iterations/neb1_max2_image05_iter32_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 02:14:44
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.661 0.663 0.001- 3 2.77 10 2.77 2 2.77 11 2.77 7 2.77 5 2.77 19 2.80 17 2.80
18 2.80
2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80
21 2.80
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 2.80 26 2.80
25 2.80
4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 8 2.77 3 2.77 2 2.77 23 2.79 26 2.80
32 2.80
5 0.911 0.413 0.001- 7 2.77 6 2.77 8 2.77 1 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 29 2.79 24 2.79
32 2.81
7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 3 2.77 6 2.77 13 2.77 25 2.79 18 2.80
29 2.81
8 0.161 0.163 0.001- 16 2.77 6 2.77 15 2.77 5 2.77 4 2.77 2 2.77 22 2.80 23 2.80
24 2.80
9 0.911 0.913 0.001- 13 2.77 6 2.77 4 2.77 12 2.77 10 2.77 11 2.77 28 2.79 30 2.80
32 2.80
10 0.911 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 20 2.80 17 2.80
28 2.80
11 0.661 0.913 0.001- 2 2.77 15 2.77 10 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80
30 2.80
12 0.161 0.663 0.001- 9 2.77 4 2.77 3 2.77 16 2.77 10 2.77 14 2.77 27 2.80 26 2.80
28 2.80
13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 31 2.80 29 2.80
30 2.80
14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 16 2.77 3 2.77 12 2.77 27 2.79 25 2.79
31 2.80
15 0.411 0.163 0.001- 11 2.77 2 2.77 13 2.77 8 2.77 14 2.77 16 2.77 22 2.79 31 2.80
21 2.80
16 0.161 0.413 0.001- 8 2.77 15 2.77 12 2.77 5 2.77 14 2.77 10 2.78 27 2.79 20 2.79
22 2.80
17 0.744 0.746 0.080- 36 2.77 40 2.77 38 2.77 19 2.77 21 2.77 30 2.77 20 2.77 28 2.77
18 2.77 1 2.80 11 2.80 10 2.80
18 0.745 0.495 0.080- 36 2.76 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 2.80 5 2.80 1 2.80
19 0.494 0.746 0.080- 45 2.76 21 2.77 17 2.77 38 2.77 23 2.77 41 2.77 26 2.77 25 2.77
18 2.78 1 2.80 3 2.80 2 2.80
20 0.994 0.496 0.079- 34 2.76 36 2.77 28 2.77 18 2.77 27 2.77 24 2.77 22 2.77 17 2.77
35 2.78 5 2.79 16 2.79 10 2.80
21 0.495 0.996 0.080- 39 2.77 19 2.77 38 2.77 23 2.77 37 2.77 30 2.77 17 2.77 31 2.77
22 2.77 11 2.80 15 2.80 2 2.80
22 0.245 0.246 0.080- 33 2.76 35 2.77 23 2.77 27 2.77 24 2.77 31 2.77 21 2.77 20 2.77
39 2.77 15 2.79 8 2.80 16 2.80
23 0.245 0.996 0.080- 45 2.76 24 2.77 22 2.77 21 2.77 39 2.77 19 2.77 32 2.77 26 2.78
46 2.78 4 2.79 8 2.80 2 2.80
24 0.995 0.245 0.080- 35 2.75 23 2.77 44 2.77 22 2.77 20 2.77 29 2.77 18 2.77 46 2.77
32 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 26 2.77 27 2.77 42 2.77 31 2.77 19 2.77
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 2.77 23 2.78
47 2.78 4 2.80 3 2.80 12 2.80
27 0.244 0.496 0.079- 34 2.76 43 2.76 22 2.77 28 2.77 20 2.77 31 2.77 26 2.77 25 2.77
33 2.78 14 2.79 16 2.79 12 2.80
28 0.995 0.746 0.080- 34 2.75 32 2.77 26 2.77 40 2.77 27 2.77 20 2.77 17 2.77 30 2.77
47 2.78 9 2.79 12 2.80 10 2.80
29 0.745 0.245 0.080- 42 2.76 44 2.76 30 2.77 18 2.77 24 2.77 32 2.77 31 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 29 2.77 21 2.77 31 2.77 17 2.77 48 2.77 28 2.77
32 2.77 9 2.80 11 2.80 13 2.80
31 0.495 0.246 0.080- 33 2.76 42 2.76 22 2.77 21 2.77 30 2.77 27 2.77 25 2.77 29 2.77
37 2.77 13 2.80 15 2.80 14 2.80
32 0.995 0.995 0.080- 46 2.76 26 2.76 48 2.76 28 2.77 29 2.77 47 2.77 30 2.77 23 2.77
24 2.78 9 2.80 4 2.80 6 2.81
33 0.328 0.328 0.157- 31 2.76 22 2.76 37 2.77 39 2.77 43 2.77 34 2.77 27 2.78 35 2.78
51 2.78 42 2.78 49 2.78 50 2.82
34 0.078 0.578 0.157- 28 2.75 20 2.76 27 2.76 47 2.77 35 2.77 36 2.77 33 2.77 43 2.78
40 2.78 51 2.80 55 2.80 53 2.80
35 0.078 0.328 0.157- 24 2.75 51 2.76 22 2.77 44 2.77 39 2.77 46 2.77 36 2.77 34 2.77
20 2.78 33 2.78 58 2.81 57 2.82
36 0.828 0.578 0.157- 18 2.76 41 2.76 17 2.77 20 2.77 35 2.77 44 2.77 34 2.77 55 2.77
38 2.77 40 2.78 64 2.81 58 2.81
37 0.578 0.079 0.158- 30 2.77 40 2.77 33 2.77 21 2.77 42 2.77 48 2.77 38 2.77 39 2.77
31 2.77 50 2.80 52 2.80 56 2.80
38 0.578 0.829 0.158- 21 2.77 17 2.77 19 2.77 45 2.77 40 2.77 41 2.77 37 2.77 39 2.77
36 2.77 61 2.80 64 2.80 56 2.80
39 0.328 0.079 0.158- 45 2.77 21 2.77 33 2.77 35 2.77 23 2.77 46 2.77 38 2.77 37 2.77
22 2.77 50 2.80 57 2.80 61 2.80
40 0.828 0.829 0.158- 30 2.76 48 2.77 37 2.77 17 2.77 28 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 25 2.76 36 2.76 42 2.77 19 2.77 38 2.77 43 2.77 44 2.77
62 2.78 45 2.78 64 2.80 60 2.82
42 0.579 0.328 0.157- 29 2.76 44 2.76 31 2.76 48 2.77 41 2.77 37 2.77 25 2.77 49 2.78
43 2.78 33 2.78 60 2.81 52 2.82
43 0.328 0.579 0.157- 25 2.76 26 2.76 27 2.76 47 2.76 33 2.77 41 2.77 34 2.78 42 2.78
45 2.78 62 2.79 49 2.80 53 2.80
44 0.828 0.328 0.158- 42 2.76 29 2.76 46 2.77 35 2.77 48 2.77 24 2.77 36 2.77 41 2.77
18 2.78 58 2.79 60 2.81 59 2.81
45 0.328 0.830 0.157- 46 2.76 23 2.76 26 2.76 19 2.76 39 2.77 38 2.77 47 2.77 43 2.78
41 2.78 62 2.79 61 2.81 63 2.81
46 0.078 0.078 0.158- 32 2.76 45 2.76 44 2.77 48 2.77 35 2.77 39 2.77 24 2.77 23 2.78
47 2.78 57 2.79 63 2.80 59 2.81
47 0.079 0.828 0.158- 43 2.76 34 2.77 45 2.77 40 2.77 32 2.77 48 2.78 46 2.78 53 2.78
28 2.78 26 2.78 63 2.79 54 2.80
48 0.828 0.078 0.158- 32 2.76 40 2.77 44 2.77 42 2.77 46 2.77 30 2.77 37 2.77 47 2.78
29 2.78 59 2.80 52 2.80 54 2.80
49 0.413 0.410 0.236- 52 2.76 60 2.77 50 2.77 42 2.78 33 2.78 53 2.78 62 2.79 51 2.80
43 2.80
50 0.412 0.161 0.237- 56 2.76 61 2.77 49 2.77 51 2.77 52 2.77 57 2.78 37 2.80 39 2.80
33 2.82
51 0.161 0.409 0.235- 57 2.76 35 2.76 58 2.76 50 2.77 33 2.78 53 2.79 55 2.79 34 2.80
49 2.80
52 0.662 0.161 0.237- 49 2.76 54 2.76 59 2.77 56 2.77 60 2.77 50 2.77 48 2.80 37 2.80
42 2.82
53 0.162 0.660 0.236- 47 2.78 49 2.78 54 2.78 51 2.79 63 2.79 55 2.79 62 2.79 43 2.80
34 2.80
54 0.911 0.912 0.237- 52 2.76 56 2.77 59 2.77 55 2.78 63 2.78 53 2.78 48 2.80 47 2.80
40 2.81
55 0.909 0.662 0.235- 64 2.75 56 2.76 36 2.77 40 2.77 58 2.77 54 2.78 53 2.79 51 2.79
34 2.80
56 0.661 0.912 0.237- 55 2.76 50 2.76 52 2.77 61 2.77 54 2.77 64 2.77 37 2.80 38 2.80
40 2.81
57 0.161 0.161 0.237- 51 2.76 63 2.76 61 2.77 59 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 2.76 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.79 35 2.81
36 2.81
59 0.911 0.161 0.237- 52 2.77 58 2.77 60 2.77 57 2.77 54 2.77 63 2.77 48 2.80 46 2.81
44 2.81
60 0.662 0.411 0.237- 58 2.76 49 2.77 59 2.77 52 2.77 64 2.77 62 2.77 66 2.78 44 2.81
42 2.81 41 2.82
61 0.411 0.912 0.237- 62 2.76 50 2.77 57 2.77 63 2.77 56 2.77 64 2.77 38 2.80 39 2.80
45 2.81
62 0.412 0.662 0.236- 66 2.30 64 2.76 61 2.76 63 2.77 60 2.77 41 2.78 53 2.79 45 2.79
49 2.79 43 2.79
63 0.162 0.912 0.237- 57 2.76 61 2.77 62 2.77 59 2.77 54 2.78 53 2.79 47 2.79 46 2.80
45 2.81
64 0.661 0.662 0.237- 55 2.75 62 2.76 58 2.77 61 2.77 56 2.77 60 2.77 38 2.80 41 2.80
36 2.81
65 0.581 0.357 0.331- 71 0.98 66 2.01 73 2.07
66 0.466 0.551 0.306- 69 1.01 65 2.01 62 2.30 60 2.78
67 0.244 0.509 0.331- 70 0.99 68 1.54
68 0.102 0.646 0.330- 70 0.98 67 1.54
69 0.407 0.565 0.334- 66 1.01
70 0.151 0.553 0.316- 68 0.98 67 0.99
71 0.599 0.341 0.364- 65 0.98
72 0.345 0.461 0.394-
73 0.461 0.483 0.385- 65 2.07
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)
0.660803310 0.662990690 0.000686380
0.411029100 0.913052560 0.000585110
0.410958940 0.663088080 0.000676570
0.160787100 0.913079730 0.000940210
0.910783120 0.412896150 0.000719870
0.911107890 0.162723000 0.001065070
0.661018730 0.412895950 0.000776640
0.160939410 0.163021540 0.000664700
0.910871640 0.913017610 0.001127280
0.910594190 0.663166720 0.000589270
0.660760360 0.912997380 0.000828650
0.160848420 0.663045850 0.000576670
0.660989400 0.162764030 0.000924330
0.411105990 0.412839190 0.000719790
0.411048950 0.162797980 0.000852450
0.160939970 0.412866360 0.000525890
0.744397630 0.745775700 0.079756960
0.744663230 0.495444100 0.079765510
0.494360250 0.746139100 0.079663530
0.994462760 0.495735470 0.079413810
0.494533430 0.995728240 0.079976870
0.244635370 0.245814520 0.079704490
0.244546120 0.996195710 0.079666750
0.995002550 0.245442700 0.079907750
0.494497170 0.495802920 0.079631110
0.244319820 0.745808040 0.079715950
0.244476300 0.495661120 0.079426180
0.994641290 0.745548250 0.079799290
0.744959370 0.245278000 0.079918500
0.744449820 0.995672940 0.080090690
0.494561680 0.245625670 0.079881990
0.994978910 0.994974050 0.080412090
0.328376980 0.328211050 0.157288350
0.077893480 0.578240680 0.156794500
0.077779540 0.328212490 0.157323650
0.827888680 0.578011400 0.157203410
0.578125510 0.078710340 0.157830240
0.577992410 0.828580190 0.157632930
0.327836970 0.078826860 0.157652530
0.827726960 0.829070110 0.157552170
0.578377640 0.578312350 0.157266180
0.579066680 0.328170390 0.157364480
0.328075870 0.578509920 0.157039730
0.828417210 0.327777680 0.157674420
0.327572630 0.829529090 0.157216150
0.077939900 0.078386310 0.157826320
0.078565690 0.827540230 0.158212150
0.828379580 0.078214600 0.158003810
0.413003750 0.409786210 0.235695050
0.411737690 0.160788640 0.236881550
0.160745230 0.409495060 0.235249930
0.661715060 0.161122790 0.237114330
0.161627180 0.660264860 0.236246090
0.910902640 0.911570380 0.237215750
0.909316440 0.662026540 0.235461670
0.661003430 0.911745550 0.236968890
0.161260940 0.160652520 0.236885930
0.910673840 0.411146520 0.236643220
0.911231900 0.161229990 0.237163920
0.661738650 0.411191220 0.237021720
0.411343640 0.911567880 0.236734840
0.412231060 0.662079130 0.235646680
0.161746070 0.911571090 0.236933320
0.661283320 0.661553440 0.236662920
0.581282440 0.357303560 0.331244610
0.466482130 0.550873320 0.305840980
0.243788450 0.508995380 0.331177530
0.102375800 0.645542070 0.330376180
0.407345740 0.564809860 0.334174600
0.151145770 0.553224420 0.316366350
0.598751880 0.341495880 0.364498750
0.344604160 0.460778260 0.394188890
0.460738980 0.483311840 0.384516320
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)
0.66080331 0.66299069 0.00068638
0.41102910 0.91305256 0.00058511
0.41095894 0.66308808 0.00067657
0.16078710 0.91307973 0.00094021
0.91078312 0.41289615 0.00071987
0.91110789 0.16272300 0.00106507
0.66101873 0.41289595 0.00077664
0.16093941 0.16302154 0.00066470
0.91087164 0.91301761 0.00112728
0.91059419 0.66316672 0.00058927
0.66076036 0.91299738 0.00082865
0.16084842 0.66304585 0.00057667
0.66098940 0.16276403 0.00092433
0.41110599 0.41283919 0.00071979
0.41104895 0.16279798 0.00085245
0.16093997 0.41286636 0.00052589
0.74439763 0.74577570 0.07975696
0.74466323 0.49544410 0.07976551
0.49436025 0.74613910 0.07966353
0.99446276 0.49573547 0.07941381
0.49453343 0.99572824 0.07997687
0.24463537 0.24581452 0.07970449
0.24454612 0.99619571 0.07966675
0.99500255 0.24544270 0.07990775
0.49449717 0.49580292 0.07963111
0.24431982 0.74580804 0.07971595
0.24447630 0.49566112 0.07942618
0.99464129 0.74554825 0.07979929
0.74495937 0.24527800 0.07991850
0.74444982 0.99567294 0.08009069
0.49456168 0.24562567 0.07988199
0.99497891 0.99497405 0.08041209
0.32837698 0.32821105 0.15728835
0.07789348 0.57824068 0.15679450
0.07777954 0.32821249 0.15732365
0.82788868 0.57801140 0.15720341
0.57812551 0.07871034 0.15783024
0.57799241 0.82858019 0.15763293
0.32783697 0.07882686 0.15765253
0.82772696 0.82907011 0.15755217
0.57837764 0.57831235 0.15726618
0.57906668 0.32817039 0.15736448
0.32807587 0.57850992 0.15703973
0.82841721 0.32777768 0.15767442
0.32757263 0.82952909 0.15721615
0.07793990 0.07838631 0.15782632
0.07856569 0.82754023 0.15821215
0.82837958 0.07821460 0.15800381
0.41300375 0.40978621 0.23569505
0.41173769 0.16078864 0.23688155
0.16074523 0.40949506 0.23524993
0.66171506 0.16112279 0.23711433
0.16162718 0.66026486 0.23624609
0.91090264 0.91157038 0.23721575
0.90931644 0.66202654 0.23546167
0.66100343 0.91174555 0.23696889
0.16126094 0.16065252 0.23688593
0.91067384 0.41114652 0.23664322
0.91123190 0.16122999 0.23716392
0.66173865 0.41119122 0.23702172
0.41134364 0.91156788 0.23673484
0.41223106 0.66207913 0.23564668
0.16174607 0.91157109 0.23693332
0.66128332 0.66155344 0.23666292
0.58128244 0.35730356 0.33124461
0.46648213 0.55087332 0.30584098
0.24378845 0.50899538 0.33117753
0.10237580 0.64554207 0.33037618
0.40734574 0.56480986 0.33417460
0.15114577 0.55322442 0.31636635
0.59875188 0.34149588 0.36449875
0.34460416 0.46077826 0.39418889
0.46073898 0.48331184 0.38451632
position of ions in cartesian coordinates (Angst):
11.00151452 6.36572914 0.01994099
9.61849835 8.76670725 0.01699886
8.23205515 6.36666424 0.01965599
6.84424123 8.76696813 0.02731537
12.38662905 3.96443735 0.02091396
11.00340764 1.56239078 0.03094285
9.61751542 3.96443543 0.02256327
2.68802055 1.56525723 0.01931114
15.16000828 8.76637168 0.03275020
13.77189655 6.36741930 0.01711972
12.38693768 8.76617744 0.02407428
5.45887102 6.36625876 0.01675365
8.23059670 1.56278473 0.02685402
6.84644351 3.96389045 0.02091164
5.45972042 1.56311071 0.02476573
4.07302878 3.96415132 0.01527837
12.38723077 7.16059242 2.31713209
11.00247499 4.75702449 2.31738049
9.61710613 7.16408162 2.31441772
13.77359230 4.75982209 2.30716276
11.00261083 9.56052079 2.32352101
4.07490785 2.36019702 2.31560771
8.23361821 9.56500922 2.31451127
12.39209169 2.35662698 2.32151290
8.23089830 4.76046971 2.31347584
6.84309797 7.16090293 2.31594065
5.45815615 4.75910821 2.30752213
15.16039605 7.15840855 2.31836188
9.61897525 2.35504561 2.32182522
13.77310200 9.55998983 2.32682775
6.84476868 2.35838377 2.32076451
16.54681842 9.55327941 2.33616520
5.46010357 3.15133029 4.56960600
4.06904486 5.55199885 4.55525847
2.68176309 3.15134412 4.57063155
12.38289475 5.54979741 4.56713829
6.84594579 0.75574018 4.58534922
11.00133540 7.95564273 4.57961688
4.07166799 0.75685895 4.58018631
13.77283294 7.96034671 4.57727061
9.61825940 5.55268699 4.56896191
8.23924951 3.15093990 4.57181776
6.84428422 5.55458397 4.56238299
11.00159664 3.14716928 4.58082227
8.23021682 7.96475363 4.56750842
1.29864230 0.75262900 4.58523533
5.45847692 7.94565752 4.59644462
9.61773923 0.75098032 4.59039184
6.85055975 3.93457715 6.84750978
5.45621774 1.54381796 6.88198047
4.05218109 3.93178166 6.83457797
8.22954389 1.54702631 6.88874329
5.45208878 6.33955699 6.86351883
15.15232933 8.75247605 6.89168979
13.75140973 6.35647182 6.84072953
12.38269311 8.75415795 6.88451791
2.67845278 1.54251099 6.88210772
12.37571849 3.94763822 6.87505641
10.99650611 1.54805559 6.89018400
9.61604702 3.94806740 6.88605275
9.61375538 8.75245204 6.87771819
8.24056595 6.35697677 6.84610452
6.84651017 8.75248287 6.88348451
10.99886902 6.35192934 6.87562874
8.42531366 3.43066308 9.62345500
8.22557834 5.28923015 8.88541827
5.52444781 4.88713759 9.62150617
4.71355969 6.19819559 9.59822502
7.64719566 5.42304235 9.70857828
4.74250922 5.31180432 9.19120566
8.53136651 3.27888507 10.58956799
6.37489224 4.42417917 11.45213818
7.78738099 4.64053615 11.17112669
--------------------------------------------------------------------------------------------------------
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 4617 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9000
total energy-change (2. order) : 0.4226114E+04 (-0.2538964E+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 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14343.240436
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006171 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65849836
Ewald energy TEWEN = 353896.39748005
-Hartree energ DENC = -404384.17807732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.92022968
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00018264
eigenvalues EBANDS = 2472.51288096
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4226.11375138 eV
energy without entropy = 4226.11356875 energy(sigma->0) = 4226.11369050
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11016
total energy-change (2. order) :-0.4330591E+04 (-0.3928691E+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 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14343.240436
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006171 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65849836
Ewald energy TEWEN = 353896.39748005
-Hartree energ DENC = -404384.17807732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.92022968
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00138708
eigenvalues EBANDS = -1858.07621863
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.47691793 eV
energy without entropy = -104.47553084 energy(sigma->0) = -104.47645556
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10224
total energy-change (2. order) :-0.3219479E+03 (-0.3016139E+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 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14343.240436
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006171 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65849836
Ewald energy TEWEN = 353896.39748005
-Hartree energ DENC = -404384.17807732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.92022968
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00624776
eigenvalues EBANDS = -2180.03171790
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.42478236 eV
energy without entropy = -426.43103011 energy(sigma->0) = -426.42686494
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11000
total energy-change (2. order) :-0.8525217E+01 (-0.8419915E+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 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14343.240436
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006171 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65849836
Ewald energy TEWEN = 353896.39748005
-Hartree energ DENC = -404384.17807732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.92022968
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00958155
eigenvalues EBANDS = -2188.56026881
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.94999948 eV
energy without entropy = -434.95958103 energy(sigma->0) = -434.95319333
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11176
total energy-change (2. order) :-0.2924345E+00 (-0.2915639E+00)
number of electron 674.0000010 magnetization 69.7809626
augmentation part 188.7079598 magnetization 54.6773455
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14343.240436
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006171 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99245E+01 rms(broyden)= 0.99241E+01
rms(prec ) = 0.99926E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65849836
Ewald energy TEWEN = 353896.39748005
-Hartree energ DENC = -404384.17807732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.92022968
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00963667
eigenvalues EBANDS = -2188.85275844
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.24243399 eV
energy without entropy = -435.25207065 energy(sigma->0) = -435.24564621
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9685
total energy-change (2. order) : 0.5738437E+02 (-0.1148293E+02)
number of electron 674.0000010 magnetization 66.5489010
augmentation part 198.5348540 magnetization 47.9526474
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.152584 electrons x Angstroem
Tr[quadrupol] -14333.789894
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000681 eV
added-field ion interaction 1.304900 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68045E+01 rms(broyden)= 0.68043E+01
rms(prec ) = 0.70201E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0512
1.0512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.95654566
Ewald energy TEWEN = 353896.39748005
-Hartree energ DENC = -403650.46169436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.50088780
PAW double counting = 52047.88724631 -50339.02072598
entropy T*S EENTRO = 0.00165888
eigenvalues EBANDS = -2785.07009245
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.85806077 eV
energy without entropy = -377.85971965 energy(sigma->0) = -377.85861373
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10075
total energy-change (2. order) :-0.1476449E+03 (-0.1832436E+02)
number of electron 674.0000010 magnetization 63.7305078
augmentation part 193.6209170 magnetization 52.2043157
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -2.264581 electrons x Angstroem
Tr[quadrupol] -14354.052363
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.150032 eV
added-field ion interaction -46.393468 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95034E+01 rms(broyden)= 0.95032E+01
rms(prec ) = 0.11024E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8504
1.3703 0.3304
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1307.10882716
Ewald energy TEWEN = 353896.39748005
-Hartree energ DENC = -404427.02882956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.48294074
PAW double counting = 57055.57842270 -55391.68760147
entropy T*S EENTRO = -0.01262683
eigenvalues EBANDS = -2049.29222138
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -525.50297529 eV
energy without entropy = -525.49034845 energy(sigma->0) = -525.49876634
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10152
total energy-change (2. order) : 0.7523592E+02 (-0.8226334E+01)
number of electron 674.0000010 magnetization 62.3204207
augmentation part 199.4964867 magnetization 48.4553615
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 2.213344 electrons x Angstroem
Tr[quadrupol] -14348.799684
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.143320 eV
added-field ion interaction 71.759035 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67120E+01 rms(broyden)= 0.67115E+01
rms(prec ) = 0.84451E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7929
1.6466 0.4871 0.2449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1425.26804251
Ewald energy TEWEN = 353896.39748005
-Hartree energ DENC = -403928.52528334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.41684073
PAW double counting = 60053.48077281 -58422.92293161
entropy T*S EENTRO = -0.00411138
eigenvalues EBANDS = -2561.32849680
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -450.26705372 eV
energy without entropy = -450.26294233 energy(sigma->0) = -450.26568326
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10177
total energy-change (2. order) : 0.1834181E+01 (-0.4379548E+01)
number of electron 674.0000010 magnetization 60.2213407
augmentation part 200.1235189 magnetization 48.1940996
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -2.137427 electrons x Angstroem
Tr[quadrupol] -14336.852489
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.133657 eV
added-field ion interaction -56.543119 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67835E+01 rms(broyden)= 0.67831E+01
rms(prec ) = 0.94810E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7983
2.0508 0.7110 0.3032 0.1282
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1296.97555167
Ewald energy TEWEN = 353896.39748005
-Hartree energ DENC = -403723.82258034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.09491313
PAW double counting = 60956.51258919 -59335.17397913
entropy T*S EENTRO = -0.00668194
eigenvalues EBANDS = -2627.36079883
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.43287288 eV
energy without entropy = -448.42619095 energy(sigma->0) = -448.43064557
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10450
total energy-change (2. order) : 0.4922239E+02 (-0.4527121E+01)
number of electron 674.0000010 magnetization 58.0812474
augmentation part 201.2062558 magnetization 40.1224629
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 1.147865 electrons x Angstroem
Tr[quadrupol] -14349.223112
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.038547 eV
added-field ion interaction 26.940615 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45181E+01 rms(broyden)= 0.45177E+01
rms(prec ) = 0.53935E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7503
2.2639 0.7701 0.3438 0.2671 0.1065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.55439536
Ewald energy TEWEN = 353896.39748005
-Hartree energ DENC = -403941.24837718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.49533537
PAW double counting = 61874.02307477 -60260.55122273
entropy T*S EENTRO = 0.00006308
eigenvalues EBANDS = -2436.83186253
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.21048051 eV
energy without entropy = -399.21054359 energy(sigma->0) = -399.21050153
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9597
total energy-change (2. order) : 0.2126986E+02 (-0.8041157E+00)
number of electron 674.0000010 magnetization 57.0965176
augmentation part 201.0355894 magnetization 41.6547207
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.200203 electrons x Angstroem
Tr[quadrupol] -14349.200013
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001173 eV
added-field ion interaction 4.101476 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27151E+01 rms(broyden)= 0.27150E+01
rms(prec ) = 0.30534E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7106
1.9787 0.8015 0.8015 0.2863 0.2863 0.1096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.75263035
Ewald energy TEWEN = 353896.39748005
-Hartree energ DENC = -403999.23851685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.14212506
PAW double counting = 62492.30450706 -60882.75197051
entropy T*S EENTRO = 0.01168887
eigenvalues EBANDS = -2331.50920065
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.94062331 eV
energy without entropy = -377.95231218 energy(sigma->0) = -377.94451960
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10176
total energy-change (2. order) : 0.2193988E+01 (-0.5513385E+00)
number of electron 674.0000010 magnetization 56.1025748
augmentation part 201.1113666 magnetization 40.6503471
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.182360 electrons x Angstroem
Tr[quadrupol] -14347.053838
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000973 eV
added-field ion interaction 4.280035 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21832E+01 rms(broyden)= 0.21832E+01
rms(prec ) = 0.25810E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6700
1.9136 0.8578 0.8578 0.4165 0.2675 0.2675 0.1091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.93138875
Ewald energy TEWEN = 353896.39748005
-Hartree energ DENC = -403953.76843293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.52000027
PAW double counting = 61843.75332799 -60225.23807848
entropy T*S EENTRO = -0.00560616
eigenvalues EBANDS = -2385.28734845
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.74663565 eV
energy without entropy = -375.74102949 energy(sigma->0) = -375.74476693
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10134
total energy-change (2. order) : 0.1893578E+00 (-0.2316830E+00)
number of electron 674.0000010 magnetization 54.7503769
augmentation part 200.8994237 magnetization 38.6372633
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.024203 electrons x Angstroem
Tr[quadrupol] -14346.240228
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000017 eV
added-field ion interaction 0.423620 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13722E+01 rms(broyden)= 0.13721E+01
rms(prec ) = 0.14684E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6633
1.9830 0.9003 0.9003 0.6576 0.2787 0.2787 0.1091 0.1987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.07593019
Ewald energy TEWEN = 353896.39748005
-Hartree energ DENC = -403950.60609384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.42939650
PAW double counting = 61795.52567453 -60175.48687859
entropy T*S EENTRO = -0.00124510
eigenvalues EBANDS = -2383.84217488
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.55727783 eV
energy without entropy = -375.55603273 energy(sigma->0) = -375.55686280
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10219
total energy-change (2. order) :-0.2505805E+01 (-0.1091324E+00)
number of electron 674.0000010 magnetization 53.1528540
augmentation part 200.8471774 magnetization 36.7934512
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.190827 electrons x Angstroem
Tr[quadrupol] -14346.166008
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001065 eV
added-field ion interaction -3.340035 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11543E+01 rms(broyden)= 0.11543E+01
rms(prec ) = 0.12668E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6408
2.0074 0.9662 0.9662 0.6364 0.1091 0.3021 0.3021 0.2390 0.2390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.31122635
Ewald energy TEWEN = 353896.39748005
-Hartree energ DENC = -403963.92445043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.05378221
PAW double counting = 61946.49041599 -60327.39367628
entropy T*S EENTRO = -0.01169062
eigenvalues EBANDS = -2365.93680365
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.06308308 eV
energy without entropy = -378.05139246 energy(sigma->0) = -378.05918620
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10545
total energy-change (2. order) :-0.4835323E+01 (-0.1113103E+00)
number of electron 674.0000010 magnetization 50.7636439
augmentation part 200.7539211 magnetization 34.2664843
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.230642 electrons x Angstroem
Tr[quadrupol] -14346.429243
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001556 eV
added-field ion interaction -3.348755 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11570E+01 rms(broyden)= 0.11570E+01
rms(prec ) = 0.13582E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6713
2.0099 1.0915 1.0915 0.5686 0.5442 0.5442 0.2763 0.2763 0.1091 0.2019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.30201555
Ewald energy TEWEN = 353896.39748005
-Hartree energ DENC = -403981.69092810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.30738451
PAW double counting = 61970.59448346 -60350.89681073
entropy T*S EENTRO = 0.00176321
eigenvalues EBANDS = -2350.86442707
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.89840581 eV
energy without entropy = -382.90016903 energy(sigma->0) = -382.89899355
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11500
total energy-change (2. order) :-0.5532366E+01 (-0.2402000E+00)
number of electron 674.0000010 magnetization 47.5411001
augmentation part 200.4145103 magnetization 32.0656509
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.074856 electrons x Angstroem
Tr[quadrupol] -14347.078883
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000164 eV
added-field ion interaction -1.086853 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97988E+00 rms(broyden)= 0.97985E+00
rms(prec ) = 0.10401E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7348
2.0384 1.4062 1.4062 0.9862 0.5712 0.5712 0.2794 0.2794 0.1091 0.2343
0.2018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.56531017
Ewald energy TEWEN = 353896.39748005
-Hartree energ DENC = -404011.69242437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.11434403
PAW double counting = 61893.59055370 -60271.87480401
entropy T*S EENTRO = 0.00510941
eigenvalues EBANDS = -2327.48697399
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.43077169 eV
energy without entropy = -388.43588111 energy(sigma->0) = -388.43247483
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11286
total energy-change (2. order) :-0.5602663E+01 (-0.1632179E+00)
number of electron 674.0000010 magnetization 46.1513885
augmentation part 200.1851828 magnetization 31.4070131
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.084235 electrons x Angstroem
Tr[quadrupol] -14347.754017
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000208 eV
added-field ion interaction 1.725686 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84611E+00 rms(broyden)= 0.84608E+00
rms(prec ) = 0.90223E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7149
2.0717 1.4459 1.4459 1.0097 0.5100 0.5100 0.4851 0.1091 0.2778 0.2778
0.2011 0.2345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.37780527
Ewald energy TEWEN = 353896.39748005
-Hartree energ DENC = -404038.88888773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.51308255
PAW double counting = 61833.65282725 -60210.40106628
entropy T*S EENTRO = -0.00231683
eigenvalues EBANDS = -2306.63299273
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.03343515 eV
energy without entropy = -394.03111832 energy(sigma->0) = -394.03266287
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10148
total energy-change (2. order) :-0.9739043E+00 (-0.2896180E-01)
number of electron 674.0000010 magnetization 43.1671614
augmentation part 200.1495129 magnetization 28.6662125
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.067933 electrons x Angstroem
Tr[quadrupol] -14347.698691
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000135 eV
added-field ion interaction 0.986345 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73141E+00 rms(broyden)= 0.73140E+00
rms(prec ) = 0.76331E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7331
1.9800 1.9800 1.0380 1.0380 0.7403 0.7403 0.6288 0.1091 0.2781 0.2781
0.2919 0.2280 0.1994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.63853664
Ewald energy TEWEN = 353896.39748005
-Hartree energ DENC = -404040.94667134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.02530020
PAW double counting = 61815.41755242 -60191.87465732
entropy T*S EENTRO = -0.00344557
eigenvalues EBANDS = -2304.61206789
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.00733950 eV
energy without entropy = -395.00389393 energy(sigma->0) = -395.00619098
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11406
total energy-change (2. order) :-0.2924615E+01 (-0.7550070E-01)
number of electron 674.0000010 magnetization 40.7861579
augmentation part 200.1642098 magnetization 27.2265234
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.027468 electrons x Angstroem
Tr[quadrupol] -14347.489505
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000022 eV
added-field ion interaction 0.316858 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67183E+00 rms(broyden)= 0.67183E+00
rms(prec ) = 0.70372E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7447
2.2535 2.2535 0.8926 0.8926 0.9041 0.9041 0.5865 0.3917 0.1091 0.2793
0.2793 0.2572 0.2015 0.2211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.96916264
Ewald energy TEWEN = 353896.39748005
-Hartree energ DENC = -404036.70173879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.25042815
PAW double counting = 61742.64292222 -60118.25586620
entropy T*S EENTRO = -0.00619477
eigenvalues EBANDS = -2310.17878119
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.93195461 eV
energy without entropy = -397.92575984 energy(sigma->0) = -397.92988968
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11375
total energy-change (2. order) :-0.2186580E+01 (-0.5291569E-01)
number of electron 674.0000010 magnetization 40.1578405
augmentation part 200.1611424 magnetization 27.5017463
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.000606 electrons x Angstroem
Tr[quadrupol] -14347.484161
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.021440 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61425E+00 rms(broyden)= 0.61424E+00
rms(prec ) = 0.64946E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7092
2.2582 2.2582 0.9109 0.9109 0.9180 0.9180 0.5426 0.3968 0.1091 0.2802
0.2802 0.2596 0.2184 0.2082 0.1687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.63088726
Ewald energy TEWEN = 353896.39748005
-Hartree energ DENC = -404034.04860537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.80347759
PAW double counting = 61685.36718409 -60060.31469765
entropy T*S EENTRO = -0.01718437
eigenvalues EBANDS = -2313.88770962
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.11853472 eV
energy without entropy = -400.10135035 energy(sigma->0) = -400.11280660
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10378
total energy-change (2. order) :-0.4853442E+00 (-0.6155601E-02)
number of electron 674.0000010 magnetization 38.1064665
augmentation part 200.1569205 magnetization 25.7360153
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.006843 electrons x Angstroem
Tr[quadrupol] -14347.546901
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.323957 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59015E+00 rms(broyden)= 0.59014E+00
rms(prec ) = 0.61922E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7477
2.2964 2.2964 1.0601 1.0601 0.9669 0.9669 0.5471 0.5471 0.5803 0.1091
0.2785 0.2785 0.3142 0.2450 0.2008 0.2161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.32836872
Ewald energy TEWEN = 353896.39748005
-Hartree energ DENC = -404033.77535697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.41274835
PAW double counting = 61681.25438209 -60056.18219622
entropy T*S EENTRO = -0.02046350
eigenvalues EBANDS = -2313.96947479
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.60387896 eV
energy without entropy = -400.58341546 energy(sigma->0) = -400.59705779
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11833
total energy-change (2. order) :-0.1679826E+01 (-0.3101647E-01)
number of electron 674.0000010 magnetization 32.8757397
augmentation part 200.1368765 magnetization 21.4203966
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.002575 electrons x Angstroem
Tr[quadrupol] -14347.816875
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.137239 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55849E+00 rms(broyden)= 0.55849E+00
rms(prec ) = 0.57543E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8265
3.4018 1.9769 1.4512 1.4512 0.9817 0.9817 0.6626 0.6050 0.6050 0.1091
0.3560 0.2789 0.2789 0.2643 0.2345 0.2001 0.2121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.78956602
Ewald energy TEWEN = 353896.39748005
-Hartree energ DENC = -404035.60793838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.02238714
PAW double counting = 61690.45815488 -60065.65619147
entropy T*S EENTRO = -0.02150519
eigenvalues EBANDS = -2312.61629159
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.28370523 eV
energy without entropy = -402.26220004 energy(sigma->0) = -402.27653683
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14192
total energy-change (2. order) :-0.3741350E+01 (-0.1498873E+00)
number of electron 674.0000010 magnetization 27.8220932
augmentation part 200.0801233 magnetization 18.3502166
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.028919 electrons x Angstroem
Tr[quadrupol] -14348.249871
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000024 eV
added-field ion interaction 1.455268 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49739E+00 rms(broyden)= 0.49737E+00
rms(prec ) = 0.51152E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9047
4.9406 2.0577 1.5190 1.5190 0.9302 0.9302 0.7473 0.6416 0.6416 0.4748
0.1091 0.2784 0.2784 0.3206 0.2570 0.2307 0.2011 0.2066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.10757084
Ewald energy TEWEN = 353896.39748005
-Hartree energ DENC = -404034.34623019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.93350434
PAW double counting = 61686.99501807 -60062.75396407
entropy T*S EENTRO = -0.01229239
eigenvalues EBANDS = -2315.29677569
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.02505573 eV
energy without entropy = -406.01276334 energy(sigma->0) = -406.02095826
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14238
total energy-change (2. order) :-0.3650007E+01 (-0.1241113E+00)
number of electron 674.0000010 magnetization 23.8438519
augmentation part 200.0187235 magnetization 16.4619341
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.020524 electrons x Angstroem
Tr[quadrupol] -14348.176451
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000012 eV
added-field ion interaction 0.849108 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60213E+00 rms(broyden)= 0.60212E+00
rms(prec ) = 0.64053E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9597
6.3849 2.0855 1.5747 1.5747 0.9476 0.9476 0.7450 0.6652 0.6652 0.4620
0.1091 0.3714 0.2788 0.2788 0.2802 0.2494 0.2173 0.2010 0.1966
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.50142316
Ewald energy TEWEN = 353896.39748005
-Hartree energ DENC = -404019.36396727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.88693066
PAW double counting = 61617.86580227 -59993.68259607
entropy T*S EENTRO = -0.02473975
eigenvalues EBANDS = -2330.20602955
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.67506319 eV
energy without entropy = -409.65032345 energy(sigma->0) = -409.66681661
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13316
total energy-change (2. order) :-0.2005131E+01 (-0.6369967E-01)
number of electron 674.0000010 magnetization 21.4424385
augmentation part 200.0180242 magnetization 15.8076360
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.002597 electrons x Angstroem
Tr[quadrupol] -14347.939174
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.099686 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60178E+00 rms(broyden)= 0.60177E+00
rms(prec ) = 0.64797E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9559
6.9537 2.0828 1.6113 1.6113 0.9756 0.9756 0.6907 0.6907 0.6793 0.4054
0.4054 0.1091 0.2797 0.2797 0.3125 0.2611 0.2256 0.1997 0.2052 0.1634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.55264077
Ewald energy TEWEN = 353896.39748005
-Hartree energ DENC = -404001.63759875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.09310459
PAW double counting = 61558.56428091 -59934.52205860
entropy T*S EENTRO = -0.02949939
eigenvalues EBANDS = -2347.04917678
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.68019391 eV
energy without entropy = -411.65069451 energy(sigma->0) = -411.67036078
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11494
total energy-change (2. order) :-0.8366221E+00 (-0.1689005E-01)
number of electron 674.0000010 magnetization 21.2990454
augmentation part 200.0173777 magnetization 16.8921426
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.008505 electrons x Angstroem
Tr[quadrupol] -14347.829743
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.301133 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60241E+00 rms(broyden)= 0.60241E+00
rms(prec ) = 0.64164E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9233
6.8366 2.0941 1.5802 1.5802 0.9526 0.9526 0.7041 0.6714 0.6714 0.3352
0.4768 0.4768 0.1091 0.2790 0.2790 0.3148 0.2599 0.2314 0.2006 0.2081
0.1757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.35119248
Ewald energy TEWEN = 353896.39748005
-Hartree energ DENC = -403990.54363620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.23974279
PAW double counting = 61536.30757852 -59912.50555982
entropy T*S EENTRO = -0.02276709
eigenvalues EBANDS = -2357.69148006
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.51681602 eV
energy without entropy = -412.49404893 energy(sigma->0) = -412.50922699
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10673
total energy-change (2. order) :-0.1440829E+00 (-0.8871576E-03)
number of electron 674.0000010 magnetization 22.1880735
augmentation part 200.0207757 magnetization 17.8605313
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.008681 electrons x Angstroem
Tr[quadrupol] -14347.811828
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.307364 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60342E+00 rms(broyden)= 0.60342E+00
rms(prec ) = 0.64269E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9041
6.7652 2.0649 1.5682 1.5682 0.7569 0.9438 0.9438 0.6878 0.6878 0.6547
0.4965 0.4965 0.1091 0.2790 0.2790 0.3185 0.2632 0.2297 0.2096 0.1972
0.1972 0.1726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.34496124
Ewald energy TEWEN = 353896.39748005
-Hartree energ DENC = -403989.84084119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.09013694
PAW double counting = 61535.47039942 -59911.69456798
entropy T*S EENTRO = -0.02196042
eigenvalues EBANDS = -2358.35714030
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.66089892 eV
energy without entropy = -412.63893850 energy(sigma->0) = -412.65357878
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10340
total energy-change (2. order) : 0.1765775E+00 (-0.9817242E-03)
number of electron 674.0000010 magnetization 24.2153586
augmentation part 200.0311079 magnetization 19.3236835
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.010902 electrons x Angstroem
Tr[quadrupol] -14347.891385
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction -0.353455 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57611E+00 rms(broyden)= 0.57611E+00
rms(prec ) = 0.61528E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9446
6.6101 2.1621 1.9918 1.5548 1.5548 0.9589 0.9589 0.6913 0.6913 0.6574
0.5657 0.5657 0.1091 0.3804 0.2786 0.2786 0.3434 0.3022 0.2580 0.2317
0.2009 0.2072 0.1738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.29886915
Ewald energy TEWEN = 353896.39748005
-Hartree energ DENC = -403993.86008489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.27722411
PAW double counting = 61558.53695779 -59934.80599943
entropy T*S EENTRO = -0.02694916
eigenvalues EBANDS = -2354.25245232
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.48432139 eV
energy without entropy = -412.45737223 energy(sigma->0) = -412.47533834
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12662
total energy-change (2. order) : 0.2147483E+00 (-0.4749245E-02)
number of electron 674.0000010 magnetization 28.7829613
augmentation part 200.0573682 magnetization 22.6066493
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.019947 electrons x Angstroem
Tr[quadrupol] -14348.000562
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000012 eV
added-field ion interaction -0.646691 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53349E+00 rms(broyden)= 0.53348E+00
rms(prec ) = 0.57109E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9950
6.5560 3.9418 1.9317 1.5451 1.5451 0.9939 0.9939 0.6810 0.6810 0.7091
0.6478 0.6478 0.4349 0.1091 0.3362 0.2787 0.2787 0.2895 0.2601 0.2338
0.2098 0.2006 0.2006 0.1738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.00562466
Ewald energy TEWEN = 353896.39748005
-Hartree energ DENC = -403999.17685742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.55531603
PAW double counting = 61612.03768857 -59988.55513820
entropy T*S EENTRO = -0.03111503
eigenvalues EBANDS = -2348.45320502
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.26957305 eV
energy without entropy = -412.23845801 energy(sigma->0) = -412.25920137
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14940
total energy-change (2. order) : 0.4928878E+00 (-0.1517995E-01)
number of electron 674.0000010 magnetization 33.0475726
augmentation part 200.1196708 magnetization 24.3392574
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.031270 electrons x Angstroem
Tr[quadrupol] -14348.137947
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000029 eV
added-field ion interaction -1.013819 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44146E+00 rms(broyden)= 0.44144E+00
rms(prec ) = 0.45766E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0931
6.6261 6.5246 1.9439 1.5761 1.5761 1.0681 1.0681 0.7126 0.7126 0.7018
0.6341 0.6341 0.4913 0.4913 0.1091 0.3569 0.2786 0.2786 0.2997 0.2549
0.2329 0.2009 0.2076 0.1770 0.1696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.63847984
Ewald energy TEWEN = 353896.39748005
-Hartree energ DENC = -404005.51442848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.28402944
PAW double counting = 61701.50193616 -60078.49825838
entropy T*S EENTRO = -0.01004929
eigenvalues EBANDS = -2341.52650788
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.77668522 eV
energy without entropy = -411.76663593 energy(sigma->0) = -411.77333546
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14772
total energy-change (2. order) : 0.4256516E-01 (-0.1429713E-01)
number of electron 674.0000010 magnetization 34.0134350
augmentation part 200.1625257 magnetization 24.0473845
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.046802 electrons x Angstroem
Tr[quadrupol] -14348.081872
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000064 eV
added-field ion interaction -1.517387 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58770E+00 rms(broyden)= 0.58769E+00
rms(prec ) = 0.59982E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0509
6.6265 6.5219 1.9439 1.5761 1.5761 1.0681 1.0681 0.7126 0.7126 0.7018
0.6341 0.6341 0.4913 0.4913 0.1091 0.3569 0.2786 0.2786 0.2997 0.2549
0.2329 0.2009 0.2076 0.1770 0.1696 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.13487588
Ewald energy TEWEN = 353896.39748005
-Hartree energ DENC = -404001.88692517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.70436945
PAW double counting = 61756.24959270 -60133.78136837
entropy T*S EENTRO = -0.00779205
eigenvalues EBANDS = -2344.49498585
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.73412006 eV
energy without entropy = -411.72632801 energy(sigma->0) = -411.73152271
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10349
total energy-change (2. order) : 0.1314443E+00 (-0.5563940E-03)
number of electron 674.0000010 magnetization 20.2605850
augmentation part 200.1663946 magnetization 10.1219365
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.051641 electrons x Angstroem
Tr[quadrupol] -14348.117621
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000078 eV
added-field ion interaction -1.674268 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62873E+00 rms(broyden)= 0.62873E+00
rms(prec ) = 0.64062E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0474
9.2566 2.0394 2.0394 2.0279 1.6527 1.6527 1.1114 1.1114 0.6858 0.6858
0.6958 0.6958 0.5981 0.5981 0.5635 0.1091 0.3697 0.2787 0.2787 0.3063
0.2779 0.2563 0.2328 0.2009 0.2075 0.1771 0.1701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.97798133
Ewald energy TEWEN = 353896.39748005
-Hartree energ DENC = -404003.30963901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.89908035
PAW double counting = 61771.55654797 -60149.18065401
entropy T*S EENTRO = -0.00480249
eigenvalues EBANDS = -2342.88930322
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.60267571 eV
energy without entropy = -411.59787323 energy(sigma->0) = -411.60107488
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17377
total energy-change (2. order) :-0.1000747E+01 (-0.9189244E-01)
number of electron 674.0000010 magnetization 15.5459207
augmentation part 200.1661333 magnetization 10.2567128
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.019605 electrons x Angstroem
Tr[quadrupol] -14347.110329
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000011 eV
added-field ion interaction 0.518617 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49598E+00 rms(broyden)= 0.49593E+00
rms(prec ) = 0.50607E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1530
12.0213 2.3307 2.3307 1.9836 1.7080 1.7080 1.1935 1.1935 0.6983 0.6983
0.7370 0.7370 0.5863 0.5863 0.5192 0.1091 0.3866 0.3866 0.2787 0.2787
0.3042 0.2684 0.2521 0.2327 0.2009 0.2075 0.1768 0.1701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.17093251
Ewald energy TEWEN = 353896.39748005
-Hartree energ DENC = -403952.08248766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.23436895
PAW double counting = 61570.40474227 -59947.54086104
entropy T*S EENTRO = -0.03105893
eigenvalues EBANDS = -2396.10717177
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.60342232 eV
energy without entropy = -412.57236338 energy(sigma->0) = -412.59306934
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15673
total energy-change (2. order) :-0.5020405E+00 (-0.1363165E-01)
number of electron 674.0000010 magnetization 10.0982149
augmentation part 200.1470741 magnetization 7.0756853
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.052908 electrons x Angstroem
Tr[quadrupol] -14346.617726
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000082 eV
added-field ion interaction 0.926048 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54239E+00 rms(broyden)= 0.54238E+00
rms(prec ) = 0.55157E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2243
14.8064 2.3334 2.3334 1.9466 1.7576 1.7576 1.2397 1.2397 0.7101 0.7101
0.7344 0.7344 0.5768 0.5768 0.4800 0.4800 0.3918 0.1091 0.2787 0.2787
0.3077 0.2768 0.2509 0.2330 0.2009 0.2075 0.2062 0.1771 0.1700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.57829351
Ewald energy TEWEN = 353896.39748005
-Hartree energ DENC = -403928.74272313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.48913644
PAW double counting = 61542.02202342 -59919.52911024
entropy T*S EENTRO = -0.01354401
eigenvalues EBANDS = -2419.25765212
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.10546277 eV
energy without entropy = -413.09191876 energy(sigma->0) = -413.10094810
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15246
total energy-change (2. order) :-0.1141427E+01 (-0.1204074E-01)
number of electron 674.0000010 magnetization 5.9755475
augmentation part 200.1485769 magnetization 4.5443942
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.078177 electrons x Angstroem
Tr[quadrupol] -14346.092455
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000179 eV
added-field ion interaction 0.901818 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41422E+00 rms(broyden)= 0.41421E+00
rms(prec ) = 0.42069E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2393
16.2905 2.2955 2.2955 1.9564 1.7841 1.7841 1.2416 1.2416 0.7147 0.7147
0.7098 0.7098 0.5729 0.5729 0.4591 0.4591 0.4473 0.1091 0.2787 0.2787
0.3105 0.2697 0.2641 0.2641 0.2324 0.2009 0.2075 0.1777 0.1688 0.1667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.55396608
Ewald energy TEWEN = 353896.39748005
-Hartree energ DENC = -403904.97041447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.14809368
PAW double counting = 61510.56893534 -59888.38753760
entropy T*S EENTRO = 0.01453645
eigenvalues EBANDS = -2442.52258239
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.24688956 eV
energy without entropy = -414.26142601 energy(sigma->0) = -414.25173504
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13979
total energy-change (2. order) :-0.7185573E+00 (-0.5631396E-02)
number of electron 674.0000010 magnetization 5.4707892
augmentation part 200.1660350 magnetization 4.4913135
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.095094 electrons x Angstroem
Tr[quadrupol] -14345.671787
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000265 eV
added-field ion interaction 1.664428 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24271E+00 rms(broyden)= 0.24271E+00
rms(prec ) = 0.24980E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2032
16.3264 2.3031 2.3031 1.9613 1.7801 1.7801 1.2414 1.2414 0.7151 0.7151
0.7048 0.7048 0.5758 0.5758 0.4586 0.4443 0.4443 0.1091 0.2787 0.2787
0.3083 0.2711 0.2336 0.2336 0.2077 0.2018 0.1999 0.1786 0.1695 0.1762
0.1762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.31649031
Ewald energy TEWEN = 353896.39748005
-Hartree energ DENC = -403887.86380503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.31918876
PAW double counting = 61480.71675649 -59858.61854234
entropy T*S EENTRO = 0.01237207
eigenvalues EBANDS = -2460.19602050
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.96544689 eV
energy without entropy = -414.97781895 energy(sigma->0) = -414.96957091
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10465
total energy-change (2. order) :-0.6554022E-01 (-0.3870849E-03)
number of electron 674.0000010 magnetization 5.3640900
augmentation part 200.1679855 magnetization 4.4873485
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.097778 electrons x Angstroem
Tr[quadrupol] -14345.573465
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000280 eV
added-field ion interaction 2.003143 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21843E+00 rms(broyden)= 0.21843E+00
rms(prec ) = 0.22411E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2492
17.0497 2.4575 2.4575 1.8675 1.7848 1.7848 1.2590 1.2590 0.8787 0.8787
0.6556 0.6556 0.7174 0.7174 0.5840 0.5840 0.5313 0.5313 0.1091 0.3746
0.2787 0.2787 0.3117 0.2968 0.2584 0.2584 0.2327 0.2009 0.2075 0.1769
0.1699 0.1667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.65519056
Ewald energy TEWEN = 353896.39748005
-Hartree energ DENC = -403884.27968238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.23736475
PAW double counting = 61479.85955777 -59857.77251427
entropy T*S EENTRO = 0.00990450
eigenvalues EBANDS = -2464.08892140
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.03098711 eV
energy without entropy = -415.04089161 energy(sigma->0) = -415.03428861
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12559
total energy-change (2. order) :-0.3015356E+00 (-0.1908378E-02)
number of electron 674.0000010 magnetization 3.4544318
augmentation part 200.1768651 magnetization 2.6758286
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.108653 electrons x Angstroem
Tr[quadrupol] -14345.175588
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000345 eV
added-field ion interaction 0.929205 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18018E+00 rms(broyden)= 0.18018E+00
rms(prec ) = 0.18541E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3199
19.6949 2.2127 2.2127 2.0928 2.0928 1.4754 1.4754 1.5265 1.0222 1.0222
0.6676 0.6676 0.6779 0.6779 0.5645 0.5645 0.5777 0.5777 0.4652 0.1091
0.3663 0.2787 0.2787 0.3031 0.2946 0.2563 0.2477 0.2326 0.2009 0.2075
0.1769 0.1700 0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.58118719
Ewald energy TEWEN = 353896.39748005
-Hartree energ DENC = -403871.55523133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.84988892
PAW double counting = 61510.83774084 -59889.10542317
entropy T*S EENTRO = 0.00825577
eigenvalues EBANDS = -2475.29705431
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.33252273 eV
energy without entropy = -415.34077850 energy(sigma->0) = -415.33527466
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13750
total energy-change (2. order) :-0.4543758E+00 (-0.3112843E-02)
number of electron 674.0000010 magnetization 2.3013120
augmentation part 200.2081269 magnetization 1.8990816
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.129499 electrons x Angstroem
Tr[quadrupol] -14344.493261
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000491 eV
added-field ion interaction 0.721100 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11426E+00 rms(broyden)= 0.11426E+00
rms(prec ) = 0.11958E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3374
20.8131 2.1239 2.1239 2.2426 2.2426 1.5447 1.5447 1.4584 1.0822 1.0822
0.7320 0.7320 0.6651 0.6651 0.6513 0.5655 0.5655 0.5077 0.5077 0.1091
0.3650 0.3544 0.2787 0.2787 0.3061 0.2754 0.2533 0.2464 0.2326 0.2009
0.2075 0.1769 0.1700 0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.37293689
Ewald energy TEWEN = 353896.39748005
-Hartree energ DENC = -403847.61990227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.20944702
PAW double counting = 61526.99909479 -59905.75070171
entropy T*S EENTRO = 0.00118496
eigenvalues EBANDS = -2498.34707162
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.78689857 eV
energy without entropy = -415.78808354 energy(sigma->0) = -415.78729356
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12506
total energy-change (2. order) :-0.3285220E+00 (-0.1536226E-02)
number of electron 674.0000010 magnetization 1.7280521
augmentation part 200.2211462 magnetization 1.5478857
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.158101 electrons x Angstroem
Tr[quadrupol] -14344.406058
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000731 eV
added-field ion interaction 6.540947 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10574E+00 rms(broyden)= 0.10574E+00
rms(prec ) = 0.11528E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3259
21.1460 2.2399 2.2399 2.0777 2.0777 1.6283 1.6283 1.4812 1.1374 1.1374
0.7834 0.7834 0.6518 0.6518 0.6773 0.5642 0.5642 0.5141 0.5141 0.4184
0.3766 0.1091 0.2787 0.2787 0.3056 0.2835 0.2525 0.2525 0.2326 0.2075
0.2009 0.1993 0.1769 0.1700 0.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.19254258
Ewald energy TEWEN = 353896.39748005
-Hartree energ DENC = -403834.44465022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.81022158
PAW double counting = 61522.06068657 -59900.87530307
entropy T*S EENTRO = -0.00076757
eigenvalues EBANDS = -2517.20626384
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.11542061 eV
energy without entropy = -416.11465304 energy(sigma->0) = -416.11516476
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11588
total energy-change (2. order) :-0.1945746E+00 (-0.9502757E-03)
number of electron 674.0000010 magnetization 1.2143434
augmentation part 200.2223120 magnetization 1.1357646
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.176871 electrons x Angstroem
Tr[quadrupol] -14344.327225
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000915 eV
added-field ion interaction 10.483824 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77818E-01 rms(broyden)= 0.77816E-01
rms(prec ) = 0.89044E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3285
21.6092 2.3733 2.3733 1.9534 1.9534 1.7214 1.7214 1.4675 1.1772 1.1772
0.8372 0.8372 0.7663 0.6278 0.6278 0.6002 0.6002 0.5514 0.5514 0.5041
0.1091 0.3790 0.2787 0.2787 0.3337 0.3047 0.2822 0.2556 0.2479 0.2326
0.2009 0.2075 0.1769 0.1660 0.1700 0.1723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.13523586
Ewald energy TEWEN = 353896.39748005
-Hartree energ DENC = -403826.14370628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.59349912
PAW double counting = 61516.01988138 -59894.75054972
entropy T*S EENTRO = -0.00144091
eigenvalues EBANDS = -2529.51102797
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.30999517 eV
energy without entropy = -416.30855426 energy(sigma->0) = -416.30951486
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12623
total energy-change (2. order) :-0.1652760E+00 (-0.2209127E-02)
number of electron 674.0000010 magnetization 0.7958691
augmentation part 200.2124956 magnetization 0.8172215
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.180224 electrons x Angstroem
Tr[quadrupol] -14343.823968
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000950 eV
added-field ion interaction 11.758025 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69713E-01 rms(broyden)= 0.69711E-01
rms(prec ) = 0.74018E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3376
22.3659 2.6016 2.6016 1.9563 1.9563 1.4834 1.4834 1.5076 1.5076 0.9427
0.9427 0.8218 0.8218 0.6462 0.6462 0.6459 0.6459 0.5983 0.5983 0.4894
0.4894 0.1091 0.3635 0.2787 0.2787 0.3103 0.3006 0.2731 0.2542 0.2488
0.2326 0.2009 0.2075 0.1769 0.1700 0.1657 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.40940196
Ewald energy TEWEN = 353896.39748005
-Hartree energ DENC = -403810.98229166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.41801980
PAW double counting = 61514.80439444 -59893.36748443
entropy T*S EENTRO = -0.00191675
eigenvalues EBANDS = -2546.10350790
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.47527118 eV
energy without entropy = -416.47335442 energy(sigma->0) = -416.47463226
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12039
total energy-change (2. order) :-0.3172303E-01 (-0.1432431E-02)
number of electron 674.0000010 magnetization 0.5661335
augmentation part 200.2052951 magnetization 0.6461673
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.175215 electrons x Angstroem
Tr[quadrupol] -14343.324220
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000898 eV
added-field ion interaction 10.908437 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58007E-01 rms(broyden)= 0.58006E-01
rms(prec ) = 0.60188E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3475
22.9504 2.6015 2.6015 1.9765 1.9765 1.8257 1.8257 1.4204 1.4204 1.0296
1.0296 0.8489 0.7480 0.7480 0.6201 0.6201 0.5991 0.5991 0.6450 0.5218
0.5218 0.1091 0.3644 0.3644 0.2787 0.2787 0.3054 0.2887 0.2624 0.2539
0.2479 0.2326 0.2009 0.2075 0.1769 0.1700 0.1658 0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.55986587
Ewald energy TEWEN = 353896.39748005
-Hartree energ DENC = -403798.00553223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.38378067
PAW double counting = 61513.36085617 -59891.75586732
entropy T*S EENTRO = -0.00156843
eigenvalues EBANDS = -2558.39664229
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.50699421 eV
energy without entropy = -416.50542578 energy(sigma->0) = -416.50647140
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11322
total energy-change (2. order) :-0.9145658E-01 (-0.7187349E-03)
number of electron 674.0000010 magnetization 0.4214453
augmentation part 200.2074903 magnetization 0.5141246
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.174448 electrons x Angstroem
Tr[quadrupol] -14343.003048
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000890 eV
added-field ion interaction 10.340188 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56672E-01 rms(broyden)= 0.56671E-01
rms(prec ) = 0.60099E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3494
23.1837 2.5894 2.4681 2.4681 1.9918 1.9918 1.7987 1.4628 1.4628 1.0787
1.0787 0.7928 0.7928 0.8001 0.6208 0.6208 0.5870 0.5870 0.6291 0.5583
0.5583 0.4656 0.1091 0.3738 0.2787 0.2787 0.3330 0.3037 0.2863 0.2326
0.2564 0.2540 0.2468 0.2009 0.2075 0.1769 0.1700 0.1658 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.99162438
Ewald energy TEWEN = 353896.39748005
-Hartree energ DENC = -403788.72447900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.28444149
PAW double counting = 61511.73488719 -59890.03375342
entropy T*S EENTRO = -0.00091171
eigenvalues EBANDS = -2567.19837308
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.59845079 eV
energy without entropy = -416.59753908 energy(sigma->0) = -416.59814689
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11424
total energy-change (2. order) :-0.6288490E-01 (-0.5646774E-03)
number of electron 674.0000010 magnetization 0.2990614
augmentation part 200.2114659 magnetization 0.3937531
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.172237 electrons x Angstroem
Tr[quadrupol] -14342.701153
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000868 eV
added-field ion interaction 10.209137 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54991E-01 rms(broyden)= 0.54991E-01
rms(prec ) = 0.60061E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3593
23.2883 3.7276 2.2695 2.2695 1.9931 1.9931 1.8223 1.5445 1.5445 1.1377
1.1377 0.8263 0.8263 0.6362 0.6362 0.7115 0.7115 0.6886 0.5864 0.5864
0.5282 0.5282 0.1091 0.3742 0.3742 0.2787 0.2787 0.3110 0.3014 0.2809
0.2009 0.2075 0.2326 0.2557 0.2495 0.2448 0.1769 0.1700 0.1658 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.86059648
Ewald energy TEWEN = 353896.39748005
-Hartree energ DENC = -403779.49154066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.20916300
PAW double counting = 61511.35534272 -59889.59801404
entropy T*S EENTRO = -0.00067481
eigenvalues EBANDS = -2576.34432175
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.66133569 eV
energy without entropy = -416.66066089 energy(sigma->0) = -416.66111076
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12183
total energy-change (2. order) :-0.5714756E-01 (-0.9347548E-03)
number of electron 674.0000010 magnetization 0.0077600
augmentation part 200.2153590 magnetization 0.0859691
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.155075 electrons x Angstroem
Tr[quadrupol] -14342.196209
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000704 eV
added-field ion interaction 8.266533 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38699E-01 rms(broyden)= 0.38698E-01
rms(prec ) = 0.42321E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3706
23.5494 4.4145 2.2619 2.2619 1.9884 1.9884 1.8178 1.5074 1.5074 1.1575
1.1575 0.9097 0.9097 0.8291 0.8291 0.7406 0.6482 0.6482 0.5838 0.5838
0.5295 0.5147 0.5147 0.1091 0.3739 0.3510 0.2787 0.2787 0.3049 0.3002
0.2760 0.2009 0.2075 0.2326 0.2545 0.2501 0.2433 0.1769 0.1700 0.1658
0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.91815656
Ewald energy TEWEN = 353896.39748005
-Hartree energ DENC = -403766.52847215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.13218496
PAW double counting = 61513.65826861 -59891.83870273
entropy T*S EENTRO = -0.00050190
eigenvalues EBANDS = -2587.40752996
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.71848325 eV
energy without entropy = -416.71798136 energy(sigma->0) = -416.71831595
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11770
total energy-change (2. order) :-0.1224376E+00 (-0.5244371E-03)
number of electron 674.0000010 magnetization -0.2536136
augmentation part 200.2191926 magnetization -0.1648649
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.139346 electrons x Angstroem
Tr[quadrupol] -14341.895804
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000568 eV
added-field ion interaction 7.012314 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33371E-01 rms(broyden)= 0.33370E-01
rms(prec ) = 0.38802E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3901
23.7760 5.3736 2.3878 2.3878 1.9873 1.9873 1.8916 1.4753 1.4753 1.3743
1.0216 1.0216 1.0297 0.7991 0.7991 0.7408 0.6433 0.6433 0.5848 0.5848
0.5516 0.5221 0.5221 0.4646 0.1091 0.3658 0.3658 0.2787 0.2787 0.3043
0.2945 0.2746 0.2009 0.2075 0.2326 0.2550 0.2500 0.2430 0.1769 0.1700
0.1658 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.66407353
Ewald energy TEWEN = 353896.39748005
-Hartree energ DENC = -403758.16858213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.98842575
PAW double counting = 61513.00507256 -59891.14804088
entropy T*S EENTRO = -0.00028462
eigenvalues EBANDS = -2594.52969843
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.84092084 eV
energy without entropy = -416.84063622 energy(sigma->0) = -416.84082597
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11213
total energy-change (2. order) :-0.5845640E-01 (-0.2726786E-03)
number of electron 674.0000010 magnetization -0.3593040
augmentation part 200.2202053 magnetization -0.2517218
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.128497 electrons x Angstroem
Tr[quadrupol] -14341.737302
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000483 eV
added-field ion interaction 6.082976 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34064E-01 rms(broyden)= 0.34064E-01
rms(prec ) = 0.36771E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4330
23.9297 7.3215 2.4017 2.4017 1.9851 1.9851 2.0490 1.4872 1.4872 1.3808
1.3808 1.0288 1.0288 0.8112 0.8112 0.6413 0.6413 0.6648 0.6648 0.5888
0.5888 0.6442 0.5147 0.5147 0.1091 0.3713 0.3713 0.2787 0.2787 0.3174
0.2985 0.2985 0.2727 0.2009 0.2075 0.2326 0.2547 0.2502 0.2425 0.1769
0.1700 0.1658 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.73481991
Ewald energy TEWEN = 353896.39748005
-Hartree energ DENC = -403754.04815688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91650317
PAW double counting = 61513.87641475 -59892.02249276
entropy T*S EENTRO = -0.00017217
eigenvalues EBANDS = -2597.70440662
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.89937724 eV
energy without entropy = -416.89920507 energy(sigma->0) = -416.89931985
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11232
total energy-change (2. order) :-0.1054216E+00 (-0.1961894E-03)
number of electron 674.0000010 magnetization -0.4019066
augmentation part 200.2182866 magnetization -0.2877456
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.118483 electrons x Angstroem
Tr[quadrupol] -14341.611038
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000411 eV
added-field ion interaction 5.255370 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29217E-01 rms(broyden)= 0.29217E-01
rms(prec ) = 0.31528E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4496
24.0257 8.4353 2.5213 2.5213 1.9825 1.9825 2.0350 1.4907 1.4907 1.4881
1.4881 1.0459 1.0459 0.8184 0.8184 0.6428 0.6428 0.7030 0.7030 0.5879
0.5879 0.6447 0.5223 0.5223 0.1091 0.3968 0.3968 0.2787 0.2787 0.3468
0.3062 0.3062 0.2817 0.2009 0.2075 0.2681 0.2326 0.2553 0.2499 0.2425
0.1769 0.1700 0.1671 0.1658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.90728632
Ewald energy TEWEN = 353896.39748005
-Hartree energ DENC = -403751.39322984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.80480849
PAW double counting = 61518.80042569 -59896.99281710
entropy T*S EENTRO = -0.00034501
eigenvalues EBANDS = -2599.47904078
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.00479888 eV
energy without entropy = -417.00445387 energy(sigma->0) = -417.00468388
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10775
total energy-change (2. order) :-0.6427039E-01 (-0.6981524E-04)
number of electron 674.0000010 magnetization -0.3546038
augmentation part 200.2178220 magnetization -0.2376193
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.111312 electrons x Angstroem
Tr[quadrupol] -14341.563760
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000362 eV
added-field ion interaction 4.605218 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23896E-01 rms(broyden)= 0.23896E-01
rms(prec ) = 0.25832E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5045
23.9898 9.5743 2.7401 1.8814 1.8814 1.9738 1.9738 1.6870 1.6870 0.8166
0.8166 0.9115 0.9115 0.5740 0.5740 0.6349 0.6349 0.5891 0.5891 0.5345
0.4471 0.3749 0.3749 0.3443 0.1627 0.1659 0.1691 0.1732 0.1834 0.3082
0.3029 0.1979 0.2076 0.2864 0.2766 0.2321 0.2574 0.2443 0.2461 0.2498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.25718229
Ewald energy TEWEN = 353896.39748005
-Hartree energ DENC = -403750.79535273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73888374
PAW double counting = 61520.11481242 -59898.34459177
entropy T*S EENTRO = -0.00057038
eigenvalues EBANDS = -2599.38754620
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.06906927 eV
energy without entropy = -417.06849889 energy(sigma->0) = -417.06887914
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10910
total energy-change (2. order) :-0.3087147E-01 (-0.5020908E-04)
number of electron 674.0000010 magnetization -0.2737322
augmentation part 200.2174994 magnetization -0.1791283
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.102539 electrons x Angstroem
Tr[quadrupol] -14341.573567
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000308 eV
added-field ion interaction 3.936319 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18253E-01 rms(broyden)= 0.18252E-01
rms(prec ) = 0.18460E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5071
23.8035 10.3960 2.7725 1.8923 1.8923 2.0825 2.0825 1.7100 1.7100 0.9283
0.9283 0.8185 0.8185 0.7121 0.7121 0.5824 0.5824 0.5708 0.5708 0.5637
0.4652 0.4652 0.3742 0.3742 0.3214 0.3020 0.2980 0.2980 0.1635 0.1660
0.1691 0.1738 0.1873 0.1973 0.2075 0.2757 0.2323 0.2528 0.2448 0.2448
0.2489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.58833821
Ewald energy TEWEN = 353896.39748005
-Hartree energ DENC = -403751.82949978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.71309711
PAW double counting = 61518.21391330 -59896.46009949
entropy T*S EENTRO = -0.00070902
eigenvalues EBANDS = -2597.67309442
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.09994074 eV
energy without entropy = -417.09923172 energy(sigma->0) = -417.09970440
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10480
total energy-change (2. order) :-0.6080841E-02 (-0.1946270E-04)
number of electron 674.0000010 magnetization -0.1372870
augmentation part 200.2169265 magnetization -0.0626507
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.096858 electrons x Angstroem
Tr[quadrupol] -14341.575645
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000274 eV
added-field ion interaction 3.429224 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12927E-01 rms(broyden)= 0.12927E-01
rms(prec ) = 0.13060E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5148
23.5070 11.1836 2.7891 1.9381 1.9381 2.2329 2.2329 1.7400 1.7400 1.0218
1.0218 0.9725 0.8207 0.8207 0.5745 0.5745 0.6457 0.6457 0.5614 0.5614
0.4953 0.4953 0.3810 0.3810 0.3650 0.3216 0.3024 0.2966 0.2966 0.1635
0.1660 0.1690 0.1735 0.1899 0.1961 0.2073 0.2760 0.2318 0.2536 0.2452
0.2452 0.2467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.08127715
Ewald energy TEWEN = 353896.39748005
-Hartree energ DENC = -403752.61769635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.71152557
PAW double counting = 61517.57468770 -59895.82783558
entropy T*S EENTRO = -0.00086628
eigenvalues EBANDS = -2596.37522716
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.10602158 eV
energy without entropy = -417.10515530 energy(sigma->0) = -417.10573282
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10769
total energy-change (2. order) :-0.1777555E-02 (-0.1759220E-04)
number of electron 674.0000010 magnetization -0.0870494
augmentation part 200.2158090 magnetization -0.0435247
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.091224 electrons x Angstroem
Tr[quadrupol] -14341.596801
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000243 eV
added-field ion interaction 3.229769 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70594E-02 rms(broyden)= 0.70591E-02
rms(prec ) = 0.78456E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5113
23.2857 11.6988 2.8156 2.3991 2.3991 1.9328 1.9328 1.7580 1.7580 1.1851
0.9944 0.9944 0.8196 0.8196 0.6817 0.6817 0.5753 0.5753 0.5601 0.5601
0.5188 0.5188 0.4591 0.3845 0.3616 0.3483 0.3126 0.2978 0.2978 0.3002
0.1625 0.1660 0.1688 0.1731 0.1883 0.1958 0.2072 0.2746 0.2315 0.2537
0.2464 0.2446 0.2446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.88185252
Ewald energy TEWEN = 353896.39748005
-Hartree energ DENC = -403753.74362625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.71651214
PAW double counting = 61516.57422797 -59894.82697764
entropy T*S EENTRO = -0.00097238
eigenvalues EBANDS = -2595.05692886
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.10779914 eV
energy without entropy = -417.10682676 energy(sigma->0) = -417.10747501
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8580
total energy-change (2. order) :-0.1391722E-02 (-0.5596606E-05)
number of electron 674.0000010 magnetization -0.0636657
augmentation part 200.2152838 magnetization -0.0343479
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.087697 electrons x Angstroem
Tr[quadrupol] -14341.599883
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000225 eV
added-field ion interaction 2.843225 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55296E-02 rms(broyden)= 0.55294E-02
rms(prec ) = 0.66939E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5008
23.1790 11.9768 2.9269 2.4296 2.4296 1.9118 1.9118 1.7889 1.7889 1.3443
1.0111 1.0111 0.8209 0.8209 0.5751 0.5751 0.7006 0.7006 0.5583 0.5583
0.5546 0.5546 0.4464 0.4464 0.3728 0.3728 0.1592 0.1659 0.1684 0.1722
0.1836 0.3205 0.2964 0.2964 0.3022 0.3022 0.1975 0.2069 0.2751 0.2310
0.2537 0.2486 0.2440 0.2440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.49532682
Ewald energy TEWEN = 353896.39748005
-Hartree energ DENC = -403754.44169314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.71887052
PAW double counting = 61515.97738195 -59894.23398126
entropy T*S EENTRO = -0.00101240
eigenvalues EBANDS = -2593.97219670
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.10919086 eV
energy without entropy = -417.10817846 energy(sigma->0) = -417.10885339
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7755
total energy-change (2. order) :-0.1549136E-02 (-0.3408103E-05)
number of electron 674.0000010 magnetization -0.0126286
augmentation part 200.2152421 magnetization 0.0074535
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.084980 electrons x Angstroem
Tr[quadrupol] -14341.600328
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000211 eV
added-field ion interaction 2.501586 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41120E-02 rms(broyden)= 0.41118E-02
rms(prec ) = 0.47927E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3585
15.6512 12.3944 3.0574 2.1970 2.1970 1.2795 1.2795 1.5703 1.4759 1.1038
0.8201 0.8201 0.8525 0.7539 0.7539 0.5997 0.5997 0.5391 0.5391 0.4996
0.4996 0.3973 0.1380 0.3738 0.3599 0.3279 0.1660 0.1673 0.1693 0.1779
0.2093 0.3054 0.2264 0.2877 0.2744 0.2744 0.2646 0.2491 0.2425 0.2447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.15370188
Ewald energy TEWEN = 353896.39748005
-Hartree energ DENC = -403754.97899724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.71974040
PAW double counting = 61515.50561482 -59893.76790989
entropy T*S EENTRO = -0.00102010
eigenvalues EBANDS = -2593.08998323
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.11074000 eV
energy without entropy = -417.10971990 energy(sigma->0) = -417.11039996
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7647
total energy-change (2. order) :-0.5109468E-04 (-0.3426111E-05)
number of electron 674.0000010 magnetization -0.0326293
augmentation part 200.2156332 magnetization -0.0243781
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.083058 electrons x Angstroem
Tr[quadrupol] -14341.599531
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000202 eV
added-field ion interaction 2.197210 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23078E-02 rms(broyden)= 0.23074E-02
rms(prec ) = 0.26220E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3454
15.5610 12.4355 3.1764 2.2948 2.2948 1.3809 1.3809 1.4886 1.4886 1.0284
0.8475 0.8475 0.9027 0.7772 0.7772 0.5981 0.5981 0.5554 0.5554 0.4964
0.4674 0.1295 0.4275 0.3666 0.3587 0.3587 0.3285 0.1765 0.1660 0.1675
0.1686 0.3019 0.2078 0.2254 0.2847 0.2729 0.2668 0.2629 0.2496 0.2423
0.2450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.84933532
Ewald energy TEWEN = 353896.39748005
-Hartree energ DENC = -403755.47848671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.72231073
PAW double counting = 61515.56759431 -59893.83237801
entropy T*S EENTRO = -0.00100247
eigenvalues EBANDS = -2592.28627762
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.11079109 eV
energy without entropy = -417.10978862 energy(sigma->0) = -417.11045693
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6976
total energy-change (2. order) :-0.8767883E-03 (-0.1610912E-05)
number of electron 674.0000010 magnetization -0.0104647
augmentation part 200.2156264 magnetization 0.0009472
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.081521 electrons x Angstroem
Tr[quadrupol] -14341.595091
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000194 eV
added-field ion interaction 1.913322 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20032E-02 rms(broyden)= 0.20028E-02
rms(prec ) = 0.21209E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3506
15.8263 12.4987 3.3529 2.3327 2.3327 1.6716 1.6716 1.2323 1.2323 1.4173
1.0494 0.8086 0.8086 0.7737 0.7737 0.5844 0.5844 0.5764 0.5418 0.5418
0.5026 0.5026 0.1305 0.3827 0.3827 0.3687 0.3293 0.1763 0.1659 0.1674
0.1686 0.2047 0.3079 0.2195 0.2931 0.2849 0.2739 0.2656 0.2501 0.2501
0.2416 0.2446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.56545453
Ewald energy TEWEN = 353896.39748005
-Hartree energ DENC = -403755.85558286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.72261666
PAW double counting = 61514.95933105 -59893.22565794
entropy T*S EENTRO = -0.00099620
eigenvalues EBANDS = -2591.62494648
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.11166788 eV
energy without entropy = -417.11067168 energy(sigma->0) = -417.11133581
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6584
total energy-change (2. order) :-0.1536514E-03 (-0.7251502E-06)
number of electron 674.0000010 magnetization -0.0062837
augmentation part 200.2154212 magnetization -0.0003576
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.080339 electrons x Angstroem
Tr[quadrupol] -14341.591953
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000189 eV
added-field ion interaction 1.645873 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12477E-02 rms(broyden)= 0.12472E-02
rms(prec ) = 0.13218E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3508
16.0070 12.4976 3.4957 2.5326 2.2331 1.8274 1.8274 1.1842 1.1842 1.4455
1.0500 0.8870 0.8870 0.8039 0.8039 0.5971 0.5971 0.6840 0.5357 0.5357
0.5124 0.4435 0.4435 0.1292 0.3776 0.3657 0.3657 0.3252 0.1756 0.1659
0.1683 0.1676 0.2031 0.3080 0.2180 0.2920 0.2788 0.2747 0.2654 0.2501
0.2501 0.2417 0.2448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.29801126
Ewald energy TEWEN = 353896.39748005
-Hartree energ DENC = -403756.29919458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.72434081
PAW double counting = 61515.04579323 -59893.31350274
entropy T*S EENTRO = -0.00100553
eigenvalues EBANDS = -2590.91437733
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.11182153 eV
energy without entropy = -417.11081600 energy(sigma->0) = -417.11148635
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6205
total energy-change (2. order) :-0.2455420E-03 (-0.4020270E-06)
number of electron 674.0000010 magnetization -0.0173545
augmentation part 200.2151719 magnetization -0.0131000
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.079552 electrons x Angstroem
Tr[quadrupol] -14341.562536
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000185 eV
added-field ion interaction 0.917686 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84816E-03 rms(broyden)= 0.84745E-03
rms(prec ) = 0.89369E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3479
15.6616 12.5023 3.6767 2.5918 2.3464 2.0621 2.0621 1.1744 1.1744 1.4368
1.0662 1.0662 0.9605 0.8098 0.8098 0.5980 0.5980 0.6959 0.5339 0.5339
0.5229 0.5030 0.5030 0.4029 0.1290 0.3650 0.3650 0.3423 0.3241 0.2029
0.1756 0.1660 0.1683 0.1675 0.2178 0.3038 0.2894 0.2772 0.2715 0.2662
0.2496 0.2496 0.2416 0.2448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.56982834
Ewald energy TEWEN = 353896.39748005
-Hartree energ DENC = -403756.65813519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.72562357
PAW double counting = 61515.05660068 -59893.32485326
entropy T*S EENTRO = -0.00100991
eigenvalues EBANDS = -2589.82823465
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.11206707 eV
energy without entropy = -417.11105716 energy(sigma->0) = -417.11173044
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6466
total energy-change (2. order) :-0.4268535E-03 (-0.4237833E-06)
number of electron 674.0000010 magnetization -0.0134817
augmentation part 200.2151319 magnetization -0.0075278
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.077345 electrons x Angstroem
Tr[quadrupol] -14341.716077
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000175 eV
added-field ion interaction 3.892242 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19118E-02 rms(broyden)= 0.19115E-02
rms(prec ) = 0.25967E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2368
10.7107 10.7107 3.7375 2.4378 2.4378 1.9353 1.3788 1.3788 1.5136 0.9950
0.9950 0.6167 0.6167 0.7963 0.7963 0.7236 0.7236 0.5798 0.5021 0.5021
0.0628 0.4787 0.3980 0.3980 0.3674 0.1749 0.1662 0.1675 0.1675 0.2106
0.3376 0.3250 0.3154 0.2907 0.2697 0.2738 0.2384 0.2432 0.2501 0.2476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.54439450
Ewald energy TEWEN = 353896.39748005
-Hartree energ DENC = -403756.88401122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.72605124
PAW double counting = 61514.96514212 -59893.23355154
entropy T*S EENTRO = -0.00101395
eigenvalues EBANDS = -2592.57761843
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.11249393 eV
energy without entropy = -417.11147998 energy(sigma->0) = -417.11215594
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4198
total energy-change (2. order) :-0.1379762E-03 (-0.1573298E-06)
number of electron 674.0000010 magnetization -0.0103897
augmentation part 200.2151647 magnetization -0.0056903
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.075939 electrons x Angstroem
Tr[quadrupol] -14341.785831
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000169 eV
added-field ion interaction 5.180891 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19454E-02 rms(broyden)= 0.19451E-02
rms(prec ) = 0.27888E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2314
10.5497 10.5497 3.9549 2.5626 2.5626 2.1230 1.3994 1.3994 1.4862 1.0618
1.0618 0.8573 0.8573 0.7378 0.7378 0.6059 0.6059 0.5621 0.5621 0.4865
0.4865 0.4796 0.0696 0.4015 0.3653 0.2048 0.1747 0.1663 0.1672 0.1672
0.3348 0.3297 0.3167 0.3006 0.2804 0.2694 0.2701 0.2385 0.2437 0.2483
0.2488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.83304970
Ewald energy TEWEN = 353896.39748005
-Hartree energ DENC = -403756.98378873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.72620238
PAW double counting = 61515.01308407 -59893.28196702
entropy T*S EENTRO = -0.00101707
eigenvalues EBANDS = -2593.76630858
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.11263190 eV
energy without entropy = -417.11161483 energy(sigma->0) = -417.11229288
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4024
total energy-change (2. order) :-0.1635472E-03 (-0.1072731E-06)
number of electron 674.0000010 magnetization 0.0000431
augmentation part 200.2151658 magnetization 0.0038023
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.075651 electrons x Angstroem
Tr[quadrupol] -14341.811187
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000167 eV
added-field ion interaction 5.612721 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10159E-02 rms(broyden)= 0.10153E-02
rms(prec ) = 0.13743E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2325
10.5657 10.5657 4.2936 2.6707 2.6707 2.1473 1.3129 1.3129 1.5374 1.1651
1.1651 0.8640 0.6172 0.6172 0.7608 0.7608 0.7312 0.7312 0.0388 0.5738
0.4907 0.4907 0.4871 0.4871 0.3994 0.3670 0.1747 0.1666 0.1670 0.1670
0.2040 0.3344 0.3202 0.3187 0.2976 0.2759 0.2700 0.2620 0.2388 0.2438
0.2496 0.2487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.26488080
Ewald energy TEWEN = 353896.39748005
-Hartree energ DENC = -403757.07641655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.72639854
PAW double counting = 61515.06422838 -59893.33356704
entropy T*S EENTRO = -0.00101585
eigenvalues EBANDS = -2594.10541709
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.11279545 eV
energy without entropy = -417.11177960 energy(sigma->0) = -417.11245683
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6390
total energy-change (2. order) :-0.2458349E-03 (-0.3720636E-06)
number of electron 674.0000010 magnetization -0.0000567
augmentation part 200.2151860 magnetization 0.0011650
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.075813 electrons x Angstroem
Tr[quadrupol] -14341.814429
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000168 eV
added-field ion interaction 5.624753 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10033E-02 rms(broyden)= 0.10025E-02
rms(prec ) = 0.14074E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2203
10.7604 10.3230 4.5003 2.6795 2.6795 2.1410 1.3311 1.3311 1.5600 1.2159
1.2159 0.8713 0.8510 0.8510 0.6181 0.6181 0.6714 0.6714 0.0320 0.5391
0.5391 0.5681 0.4813 0.4813 0.3990 0.3720 0.1658 0.1658 0.1674 0.1749
0.1994 0.3329 0.3226 0.3169 0.2952 0.2755 0.2700 0.2469 0.2469 0.2488
0.2488 0.2498 0.2426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.27691242
Ewald energy TEWEN = 353896.39748005
-Hartree energ DENC = -403757.24559625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.72696237
PAW double counting = 61515.14453134 -59893.41436429
entropy T*S EENTRO = -0.00100954
eigenvalues EBANDS = -2593.94859068
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.11304128 eV
energy without entropy = -417.11203174 energy(sigma->0) = -417.11270477
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3770
total energy-change (2. order) :-0.1449081E-03 (-0.8902890E-07)
number of electron 674.0000010 magnetization -0.0020323
augmentation part 200.2151794 magnetization -0.0010946
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.075933 electrons x Angstroem
Tr[quadrupol] -14341.803169
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000169 eV
added-field ion interaction 5.407051 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12466E-02 rms(broyden)= 0.12461E-02
rms(prec ) = 0.18166E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2122
10.8826 10.1757 4.5386 2.6931 2.6931 2.1416 1.3235 1.3235 1.6014 1.3859
1.1839 0.9160 0.8707 0.8707 0.6638 0.6638 0.5596 0.5596 0.6866 0.6866
0.0426 0.5639 0.5639 0.5046 0.3924 0.3643 0.3335 0.3335 0.1655 0.1675
0.1697 0.1747 0.3238 0.3179 0.2040 0.2090 0.2807 0.2807 0.2722 0.2686
0.2542 0.2384 0.2455 0.2433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.05920974
Ewald energy TEWEN = 353896.39748005
-Hartree energ DENC = -403757.32057874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.72717459
PAW double counting = 61515.11624453 -59893.38610155
entropy T*S EENTRO = -0.00100977
eigenvalues EBANDS = -2593.65623836
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.11318619 eV
energy without entropy = -417.11217642 energy(sigma->0) = -417.11284960
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2737
total energy-change (2. order) :-0.1111378E-03 (-0.1809028E-07)
number of electron 674.0000010 magnetization -0.0045898
augmentation part 200.2152103 magnetization -0.0032792
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.076154 electrons x Angstroem
Tr[quadrupol] -14341.789303
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000170 eV
added-field ion interaction 5.195618 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10345E-02 rms(broyden)= 0.10339E-02
rms(prec ) = 0.14813E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1614
11.6507 5.1258 5.1258 2.8779 2.1815 2.0334 1.5127 1.5127 1.0165 1.0165
0.9808 0.9185 0.8130 0.8130 0.5270 0.5270 0.0238 0.6944 0.6190 0.6190
0.5245 0.5245 0.3947 0.3816 0.3759 0.1714 0.1668 0.1658 0.1961 0.2016
0.3272 0.3209 0.2975 0.2897 0.2733 0.2688 0.2537 0.2433 0.2433 0.2473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.84777577
Ewald energy TEWEN = 353896.39748005
-Hartree energ DENC = -403757.29979013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.72694756
PAW double counting = 61515.07954527 -59893.34915695
entropy T*S EENTRO = -0.00100834
eigenvalues EBANDS = -2593.46572387
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.11329733 eV
energy without entropy = -417.11228899 energy(sigma->0) = -417.11296121
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3678
total energy-change (2. order) :-0.2257160E-03 (-0.8118333E-07)
number of electron 674.0000010 magnetization -0.0066699
augmentation part 200.2152086 magnetization -0.0049186
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.076409 electrons x Angstroem
Tr[quadrupol] -14341.762701
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000171 eV
added-field ion interaction 4.757046 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78500E-03 rms(broyden)= 0.78425E-03
rms(prec ) = 0.10974E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1713
11.7015 5.4105 5.4105 3.0375 2.2725 2.0762 1.5104 1.5104 1.0081 1.0081
1.0289 0.9891 0.8138 0.8138 0.5265 0.5265 0.0235 0.7245 0.6266 0.6266
0.5950 0.5195 0.5195 0.3945 0.3782 0.1715 0.1666 0.1658 0.1828 0.1958
0.3277 0.3239 0.3176 0.2911 0.2983 0.2748 0.2688 0.2520 0.2471 0.2433
0.2433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.40920255
Ewald energy TEWEN = 353896.39748005
-Hartree energ DENC = -403757.29797011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.72676386
PAW double counting = 61515.07428255 -59893.34375117
entropy T*S EENTRO = -0.00100936
eigenvalues EBANDS = -2593.02915473
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.11352305 eV
energy without entropy = -417.11251368 energy(sigma->0) = -417.11318659
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3330
total energy-change (2. order) :-0.1265953E-03 (-0.4688345E-07)
number of electron 674.0000010 magnetization -0.0043307
augmentation part 200.2152137 magnetization -0.0022186
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.076481 electrons x Angstroem
Tr[quadrupol] -14341.748521
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000171 eV
added-field ion interaction 4.533312 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54007E-03 rms(broyden)= 0.53898E-03
rms(prec ) = 0.68012E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1854
11.8210 5.7345 5.7345 3.2581 2.2039 2.1187 1.5481 1.5481 1.0157 1.0157
1.1410 1.0158 0.8408 0.8408 0.5475 0.5475 0.0210 0.7122 0.7122 0.6156
0.6156 0.5240 0.5240 0.4277 0.3935 0.3772 0.1666 0.1658 0.1711 0.1816
0.1900 0.3307 0.3216 0.2977 0.2908 0.2908 0.2737 0.2650 0.2517 0.2433
0.2433 0.2472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.18546806
Ewald energy TEWEN = 353896.39748005
-Hartree energ DENC = -403757.29711549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.72663854
PAW double counting = 61515.05598123 -59893.32527456
entropy T*S EENTRO = -0.00100946
eigenvalues EBANDS = -2592.80645133
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.11364964 eV
energy without entropy = -417.11264018 energy(sigma->0) = -417.11331315
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3295
total energy-change (2. order) :-0.8465516E-04 (-0.4583383E-07)
number of electron 674.0000010 magnetization -0.0042116
augmentation part 200.2151849 magnetization -0.0027657
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.076593 electrons x Angstroem
Tr[quadrupol] -14341.722562
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000172 eV
added-field ion interaction 4.082926 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25728E-03 rms(broyden)= 0.25499E-03
rms(prec ) = 0.26295E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1955
11.8909 6.1011 6.1011 3.2002 2.3517 2.1312 1.5513 1.5513 0.9930 0.9930
1.2071 1.1090 0.8056 0.8056 0.5888 0.5888 0.0188 0.8271 0.5305 0.5305
0.6533 0.6533 0.6493 0.5772 0.3949 0.3787 0.1666 0.1658 0.1711 0.1859
0.1815 0.3333 0.3219 0.3219 0.2903 0.2969 0.2758 0.2737 0.2436 0.2436
0.2530 0.2502 0.2472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.73508192
Ewald energy TEWEN = 353896.39748005
-Hartree energ DENC = -403757.29627939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.72659175
PAW double counting = 61515.06889481 -59893.33810885
entropy T*S EENTRO = -0.00100993
eigenvalues EBANDS = -2592.35701798
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.11373430 eV
energy without entropy = -417.11272437 energy(sigma->0) = -417.11339765
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2863
total energy-change (2. order) :-0.5711133E-04 (-0.2363275E-07)
number of electron 674.0000010 magnetization -0.0041520
augmentation part 200.2151612 magnetization -0.0029079
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.076689 electrons x Angstroem
Tr[quadrupol] -14341.709708
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000172 eV
added-field ion interaction 3.859209 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23542E-03 rms(broyden)= 0.23294E-03
rms(prec ) = 0.23926E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2098
11.8781 6.5817 6.5817 3.1649 2.3668 2.1259 1.5527 1.5527 1.0384 1.0384
1.2495 1.2495 0.9007 0.7803 0.7803 0.5731 0.5731 0.7342 0.7273 0.6087
0.6087 0.5324 0.5324 0.0172 0.4628 0.3970 0.3793 0.1666 0.1657 0.1713
0.1844 0.1844 0.3449 0.3259 0.3199 0.2964 0.2818 0.2818 0.2741 0.2590
0.2435 0.2435 0.2468 0.2517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.51136418
Ewald energy TEWEN = 353896.39748005
-Hartree energ DENC = -403757.30396231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.72659875
PAW double counting = 61515.03252667 -59893.30165876
entropy T*S EENTRO = -0.00101157
eigenvalues EBANDS = -2592.12576173
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.11379141 eV
energy without entropy = -417.11277983 energy(sigma->0) = -417.11345422
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3036
total energy-change (2. order) :-0.4549723E-04 (-0.3394087E-07)
number of electron 674.0000010 magnetization -0.0014678
augmentation part 200.2151588 magnetization -0.0003214
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.076876 electrons x Angstroem
Tr[quadrupol] -14341.696818
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000173 eV
added-field ion interaction 3.639235 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23885E-03 rms(broyden)= 0.23641E-03
rms(prec ) = 0.25857E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1876
11.1818 6.0059 6.0059 2.4687 2.0942 1.9629 1.4786 1.4786 1.3154 1.1466
0.8627 0.8627 0.7372 0.7372 0.0159 0.7790 0.5538 0.5538 0.6660 0.6048
0.4781 0.4781 0.4469 0.3933 0.1655 0.1666 0.1854 0.2120 0.3554 0.3390
0.3239 0.3239 0.2994 0.2430 0.2460 0.2483 0.2492 0.2743 0.2783 0.2851
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.29138971
Ewald energy TEWEN = 353896.39748005
-Hartree energ DENC = -403757.30092879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.72655136
PAW double counting = 61515.02145641 -59893.29057848
entropy T*S EENTRO = -0.00101092
eigenvalues EBANDS = -2591.90882954
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.11383690 eV
energy without entropy = -417.11282599 energy(sigma->0) = -417.11349993
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2872
total energy-change (2. order) :-0.2153644E-04 (-0.2508429E-07)
number of electron 674.0000010 magnetization -0.0011771
augmentation part 200.2151467 magnetization -0.0007106
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.077023 electrons x Angstroem
Tr[quadrupol] -14341.672268
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000174 eV
added-field ion interaction 3.186617 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14636E-03 rms(broyden)= 0.14235E-03
rms(prec ) = 0.18867E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2089
11.2333 6.7847 6.0346 2.6418 2.1512 2.0461 1.4787 1.4787 1.4679 1.1415
1.1415 0.8778 0.7413 0.7413 0.0138 0.7346 0.5588 0.5588 0.6682 0.6422
0.4751 0.4751 0.5128 0.4470 0.3923 0.1654 0.1665 0.1852 0.2115 0.3434
0.3309 0.3280 0.3081 0.2369 0.2431 0.2471 0.2471 0.2876 0.2709 0.2768
0.2768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.83877008
Ewald energy TEWEN = 353896.39748005
-Hartree energ DENC = -403757.29643247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.72654392
PAW double counting = 61515.04628340 -59893.31546940
entropy T*S EENTRO = -0.00101152
eigenvalues EBANDS = -2591.46065581
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.11385844 eV
energy without entropy = -417.11284693 energy(sigma->0) = -417.11352127
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3028
total energy-change (2. order) :-0.1988402E-04 (-0.3261545E-07)
number of electron 674.0000010 magnetization -0.0014453
augmentation part 200.2151456 magnetization -0.0010852
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.077113 electrons x Angstroem
Tr[quadrupol] -14341.635830
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000174 eV
added-field ion interaction 2.500076 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67585E-04 rms(broyden)= 0.58375E-04
rms(prec ) = 0.61635E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2084
11.2352 7.0857 6.0703 2.7165 2.0536 1.9111 1.9111 1.5109 1.5109 1.1534
1.1534 0.7620 0.7620 0.8398 0.8398 0.0172 0.7006 0.6276 0.6276 0.5125
0.5125 0.4749 0.4749 0.4724 0.3918 0.1654 0.1665 0.1825 0.3544 0.2111
0.2111 0.3401 0.3292 0.3229 0.3018 0.2924 0.2767 0.2767 0.2549 0.2428
0.2486 0.2468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.15222920
Ewald energy TEWEN = 353896.39748005
-Hartree energ DENC = -403757.27881499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.72644944
PAW double counting = 61515.05370198 -59893.32290467
entropy T*S EENTRO = -0.00101169
eigenvalues EBANDS = -2590.79164096
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.11387832 eV
energy without entropy = -417.11286664 energy(sigma->0) = -417.11354110
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2621
total energy-change (2. order) :-0.9227850E-05 (-0.1651726E-07)
number of electron 674.0000010 magnetization -0.0014453
augmentation part 200.2151456 magnetization -0.0010852
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.077148 electrons x Angstroem
Tr[quadrupol] -14341.588709
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000174 eV
added-field ion interaction 1.580489 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.23264206
Ewald energy TEWEN = 353896.39748005
-Hartree energ DENC = -403757.27427319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.72641189
PAW double counting = 61515.04925967 -59893.31849083
entropy T*S EENTRO = -0.00101211
eigenvalues EBANDS = -2589.87653839
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.11388755 eV
energy without entropy = -417.11287544 energy(sigma->0) = -417.11355018
--------------------------------------------------------------------------------------------------------
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 -73.9490 2 -73.9403 3 -73.9424 4 -73.9526 5 -73.9478
6 -73.9515 7 -73.9463 8 -73.9490 9 -73.9589 10 -73.9393
11 -73.9502 12 -73.9372 13 -73.9550 14 -73.9503 15 -73.9542
16 -73.9429 17 -74.4633 18 -74.4751 19 -74.4565 20 -74.4627
21 -74.4616 22 -74.4703 23 -74.4554 24 -74.4745 25 -74.4630
26 -74.4605 27 -74.4666 28 -74.4625 29 -74.4747 30 -74.4711
31 -74.4705 32 -74.4704 33 -74.4784 34 -74.4607 35 -74.4886
36 -74.4670 37 -74.4624 38 -74.4557 39 -74.4643 40 -74.4670
41 -74.4602 42 -74.4589 43 -74.4635 44 -74.4538 45 -74.4507
46 -74.4629 47 -74.4928 48 -74.4551 49 -73.9518 50 -73.9394
51 -73.9833 52 -73.9558 53 -74.0243 54 -73.9167 55 -73.9586
56 -73.9506 57 -73.9491 58 -73.9459 59 -73.9479 60 -73.9545
61 -73.9552 62 -73.9792 63 -73.9296 64 -73.9574 65 -40.5478
66 -39.9851 67 -39.5585 68 -40.1236 69 -76.7291 70 -76.3983
71 -76.7787 72 -75.8265 73 -94.9103
E-fermi : -0.2982 XC(G=0): -5.1274 alpha+bet : -5.3815
Fermi energy: -0.2981547147
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.3457 1.00000
2 -20.9744 1.00000
3 -20.8202 1.00000
4 -20.4715 1.00000
5 -12.3348 1.00000
6 -9.8965 1.00000
7 -9.7235 1.00000
8 -8.5941 1.00000
9 -8.5332 1.00000
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21 -7.0905 1.00000
22 -6.9879 1.00000
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35 -6.3417 1.00000
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55 -6.0522 1.00000
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60 -5.9167 1.00000
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62 -5.8568 1.00000
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71 -5.7223 1.00000
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87 -5.2060 1.00000
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290 -1.3576 1.00000
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295 -1.2432 1.00000
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299 -1.0522 1.00000
300 -1.0361 1.00000
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302 -0.8331 1.00000
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305 -0.8264 1.00000
306 -0.8250 1.00000
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309 -0.6882 1.00000
310 -0.6442 1.00000
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314 -0.6161 1.00000
315 -0.5773 1.00000
316 -0.5172 1.00000
317 -0.5090 1.00000
318 -0.4804 1.00000
319 -0.4311 1.00055
320 -0.4287 1.00070
321 -0.4269 1.00082
322 -0.3256 0.89618
323 -0.3104 0.69984
324 -0.2672 0.07142
325 -0.2659 0.06104
326 -0.2624 0.03512
327 -0.2602 0.02092
328 -0.2585 0.01152
329 -0.2560 -0.00038
330 -0.2523 -0.01440
331 -0.2500 -0.02076
332 -0.2496 -0.02179
333 -0.2436 -0.03223
334 -0.2417 -0.03386
335 -0.2332 -0.03469
336 -0.1963 -0.00707
337 -0.1952 -0.00656
338 -0.1915 -0.00507
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342 -0.0252 -0.00000
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344 -0.0172 -0.00000
345 -0.0147 -0.00000
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348 0.0022 -0.00000
349 0.0064 -0.00000
350 0.0071 -0.00000
351 0.0112 -0.00000
352 0.0135 -0.00000
353 0.0887 -0.00000
354 0.2882 -0.00000
355 0.2905 -0.00000
356 0.2922 -0.00000
357 0.3156 -0.00000
358 0.3161 -0.00000
359 0.3178 -0.00000
360 0.3761 -0.00000
361 0.6462 -0.00000
362 0.6590 -0.00000
363 0.6858 -0.00000
364 1.7698 0.00000
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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) -37.72076
E6 (eV) : -19.9455
E8 (eV) : -17.7752
% 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 389353.82876388837.19748************ -338.12618 -215.05939 -40.33334
Hartree399588.01544399191.93245************ -236.44246 -175.98042 14.31737
E(xc) -2991.04719 -2991.37123 -3009.35264 -0.41034 -0.17144 -0.28317
Local ************************807167.08805 552.99902 389.53565 16.11020
n-local 307.87633 300.99764 238.91907 1.47520 2.01447 0.82903
augment 3336.25944 3338.58256 3449.88885 0.72568 -1.12773 -0.36469
Kinetic 9867.69114 9875.08208 10141.23446 19.66721 1.68811 9.87172
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.69334 -39.62409 -26.78187 0.02465 0.01684 -0.01814
-------------------------------------------------------------------------------------
Total -67.30142 -67.03118 -2.93835 -0.08723 0.91608 0.12898
in kB -34.86598 -34.72598 -1.52223 -0.04519 0.47458 0.06682
external pressure = -23.70 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
-----------------------------------------------------------------------------------------------
-.504E+00 0.932E-01 0.287E+04 0.493E+00 -.660E-01 -.287E+04 0.119E-01 -.298E-01 -.103E+01 0.191E-03 0.342E-03 -.222E-03
0.441E+00 -.474E+00 0.287E+04 -.428E+00 0.471E+00 -.287E+04 -.142E-01 0.376E-02 -.991E+00 0.148E-03 -.284E-04 -.275E-03
0.693E-01 -.728E+00 0.287E+04 -.400E-01 0.736E+00 -.287E+04 -.283E-01 -.895E-02 -.103E+01 -.705E-04 0.242E-03 -.273E-03
0.122E+01 -.156E+01 0.287E+04 -.121E+01 0.157E+01 -.287E+04 -.663E-02 -.112E-01 -.102E+01 -.234E-03 -.426E-04 -.249E-03
0.106E+01 0.146E+01 0.287E+04 -.107E+01 -.143E+01 -.287E+04 0.125E-01 -.239E-01 -.104E+01 -.806E-04 0.101E-03 -.473E-03
0.768E+00 0.140E+01 0.287E+04 -.756E+00 -.136E+01 -.287E+04 -.106E-01 -.304E-01 -.108E+01 -.236E-03 -.390E-03 -.420E-03
-.596E+00 0.218E+01 0.287E+04 0.610E+00 -.215E+01 -.287E+04 -.137E-01 -.326E-01 -.105E+01 -.153E-04 -.132E-03 -.380E-03
0.165E+01 0.885E+00 0.287E+04 -.164E+01 -.882E+00 -.287E+04 -.106E-01 -.624E-02 -.103E+01 -.470E-04 -.293E-03 -.478E-03
-.199E+00 -.199E+01 0.287E+04 0.202E+00 0.199E+01 -.287E+04 0.561E-03 -.390E-02 -.102E+01 -.145E-03 0.139E-04 -.242E-03
-.909E-02 -.144E+01 0.288E+04 -.190E-01 0.145E+01 -.287E+04 0.315E-01 -.139E-01 -.103E+01 0.836E-06 0.538E-03 -.275E-03
-.154E+01 -.758E+00 0.287E+04 0.152E+01 0.753E+00 -.287E+04 0.234E-01 0.589E-02 -.997E+00 0.231E-03 -.315E-04 -.208E-03
0.330E+00 -.197E+01 0.288E+04 -.329E+00 0.199E+01 -.288E+04 0.213E-02 -.121E-01 -.102E+01 -.122E-03 0.389E-03 -.278E-03
-.164E+01 0.128E+01 0.287E+04 0.164E+01 -.128E+01 -.287E+04 0.548E-02 -.135E-02 -.107E+01 0.584E-04 -.449E-03 -.371E-03
-.101E+01 0.137E+01 0.288E+04 0.103E+01 -.134E+01 -.287E+04 -.879E-02 -.245E-01 -.104E+01 0.205E-04 -.639E-04 -.418E-03
-.781E+00 0.106E+01 0.287E+04 0.782E+00 -.107E+01 -.287E+04 -.650E-03 0.388E-02 -.996E+00 0.224E-03 -.336E-03 -.418E-03
0.683E+00 0.592E+00 0.288E+04 -.692E+00 -.574E+00 -.288E+04 0.102E-01 -.173E-01 -.103E+01 0.747E-04 0.134E-03 -.520E-03
0.533E+00 -.192E+01 0.106E+04 -.540E+00 0.193E+01 -.106E+04 0.760E-02 -.160E-01 -.373E+00 0.605E-04 0.303E-03 -.115E-02
-.154E+01 0.432E+00 0.107E+04 0.154E+01 -.413E+00 -.107E+04 -.685E-02 -.187E-01 -.416E+00 -.513E-04 0.318E-03 -.984E-03
-.251E+01 -.230E+01 0.107E+04 0.251E+01 0.234E+01 -.107E+04 0.646E-02 -.467E-01 -.361E+00 0.117E-03 0.150E-03 -.102E-02
0.398E+01 0.654E+00 0.108E+04 -.397E+01 -.621E+00 -.108E+04 -.735E-02 -.349E-01 -.328E+00 -.138E-03 0.536E-03 -.119E-02
-.265E+00 0.146E+01 0.106E+04 0.257E+00 -.147E+01 -.106E+04 0.675E-02 0.100E-01 -.390E+00 0.234E-03 -.380E-03 -.127E-02
0.267E+01 0.394E+01 0.107E+04 -.265E+01 -.395E+01 -.107E+04 -.301E-01 0.928E-02 -.375E+00 0.146E-03 -.286E-03 -.129E-02
0.622E+00 -.108E+01 0.107E+04 -.602E+00 0.110E+01 -.107E+04 -.226E-01 -.298E-01 -.339E+00 -.936E-04 -.383E-03 -.114E-02
0.191E+01 0.224E+01 0.106E+04 -.184E+01 -.225E+01 -.106E+04 -.784E-01 0.189E-02 -.432E+00 -.278E-03 -.266E-03 -.116E-02
-.368E+01 0.565E+00 0.108E+04 0.365E+01 -.515E+00 -.108E+04 0.223E-01 -.466E-01 -.397E+00 0.363E-04 0.182E-03 -.101E-02
-.706E+00 -.552E+01 0.107E+04 0.717E+00 0.553E+01 -.107E+04 -.823E-02 -.180E-01 -.334E+00 -.111E-03 0.240E-03 -.105E-02
0.118E+01 0.722E+00 0.108E+04 -.118E+01 -.725E+00 -.108E+04 0.124E-02 0.558E-02 -.327E+00 0.153E-03 0.372E-03 -.120E-02
0.256E+01 -.528E+01 0.107E+04 -.255E+01 0.528E+01 -.107E+04 0.193E-02 0.518E-02 -.353E+00 -.662E-04 0.439E-03 -.122E-02
-.277E+01 0.344E+01 0.106E+04 0.277E+01 -.345E+01 -.106E+04 -.434E-02 0.631E-02 -.395E+00 -.659E-04 -.285E-03 -.115E-02
-.365E+00 0.454E+00 0.106E+04 0.350E+00 -.473E+00 -.106E+04 0.175E-01 0.192E-01 -.423E+00 0.449E-04 -.331E-03 -.132E-02
-.137E+01 0.510E+01 0.107E+04 0.131E+01 -.510E+01 -.107E+04 0.547E-01 0.398E-02 -.418E+00 0.198E-03 -.291E-03 -.127E-02
0.136E+00 -.276E+01 0.105E+04 -.126E+00 0.266E+01 -.105E+04 -.702E-02 0.968E-01 -.509E+00 -.183E-03 -.324E-03 -.119E-02
0.879E+01 0.174E+02 -.742E+03 -.875E+01 -.174E+02 0.742E+03 -.348E-01 -.562E-02 0.316E+00 0.269E-03 0.297E-04 -.110E-02
0.153E+02 -.501E+01 -.733E+03 -.153E+02 0.501E+01 0.733E+03 0.253E-02 -.109E-02 0.375E+00 0.243E-04 0.605E-03 -.103E-02
0.104E+02 0.980E+01 -.764E+03 -.104E+02 -.979E+01 0.763E+03 0.298E-01 -.148E-01 0.382E+00 -.244E-03 0.686E-05 -.997E-03
0.280E+01 -.319E+01 -.762E+03 -.283E+01 0.316E+01 0.762E+03 0.263E-01 0.382E-01 0.419E+00 -.202E-03 0.428E-03 -.107E-02
0.258E+01 0.138E+02 -.777E+03 -.256E+01 -.138E+02 0.777E+03 -.221E-01 0.493E-02 0.371E+00 0.238E-03 -.355E-03 -.122E-02
-.408E+01 -.566E+01 -.779E+03 0.407E+01 0.565E+01 0.778E+03 0.106E-01 0.902E-02 0.397E+00 0.111E-03 -.161E-03 -.121E-02
0.292E+01 0.605E+01 -.779E+03 -.292E+01 -.608E+01 0.779E+03 0.291E-03 0.166E-01 0.391E+00 -.123E-04 -.474E-03 -.116E-02
0.708E+01 -.633E+01 -.772E+03 -.706E+01 0.639E+01 0.772E+03 -.181E-01 -.569E-01 0.394E+00 0.478E-04 0.515E-04 -.118E-02
-.162E+02 -.672E+01 -.747E+03 0.162E+02 0.669E+01 0.747E+03 -.124E-01 0.284E-01 0.431E+00 0.543E-04 0.179E-03 -.102E-02
-.893E+01 0.142E+02 -.742E+03 0.903E+01 -.142E+02 0.742E+03 -.955E-01 0.578E-02 0.479E+00 0.190E-03 -.583E-05 -.103E-02
-.245E+01 -.791E+01 -.722E+03 0.242E+01 0.792E+01 0.722E+03 0.194E-01 -.151E-01 0.293E+00 0.124E-03 0.385E-03 -.102E-02
-.960E+01 0.562E+01 -.771E+03 0.957E+01 -.567E+01 0.771E+03 0.259E-01 0.529E-01 0.384E+00 -.215E-03 0.124E-04 -.985E-03
-.673E+01 -.162E+02 -.757E+03 0.673E+01 0.162E+02 0.756E+03 -.418E-03 -.610E-01 0.424E+00 -.124E-03 -.920E-04 -.110E-02
-.169E+01 -.202E+01 -.784E+03 0.167E+01 0.202E+01 0.784E+03 0.212E-01 -.933E-02 0.390E+00 -.266E-03 -.419E-03 -.105E-02
0.401E+01 -.199E+02 -.774E+03 -.401E+01 0.198E+02 0.774E+03 -.151E-02 0.126E+00 0.181E+00 -.338E-04 0.111E-03 -.106E-02
-.367E+01 0.583E+01 -.781E+03 0.369E+01 -.582E+01 0.781E+03 -.165E-01 -.128E-01 0.376E+00 0.398E-04 -.303E-03 -.107E-02
0.103E+02 0.602E+02 -.243E+04 -.101E+02 -.607E+02 0.243E+04 -.212E+00 0.401E+00 0.104E+01 0.215E-03 0.243E-03 -.290E-03
0.270E+02 0.596E+02 -.260E+04 -.270E+02 -.597E+02 0.260E+04 -.406E-01 0.108E+00 0.100E+01 0.133E-03 -.173E-03 -.309E-03
0.699E+02 0.573E+02 -.250E+04 -.703E+02 -.582E+02 0.250E+04 0.450E+00 0.871E+00 0.220E+01 0.345E-04 0.280E-03 -.199E-03
-.106E+02 0.666E+02 -.258E+04 0.106E+02 -.666E+02 0.258E+04 -.171E-01 0.198E-01 0.834E+00 0.235E-03 -.136E-03 -.409E-03
0.248E+02 -.825E+02 -.245E+04 -.244E+02 0.833E+02 0.245E+04 -.402E+00 -.825E+00 0.238E+01 0.826E-04 0.354E-03 -.405E-03
0.131E+02 -.257E+02 -.262E+04 -.132E+02 0.258E+02 0.262E+04 0.590E-01 -.945E-01 0.913E+00 0.859E-04 -.105E-03 -.595E-03
0.539E+02 -.261E+02 -.257E+04 -.543E+02 0.263E+02 0.256E+04 0.388E+00 -.238E+00 0.123E+01 -.127E-04 0.312E-03 -.501E-03
0.893E+01 0.732E+01 -.264E+04 -.896E+01 -.727E+01 0.264E+04 0.209E-01 -.445E-01 0.988E+00 0.179E-03 -.225E-03 -.571E-03
0.116E+02 0.158E+02 -.264E+04 -.117E+02 -.159E+02 0.263E+04 0.403E-01 0.106E+00 0.998E+00 -.189E-03 -.266E-03 -.348E-03
-.239E+01 0.126E+02 -.261E+04 0.226E+01 -.126E+02 0.261E+04 0.120E+00 0.198E-01 0.101E+01 -.252E-03 0.200E-03 -.364E-03
-.285E+02 0.179E+02 -.262E+04 0.285E+02 -.179E+02 0.262E+04 0.301E-01 0.106E-01 0.960E+00 -.181E-03 -.200E-03 -.476E-03
-.793E+02 0.238E+02 -.253E+04 0.793E+02 -.238E+02 0.253E+04 0.255E-01 0.329E-01 0.349E+00 0.433E-05 0.875E-04 -.385E-03
-.156E+02 -.262E+02 -.263E+04 0.156E+02 0.262E+02 0.262E+04 -.347E-02 -.193E-01 0.101E+01 -.814E-04 -.297E-03 -.515E-03
-.480E+02 -.802E+02 -.247E+04 0.484E+02 0.801E+02 0.247E+04 -.313E+00 0.871E-01 0.526E+00 -.491E-04 0.105E-03 -.462E-03
-.594E+01 -.567E+02 -.261E+04 0.603E+01 0.568E+02 0.261E+04 -.958E-01 -.136E+00 0.102E+01 -.182E-03 -.226E-03 -.552E-03
-.385E+02 -.281E+02 -.261E+04 0.385E+02 0.281E+02 0.260E+04 -.234E-01 -.368E-01 0.965E+00 -.240E-04 0.448E-04 -.522E-03
-.143E+02 0.231E+02 -.211E+03 0.137E+02 -.229E+02 0.203E+03 0.737E+00 -.105E+01 0.786E+01 -.101E-04 0.169E-04 0.563E-04
-.559E+02 -.572E+01 -.242E+03 0.598E+02 0.496E+01 0.237E+03 -.365E+01 0.697E+00 0.555E+01 -.770E-05 -.312E-05 0.531E-04
-.260E+02 0.355E+02 -.319E+03 0.321E+02 -.390E+02 0.322E+03 -.623E+01 0.358E+01 -.341E+01 0.232E-04 0.386E-05 0.571E-04
0.245E+02 -.894E+02 -.337E+03 -.250E+02 0.970E+02 0.340E+03 0.399E+00 -.753E+01 -.336E+01 0.202E-04 -.688E-05 0.324E-04
-.482E+02 -.200E+03 -.167E+04 0.229E+02 0.222E+03 0.166E+04 0.251E+02 -.223E+02 0.778E+00 -.170E-04 -.864E-04 0.292E-03
0.170E+03 -.214E+01 -.181E+04 -.199E+03 -.179E+02 0.179E+04 0.284E+02 0.202E+02 0.267E+02 0.161E-03 0.273E-04 0.336E-03
-.181E+03 0.253E+03 -.168E+04 0.200E+03 -.284E+03 0.171E+04 -.192E+02 0.320E+02 -.250E+02 -.119E-03 0.134E-03 0.197E-03
0.260E+03 0.573E+02 -.169E+04 -.308E+03 -.646E+02 0.170E+04 0.479E+02 0.700E+01 -.126E+02 0.799E-04 -.129E-04 0.202E-03
-.191E+03 -.931E+02 -.176E+04 0.194E+03 0.101E+03 0.178E+04 -.340E+01 -.804E+01 -.172E+02 -.666E-04 -.402E-04 0.189E-03
-----------------------------------------------------------------------------------------------
-.701E+02 -.247E+02 0.199E+02 -.426E-12 -.313E-12 0.682E-12 0.701E+02 0.247E+02 -.199E+02 0.622E-04 0.185E-04 -.469E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00151 6.36573 0.01994 0.000491 -0.002131 -0.004834
9.61850 8.76671 0.01700 -0.001094 0.000489 -0.000350
8.23206 6.36666 0.01966 0.000943 -0.001187 -0.006970
6.84424 8.76697 0.02732 0.003288 -0.001093 -0.002682
12.38663 3.96444 0.02091 0.001750 -0.000590 -0.002460
11.00341 1.56239 0.03094 0.001075 0.000604 -0.002486
9.61752 3.96444 0.02256 0.000635 -0.000461 -0.006331
2.68802 1.56526 0.01931 0.001525 -0.003184 -0.009651
15.16001 8.76637 0.03275 0.003609 -0.000132 0.001198
13.77190 6.36742 0.01712 0.003296 -0.001481 -0.001000
12.38694 8.76618 0.02407 0.002509 0.000259 0.002042
5.45887 6.36626 0.01675 0.003868 -0.000082 -0.002892
8.23060 1.56278 0.02685 0.002240 0.001519 -0.002790
6.84644 3.96389 0.02091 0.002553 0.000503 -0.004280
5.45972 1.56311 0.02477 0.000276 -0.002122 -0.009931
4.07303 3.96415 0.01528 0.001110 0.000871 -0.008015
12.38723 7.16059 2.31713 0.000511 -0.001539 -0.006270
11.00247 4.75702 2.31738 -0.004922 0.000833 0.002122
9.61711 7.16408 2.31442 -0.001824 -0.002170 -0.004877
13.77359 4.75982 2.30716 0.002687 -0.001480 -0.004104
11.00261 9.56052 2.32352 -0.000841 0.001427 -0.006088
4.07491 2.36020 2.31561 -0.005340 -0.001250 -0.012741
8.23362 9.56501 2.31451 -0.003189 -0.011416 0.007729
12.39209 2.35663 2.32151 -0.002318 -0.000508 -0.006214
8.23090 4.76047 2.31348 -0.003775 0.003515 0.003736
6.84310 7.16090 2.31594 0.002477 -0.003976 0.006444
5.45816 4.75911 2.30752 0.002681 0.002554 -0.004250
15.16040 7.15841 2.31836 0.004260 0.000245 0.000703
9.61898 2.35505 2.32183 0.000581 0.004532 0.002580
13.77310 9.55999 2.32683 0.002489 -0.000666 -0.000776
6.84477 2.35838 2.32076 -0.000777 0.000472 -0.011488
16.54682 9.55328 2.33617 0.002642 -0.002353 -0.002796
5.46010 3.15133 4.56961 0.001622 -0.002050 -0.020553
4.06904 5.55200 4.55526 -0.000142 -0.000705 0.001929
2.68176 3.15134 4.57063 -0.011777 -0.002230 -0.014212
12.38289 5.54980 4.56714 -0.004193 0.000585 -0.009930
6.84595 0.75574 4.58535 0.002138 0.001380 -0.010153
11.00134 7.95564 4.57962 0.002735 -0.002781 -0.009916
4.07167 0.75686 4.58019 -0.003870 -0.006712 -0.008435
13.77283 7.96035 4.57727 -0.000507 0.000706 -0.004030
9.61826 5.55269 4.56896 -0.008939 -0.005737 0.010906
8.23925 3.15094 4.57182 -0.001384 0.002395 0.001391
6.84428 5.55458 4.56238 -0.008679 -0.004919 0.009894
11.00160 3.14717 4.58082 -0.013025 0.010435 0.004426
8.23022 7.96475 4.56751 0.000287 -0.019307 0.010176
1.29864 0.75263 4.58524 -0.004232 -0.005284 -0.009152
5.45848 7.94566 4.59644 -0.001325 -0.007815 0.008844
9.61774 0.75098 4.59039 0.000652 0.000258 -0.008161
6.85056 3.93458 6.84751 -0.007028 -0.021523 -0.007680
5.45622 1.54382 6.88198 0.000810 -0.007317 -0.018279
4.05218 3.93178 6.83458 0.002136 -0.016805 -0.024371
8.22954 1.54703 6.88874 0.000610 -0.001424 -0.002232
5.45209 6.33956 6.86352 -0.003334 -0.014052 0.022095
15.15233 8.75248 6.89169 -0.002164 -0.000304 -0.012208
13.75141 6.35647 6.84073 -0.009048 -0.006479 -0.012024
12.38269 8.75416 6.88452 -0.005475 0.002842 -0.015428
2.67845 1.54251 6.88211 -0.002101 -0.007073 -0.020827
12.37572 3.94764 6.87506 -0.008588 -0.001963 -0.014960
10.99651 1.54806 6.89018 -0.003137 0.003721 -0.021040
9.61605 3.94807 6.88605 -0.018960 0.006056 0.069814
9.61376 8.75245 6.87772 -0.001000 -0.009099 -0.009742
8.24057 6.35698 6.84610 0.007482 0.012566 -0.036665
6.84651 8.75248 6.88348 -0.005478 -0.013780 -0.007715
10.99887 6.35193 6.87563 -0.012736 -0.008804 -0.004158
8.42531 3.43066 9.62346 0.176832 -0.853087 -0.412113
8.22558 5.28923 8.88542 0.181457 -0.057951 0.490843
5.52445 4.88714 9.62151 -0.133731 0.073425 0.034935
4.71356 6.19820 9.59823 -0.147570 0.030431 0.083959
7.64720 5.42304 9.70858 -0.149381 0.376367 -0.002202
4.74251 5.31180 9.19121 0.184676 0.147141 0.128485
8.53137 3.27889 10.58957 -0.332922 0.440879 -0.020130
6.37489 4.42418 11.45214 0.050052 -0.347690 0.073419
7.78738 4.64054 11.17113 0.265819 0.335703 -0.117079
-----------------------------------------------------------------------------------
total drift: -0.000370 -0.000102 -0.005505
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.8346493050 eV
energy without entropy= -454.8336371927 energy(sigma->0) = -454.83431193
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.791
2 0.375 0.214 7.202 7.791
3 0.374 0.214 7.203 7.791
4 0.375 0.214 7.202 7.791
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 0.215 7.201 7.791
16 0.375 0.213 7.203 7.791
17 0.365 0.273 7.197 7.835
18 0.366 0.273 7.196 7.835
19 0.365 0.272 7.198 7.835
20 0.365 0.274 7.198 7.837
21 0.365 0.273 7.198 7.835
22 0.366 0.274 7.197 7.836
23 0.365 0.273 7.198 7.836
24 0.366 0.273 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 7.198 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 7.196 7.835
31 0.366 0.273 7.197 7.836
32 0.365 0.273 7.196 7.835
33 0.366 0.275 7.196 7.837
34 0.366 0.274 7.199 7.839
35 0.366 0.275 7.195 7.836
36 0.366 0.273 7.198 7.837
37 0.365 0.272 7.198 7.835
38 0.365 0.272 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 7.836
42 0.366 0.273 7.198 7.837
43 0.366 0.274 7.198 7.837
44 0.365 0.273 7.199 7.838
45 0.365 0.272 7.200 7.838
46 0.365 0.273 7.197 7.836
47 0.365 0.274 7.191 7.831
48 0.365 0.273 7.198 7.836
49 0.375 0.216 7.215 7.807
50 0.375 0.214 7.204 7.792
51 0.368 0.213 7.211 7.791
52 0.376 0.216 7.202 7.793
53 0.360 0.216 7.203 7.779
54 0.374 0.212 7.207 7.793
55 0.376 0.214 7.209 7.799
56 0.375 0.214 7.202 7.792
57 0.375 0.214 7.202 7.792
58 0.375 0.214 7.204 7.793
59 0.375 0.214 7.202 7.791
60 0.377 0.219 7.205 7.801
61 0.376 0.215 7.202 7.792
62 0.380 0.222 7.213 7.814
63 0.374 0.213 7.205 7.792
64 0.375 0.215 7.202 7.793
65 1.161 0.651 0.361 2.174
66 1.111 0.641 0.319 2.071
67 1.147 0.639 0.345 2.131
68 1.176 0.626 0.352 2.154
69 0.150 0.634 0.000 0.785
70 0.148 0.638 0.000 0.786
71 0.152 0.630 0.000 0.782
72 0.154 0.626 0.000 0.780
73 0.523 0.669 0.098 1.291
--------------------------------------------------
tot 29.40 21.36 462.31 513.07
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): 6168.612
User time (sec): 4854.883
System time (sec): 1313.729
Elapsed time (sec): 6172.477
Maximum memory used (kb): 213756.
Average memory used (kb): N/A
Minor page faults: 228708
Major page faults: 0
Voluntary context switches: 3039