3289 0.3173 0.3108 0.2998 0.2735 0.2715 0.2345 0.2560
0.2528 0.2467 0.2418 0.2439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.96954413
Ewald energy TEWEN = 354036.45092647
-Hartree energ DENC = -403937.45931383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.81403202
PAW double counting = 62599.03881540 -60977.66807945
entropy T*S EENTRO = -0.00040036
eigenvalues EBANDS = -2538.08582746
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.98966977 eV
energy without entropy = -414.98926941 energy(sigma->0) = -414.98953632
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5048
total energy-change (2. order) :-0.2547640E-03 (-0.1788515E-06)
number of electron 674.0000010 magnetization -0.0026196
augmentation part 200.2947867 magnetization -0.0018790
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.100981 electrons x Angstroem
Tr[quadrupol] -14345.850887
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000298 eV
added-field ion interaction -7.784844 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29069E-03 rms(broyden)= 0.28898E-03
rms(prec ) = 0.34172E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2948
11.6614 11.6614 4.1674 2.5206 2.5206 1.8064 1.8064 1.1841 1.1841 1.0190
1.0190 0.8276 0.7819 0.7819 0.6252 0.6252 0.6369 0.6369 0.5086 0.5086
0.0989 0.4347 0.3886 0.3692 0.3583 0.1662 0.1688 0.1688 0.1710 0.3285
0.3141 0.2270 0.2959 0.2902 0.2706 0.2706 0.2419 0.2419 0.2470 0.2549
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.86718431
Ewald energy TEWEN = 354036.45092647
-Hartree energ DENC = -403937.59516801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.81433569
PAW double counting = 62599.01459882 -60977.64381129
entropy T*S EENTRO = -0.00040107
eigenvalues EBANDS = -2538.84822276
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.98992453 eV
energy without entropy = -414.98952346 energy(sigma->0) = -414.98979084
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3249
total energy-change (2. order) :-0.2231807E-03 (-0.5022584E-07)
number of electron 674.0000010 magnetization -0.0051718
augmentation part 200.2948409 magnetization -0.0037038
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.100910 electrons x Angstroem
Tr[quadrupol] -14345.877468
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000298 eV
added-field ion interaction -7.177172 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31587E-03 rms(broyden)= 0.31429E-03
rms(prec ) = 0.33436E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3189
11.7103 11.7103 4.7996 3.2538 2.3464 2.0090 1.7528 1.2927 1.2927 1.1207
0.9938 0.8708 0.8708 0.8120 0.6383 0.6383 0.6353 0.6353 0.5005 0.5005
0.0896 0.4711 0.4107 0.1662 0.1688 0.1688 0.1710 0.3704 0.3690 0.3370
0.2270 0.3203 0.3106 0.2930 0.2930 0.2702 0.2709 0.2418 0.2418 0.2468
0.2538
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.47485688
Ewald energy TEWEN = 354036.45092647
-Hartree energ DENC = -403937.56874881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.81394756
PAW double counting = 62598.95734224 -60977.58624198
entropy T*S EENTRO = -0.00040079
eigenvalues EBANDS = -2539.48246259
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.99014772 eV
energy without entropy = -414.98974692 energy(sigma->0) = -414.99001412
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4012
total energy-change (2. order) :-0.2799967E-03 (-0.1169845E-06)
number of electron 674.0000010 magnetization -0.0044260
augmentation part 200.2948609 magnetization -0.0026301
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.100016 electrons x Angstroem
Tr[quadrupol] -14346.085878
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000293 eV
added-field ion interaction -2.935837 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58941E-03 rms(broyden)= 0.58855E-03
rms(prec ) = 0.78668E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3173
11.8291 11.8291 5.1243 3.3776 2.3280 2.0298 1.7520 1.2813 1.2813 1.2110
0.9842 0.9235 0.9235 0.8718 0.6359 0.6359 0.6282 0.6282 0.0585 0.5052
0.5052 0.4626 0.4115 0.3923 0.3727 0.3653 0.1709 0.1688 0.1688 0.1663
0.3378 0.3192 0.3096 0.2937 0.2903 0.2280 0.2701 0.2715 0.2535 0.2419
0.2419 0.2466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.71619792
Ewald energy TEWEN = 354036.45092647
-Hartree energ DENC = -403937.56970738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.81361124
PAW double counting = 62598.90853903 -60977.53741993
entropy T*S EENTRO = -0.00039723
eigenvalues EBANDS = -2543.72281115
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.99042771 eV
energy without entropy = -414.99003048 energy(sigma->0) = -414.99029530
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.8102122E-04 (-0.3915447E-07)
number of electron 674.0000010 magnetization -0.0031057
augmentation part 200.2948393 magnetization -0.0016106
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.099971 electrons x Angstroem
Tr[quadrupol] -14346.175942
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000292 eV
added-field ion interaction -1.144863 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36235E-03 rms(broyden)= 0.36098E-03
rms(prec ) = 0.45673E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3539
11.7789 11.7789 6.5850 3.5224 2.2927 2.0173 1.8488 1.7478 1.2052 1.2052
1.0152 1.0152 0.8861 0.8861 0.7838 0.6255 0.6255 0.6133 0.6133 0.6045
0.0601 0.4901 0.4901 0.4082 0.4082 0.1662 0.1709 0.1688 0.1688 0.3666
0.3666 0.3377 0.2280 0.3179 0.3100 0.2926 0.2909 0.2704 0.2704 0.2419
0.2419 0.2465 0.2531
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.50717156
Ewald energy TEWEN = 354036.45092647
-Hartree energ DENC = -403937.57927085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.81359354
PAW double counting = 62598.91442497 -60977.54321660
entropy T*S EENTRO = -0.00039916
eigenvalues EBANDS = -2545.50437196
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.99050873 eV
energy without entropy = -414.99010957 energy(sigma->0) = -414.99037568
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4107
total energy-change (2. order) :-0.1124984E-03 (-0.1129495E-06)
number of electron 674.0000010 magnetization -0.0020762
augmentation part 200.2947878 magnetization -0.0010700
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.100644 electrons x Angstroem
Tr[quadrupol] -14346.189871
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000296 eV
added-field ion interaction -0.852293 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67980E-03 rms(broyden)= 0.67902E-03
rms(prec ) = 0.99004E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3578
11.7820 11.7820 7.3913 3.5310 2.2768 2.0050 1.9260 1.7473 1.0830 1.0830
1.1478 1.1478 0.9033 0.8800 0.7483 0.7483 0.7378 0.0322 0.6212 0.6212
0.5867 0.5867 0.5099 0.4458 0.4130 0.1662 0.1709 0.1688 0.1688 0.3702
0.3702 0.3467 0.2224 0.3150 0.3150 0.3053 0.2936 0.2762 0.2708 0.2641
0.2531 0.2405 0.2463 0.2422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.79973802
Ewald energy TEWEN = 354036.45092647
-Hartree energ DENC = -403937.58514739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.81356659
PAW double counting = 62598.95685541 -60977.58555922
entropy T*S EENTRO = -0.00040294
eigenvalues EBANDS = -2545.79123148
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.99062123 eV
energy without entropy = -414.99021829 energy(sigma->0) = -414.99048692
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2427
total energy-change (2. order) :-0.1056559E-04 (-0.4478037E-08)
number of electron 674.0000010 magnetization -0.0003856
augmentation part 200.2947812 magnetization 0.0003064
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.100698 electrons x Angstroem
Tr[quadrupol] -14346.205633
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000297 eV
added-field ion interaction -0.552301 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44829E-03 rms(broyden)= 0.44719E-03
rms(prec ) = 0.65956E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1871
11.6970 6.5867 3.8686 2.6349 2.3592 1.6454 1.6454 1.4661 1.3180 1.3180
1.1869 1.0378 0.8109 0.8109 0.7053 0.7053 0.5749 0.5749 0.0319 0.5625
0.4676 0.4676 0.4378 0.4213 0.1663 0.1704 0.1684 0.3693 0.3509 0.2136
0.3225 0.3115 0.2973 0.2326 0.2755 0.2427 0.2707 0.2488 0.2508 0.2603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.09972906
Ewald energy TEWEN = 354036.45092647
-Hartree energ DENC = -403937.60885138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.81366054
PAW double counting = 62598.97154591 -60977.60029887
entropy T*S EENTRO = -0.00040209
eigenvalues EBANDS = -2546.06757474
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.99063180 eV
energy without entropy = -414.99022970 energy(sigma->0) = -414.99049777
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2549
total energy-change (2. order) :-0.1666005E-04 (-0.1134107E-07)
number of electron 674.0000010 magnetization -0.0016832
augmentation part 200.2947611 magnetization -0.0014640
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.100829 electrons x Angstroem
Tr[quadrupol] -14346.206046
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000297 eV
added-field ion interaction -0.553020 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31999E-03 rms(broyden)= 0.31844E-03
rms(prec ) = 0.47508E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2023
12.0378 6.7317 4.1785 2.4736 2.4736 1.6361 1.6361 1.4927 1.4927 1.2458
1.2458 1.2326 0.9378 0.8309 0.8309 0.7010 0.5665 0.5665 0.0315 0.5576
0.5576 0.5084 0.5084 0.4158 0.3742 0.3514 0.1663 0.1704 0.1684 0.2136
0.2136 0.3227 0.3103 0.2985 0.2823 0.2404 0.2480 0.2510 0.2510 0.2729
0.2707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.09900945
Ewald energy TEWEN = 354036.45092647
-Hartree energ DENC = -403937.63472736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.81377753
PAW double counting = 62598.99284760 -60977.62164670
entropy T*S EENTRO = -0.00040190
eigenvalues EBANDS = -2546.04106687
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.99064846 eV
energy without entropy = -414.99024656 energy(sigma->0) = -414.99051449
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2877
total energy-change (2. order) :-0.2792985E-04 (-0.3097873E-07)
number of electron 674.0000010 magnetization -0.0006529
augmentation part 200.2947730 magnetization -0.0001632
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.100854 electrons x Angstroem
Tr[quadrupol] -14346.190270
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000298 eV
added-field ion interaction -0.854066 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16989E-03 rms(broyden)= 0.16695E-03
rms(prec ) = 0.22720E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2107
12.1391 6.8833 4.1510 2.6384 2.6384 1.7352 1.7352 1.5352 1.5352 1.3646
1.3646 1.2550 0.8826 0.8387 0.8387 0.7321 0.5781 0.5781 0.0273 0.5779
0.5562 0.4764 0.4764 0.5237 0.4162 0.3742 0.1662 0.1703 0.1683 0.3498
0.2008 0.2135 0.3219 0.3121 0.2969 0.2759 0.2707 0.2611 0.2390 0.2511
0.2511 0.2477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.79796322
Ewald energy TEWEN = 354036.45092647
-Hartree energ DENC = -403937.62073324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.81368920
PAW double counting = 62598.99066335 -60977.61956257
entropy T*S EENTRO = -0.00040074
eigenvalues EBANDS = -2545.75385540
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.99067639 eV
energy without entropy = -414.99027564 energy(sigma->0) = -414.99054281
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2918
total energy-change (2. order) :-0.1711994E-04 (-0.2782804E-07)
number of electron 674.0000010 magnetization -0.0006016
augmentation part 200.2947588 magnetization -0.0003945
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.100924 electrons x Angstroem
Tr[quadrupol] -14346.159394
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000298 eV
added-field ion interaction -1.456904 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75005E-04 rms(broyden)= 0.68091E-04
rms(prec ) = 0.86765E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2139
12.1867 7.1962 4.1972 2.6773 2.6773 1.9628 1.6578 1.4552 1.4552 1.5266
1.5266 1.2667 0.8622 0.8622 0.8253 0.8253 0.5901 0.5901 0.0240 0.6095
0.5537 0.5537 0.4782 0.4782 0.4042 0.3919 0.1663 0.1703 0.1683 0.3723
0.1967 0.3499 0.2141 0.3220 0.3109 0.2973 0.2387 0.2758 0.2477 0.2515
0.2515 0.2613 0.2705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.19512517
Ewald energy TEWEN = 354036.45092647
-Hartree energ DENC = -403937.61980079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.81370207
PAW double counting = 62599.00533900 -60977.63428873
entropy T*S EENTRO = -0.00040089
eigenvalues EBANDS = -2545.15192913
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.99069351 eV
energy without entropy = -414.99029262 energy(sigma->0) = -414.99055988
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2708
total energy-change (2. order) :-0.8431525E-05 (-0.2286670E-07)
number of electron 674.0000010 magnetization -0.0006016
augmentation part 200.2947588 magnetization -0.0003945
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.100963 electrons x Angstroem
Tr[quadrupol] -14346.143823
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000298 eV
added-field ion interaction -1.758700 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.89332911
Ewald energy TEWEN = 354036.45092647
-Hartree energ DENC = -403937.61369833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.81366997
PAW double counting = 62599.00598347 -60977.63494445
entropy T*S EENTRO = -0.00040098
eigenvalues EBANDS = -2544.85620051
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.99070194 eV
energy without entropy = -414.99030096 energy(sigma->0) = -414.99056828
--------------------------------------------------------------------------------------------------------
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 -73.8693 2 -73.8586 3 -73.8658 4 -73.8780 5 -73.8674
6 -73.8721 7 -73.8691 8 -73.8692 9 -73.8839 10 -73.8604
11 -73.8701 12 -73.8599 13 -73.8772 14 -73.8728 15 -73.8744
16 -73.8624 17 -74.3836 18 -74.3965 19 -74.3720 20 -74.3835
21 -74.3813 22 -74.3908 23 -74.3803 24 -74.3976 25 -74.3813
26 -74.3797 27 -74.3899 28 -74.3835 29 -74.3952 30 -74.3915
31 -74.3936 32 -74.3882 33 -74.3969 34 -74.3815 35 -74.4072
36 -74.3866 37 -74.3845 38 -74.3742 39 -74.3852 40 -74.3899
41 -74.3801 42 -74.3812 43 -74.3875 44 -74.3780 45 -74.3757
46 -74.3851 47 -74.4155 48 -74.3771 49 -73.8729 50 -73.8680
51 -73.9090 52 -73.8847 53 -73.9618 54 -73.8385 55 -73.8882
56 -73.8766 57 -73.8798 58 -73.8720 59 -73.8702 60 -73.8761
61 -73.8758 62 -73.9030 63 -73.8419 64 -73.8730 65 -39.3445
66 -40.9172 67 -40.0662 68 -40.5872 69 -75.2147 70 -76.4846
71 -77.2164 72 -76.7978 73 -95.0633
E-fermi : -0.2202 XC(G=0): -5.1282 alpha+bet : -5.3864
Fermi energy: -0.2201554013
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.6320 1.00000
2 -21.9938 1.00000
3 -21.1855 1.00000
4 -19.6409 1.00000
5 -11.8554 1.00000
6 -9.8172 1.00000
7 -9.6786 1.00000
8 -9.2419 1.00000
9 -8.4583 1.00000
10 -7.9795 1.00000
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13 -7.9741 1.00000
14 -7.9719 1.00000
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20 -7.0472 1.00000
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234 -2.2981 1.00000
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240 -2.2306 1.00000
241 -2.2243 1.00000
242 -2.1542 1.00000
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244 -2.1406 1.00000
245 -2.1299 1.00000
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255 -1.8101 1.00000
256 -1.7831 1.00000
257 -1.7738 1.00000
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260 -1.7622 1.00000
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262 -1.7514 1.00000
263 -1.7328 1.00000
264 -1.7317 1.00000
265 -1.7277 1.00000
266 -1.7252 1.00000
267 -1.7244 1.00000
268 -1.7126 1.00000
269 -1.5642 1.00000
270 -1.5590 1.00000
271 -1.5544 1.00000
272 -1.5481 1.00000
273 -1.5450 1.00000
274 -1.5403 1.00000
275 -1.4971 1.00000
276 -1.4876 1.00000
277 -1.4873 1.00000
278 -1.4800 1.00000
279 -1.4672 1.00000
280 -1.4508 1.00000
281 -1.4387 1.00000
282 -1.4331 1.00000
283 -1.4307 1.00000
284 -1.4229 1.00000
285 -1.4171 1.00000
286 -1.4080 1.00000
287 -1.3948 1.00000
288 -1.3033 1.00000
289 -1.2830 1.00000
290 -1.2816 1.00000
291 -1.2744 1.00000
292 -1.2719 1.00000
293 -1.2630 1.00000
294 -1.2571 1.00000
295 -1.1651 1.00000
296 -1.1608 1.00000
297 -1.1564 1.00000
298 -0.9937 1.00000
299 -0.9723 1.00000
300 -0.9562 1.00000
301 -0.7631 1.00000
302 -0.7545 1.00000
303 -0.7531 1.00000
304 -0.7512 1.00000
305 -0.7464 1.00000
306 -0.7462 1.00000
307 -0.6882 1.00000
308 -0.6839 1.00000
309 -0.6139 1.00000
310 -0.5634 1.00000
311 -0.5608 1.00000
312 -0.5557 1.00000
313 -0.5490 1.00000
314 -0.5378 1.00000
315 -0.4988 1.00000
316 -0.4407 1.00000
317 -0.4277 1.00000
318 -0.4028 1.00000
319 -0.3536 1.00053
320 -0.3510 1.00068
321 -0.3485 1.00085
322 -0.2500 0.91856
323 -0.2307 0.67403
324 -0.1926 0.10315
325 -0.1903 0.08116
326 -0.1856 0.04319
327 -0.1828 0.02462
328 -0.1797 0.00757
329 -0.1785 0.00216
330 -0.1748 -0.01263
331 -0.1719 -0.02113
332 -0.1678 -0.02928
333 -0.1646 -0.03317
334 -0.1611 -0.03515
335 -0.1521 -0.03310
336 -0.1179 -0.00691
337 -0.1164 -0.00623
338 -0.1116 -0.00443
339 0.0104 -0.00000
340 0.0414 -0.00000
341 0.0469 -0.00000
342 0.0496 -0.00000
343 0.0596 -0.00000
344 0.0615 -0.00000
345 0.0629 -0.00000
346 0.0723 -0.00000
347 0.0772 -0.00000
348 0.0808 -0.00000
349 0.0839 -0.00000
350 0.0860 -0.00000
351 0.0914 -0.00000
352 0.0949 -0.00000
353 0.1716 -0.00000
354 0.3641 -0.00000
355 0.3672 -0.00000
356 0.3695 -0.00000
357 0.3934 -0.00000
358 0.3938 -0.00000
359 0.3958 -0.00000
360 0.4501 -0.00000
361 0.7169 -0.00000
362 0.7398 -0.00000
363 0.7720 -0.00000
364 1.8464 0.00000
365 1.8497 0.00000
366 1.8509 0.00000
367 1.8512 0.00000
368 1.8520 0.00000
369 1.8537 0.00000
370 1.9686 0.00000
371 2.1172 0.00000
372 2.1496 0.00000
373 2.1597 0.00000
374 2.1662 0.00000
375 2.1782 0.00000
376 2.1885 0.00000
377 2.2143 0.00000
378 2.2763 0.00000
379 2.3555 0.00000
380 2.3740 0.00000
381 2.3825 0.00000
382 2.3888 0.00000
383 2.3943 0.00000
384 2.4441 0.00000
385 2.5044 0.00000
386 2.5140 0.00000
387 2.5337 0.00000
388 2.6403 0.00000
389 2.8562 0.00000
390 2.8607 0.00000
391 2.8766 0.00000
392 3.4582 0.00000
393 3.4869 0.00000
394 3.5052 0.00000
395 3.5196 0.00000
396 3.5319 0.00000
397 3.5762 0.00000
398 4.1533 0.00000
399 4.4424 0.00000
400 4.4653 0.00000
401 4.4867 0.00000
402 4.5486 0.00000
403 4.5576 0.00000
404 4.8442 0.00000
405 5.1345 0.00000
406 5.2462 0.00000
407 5.3059 0.00000
408 5.3421 0.00000
409 5.3634 0.00000
410 5.3986 0.00000
411 5.4112 0.00000
412 5.5015 0.00000
413 5.5997 0.00000
414 5.7355 0.00000
415 5.7851 0.00000
416 5.8209 0.00000
417 5.8634 0.00000
418 5.9009 0.00000
419 5.9195 0.00000
420 5.9410 0.00000
421 6.0953 0.00000
422 6.1144 0.00000
423 6.2391 0.00000
424 6.3584 0.00000
425 6.3799 0.00000
426 6.3984 0.00000
427 6.4092 0.00000
428 6.4503 0.00000
429 6.5914 0.00000
430 6.6476 0.00000
431 6.6865 0.00000
432 6.7952 0.00000
433 6.8066 0.00000
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435 6.8589 0.00000
436 6.9985 0.00000
437 7.0450 0.00000
438 7.1556 0.00000
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440 7.1872 0.00000
441 7.1981 0.00000
442 7.2257 0.00000
443 7.2902 0.00000
444 7.3046 0.00000
445 7.3672 0.00000
446 7.3822 0.00000
447 7.4493 0.00000
448 7.5020 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -24.6319 1.00000
2 -21.9937 1.00000
3 -21.1855 1.00000
4 -19.6408 1.00000
5 -11.8554 1.00000
6 -9.6842 1.00000
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10 -8.2807 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) -37.72270
E6 (eV) : -19.9481
E8 (eV) : -17.7746
% 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 389526.49604388921.05419************ -374.16351 -211.70925 -29.92732
Hartree399763.99506399338.68050************ -236.90210 -199.30341 16.12586
E(xc) -2992.26261 -2992.56629 -3010.37779 -0.48678 -0.13983 -0.18236
Local ************************807425.09096 587.05059 417.40474 6.08130
n-local 309.33173 298.61040 237.12133 0.46062 3.26156 2.15877
augment 3337.15568 3339.56865 3449.82655 0.64517 -1.68815 -0.55659
Kinetic 9875.96072 9884.17313 10144.26478 21.11781 -3.90883 5.25263
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.69417 -39.62200 -26.68798 0.02231 0.01873 -0.00547
-------------------------------------------------------------------------------------
Total -54.08690 -60.97268 -3.55656 -2.25589 3.93555 -1.05319
in kB -28.02010 -31.58732 -1.84250 -1.16868 2.03884 -0.54561
external pressure = -20.48 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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0.317E+01 0.135E+02 -.777E+03 -.314E+01 -.135E+02 0.776E+03 -.326E-01 -.303E-02 0.356E+00 -.463E-03 0.662E-03 -.339E-02
-.438E+01 -.612E+01 -.778E+03 0.437E+01 0.611E+01 0.778E+03 0.128E-01 0.145E-01 0.394E+00 -.317E-03 -.377E-03 -.338E-02
0.248E+01 0.549E+01 -.778E+03 -.248E+01 -.550E+01 0.777E+03 -.591E-02 0.439E-02 0.387E+00 -.362E-04 0.575E-03 -.362E-02
0.694E+01 -.547E+01 -.771E+03 -.692E+01 0.554E+01 0.771E+03 -.228E-01 -.812E-01 0.387E+00 0.824E-04 -.779E-03 -.301E-02
-.155E+02 -.698E+01 -.747E+03 0.155E+02 0.693E+01 0.746E+03 -.331E-01 0.474E-01 0.367E+00 -.382E-03 -.135E-03 -.342E-02
-.731E+01 0.139E+02 -.743E+03 0.741E+01 -.139E+02 0.743E+03 -.119E+00 0.786E-02 0.472E+00 -.572E-03 0.855E-03 -.340E-02
-.139E+01 -.709E+01 -.722E+03 0.134E+01 0.708E+01 0.722E+03 0.540E-01 -.421E-02 0.280E+00 -.244E-03 -.398E-03 -.337E-02
-.963E+01 0.544E+01 -.772E+03 0.960E+01 -.549E+01 0.772E+03 0.147E-01 0.685E-01 0.350E+00 0.211E-03 0.640E-03 -.331E-02
-.636E+01 -.160E+02 -.756E+03 0.636E+01 0.161E+02 0.755E+03 -.446E-02 -.107E+00 0.423E+00 -.104E-03 -.574E-03 -.350E-02
-.218E+01 -.136E+01 -.784E+03 0.214E+01 0.137E+01 0.784E+03 0.371E-01 -.211E-01 0.381E+00 0.498E-03 0.200E-03 -.337E-02
0.424E+01 -.192E+02 -.780E+03 -.424E+01 0.190E+02 0.780E+03 -.769E-02 0.157E+00 0.974E-01 0.337E-03 -.100E-02 -.306E-02
-.325E+01 0.620E+01 -.783E+03 0.327E+01 -.619E+01 0.782E+03 -.238E-01 -.102E-01 0.359E+00 0.298E-05 0.266E-03 -.312E-02
0.137E+02 0.588E+02 -.243E+04 -.135E+02 -.592E+02 0.243E+04 -.184E+00 0.405E+00 0.891E+00 -.370E-03 0.446E-03 -.119E-02
0.267E+02 0.559E+02 -.260E+04 -.267E+02 -.561E+02 0.260E+04 -.129E-01 0.160E+00 0.953E+00 -.177E-03 0.729E-03 -.961E-03
0.666E+02 0.541E+02 -.250E+04 -.670E+02 -.550E+02 0.250E+04 0.489E+00 0.822E+00 0.201E+01 0.228E-03 0.327E-03 -.129E-02
-.865E+01 0.655E+02 -.258E+04 0.867E+01 -.655E+02 0.258E+04 -.241E-01 0.788E-01 0.788E+00 -.254E-03 0.564E-03 -.735E-03
0.246E+02 -.792E+02 -.245E+04 -.242E+02 0.800E+02 0.245E+04 -.406E+00 -.858E+00 0.253E+01 0.580E-04 -.650E-03 -.111E-02
0.140E+02 -.249E+02 -.262E+04 -.140E+02 0.250E+02 0.262E+04 0.632E-01 -.107E+00 0.896E+00 0.174E-03 -.573E-03 -.727E-03
0.514E+02 -.237E+02 -.256E+04 -.518E+02 0.239E+02 0.256E+04 0.404E+00 -.216E+00 0.124E+01 0.306E-03 -.644E-03 -.107E-02
0.813E+01 0.666E+01 -.264E+04 -.816E+01 -.662E+01 0.264E+04 0.227E-01 -.388E-01 0.970E+00 -.816E-04 -.253E-03 -.763E-03
0.960E+01 0.136E+02 -.263E+04 -.965E+01 -.137E+02 0.263E+04 0.540E-01 0.113E+00 0.964E+00 0.258E-03 0.484E-03 -.989E-03
-.670E+01 0.123E+02 -.261E+04 0.657E+01 -.123E+02 0.261E+04 0.128E+00 0.132E-01 0.975E+00 0.356E-03 0.308E-03 -.107E-02
-.283E+02 0.181E+02 -.263E+04 0.283E+02 -.181E+02 0.263E+04 0.120E-01 0.282E-01 0.927E+00 0.174E-03 0.321E-03 -.731E-03
-.765E+02 0.253E+02 -.252E+04 0.766E+02 -.254E+02 0.252E+04 -.108E+00 0.857E-01 0.496E+00 -.210E-03 0.408E-03 -.923E-03
-.156E+02 -.281E+02 -.263E+04 0.157E+02 0.281E+02 0.263E+04 -.294E-01 -.386E-01 0.102E+01 -.172E-03 -.174E-03 -.857E-03
-.425E+02 -.772E+02 -.246E+04 0.427E+02 0.773E+02 0.246E+04 -.286E+00 -.261E-01 0.878E+00 -.332E-03 -.394E-03 -.106E-02
-.595E+01 -.559E+02 -.261E+04 0.603E+01 0.561E+02 0.261E+04 -.728E-01 -.189E+00 0.103E+01 0.773E-04 -.508E-03 -.816E-03
-.414E+02 -.288E+02 -.261E+04 0.414E+02 0.288E+02 0.260E+04 -.232E-01 -.448E-01 0.102E+01 -.339E-04 -.383E-03 -.925E-03
-.113E+02 0.330E+02 -.233E+03 0.116E+02 -.335E+02 0.232E+03 0.460E+00 -.167E+00 0.381E+01 -.242E-04 0.406E-04 0.784E-04
-.283E+02 -.438E+01 -.216E+03 0.315E+02 0.181E+01 0.201E+03 -.173E+01 0.960E+00 0.102E+02 -.237E-04 -.150E-04 0.513E-04
-.231E+02 0.446E+02 -.319E+03 0.301E+02 -.500E+02 0.324E+03 -.617E+01 0.503E+01 -.392E+01 0.240E-04 -.789E-05 0.255E-04
0.272E+02 -.913E+02 -.341E+03 -.280E+02 0.101E+03 0.346E+03 0.852E+00 -.823E+01 -.403E+01 0.333E-04 -.500E-04 0.118E-04
-.946E+02 -.210E+03 -.170E+04 0.875E+02 0.234E+03 0.173E+04 0.517E+01 -.217E+02 -.164E+02 -.842E-04 -.165E-03 0.254E-03
0.163E+03 -.148E+02 -.181E+04 -.189E+03 -.182E+01 0.177E+04 0.254E+02 0.162E+02 0.304E+02 0.216E-03 -.186E-03 0.636E-05
-.218E+03 0.264E+03 -.165E+04 0.249E+03 -.293E+03 0.166E+04 -.306E+02 0.266E+02 -.104E+02 -.159E-03 0.244E-03 0.277E-03
0.305E+03 0.414E+02 -.168E+04 -.369E+03 -.417E+02 0.169E+04 0.560E+02 -.123E+01 -.375E+01 0.141E-03 -.966E-05 0.264E-03
-.167E+03 -.704E+02 -.179E+04 0.167E+03 0.780E+02 0.181E+04 0.801E+01 -.334E+01 -.177E+02 -.652E-04 -.186E-04 0.302E-03
-----------------------------------------------------------------------------------------------
-.573E+02 -.141E+02 0.112E+02 0.256E-12 -.441E-12 0.141E-10 0.573E+02 0.141E+02 -.110E+02 0.593E-04 -.166E-03 -.145E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.99931 6.36593 0.02176 0.005466 -0.002204 -0.002612
9.61642 8.76683 0.01711 0.004779 0.000837 0.005358
8.23078 6.36712 0.02608 -0.000853 -0.005883 -0.016481
6.84298 8.76649 0.03317 -0.001275 0.001633 -0.009601
12.38342 3.96454 0.02232 0.004798 -0.003196 -0.009893
11.00131 1.56191 0.03229 -0.000208 0.000663 -0.000055
9.61601 3.96491 0.02741 0.000561 -0.003339 -0.010204
2.68603 1.56353 0.01857 -0.002870 0.001056 -0.000917
15.15834 8.76646 0.03732 0.003945 -0.000023 -0.003044
13.76991 6.36807 0.01926 0.003415 -0.002108 -0.004352
12.38471 8.76638 0.02424 0.003513 0.000663 0.007092
5.45765 6.36707 0.02259 -0.000617 -0.004232 -0.012942
8.22922 1.56273 0.02876 -0.000340 0.001244 0.000179
6.84583 3.96370 0.02505 -0.002403 0.001045 -0.010223
5.45807 1.56265 0.02492 0.004353 0.002744 -0.006387
4.07108 3.96405 0.01632 0.002828 0.001299 -0.015229
12.38486 7.16061 2.31858 -0.000148 -0.004516 0.003475
11.00021 4.75594 2.32215 -0.013223 0.002116 0.004785
9.61605 7.16316 2.31765 -0.007358 0.000180 -0.000840
13.76892 4.75849 2.30466 0.014410 0.004344 0.014457
11.00099 9.56001 2.32420 -0.005217 -0.007155 0.009112
4.07167 2.35807 2.31381 -0.003311 -0.001282 -0.008355
8.23220 9.56298 2.31732 -0.006082 -0.019195 0.021489
12.38657 2.35294 2.32068 0.001412 0.001754 0.000266
8.22970 4.75891 2.31911 -0.006129 0.012183 -0.003437
6.84034 7.15887 2.32262 0.003072 0.001750 0.006282
5.45576 4.75623 2.30819 0.002684 0.014237 0.028092
15.15828 7.15792 2.32290 0.007102 -0.007876 0.010382
9.61701 2.35284 2.32556 0.001859 -0.002133 0.000417
13.77049 9.55883 2.32945 0.005166 -0.000079 0.002500
6.84403 2.35698 2.32307 -0.004759 -0.004002 -0.004596
16.54427 9.55013 2.34167 0.002745 -0.011347 0.005953
5.45828 3.14562 4.56978 -0.018013 0.004449 -0.042558
4.06420 5.54748 4.55493 0.015733 -0.001296 0.000808
2.67227 3.14638 4.56390 0.022484 0.005454 -0.009249
12.37940 5.54757 4.56956 -0.001061 -0.002048 -0.024305
6.84477 0.75326 4.58881 0.001602 -0.001918 -0.025417
10.99868 7.95332 4.58383 0.000766 -0.003142 -0.022920
4.06888 0.75510 4.58205 -0.005164 -0.005138 -0.023942
13.77079 7.95952 4.58055 -0.005533 -0.014388 -0.013165
9.61745 5.54916 4.57396 -0.017126 -0.003609 -0.013956
8.23997 3.14705 4.57681 -0.016348 0.011641 -0.005941
6.83928 5.55046 4.56550 -0.002295 -0.015637 0.019380
10.99892 3.14182 4.58677 -0.016700 0.017481 -0.024986
8.22752 7.96569 4.57133 0.000030 -0.022666 -0.014869
1.29390 0.74864 4.58997 0.001431 -0.012435 -0.020067
5.45622 7.93956 4.60917 -0.003378 -0.013194 -0.015617
9.61651 0.74652 4.59626 -0.007279 -0.000392 -0.023128
6.84666 3.92551 6.84744 0.037120 -0.002448 0.079575
5.45128 1.53621 6.88353 0.006367 0.015472 -0.011968
4.04292 3.92175 6.82363 0.034102 -0.016606 0.004333
8.22768 1.53944 6.89283 -0.005810 0.033923 0.051566
5.44909 6.33117 6.87394 0.003173 -0.033459 0.035717
15.14863 8.74725 6.89756 -0.001672 -0.002589 -0.000727
13.74781 6.35031 6.83860 -0.001023 -0.006534 0.023829
12.38018 8.74923 6.88792 -0.005931 -0.001078 -0.008847
2.67332 1.53801 6.88250 0.003360 -0.007189 -0.010878
12.37225 3.94335 6.87767 -0.000066 -0.003518 -0.012194
10.99406 1.54280 6.89795 -0.002127 -0.003911 -0.022041
9.61822 3.94342 6.88992 -0.094346 -0.022808 0.106842
9.61182 8.75037 6.88358 -0.007090 -0.019746 -0.017346
8.23924 6.35899 6.83603 -0.037149 0.014148 -0.057518
6.84243 8.75027 6.89388 0.000642 -0.015946 -0.019786
10.99589 6.34912 6.88298 -0.010935 -0.009959 -0.034776
8.38722 3.45834 9.47336 0.744675 -0.736601 3.389448
8.10028 5.31197 8.87271 1.460426 -1.612237 -5.294588
5.49289 4.87524 9.62032 0.877775 -0.331010 0.728297
4.74969 6.23500 9.61662 -0.008254 1.196338 0.876926
7.93926 5.43359 9.74585 -1.940110 2.494129 7.289158
4.81697 5.39570 9.18413 -0.968012 -0.466120 -1.502062
8.57062 3.40130 10.64065 0.333818 -3.190541 -4.341610
6.37028 4.45100 11.25740 -8.635775 -1.471708 0.213078
7.71081 4.48654 11.25474 8.250379 4.287659 -1.205169
-----------------------------------------------------------------------------------
total drift: -0.000433 -0.000031 0.000473
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -452.7133990961 eV
energy without entropy= -452.7129981133 energy(sigma->0) = -452.71326544
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.203 7.791
3 0.375 0.214 7.202 7.791
4 0.375 0.215 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 7.202 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 0.272 7.198 7.835
22 0.366 0.273 7.197 7.836
23 0.365 0.273 7.198 7.836
24 0.366 0.274 7.196 7.835
25 0.365 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 0.272 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 7.196 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 7.198 7.835
40 0.365 0.273 7.197 7.836
41 0.366 0.273 7.198 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 7.200 7.838
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 0.217 7.215 7.807
50 0.375 0.214 7.204 7.793
51 0.371 0.214 7.211 7.795
52 0.375 0.216 7.201 7.793
53 0.358 0.216 7.200 7.774
54 0.374 0.213 7.207 7.794
55 0.376 0.215 7.209 7.800
56 0.376 0.215 7.202 7.792
57 0.376 0.215 7.202 7.793
58 0.376 0.214 7.203 7.793
59 0.375 0.214 7.202 7.791
60 0.376 0.218 7.205 7.799
61 0.376 0.215 7.202 7.792
62 0.379 0.221 7.213 7.812
63 0.373 0.212 7.206 7.792
64 0.375 0.214 7.203 7.792
65 0.890 0.380 0.198 1.468
66 1.266 0.864 0.433 2.562
67 1.187 0.692 0.373 2.251
68 1.212 0.671 0.378 2.261
69 0.146 0.649 0.000 0.796
70 0.146 0.646 0.000 0.793
71 0.152 0.631 0.000 0.783
72 0.152 0.647 0.000 0.799
73 0.516 0.696 0.137 1.350
--------------------------------------------------
tot 29.35 21.48 462.35 513.18
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): 5504.609
User time (sec): 4502.571
System time (sec): 1002.038
Elapsed time (sec): 5507.338
Maximum memory used (kb): 211744.
Average memory used (kb): N/A
Minor page faults: 197594
Major page faults: 0
Voluntary context switches: 3122