iterations/neb2_max2_image05_iter1_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 2024.10.01 09:52:18
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 12 2.77 7 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 8 2.77 6 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 6 2.77 3 2.77 13 2.77 25 2.79 18 2.80
29 2.81
8 0.161 0.163 0.001- 16 2.77 15 2.77 6 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- 2 2.77 11 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 5 2.77 12 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 29 2.77 25 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 41 2.77 23 2.77 26 2.77 25 2.77
18 2.78 1 2.80 3 2.80 2 2.80
20 0.995 0.496 0.079- 34 2.76 36 2.77 28 2.77 27 2.77 18 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 38 2.77 19 2.77 23 2.77 37 2.77 30 2.77 31 2.77 17 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 31 2.77 24 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 0.246 0.080- 35 2.75 23 2.77 44 2.77 22 2.77 20 2.77 18 2.77 29 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 45 2.76 32 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 26 2.77 31 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 48 2.77 31 2.77 17 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 47 2.77 23 2.77 30 2.77 29 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 49 2.78
35 2.78 42 2.78 51 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 2.76 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 61 2.80 57 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 54 2.81 56 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 2.77 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
33 2.78 43 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 2.80 59 2.81
45 0.328 0.830 0.157- 23 2.76 46 2.76 26 2.76 19 2.76 39 2.76 38 2.77 47 2.77 62 2.78
43 2.78 41 2.78 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 47 2.78
23 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 32 2.77 40 2.77 48 2.78 53 2.78 46 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 50 2.77 60 2.77 42 2.78 33 2.78 53 2.78 51 2.80 62 2.80
43 2.80
50 0.412 0.161 0.237- 56 2.76 61 2.76 49 2.77 51 2.77 52 2.77 57 2.78 37 2.80 39 2.80
33 2.82
51 0.161 0.410 0.235- 57 2.76 35 2.76 58 2.76 50 2.77 33 2.78 53 2.79 55 2.79 49 2.80
34 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 54 2.78 49 2.78 63 2.79 51 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 58 2.77 40 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 61 2.77 52 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 50 2.78 58 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 60 2.77 58 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 59 2.77 49 2.77 64 2.77 52 2.77 62 2.78 66 2.78 44 2.80
42 2.81 41 2.82
61 0.411 0.912 0.237- 62 2.76 50 2.76 57 2.77 63 2.77 56 2.77 64 2.77 38 2.80 39 2.80
45 2.81
62 0.412 0.663 0.235- 66 2.29 64 2.76 61 2.76 63 2.77 41 2.77 60 2.78 45 2.78 53 2.79
43 2.79 49 2.80
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 60 2.77 56 2.77 38 2.80 41 2.80
36 2.81
65 0.575 0.365 0.330- 71 1.11 66 1.96 73 2.07
66 0.466 0.555 0.305- 69 0.97 65 1.96 62 2.29 60 2.78
67 0.244 0.509 0.331- 70 0.98 68 1.54
68 0.102 0.645 0.330- 70 0.97 67 1.54
69 0.411 0.555 0.331- 66 0.97
70 0.151 0.553 0.317- 68 0.97 67 0.98
71 0.596 0.342 0.367- 65 1.11
72 0.347 0.459 0.395-
73 0.464 0.481 0.387- 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
11.086898850 0.000000000 0.000000000 0.090196548 -0.052074996 0.000000000
5.543449040 9.601536270 0.000000000 0.000000000 0.104150000 0.000000000
0.000000000 0.000000000 29.052412300 0.000000000 0.000000000 0.034420550
length of vectors
11.086898850 11.086898845 29.052412300 0.104150000 0.104150000 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660829760 0.662980460 0.000669450
0.411043580 0.913044580 0.000580350
0.410975100 0.663080900 0.000638780
0.160811140 0.913072460 0.000912060
0.910822180 0.412892560 0.000708490
0.911128370 0.162723430 0.001057050
0.661037250 0.412885540 0.000746400
0.160962740 0.163025040 0.000666010
0.910902420 0.913011020 0.001107420
0.910628640 0.663154410 0.000577440
0.660794570 0.912987810 0.000825440
0.160875490 0.663041480 0.000551480
0.661011340 0.162764820 0.000911620
0.411121290 0.412836300 0.000693330
0.411067930 0.162787600 0.000838810
0.160957330 0.412870240 0.000508150
0.744425440 0.745776080 0.079742140
0.744675280 0.495461500 0.079739430
0.494392390 0.746128290 0.079636510
0.994502070 0.495742370 0.079411750
0.494548090 0.995751220 0.079961560
0.244649240 0.245858460 0.079702780
0.244556410 0.996184990 0.079658950
0.994993880 0.245507380 0.079906610
0.494493340 0.495817880 0.079599670
0.244356780 0.745803140 0.079688470
0.244487950 0.495689140 0.079399020
0.994652500 0.745568540 0.079775150
0.744932600 0.245337890 0.079909360
0.744474550 0.995688080 0.080077750
0.494570310 0.245654860 0.079857010
0.994979030 0.995025360 0.080380910
0.328383270 0.328247710 0.157261710
0.077884460 0.578293420 0.156785980
0.077796500 0.328257820 0.157335830
0.827894550 0.578054250 0.157183940
0.578130860 0.078745700 0.157812010
0.578013850 0.828621210 0.157605710
0.327852550 0.078842800 0.157640030
0.827731510 0.829109950 0.157533480
0.578404290 0.578324230 0.157222560
0.579015450 0.328215180 0.157332840
0.328074000 0.578520040 0.156983670
0.828423260 0.327842270 0.157640040
0.327563680 0.829608860 0.157159390
0.077942440 0.078441210 0.157800420
0.078531460 0.827652520 0.158146900
0.828361410 0.078278650 0.157975470
0.412861380 0.409804410 0.235572990
0.411757650 0.160808940 0.236858520
0.160763660 0.409633530 0.235258740
0.661725370 0.161182540 0.237080270
0.161557570 0.660475280 0.236115340
0.910909910 0.911628950 0.237177890
0.909306550 0.662088770 0.235450220
0.660983620 0.911825610 0.236939910
0.161281400 0.160707710 0.236856670
0.910679100 0.411214260 0.236616420
0.911237840 0.161294100 0.237112370
0.661860150 0.411203150 0.236909320
0.411355140 0.911634650 0.236707060
0.412104930 0.662598640 0.235328070
0.161725280 0.911602680 0.236893370
0.661269980 0.661567700 0.236631730
0.575152380 0.364904960 0.330092210
0.466386580 0.554606260 0.305499820
0.243960260 0.509229270 0.330984950
0.101599890 0.645223800 0.330292530
0.410774830 0.555250350 0.331449700
0.151274710 0.552539630 0.316824680
0.596044000 0.341924780 0.367375460
0.347313610 0.458686860 0.395265190
0.463615790 0.481472940 0.386628630
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
11.086898850 0.000000000 0.000000000 0.090196548 -0.052074996 0.000000000
5.543449040 9.601536270 0.000000000 0.000000000 0.104150000 0.000000000
0.000000000 0.000000000 29.052412300 0.000000000 0.000000000 0.034420550
length of vectors
11.086898850 11.086898845 29.052412300 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)
0.66082976 0.66298046 0.00066945
0.41104358 0.91304458 0.00058035
0.41097510 0.66308090 0.00063878
0.16081114 0.91307246 0.00091206
0.91082218 0.41289256 0.00070849
0.91112837 0.16272343 0.00105705
0.66103725 0.41288554 0.00074640
0.16096274 0.16302504 0.00066601
0.91090242 0.91301102 0.00110742
0.91062864 0.66315441 0.00057744
0.66079457 0.91298781 0.00082544
0.16087549 0.66304148 0.00055148
0.66101134 0.16276482 0.00091162
0.41112129 0.41283630 0.00069333
0.41106793 0.16278760 0.00083881
0.16095733 0.41287024 0.00050815
0.74442544 0.74577608 0.07974214
0.74467528 0.49546150 0.07973943
0.49439239 0.74612829 0.07963651
0.99450207 0.49574237 0.07941175
0.49454809 0.99575122 0.07996156
0.24464924 0.24585846 0.07970278
0.24455641 0.99618499 0.07965895
0.99499388 0.24550738 0.07990661
0.49449334 0.49581788 0.07959967
0.24435678 0.74580314 0.07968847
0.24448795 0.49568914 0.07939902
0.99465250 0.74556854 0.07977515
0.74493260 0.24533789 0.07990936
0.74447455 0.99568808 0.08007775
0.49457031 0.24565486 0.07985701
0.99497903 0.99502536 0.08038091
0.32838327 0.32824771 0.15726171
0.07788446 0.57829342 0.15678598
0.07779650 0.32825782 0.15733583
0.82789455 0.57805425 0.15718394
0.57813086 0.07874570 0.15781201
0.57801385 0.82862121 0.15760571
0.32785255 0.07884280 0.15764003
0.82773151 0.82910995 0.15753348
0.57840429 0.57832423 0.15722256
0.57901545 0.32821518 0.15733284
0.32807400 0.57852004 0.15698367
0.82842326 0.32784227 0.15764004
0.32756368 0.82960886 0.15715939
0.07794244 0.07844121 0.15780042
0.07853146 0.82765252 0.15814690
0.82836141 0.07827865 0.15797547
0.41286138 0.40980441 0.23557299
0.41175765 0.16080894 0.23685852
0.16076366 0.40963353 0.23525874
0.66172537 0.16118254 0.23708027
0.16155757 0.66047528 0.23611534
0.91090991 0.91162895 0.23717789
0.90930655 0.66208877 0.23545022
0.66098362 0.91182561 0.23693991
0.16128140 0.16070771 0.23685667
0.91067910 0.41121426 0.23661642
0.91123784 0.16129410 0.23711237
0.66186015 0.41120315 0.23690932
0.41135514 0.91163465 0.23670706
0.41210493 0.66259864 0.23532807
0.16172528 0.91160268 0.23689337
0.66126998 0.66156770 0.23663173
0.57515238 0.36490496 0.33009221
0.46638658 0.55460626 0.30549982
0.24396026 0.50922927 0.33098495
0.10159989 0.64522380 0.33029253
0.41077483 0.55525035 0.33144970
0.15127471 0.55253963 0.31682468
0.59604400 0.34192478 0.36737546
0.34731361 0.45868686 0.39526519
0.46361579 0.48147294 0.38662863
position of ions in cartesian coordinates (Angst):
11.00175110 6.36563093 0.01944914
9.61861469 8.76663065 0.01686057
8.23219454 6.36659531 0.01855810
6.84446749 8.76689834 0.02649754
12.38704225 3.96440289 0.02058334
11.00363712 1.56239492 0.03070985
9.61766308 3.96433549 0.02168472
2.68829862 1.56529083 0.01934920
15.16031306 8.76630842 0.03217322
13.77221030 6.36730112 0.01677602
12.38726396 8.76608557 0.02398102
5.45914694 6.36621682 0.01602182
8.23084435 1.56279232 0.02648476
6.84659715 3.96386271 0.02014291
5.45987333 1.56301105 0.02436945
4.07324277 3.96418858 0.01476298
12.38754125 7.16059608 2.31670153
11.00270508 4.75719156 2.31662280
9.61740257 7.16397784 2.31363272
13.77406642 4.75988835 2.30710290
11.00290079 9.56074145 2.32307621
4.07530522 2.36061892 2.31555803
8.23367291 9.56490631 2.31428466
12.39235415 2.35724801 2.32147978
8.23093879 4.76061336 2.31256243
6.84348060 7.16085590 2.31514229
5.45844066 4.75937726 2.30673307
15.16063287 7.15860338 2.31766055
9.61901048 2.35562065 2.32155967
13.77346016 9.56013521 2.32645181
6.84502620 2.35866405 2.32003878
16.54710424 9.55377208 2.33525934
5.46037655 3.15168229 4.56883204
4.06923723 5.55250525 4.55501093
2.68220242 3.15177936 4.57098540
12.38319741 5.55020885 4.56657263
6.84620114 0.75607969 4.58481958
11.00180054 7.95603660 4.57882607
4.07192910 0.75701200 4.57982315
13.77310428 7.96072926 4.57672761
9.61862076 5.55280107 4.56769464
8.23892985 3.15136996 4.57089854
6.84431961 5.55468115 4.56075431
11.00202181 3.14778945 4.57982344
8.23055983 7.96551956 4.56585940
1.29897480 0.75315612 4.58448286
5.45871992 7.94673569 4.59454894
9.61789287 0.75159530 4.58956849
6.84908222 3.93475191 6.84396363
5.45655158 1.54401287 6.88131138
4.05315304 3.93311120 6.83483391
8.22998944 1.54760000 6.88775375
5.45248349 6.34157736 6.85972021
15.15273466 8.75303843 6.89058985
13.75164510 6.35706934 6.84039687
12.38291734 8.75492667 6.88367596
2.67898557 1.54304091 6.88125763
12.37615236 3.94828863 6.87427779
10.99692738 1.54867115 6.88868633
9.61746024 3.94818196 6.88278724
9.61425305 8.75309316 6.87691110
8.24204747 6.36196487 6.83684812
6.84645482 8.75278620 6.88232386
10.99880021 6.35206627 6.87472258
8.39948831 3.50364821 9.58997498
8.24521238 5.32507212 8.87550673
5.52764923 4.88938331 9.61591123
4.70319296 6.19513972 9.59579476
7.63222101 5.33125637 9.62941334
4.74014269 5.30522930 9.20452123
8.50372213 3.28300318 10.67314333
6.39333810 4.40409852 11.48340727
7.80908208 4.62287990 11.23249437
--------------------------------------------------------------------------------------------------------
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 4615 (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) : 0.4224679E+04 (-0.2538749E+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] -14354.806897
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006176 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65849907
Ewald energy TEWEN = 353795.29856123
-Hartree energ DENC = -404285.87557614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.77510483
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00188494
eigenvalues EBANDS = 2474.02163462
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4224.67889568 eV
energy without entropy = 4224.68078062 energy(sigma->0) = 4224.67952400
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11024
total energy-change (2. order) :-0.4329051E+04 (-0.3928552E+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] -14354.806897
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006176 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65849907
Ewald energy TEWEN = 353795.29856123
-Hartree energ DENC = -404285.87557614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.77510483
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00330877
eigenvalues EBANDS = -1855.03483998
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.37238521 eV
energy without entropy = -104.37569398 energy(sigma->0) = -104.37348813
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10208
total energy-change (2. order) :-0.3218200E+03 (-0.3015239E+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] -14354.806897
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006176 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65849907
Ewald energy TEWEN = 353795.29856123
-Hartree energ DENC = -404285.87557614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.77510483
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00686539
eigenvalues EBANDS = -2176.85836323
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.19235184 eV
energy without entropy = -426.19921723 energy(sigma->0) = -426.19464030
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10944
total energy-change (2. order) :-0.8511629E+01 (-0.8407735E+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] -14354.806897
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006176 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65849907
Ewald energy TEWEN = 353795.29856123
-Hartree energ DENC = -404285.87557614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.77510483
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00954791
eigenvalues EBANDS = -2185.37267487
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.70398095 eV
energy without entropy = -434.71352886 energy(sigma->0) = -434.70716359
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11160
total energy-change (2. order) :-0.2900242E+00 (-0.2891854E+00)
number of electron 674.0000009 magnetization 69.7828431
augmentation part 188.6885272 magnetization 54.6503157
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14354.806897
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006176 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99032E+01 rms(broyden)= 0.99028E+01
rms(prec ) = 0.99719E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65849907
Ewald energy TEWEN = 353795.29856123
-Hartree energ DENC = -404285.87557614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.77510483
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00971476
eigenvalues EBANDS = -2185.66286591
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.99400514 eV
energy without entropy = -435.00371991 energy(sigma->0) = -434.99724340
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9691
total energy-change (2. order) : 0.5730906E+02 (-0.1150408E+02)
number of electron 674.0000010 magnetization 66.5615195
augmentation part 198.5401732 magnetization 47.9489419
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.152521 electrons x Angstroem
Tr[quadrupol] -14345.475291
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000681 eV
added-field ion interaction 1.304167 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67927E+01 rms(broyden)= 0.67925E+01
rms(prec ) = 0.70109E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0517
1.0517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.95580990
Ewald energy TEWEN = 353795.29856123
-Hartree energ DENC = -403553.70174146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.14647861
PAW double counting = 52026.73397995 -50317.90209566
entropy T*S EENTRO = 0.00184040
eigenvalues EBANDS = -2780.16841422
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.68494793 eV
energy without entropy = -377.68678832 energy(sigma->0) = -377.68556139
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10106
total energy-change (2. order) :-0.1503138E+03 (-0.1849248E+02)
number of electron 674.0000009 magnetization 63.7570475
augmentation part 193.3681518 magnetization 52.2227304
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -2.365936 electrons x Angstroem
Tr[quadrupol] -14366.156654
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.163763 eV
added-field ion interaction -41.407842 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95626E+01 rms(broyden)= 0.95623E+01
rms(prec ) = 0.11148E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8511
1.3755 0.3268
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1312.08071867
Ewald energy TEWEN = 353795.29856123
-Hartree energ DENC = -404331.43942409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.38540504
PAW double counting = 56989.93776892 -55325.89118802
entropy T*S EENTRO = -0.01595013
eigenvalues EBANDS = -2051.30523316
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -527.99870823 eV
energy without entropy = -527.98275810 energy(sigma->0) = -527.99339152
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10150
total energy-change (2. order) : 0.7213055E+02 (-0.8486620E+01)
number of electron 674.0000010 magnetization 62.3394708
augmentation part 199.3419583 magnetization 48.9540265
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 2.388023 electrons x Angstroem
Tr[quadrupol] -14360.138584
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.166834 eV
added-field ion interaction 70.294377 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69508E+01 rms(broyden)= 0.69502E+01
rms(prec ) = 0.87692E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7864
1.6434 0.4792 0.2368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1423.77986638
Ewald energy TEWEN = 353795.29856123
-Hartree energ DENC = -403822.81166040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.79389838
PAW double counting = 59988.59290257 -58358.08336102
entropy T*S EENTRO = -0.01100554
eigenvalues EBANDS = -2570.37799423
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -455.86815930 eV
energy without entropy = -455.85715376 energy(sigma->0) = -455.86449079
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10171
total energy-change (2. order) : 0.1450688E+02 (-0.4260555E+01)
number of electron 674.0000009 magnetization 60.2285754
augmentation part 200.4608634 magnetization 49.2850683
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -2.028650 electrons x Angstroem
Tr[quadrupol] -14348.592604
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.120399 eV
added-field ion interaction -53.663025 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64955E+01 rms(broyden)= 0.64950E+01
rms(prec ) = 0.90643E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7899
2.0147 0.7146 0.3018 0.1285
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1299.86889966
Ewald energy TEWEN = 353795.29856123
-Hartree energ DENC = -403622.93702698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.25699770
PAW double counting = 60910.09473215 -59289.18590352
entropy T*S EENTRO = -0.00240180
eigenvalues EBANDS = -2622.70576974
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -441.36127800 eV
energy without entropy = -441.35887619 energy(sigma->0) = -441.36047739
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10426
total energy-change (2. order) : 0.4413640E+02 (-0.4408079E+01)
number of electron 674.0000010 magnetization 58.0354179
augmentation part 201.1588004 magnetization 40.2316436
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 1.103873 electrons x Angstroem
Tr[quadrupol] -14361.828403
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.035649 eV
added-field ion interaction 35.787407 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44532E+01 rms(broyden)= 0.44528E+01
rms(prec ) = 0.53420E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7494
2.2360 0.7830 0.3578 0.2625 0.1075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1389.40408118
Ewald energy TEWEN = 353795.29856123
-Hartree energ DENC = -403856.81831514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.55312255
PAW double counting = 61774.71093102 -60160.90975728
entropy T*S EENTRO = 0.00740524
eigenvalues EBANDS = -2427.42153989
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.22487777 eV
energy without entropy = -397.23228300 energy(sigma->0) = -397.22734618
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9620
total energy-change (2. order) : 0.1976311E+02 (-0.7900984E+00)
number of electron 674.0000010 magnetization 57.0195640
augmentation part 200.9323076 magnetization 41.7557666
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.164505 electrons x Angstroem
Tr[quadrupol] -14361.462909
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000792 eV
added-field ion interaction 4.351591 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27755E+01 rms(broyden)= 0.27754E+01
rms(prec ) = 0.31500E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7100
1.9494 0.8153 0.8153 0.2846 0.2846 0.1107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.00312256
Ewald energy TEWEN = 353795.29856123
-Hartree energ DENC = -403921.77949876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.25270256
PAW double counting = 62361.87975933 -60751.49299938
entropy T*S EENTRO = 0.01279569
eigenvalues EBANDS = -2308.58684556
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.46176902 eV
energy without entropy = -377.47456471 energy(sigma->0) = -377.46603425
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10157
total energy-change (2. order) : 0.2695846E+01 (-0.5282458E+00)
number of electron 674.0000010 magnetization 56.0057287
augmentation part 201.0278564 magnetization 40.6537316
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.127507 electrons x Angstroem
Tr[quadrupol] -14358.868418
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000476 eV
added-field ion interaction 1.090282 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21616E+01 rms(broyden)= 0.21616E+01
rms(prec ) = 0.25349E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6690
1.8728 0.8873 0.8873 0.3935 0.2661 0.2661 0.1101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.74213016
Ewald energy TEWEN = 353795.29856123
-Hartree energ DENC = -403877.32233967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.66696641
PAW double counting = 61741.44571332 -60122.44783028
entropy T*S EENTRO = -0.00857331
eigenvalues EBANDS = -2357.09118397
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.76592279 eV
energy without entropy = -374.75734948 energy(sigma->0) = -374.76306502
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10190
total energy-change (2. order) : 0.6254498E-01 (-0.2381135E+00)
number of electron 674.0000010 magnetization 54.7101669
augmentation part 200.8490153 magnetization 38.6592827
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.030790 electrons x Angstroem
Tr[quadrupol] -14358.315867
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000028 eV
added-field ion interaction -0.355142 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13851E+01 rms(broyden)= 0.13850E+01
rms(prec ) = 0.14668E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6597
1.9564 0.9167 0.9167 0.6260 0.2763 0.2763 0.1102 0.1993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.29715370
Ewald energy TEWEN = 353795.29856123
-Hartree energ DENC = -403868.17742895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.56348339
PAW double counting = 61677.51879631 -60056.85021794
entropy T*S EENTRO = -0.00078531
eigenvalues EBANDS = -2364.30357355
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.70337781 eV
energy without entropy = -374.70259250 energy(sigma->0) = -374.70311604
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10210
total energy-change (2. order) :-0.2375138E+01 (-0.1089555E+00)
number of electron 674.0000010 magnetization 53.1898029
augmentation part 200.8373126 magnetization 36.9896958
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.235654 electrons x Angstroem
Tr[quadrupol] -14358.213737
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001625 eV
added-field ion interaction -3.421233 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11717E+01 rms(broyden)= 0.11717E+01
rms(prec ) = 0.12787E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6375
1.9959 0.9620 0.9620 0.6104 0.1102 0.3075 0.3075 0.2411 0.2411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.22946610
Ewald energy TEWEN = 353795.29856123
-Hartree energ DENC = -403874.92058296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.27459663
PAW double counting = 61825.25501378 -60205.62507728
entropy T*S EENTRO = -0.01526947
eigenvalues EBANDS = -2353.52585670
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.07851536 eV
energy without entropy = -377.06324589 energy(sigma->0) = -377.07342554
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10468
total energy-change (2. order) :-0.4628860E+01 (-0.1072699E+00)
number of electron 674.0000010 magnetization 50.6678450
augmentation part 200.7597634 magnetization 34.3554870
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.259273 electrons x Angstroem
Tr[quadrupol] -14358.486866
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001967 eV
added-field ion interaction -3.764141 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11346E+01 rms(broyden)= 0.11345E+01
rms(prec ) = 0.12893E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6754
2.0187 1.0967 1.0967 0.6258 0.6258 0.4292 0.2745 0.2745 0.1102 0.2017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.88621536
Ewald energy TEWEN = 353795.29856123
-Hartree energ DENC = -403890.76288945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.40250340
PAW double counting = 61880.08488443 -60260.38786539
entropy T*S EENTRO = 0.00163818
eigenvalues EBANDS = -2339.18105679
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.70737571 eV
energy without entropy = -381.70901389 energy(sigma->0) = -381.70792177
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11586
total energy-change (2. order) :-0.6048096E+01 (-0.2574258E+00)
number of electron 674.0000010 magnetization 47.6860103
augmentation part 200.4484797 magnetization 32.1797938
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.074922 electrons x Angstroem
Tr[quadrupol] -14359.276838
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000164 eV
added-field ion interaction -1.087725 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10075E+01 rms(broyden)= 0.10074E+01
rms(prec ) = 0.10591E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7311
2.0683 1.3886 1.3886 0.9531 0.5697 0.5697 0.2790 0.2790 0.1102 0.2339
0.2016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.56443416
Ewald energy TEWEN = 353795.29856123
-Hartree energ DENC = -403923.71097564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.84215795
PAW double counting = 61841.94138245 -60220.84246660
entropy T*S EENTRO = 0.00230948
eigenvalues EBANDS = -2312.80150794
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.75547159 eV
energy without entropy = -387.75778107 energy(sigma->0) = -387.75624142
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11218
total energy-change (2. order) :-0.5208808E+01 (-0.1537450E+00)
number of electron 674.0000010 magnetization 46.0924208
augmentation part 200.2418312 magnetization 31.2707508
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.055228 electrons x Angstroem
Tr[quadrupol] -14359.775965
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000089 eV
added-field ion interaction 0.801797 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87102E+00 rms(broyden)= 0.87099E+00
rms(prec ) = 0.93343E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7159
2.0858 1.4308 1.4308 1.0105 0.5239 0.5239 0.4842 0.1102 0.2767 0.2767
0.2369 0.2008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.45403160
Ewald energy TEWEN = 353795.29856123
-Hartree energ DENC = -403947.77160774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.63550142
PAW double counting = 61791.36170446 -60169.03784249
entropy T*S EENTRO = -0.00322766
eigenvalues EBANDS = -2293.85203410
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.96427997 eV
energy without entropy = -392.96105230 energy(sigma->0) = -392.96320408
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10241
total energy-change (2. order) :-0.1132874E+01 (-0.3702552E-01)
number of electron 674.0000010 magnetization 43.4336964
augmentation part 200.1958136 magnetization 28.9111081
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.020897 electrons x Angstroem
Tr[quadrupol] -14359.723723
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000013 eV
added-field ion interaction 0.303381 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74559E+00 rms(broyden)= 0.74558E+00
rms(prec ) = 0.77852E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7310
1.9893 1.9893 1.0550 1.0550 0.7264 0.7264 0.5823 0.1102 0.2770 0.2770
0.2881 0.2278 0.1994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.95569154
Ewald energy TEWEN = 353795.29856123
-Hartree energ DENC = -403949.76614415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.13792604
PAW double counting = 61752.23849929 -60129.33880895
entropy T*S EENTRO = -0.00322865
eigenvalues EBANDS = -2292.57028331
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.09715365 eV
energy without entropy = -394.09392500 energy(sigma->0) = -394.09607743
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11307
total energy-change (2. order) :-0.2892857E+01 (-0.7419222E-01)
number of electron 674.0000010 magnetization 41.5515278
augmentation part 200.1705729 magnetization 27.8451101
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.024404 electrons x Angstroem
Tr[quadrupol] -14359.589013
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000017 eV
added-field ion interaction -0.135860 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66778E+00 rms(broyden)= 0.66777E+00
rms(prec ) = 0.70575E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7298
2.1788 2.1788 0.9610 0.9610 0.8298 0.8298 0.5427 0.3927 0.1102 0.2789
0.2789 0.2526 0.2012 0.2207
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.51644569
Ewald energy TEWEN = 353795.29856123
-Hartree energ DENC = -403948.03471875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.38867791
PAW double counting = 61653.95745768 -60029.80922594
entropy T*S EENTRO = -0.00456733
eigenvalues EBANDS = -2296.25327443
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.99001062 eV
energy without entropy = -396.98544329 energy(sigma->0) = -396.98848818
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11055
total energy-change (2. order) :-0.2047393E+01 (-0.3982688E-01)
number of electron 674.0000010 magnetization 40.8937737
augmentation part 200.1514560 magnetization 27.8933055
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.054536 electrons x Angstroem
Tr[quadrupol] -14359.625424
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000087 eV
added-field ion interaction -1.930764 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60114E+00 rms(broyden)= 0.60113E+00
rms(prec ) = 0.63048E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7014
2.1791 2.1791 0.9756 0.9756 0.8602 0.8602 0.4571 0.4571 0.1102 0.2820
0.2820 0.2463 0.2463 0.2157 0.1945
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.72147259
Ewald energy TEWEN = 353795.29856123
-Hartree energ DENC = -403948.76959462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.93338677
PAW double counting = 61602.86966784 -59978.08418743
entropy T*S EENTRO = -0.01468099
eigenvalues EBANDS = -2294.94266258
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.03740388 eV
energy without entropy = -399.02272289 energy(sigma->0) = -399.03251021
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10437
total energy-change (2. order) :-0.6175433E+00 (-0.6697302E-02)
number of electron 674.0000010 magnetization 38.4155892
augmentation part 200.1462471 magnetization 25.7125528
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.060374 electrons x Angstroem
Tr[quadrupol] -14359.719166
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000107 eV
added-field ion interaction -2.858001 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57856E+00 rms(broyden)= 0.57856E+00
rms(prec ) = 0.60039E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7558
2.2562 2.2562 1.1435 1.1435 0.9975 0.9975 0.5453 0.5453 0.5659 0.1102
0.2777 0.2777 0.3160 0.2451 0.2005 0.2149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.79421602
Ewald energy TEWEN = 353795.29856123
-Hartree energ DENC = -403949.51033886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.41949034
PAW double counting = 61601.59332166 -59976.81906312
entropy T*S EENTRO = -0.01865504
eigenvalues EBANDS = -2293.36311278
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.65494722 eV
energy without entropy = -399.63629219 energy(sigma->0) = -399.64872888
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12123
total energy-change (2. order) :-0.2039002E+01 (-0.4510161E-01)
number of electron 674.0000010 magnetization 33.5391428
augmentation part 200.1282912 magnetization 21.9284536
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.058460 electrons x Angstroem
Tr[quadrupol] -14360.057214
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000100 eV
added-field ion interaction -3.116219 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55631E+00 rms(broyden)= 0.55630E+00
rms(prec ) = 0.57231E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8161
3.3368 1.9983 1.4094 1.4094 0.9591 0.9591 0.6630 0.6038 0.6038 0.1102
0.3515 0.2783 0.2783 0.2634 0.2365 0.1998 0.2123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.53600408
Ewald energy TEWEN = 353795.29856123
-Hartree energ DENC = -403953.59868416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.78801619
PAW double counting = 61611.97152290 -59987.50298592
entropy T*S EENTRO = -0.02112275
eigenvalues EBANDS = -2289.11589443
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.69394954 eV
energy without entropy = -401.67282679 energy(sigma->0) = -401.68690862
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13882
total energy-change (2. order) :-0.3578214E+01 (-0.1375617E+00)
number of electron 674.0000010 magnetization 28.2900693
augmentation part 200.0809978 magnetization 18.5181670
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.063261 electrons x Angstroem
Tr[quadrupol] -14360.454013
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000117 eV
added-field ion interaction -3.183404 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52636E+00 rms(broyden)= 0.52635E+00
rms(prec ) = 0.55411E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8940
4.7958 2.0782 1.5001 1.5001 0.9111 0.9111 0.7355 0.6522 0.6522 0.4758
0.1102 0.2777 0.2777 0.3202 0.2545 0.2307 0.2007 0.2084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.46880196
Ewald energy TEWEN = 353795.29856123
-Hartree energ DENC = -403954.60142282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.95088124
PAW double counting = 61587.95384487 -59963.73671443
entropy T*S EENTRO = -0.01310134
eigenvalues EBANDS = -2288.54364785
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.27216381 eV
energy without entropy = -405.25906247 energy(sigma->0) = -405.26779670
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14185
total energy-change (2. order) :-0.3688207E+01 (-0.1355676E+00)
number of electron 674.0000010 magnetization 23.3335180
augmentation part 199.9971659 magnetization 15.6588888
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.086089 electrons x Angstroem
Tr[quadrupol] -14360.565098
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000217 eV
added-field ion interaction -4.075287 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61157E+00 rms(broyden)= 0.61155E+00
rms(prec ) = 0.66445E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9707
6.6128 2.0882 1.5699 1.5699 0.9447 0.9447 0.6723 0.6723 0.6931 0.5012
0.1102 0.3665 0.2782 0.2782 0.2831 0.2476 0.2154 0.2007 0.1947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.57681960
Ewald energy TEWEN = 353795.29856123
-Hartree energ DENC = -403944.80753715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.92962517
PAW double counting = 61511.70598715 -59887.36848662
entropy T*S EENTRO = -0.02358194
eigenvalues EBANDS = -2298.22239147
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.96037072 eV
energy without entropy = -408.93678878 energy(sigma->0) = -408.95251007
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13574
total energy-change (2. order) :-0.2120500E+01 (-0.8867512E-01)
number of electron 674.0000010 magnetization 21.5472513
augmentation part 199.9893092 magnetization 16.0352873
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.104949 electrons x Angstroem
Tr[quadrupol] -14360.581920
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000322 eV
added-field ion interaction -4.341802 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58724E+00 rms(broyden)= 0.58723E+00
rms(prec ) = 0.62898E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9537
7.0215 2.0737 1.5943 1.5943 0.9776 0.9776 0.6850 0.6850 0.6419 0.4139
0.4139 0.1102 0.2791 0.2791 0.3017 0.2542 0.2208 0.2034 0.1987 0.1472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.31019950
Ewald energy TEWEN = 353795.29856123
-Hartree energ DENC = -403929.83267607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.00623246
PAW double counting = 61448.97465589 -59824.81311283
entropy T*S EENTRO = -0.02950238
eigenvalues EBANDS = -2312.94586214
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.08087102 eV
energy without entropy = -411.05136864 energy(sigma->0) = -411.07103690
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10972
total energy-change (2. order) :-0.8698653E+00 (-0.9958579E-02)
number of electron 674.0000010 magnetization 22.5846136
augmentation part 199.9822656 magnetization 18.0333610
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.109390 electrons x Angstroem
Tr[quadrupol] -14360.584832
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000350 eV
added-field ion interaction -4.199172 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59113E+00 rms(broyden)= 0.59113E+00
rms(prec ) = 0.62653E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9319
6.9122 2.0867 1.5488 1.5488 0.9349 0.9349 0.5160 0.6601 0.6601 0.6767
0.5146 0.5146 0.1102 0.2782 0.2782 0.3146 0.2576 0.2345 0.2003 0.2099
0.1784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.45280112
Ewald energy TEWEN = 353795.29856123
-Hartree energ DENC = -403923.28140194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.10871150
PAW double counting = 61438.40920401 -59814.49519685
entropy T*S EENTRO = -0.02505850
eigenvalues EBANDS = -2319.36899022
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.95073634 eV
energy without entropy = -411.92567784 energy(sigma->0) = -411.94238351
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10243
total energy-change (2. order) : 0.9981335E-01 (-0.2671686E-02)
number of electron 674.0000010 magnetization 25.3100323
augmentation part 199.9902855 magnetization 20.0972854
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.103279 electrons x Angstroem
Tr[quadrupol] -14360.652693
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000312 eV
added-field ion interaction -3.656440 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55593E+00 rms(broyden)= 0.55593E+00
rms(prec ) = 0.58665E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9592
6.7081 1.8120 2.0660 1.5078 1.5078 0.9123 0.9123 0.6659 0.6749 0.6749
0.6209 0.6209 0.1102 0.3573 0.2779 0.2779 0.3112 0.2547 0.2380 0.2005
0.2101 0.1802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.99557121
Ewald energy TEWEN = 353795.29856123
-Hartree energ DENC = -403927.96081086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.22686512
PAW double counting = 61443.55035791 -59819.47729920
entropy T*S EENTRO = -0.02992076
eigenvalues EBANDS = -2315.40488097
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.85092300 eV
energy without entropy = -411.82100224 energy(sigma->0) = -411.84094941
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11376
total energy-change (2. order) : 0.3874220E+00 (-0.8171744E-02)
number of electron 674.0000010 magnetization 27.7182605
augmentation part 199.9886017 magnetization 20.8699293
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.096682 electrons x Angstroem
Tr[quadrupol] -14360.785140
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000273 eV
added-field ion interaction -3.134407 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50755E+00 rms(broyden)= 0.50755E+00
rms(prec ) = 0.53478E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9887
6.6046 3.0745 2.0387 1.4945 1.4945 0.9437 0.9437 0.6730 0.6730 0.6978
0.6978 0.6404 0.4153 0.1102 0.2779 0.2779 0.3238 0.2753 0.2575 0.2361
0.2005 0.2099 0.1798
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.51764311
Ewald energy TEWEN = 353795.29856123
-Hartree energ DENC = -403936.86442684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.73461265
PAW double counting = 61473.94417298 -59849.91887430
entropy T*S EENTRO = -0.02592064
eigenvalues EBANDS = -2307.09990247
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.46350096 eV
energy without entropy = -411.43758032 energy(sigma->0) = -411.45486075
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10865
total energy-change (2. order) : 0.2863095E-01 (-0.5086252E-02)
number of electron 674.0000010 magnetization 33.0464020
augmentation part 199.9996979 magnetization 24.9435141
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.100370 electrons x Angstroem
Tr[quadrupol] -14360.809947
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000295 eV
added-field ion interaction -3.553462 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49455E+00 rms(broyden)= 0.49455E+00
rms(prec ) = 0.52074E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0779
6.4554 5.6680 1.9791 1.4900 1.4900 1.0918 1.0918 0.7758 0.7758 0.6582
0.6582 0.5670 0.5670 0.1102 0.3582 0.2780 0.2780 0.3072 0.2562 0.2374
0.2101 0.2004 0.1796 0.1870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.09856705
Ewald energy TEWEN = 353795.29856123
-Hartree energ DENC = -403939.94132333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.90736219
PAW double counting = 61505.31789680 -59881.62858077
entropy T*S EENTRO = -0.01633510
eigenvalues EBANDS = -2303.42165139
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.43487001 eV
energy without entropy = -411.41853491 energy(sigma->0) = -411.42942497
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13137
total energy-change (2. order) : 0.2993151E+00 (-0.1790840E-01)
number of electron 674.0000010 magnetization 32.4920904
augmentation part 200.0257731 magnetization 22.6228595
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.108892 electrons x Angstroem
Tr[quadrupol] -14360.822938
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000347 eV
added-field ion interaction -4.180039 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62292E+00 rms(broyden)= 0.62291E+00
rms(prec ) = 0.63888E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0185
6.6014 4.9574 1.9868 1.4778 1.4778 1.0908 1.0908 0.7809 0.7809 0.6602
0.6602 0.5725 0.5725 0.1532 0.1102 0.3563 0.2780 0.2780 0.3066 0.2560
0.2374 0.2101 0.2004 0.1796 0.1873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.47193737
Ewald energy TEWEN = 353795.29856123
-Hartree energ DENC = -403939.24515857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.59837964
PAW double counting = 61569.91015190 -59947.23995119
entropy T*S EENTRO = -0.00727872
eigenvalues EBANDS = -2302.87282985
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.13555487 eV
energy without entropy = -411.12827615 energy(sigma->0) = -411.13312863
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10096
total energy-change (2. order) :-0.2060884E+00 (-0.5376546E-03)
number of electron 674.0000010 magnetization 20.6953200
augmentation part 200.0238915 magnetization 10.9550188
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.107190 electrons x Angstroem
Tr[quadrupol] -14360.810054
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000336 eV
added-field ion interaction -4.114731 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60431E+00 rms(broyden)= 0.60431E+00
rms(prec ) = 0.62051E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0416
8.5981 2.0326 2.0326 2.0189 1.5256 1.5256 1.1609 1.1609 0.8052 0.8052
0.6631 0.6631 0.5820 0.5820 0.1102 0.3750 0.2780 0.2780 0.3199 0.2970
0.2547 0.2374 0.2100 0.2005 0.1798 0.1846
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.53725642
Ewald energy TEWEN = 353795.29856123
-Hartree energ DENC = -403938.33442134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.35853261
PAW double counting = 61563.53106746 -59940.79071655
entropy T*S EENTRO = -0.00804068
eigenvalues EBANDS = -2303.88451573
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.34164327 eV
energy without entropy = -411.33360259 energy(sigma->0) = -411.33896304
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16413
total energy-change (2. order) :-0.1208261E+01 (-0.7250107E-01)
number of electron 674.0000010 magnetization 11.5914830
augmentation part 200.0592377 magnetization 6.4136961
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.075151 electrons x Angstroem
Tr[quadrupol] -14360.053436
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000165 eV
added-field ion interaction -2.884831 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51702E+00 rms(broyden)= 0.51698E+00
rms(prec ) = 0.52380E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2335
13.5296 2.2863 2.2863 2.0659 1.5408 1.5408 1.2717 1.2717 0.7699 0.7699
0.6703 0.6703 0.6240 0.6240 0.5117 0.1102 0.3547 0.2779 0.2779 0.3101
0.2727 0.2569 0.2372 0.2100 0.2005 0.1796 0.1843
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.76732732
Ewald energy TEWEN = 353795.29856123
-Hartree energ DENC = -403892.66849074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.57887320
PAW double counting = 61427.89699619 -59804.97757026
entropy T*S EENTRO = -0.03189982
eigenvalues EBANDS = -2350.36433429
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.54990385 eV
energy without entropy = -412.51800403 energy(sigma->0) = -412.53927058
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15949
total energy-change (2. order) : 0.3739259E-01 (-0.3343272E-01)
number of electron 674.0000010 magnetization 5.3008651
augmentation part 200.0818213 magnetization 3.6698801
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.037274 electrons x Angstroem
Tr[quadrupol] -14359.273757
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000041 eV
added-field ion interaction -0.874785 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48765E+00 rms(broyden)= 0.48762E+00
rms(prec ) = 0.49363E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3007
16.3276 2.2791 2.2791 2.0981 1.5801 1.5801 1.2453 1.2453 0.7491 0.7491
0.6897 0.6897 0.6141 0.6141 0.5199 0.1102 0.2780 0.2780 0.3542 0.3285
0.2945 0.2630 0.2399 0.2399 0.2101 0.2005 0.1797 0.1838
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.77749779
Ewald energy TEWEN = 353795.29856123
-Hartree energ DENC = -403853.36177203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.34119317
PAW double counting = 61349.23007718 -59726.48512079
entropy T*S EENTRO = 0.00906254
eigenvalues EBANDS = -2391.27264367
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.51251126 eV
energy without entropy = -412.52157380 energy(sigma->0) = -412.51553211
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14572
total energy-change (2. order) :-0.8720344E+00 (-0.1327611E-01)
number of electron 674.0000010 magnetization 5.3642329
augmentation part 200.1057312 magnetization 4.5250354
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.019077 electrons x Angstroem
Tr[quadrupol] -14358.773003
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000011 eV
added-field ion interaction -0.447722 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28714E+00 rms(broyden)= 0.28713E+00
rms(prec ) = 0.29419E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2552
16.2688 2.2844 2.2844 2.0955 1.5789 1.5789 1.2440 1.2440 0.7464 0.7464
0.6888 0.6888 0.6098 0.6098 0.5188 0.1102 0.3519 0.2780 0.2780 0.3229
0.2887 0.2625 0.2326 0.2326 0.2102 0.2005 0.1799 0.1832 0.0818
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.20459116
Ewald energy TEWEN = 353795.29856123
-Hartree energ DENC = -403830.79014705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.36767397
PAW double counting = 61308.50538964 -59685.72241594
entropy T*S EENTRO = 0.00821480
eigenvalues EBANDS = -2414.20704682
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.38454570 eV
energy without entropy = -413.39276050 energy(sigma->0) = -413.38728396
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10402
total energy-change (2. order) :-0.2449503E+00 (-0.2212214E-03)
number of electron 674.0000010 magnetization 5.9157837
augmentation part 200.1046842 magnetization 5.0865901
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.019018 electrons x Angstroem
Tr[quadrupol] -14358.748199
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000011 eV
added-field ion interaction -0.446327 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27440E+00 rms(broyden)= 0.27440E+00
rms(prec ) = 0.28107E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2971
16.9621 2.4269 2.4269 1.9532 1.6490 1.6490 1.2463 1.2463 0.8262 0.8262
0.7065 0.7065 0.6449 0.6449 0.6647 0.6647 0.5165 0.1102 0.3599 0.2780
0.2780 0.3122 0.2943 0.2571 0.2492 0.2376 0.2100 0.2005 0.1796 0.1841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.20598544
Ewald energy TEWEN = 353795.29856123
-Hartree energ DENC = -403829.90088979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.11838209
PAW double counting = 61314.91053194 -59692.15834285
entropy T*S EENTRO = 0.00786670
eigenvalues EBANDS = -2415.06222407
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.62949600 eV
energy without entropy = -413.63736270 energy(sigma->0) = -413.63211824
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12923
total energy-change (2. order) :-0.5232141E+00 (-0.1901639E-02)
number of electron 674.0000010 magnetization 4.3071554
augmentation part 200.1240223 magnetization 3.4702959
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.006233 electrons x Angstroem
Tr[quadrupol] -14358.483521
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.146272 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25587E+00 rms(broyden)= 0.25587E+00
rms(prec ) = 0.26618E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3468
19.0500 2.3567 2.3567 1.9018 1.9018 1.6888 1.2647 1.2647 1.0078 1.0078
0.7056 0.7056 0.6596 0.6596 0.6384 0.6384 0.5161 0.1102 0.3677 0.2780
0.2780 0.3388 0.3057 0.2608 0.2511 0.2378 0.2005 0.2100 0.2260 0.1796
0.1841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.50605029
Ewald energy TEWEN = 353795.29856123
-Hartree energ DENC = -403819.05648452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.47650692
PAW double counting = 61369.14131348 -59746.95809987
entropy T*S EENTRO = 0.00951278
eigenvalues EBANDS = -2425.52070374
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.15271010 eV
energy without entropy = -414.16222288 energy(sigma->0) = -414.15588103
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14253
total energy-change (2. order) :-0.5113351E+00 (-0.3363351E-02)
number of electron 674.0000010 magnetization 2.1710760
augmentation part 200.1674486 magnetization 1.6474624
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.019779 electrons x Angstroem
Tr[quadrupol] -14357.914057
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000011 eV
added-field ion interaction 0.346168 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17138E+00 rms(broyden)= 0.17138E+00
rms(prec ) = 0.18085E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3890
21.0625 2.1313 2.1313 2.1570 2.1570 1.5508 1.3897 1.3897 1.0298 1.0298
0.7299 0.7299 0.6473 0.6473 0.6411 0.6411 0.5788 0.4875 0.1102 0.3582
0.2780 0.2780 0.3097 0.2842 0.2524 0.2524 0.2373 0.2100 0.2005 0.1844
0.1796 0.1817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.99848046
Ewald energy TEWEN = 353795.29856123
-Hartree energ DENC = -403796.23770556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.75877132
PAW double counting = 61412.73141987 -59791.22540234
entropy T*S EENTRO = 0.00311727
eigenvalues EBANDS = -2447.94192076
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.66404519 eV
energy without entropy = -414.66716246 energy(sigma->0) = -414.66508428
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13771
total energy-change (2. order) :-0.4603270E+00 (-0.2727229E-02)
number of electron 674.0000010 magnetization 1.0015772
augmentation part 200.1956228 magnetization 0.8980040
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.033423 electrons x Angstroem
Tr[quadrupol] -14357.379753
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000033 eV
added-field ion interaction 0.285796 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10617E+00 rms(broyden)= 0.10617E+00
rms(prec ) = 0.11211E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3937
21.7623 2.2529 2.2529 2.0600 2.0600 1.5980 1.4370 1.4370 1.0764 1.0764
0.7953 0.7953 0.6589 0.6589 0.7037 0.6283 0.6283 0.4622 0.1102 0.2780
0.2780 0.3597 0.3435 0.3113 0.2826 0.2563 0.2377 0.2475 0.2100 0.2005
0.1796 0.1841 0.1691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.93808642
Ewald energy TEWEN = 353795.29856123
-Hartree energ DENC = -403776.30437959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.16827864
PAW double counting = 61420.90772541 -59799.66312579
entropy T*S EENTRO = -0.00129605
eigenvalues EBANDS = -2467.41885578
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.12437220 eV
energy without entropy = -415.12307615 energy(sigma->0) = -415.12394019
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12901
total energy-change (2. order) :-0.5408617E+00 (-0.2097718E-02)
number of electron 674.0000010 magnetization 1.2076674
augmentation part 200.2027061 magnetization 1.3227510
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.071890 electrons x Angstroem
Tr[quadrupol] -14356.898658
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000151 eV
added-field ion interaction 2.974129 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81175E-01 rms(broyden)= 0.81172E-01
rms(prec ) = 0.87821E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3897
21.7443 2.4031 2.4031 2.0544 2.0544 1.4811 1.4811 1.4978 1.1519 1.1519
0.8533 0.8533 0.7492 0.6837 0.6837 0.6300 0.6300 0.5531 0.5531 0.1102
0.2780 0.2780 0.3630 0.3436 0.3068 0.2783 0.2548 0.2376 0.2457 0.2100
0.2005 0.1796 0.1841 0.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.62630120
Ewald energy TEWEN = 353795.29856123
-Hartree energ DENC = -403757.95479075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.57855701
PAW double counting = 61419.35970422 -59798.06017712
entropy T*S EENTRO = -0.00101237
eigenvalues EBANDS = -2488.46301065
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.66523391 eV
energy without entropy = -415.66422154 energy(sigma->0) = -415.66489646
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12832
total energy-change (2. order) :-0.3494590E+00 (-0.2445869E-02)
number of electron 674.0000010 magnetization 1.2639082
augmentation part 200.2009689 magnetization 1.3161277
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.090614 electrons x Angstroem
Tr[quadrupol] -14356.447875
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000240 eV
added-field ion interaction 5.100581 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75272E-01 rms(broyden)= 0.75270E-01
rms(prec ) = 0.83455E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3871
22.0480 2.5813 2.5813 2.0413 2.0413 1.5276 1.5276 1.3960 1.3960 0.9385
0.9385 0.8523 0.7382 0.7382 0.7808 0.6510 0.6510 0.5920 0.5106 0.1102
0.4021 0.3739 0.2780 0.2780 0.3154 0.3030 0.2776 0.2550 0.2376 0.2450
0.2100 0.2005 0.1796 0.1841 0.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.75266421
Ewald energy TEWEN = 353795.29856123
-Hartree energ DENC = -403742.36169452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.20920112
PAW double counting = 61430.19515084 -59808.84953878
entropy T*S EENTRO = -0.00159117
eigenvalues EBANDS = -2506.20807917
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.01469292 eV
energy without entropy = -416.01310175 energy(sigma->0) = -416.01416253
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12739
total energy-change (2. order) : 0.9869317E-01 (-0.2281891E-02)
number of electron 674.0000010 magnetization 1.0696845
augmentation part 200.2040680 magnetization 1.0830360
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.096544 electrons x Angstroem
Tr[quadrupol] -14355.822452
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000273 eV
added-field ion interaction 5.434364 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79748E-01 rms(broyden)= 0.79746E-01
rms(prec ) = 0.83145E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3752
22.3845 2.3907 2.3907 2.0376 2.0376 1.8344 1.8344 1.3505 1.3505 0.9795
0.9795 0.8971 0.7589 0.7589 0.6500 0.6500 0.7015 0.5537 0.5537 0.5082
0.1102 0.3730 0.2780 0.2780 0.3348 0.3067 0.2823 0.2005 0.2100 0.2640
0.2545 0.2376 0.2435 0.1841 0.1796 0.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.08641440
Ewald energy TEWEN = 353795.29856123
-Hartree energ DENC = -403723.88350131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.26671987
PAW double counting = 61440.73425421 -59819.37636083
entropy T*S EENTRO = -0.00186033
eigenvalues EBANDS = -2524.99086030
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.91599975 eV
energy without entropy = -415.91413942 energy(sigma->0) = -415.91537964
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11019
total energy-change (2. order) :-0.5989340E-01 (-0.3629451E-03)
number of electron 674.0000010 magnetization 0.7998192
augmentation part 200.2035064 magnetization 0.8253694
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.097158 electrons x Angstroem
Tr[quadrupol] -14355.618810
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000276 eV
added-field ion interaction 5.468900 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69757E-01 rms(broyden)= 0.69756E-01
rms(prec ) = 0.73079E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3709
22.6673 2.5580 2.3749 2.3749 2.0448 2.0448 1.5096 1.3539 1.3539 1.0174
1.0174 0.9271 0.7914 0.7914 0.6590 0.6590 0.6779 0.6008 0.6008 0.5044
0.1102 0.3967 0.3557 0.2780 0.2780 0.3180 0.3054 0.2784 0.2549 0.2376
0.2446 0.2100 0.2005 0.1796 0.1841 0.1931 0.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.12094739
Ewald energy TEWEN = 353795.29856123
-Hartree energ DENC = -403717.64621736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.20289047
PAW double counting = 61432.60264834 -59811.14027673
entropy T*S EENTRO = -0.00158081
eigenvalues EBANDS = -2531.36349899
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.97589315 eV
energy without entropy = -415.97431234 energy(sigma->0) = -415.97536621
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11384
total energy-change (2. order) :-0.1197409E+00 (-0.4790222E-03)
number of electron 674.0000010 magnetization 0.4994048
augmentation part 200.2019817 magnetization 0.5436785
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.095216 electrons x Angstroem
Tr[quadrupol] -14355.384665
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000265 eV
added-field ion interaction 5.359604 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57603E-01 rms(broyden)= 0.57602E-01
rms(prec ) = 0.61702E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3802
22.9224 2.9723 2.5415 2.5415 2.0685 2.0685 1.4064 1.4064 1.4023 1.0991
1.0991 0.8301 0.8301 0.8402 0.6814 0.6814 0.6384 0.6384 0.5935 0.5935
0.5007 0.1102 0.3662 0.2780 0.2780 0.3435 0.3080 0.2880 0.2720 0.2548
0.2376 0.2449 0.2100 0.2005 0.1841 0.1796 0.1683 0.1693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.01166265
Ewald energy TEWEN = 353795.29856123
-Hartree energ DENC = -403710.58760015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.08663129
PAW double counting = 61420.24017076 -59798.62217847
entropy T*S EENTRO = -0.00105960
eigenvalues EBANDS = -2538.47245514
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.09563410 eV
energy without entropy = -416.09457450 energy(sigma->0) = -416.09528090
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12200
total energy-change (2. order) :-0.1266006E+00 (-0.9372803E-03)
number of electron 674.0000010 magnetization 0.3700530
augmentation part 200.1990271 magnetization 0.4290022
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.087909 electrons x Angstroem
Tr[quadrupol] -14354.991954
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000226 eV
added-field ion interaction 4.948284 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50905E-01 rms(broyden)= 0.50904E-01
rms(prec ) = 0.54746E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3852
23.0243 3.9060 2.3483 2.3483 2.0769 2.0769 1.4395 1.4395 1.5524 1.1939
1.1939 0.8531 0.8531 0.7210 0.7210 0.7636 0.6638 0.6638 0.6179 0.6179
0.5002 0.1102 0.3965 0.3585 0.2780 0.2780 0.3291 0.3054 0.2799 0.2620
0.2551 0.2376 0.2455 0.2100 0.2005 0.1841 0.1796 0.1686 0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.60038114
Ewald energy TEWEN = 353795.29856123
-Hartree energ DENC = -403699.40121040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.96020614
PAW double counting = 61410.83271998 -59789.04314641
entropy T*S EENTRO = -0.00041435
eigenvalues EBANDS = -2549.41996538
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.22223472 eV
energy without entropy = -416.22182037 energy(sigma->0) = -416.22209660
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12359
total energy-change (2. order) :-0.8607437E-01 (-0.9717500E-03)
number of electron 674.0000010 magnetization 0.3092002
augmentation part 200.1980836 magnetization 0.3535850
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.073364 electrons x Angstroem
Tr[quadrupol] -14354.514664
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000157 eV
added-field ion interaction 3.691823 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39400E-01 rms(broyden)= 0.39399E-01
rms(prec ) = 0.44651E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4175
23.1037 5.4804 2.2863 2.2863 2.0578 2.0578 2.0074 1.3724 1.3724 1.1993
1.1993 0.9721 0.9721 0.7897 0.7897 0.7398 0.6745 0.6745 0.6260 0.6260
0.5387 0.4973 0.1102 0.3605 0.3605 0.2780 0.2780 0.3091 0.3029 0.2795
0.2005 0.2100 0.2376 0.2554 0.2452 0.2508 0.1841 0.1796 0.1685 0.1669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.34398947
Ewald energy TEWEN = 353795.29856123
-Hartree energ DENC = -403686.23702757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.85063044
PAW double counting = 61415.02894191 -59793.19156079
entropy T*S EENTRO = -0.00055023
eigenvalues EBANDS = -2561.35192687
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.30830909 eV
energy without entropy = -416.30775886 energy(sigma->0) = -416.30812568
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11986
total energy-change (2. order) :-0.1062553E+00 (-0.6413202E-03)
number of electron 674.0000010 magnetization 0.2111856
augmentation part 200.1977249 magnetization 0.2227935
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.061997 electrons x Angstroem
Tr[quadrupol] -14354.200963
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000112 eV
added-field ion interaction 2.934806 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30012E-01 rms(broyden)= 0.30012E-01
rms(prec ) = 0.34034E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4364
23.2243 6.7139 2.4459 2.4459 2.0522 2.0522 2.1094 1.3717 1.3717 1.1594
1.1594 1.0246 1.0246 0.8032 0.8032 0.6776 0.6776 0.7079 0.6258 0.6258
0.5246 0.5246 0.1102 0.3837 0.3837 0.3490 0.2780 0.2780 0.3092 0.3046
0.2773 0.2005 0.2100 0.2547 0.2376 0.2449 0.2483 0.1841 0.1796 0.1685
0.1667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.58701654
Ewald energy TEWEN = 353795.29856123
-Hartree energ DENC = -403677.20883211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.71912867
PAW double counting = 61417.89099479 -59796.04865884
entropy T*S EENTRO = -0.00052023
eigenvalues EBANDS = -2569.60288775
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.41456438 eV
energy without entropy = -416.41404415 energy(sigma->0) = -416.41439097
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11128
total energy-change (2. order) :-0.7875682E-01 (-0.2229879E-03)
number of electron 674.0000010 magnetization 0.0848692
augmentation part 200.1989246 magnetization 0.0916812
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.053840 electrons x Angstroem
Tr[quadrupol] -14354.062193
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000085 eV
added-field ion interaction 2.388062 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20425E-01 rms(broyden)= 0.20424E-01
rms(prec ) = 0.22792E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4624
23.2855 7.9092 2.5549 2.5549 2.0520 2.0520 2.0451 1.3843 1.3843 1.2968
1.2968 1.0412 1.0412 0.8120 0.8120 0.7007 0.7007 0.6804 0.6804 0.6667
0.6388 0.6388 0.4864 0.1102 0.3884 0.3591 0.2780 0.2780 0.3272 0.3049
0.2932 0.2748 0.2005 0.2100 0.2551 0.2376 0.2448 0.2462 0.1841 0.1796
0.1685 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.04030091
Ewald energy TEWEN = 353795.29856123
-Hartree energ DENC = -403673.30323640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.62139459
PAW double counting = 61420.66631766 -59798.86351708
entropy T*S EENTRO = -0.00081709
eigenvalues EBANDS = -2572.90295834
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.49332120 eV
energy without entropy = -416.49250410 energy(sigma->0) = -416.49304883
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10781
total energy-change (2. order) :-0.7311546E-01 (-0.1015916E-03)
number of electron 674.0000010 magnetization -0.0438593
augmentation part 200.1998287 magnetization -0.0264879
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.042568 electrons x Angstroem
Tr[quadrupol] -14354.018097
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000053 eV
added-field ion interaction 1.761090 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18751E-01 rms(broyden)= 0.18751E-01
rms(prec ) = 0.23681E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4872
23.3457 9.2098 2.6375 2.6375 2.0530 2.0530 1.8603 1.8603 1.3913 1.3913
1.2302 1.0691 1.0691 0.8105 0.8105 0.7802 0.7802 0.6808 0.6808 0.6471
0.6471 0.6427 0.5033 0.4740 0.1102 0.3649 0.3649 0.2780 0.2780 0.3239
0.3028 0.2948 0.2750 0.2005 0.2100 0.2549 0.2376 0.2447 0.2462 0.1841
0.1796 0.1685 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.41336061
Ewald energy TEWEN = 353795.29856123
-Hartree energ DENC = -403672.72087571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.54298723
PAW double counting = 61423.86642887 -59802.11735609
entropy T*S EENTRO = -0.00113233
eigenvalues EBANDS = -2572.79904378
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.56643666 eV
energy without entropy = -416.56530433 energy(sigma->0) = -416.56605922
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10919
total energy-change (2. order) :-0.7227021E-01 (-0.7623289E-04)
number of electron 674.0000010 magnetization -0.0907589
augmentation part 200.2006813 magnetization -0.0626456
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.032423 electrons x Angstroem
Tr[quadrupol] -14354.006653
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000031 eV
added-field ion interaction 1.341361 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12083E-01 rms(broyden)= 0.12082E-01
rms(prec ) = 0.14627E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5044
23.3172 10.5263 2.5942 2.5942 2.0537 2.0537 2.0838 2.0838 1.3895 1.3895
1.1931 1.0783 1.0783 0.8099 0.8099 0.8532 0.8532 0.6824 0.6824 0.6460
0.6460 0.6242 0.6242 0.4931 0.1102 0.3745 0.3702 0.2780 0.2780 0.3443
0.3178 0.3023 0.2906 0.2737 0.2005 0.2100 0.2550 0.2376 0.2449 0.2460
0.1841 0.1796 0.1685 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.99365385
Ewald energy TEWEN = 353795.29856123
-Hartree energ DENC = -403672.90478306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.47525851
PAW double counting = 61423.83419568 -59802.09680145
entropy T*S EENTRO = -0.00117446
eigenvalues EBANDS = -2572.18825050
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.63870687 eV
energy without entropy = -416.63753241 energy(sigma->0) = -416.63831538
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10719
total energy-change (2. order) :-0.2833785E-01 (-0.3790961E-04)
number of electron 674.0000010 magnetization -0.0842933
augmentation part 200.2011138 magnetization -0.0553632
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.024856 electrons x Angstroem
Tr[quadrupol] -14354.015000
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000018 eV
added-field ion interaction 0.954160 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98923E-02 rms(broyden)= 0.98918E-02
rms(prec ) = 0.10355E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5352
23.3284 11.0729 2.7187 1.7918 1.7918 1.8753 1.8753 1.6822 1.5320 1.5320
0.8949 0.8949 0.8100 0.8100 0.6499 0.6290 0.6290 0.5626 0.5626 0.5396
0.4377 0.3776 0.1487 0.3583 0.1704 0.1668 0.1799 0.1844 0.1984 0.3364
0.2102 0.3106 0.3106 0.3009 0.2751 0.2751 0.2380 0.2533 0.2471 0.2460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.60646578
Ewald energy TEWEN = 353795.29856123
-Hartree energ DENC = -403673.48458684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.45380454
PAW double counting = 61422.83191115 -59801.09040657
entropy T*S EENTRO = -0.00104562
eigenvalues EBANDS = -2571.23238169
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.66704471 eV
energy without entropy = -416.66599909 energy(sigma->0) = -416.66669617
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9509
total energy-change (2. order) :-0.5129733E-02 (-0.1122719E-04)
number of electron 674.0000010 magnetization -0.0522881
augmentation part 200.2014209 magnetization -0.0252039
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.021762 electrons x Angstroem
Tr[quadrupol] -14354.027994
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000014 eV
added-field ion interaction 0.835398 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82299E-02 rms(broyden)= 0.82297E-02
rms(prec ) = 0.87149E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5170
23.2950 11.3045 2.7113 1.7993 1.7993 1.7895 1.7895 1.7857 1.5175 1.5175
0.8100 0.8100 0.8736 0.8736 0.8890 0.6365 0.6077 0.6077 0.5748 0.5748
0.4781 0.3825 0.3825 0.3589 0.1568 0.3234 0.3103 0.3103 0.3033 0.1717
0.1668 0.1800 0.1848 0.1965 0.2101 0.2750 0.2395 0.2561 0.2453 0.2510
0.2476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.48770756
Ewald energy TEWEN = 353795.29856123
-Hartree energ DENC = -403674.04190323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.45194446
PAW double counting = 61423.24696433 -59801.51947834
entropy T*S EENTRO = -0.00106378
eigenvalues EBANDS = -2570.54554000
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.67217445 eV
energy without entropy = -416.67111067 energy(sigma->0) = -416.67181985
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8688
total energy-change (2. order) :-0.1777170E-02 (-0.6933756E-05)
number of electron 674.0000010 magnetization -0.0051087
augmentation part 200.2014677 magnetization 0.0150981
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.017684 electrons x Angstroem
Tr[quadrupol] -14354.047231
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000009 eV
added-field ion interaction 0.678837 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53640E-02 rms(broyden)= 0.53637E-02
rms(prec ) = 0.58897E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5128
23.1344 11.6753 2.6965 2.3244 1.7650 1.7650 1.6840 1.6840 1.4797 1.4797
1.2920 0.8983 0.8983 0.8211 0.8211 0.6246 0.6246 0.5556 0.5556 0.6091
0.5770 0.4328 0.3890 0.1668 0.1668 0.1902 0.1902 0.1789 0.1825 0.3583
0.3470 0.2095 0.3236 0.3131 0.3131 0.3002 0.2727 0.2401 0.2456 0.2480
0.2532 0.2510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.33115133
Ewald energy TEWEN = 353795.29856123
-Hartree energ DENC = -403674.87531769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.45389161
PAW double counting = 61423.14313770 -59801.42501601
entropy T*S EENTRO = -0.00109576
eigenvalues EBANDS = -2569.54989734
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.67395162 eV
energy without entropy = -416.67285585 energy(sigma->0) = -416.67358636
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8718
total energy-change (2. order) :-0.2193846E-02 (-0.6431710E-05)
number of electron 674.0000010 magnetization 0.0081596
augmentation part 200.2007145 magnetization 0.0159867
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.012381 electrons x Angstroem
Tr[quadrupol] -14354.072904
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction 0.438321 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36380E-02 rms(broyden)= 0.36377E-02
rms(prec ) = 0.47483E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5064
23.0730 11.8991 2.7110 2.4306 1.7705 1.7705 1.8200 1.8200 1.4881 1.4881
1.1764 0.9659 0.9659 0.8215 0.8215 0.7660 0.6630 0.6043 0.6043 0.5696
0.5696 0.5029 0.3841 0.3841 0.3596 0.1644 0.1668 0.1763 0.1928 0.1861
0.1796 0.2096 0.3175 0.3175 0.3189 0.3036 0.3017 0.2729 0.2521 0.2521
0.2397 0.2475 0.2450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.09063988
Ewald energy TEWEN = 353795.29856123
-Hartree energ DENC = -403676.03091041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.45737616
PAW double counting = 61422.87525619 -59801.16482325
entropy T*S EENTRO = -0.00114971
eigenvalues EBANDS = -2568.15172887
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.67614546 eV
energy without entropy = -416.67499575 energy(sigma->0) = -416.67576223
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7650
total energy-change (2. order) :-0.1587368E-02 (-0.2766056E-05)
number of electron 674.0000010 magnetization 0.0093572
augmentation part 200.2000603 magnetization 0.0119343
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.008983 electrons x Angstroem
Tr[quadrupol] -14354.092554
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction 0.291237 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27097E-02 rms(broyden)= 0.27095E-02
rms(prec ) = 0.35045E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5023
23.0724 12.0550 2.8623 1.7739 1.7739 2.2843 2.0280 2.0280 1.4521 1.4521
1.0542 1.0542 1.0869 1.0869 0.8157 0.8157 0.6176 0.6176 0.6278 0.5986
0.5986 0.5299 0.3920 0.3920 0.3632 0.3632 0.1567 0.1668 0.1710 0.1846
0.1797 0.1966 0.2098 0.3249 0.3114 0.3114 0.3011 0.2859 0.2728 0.2395
0.2529 0.2440 0.2495 0.2473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.94355759
Ewald energy TEWEN = 353795.29856123
-Hartree energ DENC = -403676.88530758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.46010811
PAW double counting = 61422.21408046 -59800.50491647
entropy T*S EENTRO = -0.00116173
eigenvalues EBANDS = -2567.15328776
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.67773283 eV
energy without entropy = -416.67657110 energy(sigma->0) = -416.67734559
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7447
total energy-change (2. order) :-0.1536253E-02 (-0.2442221E-05)
number of electron 674.0000010 magnetization -0.0101357
augmentation part 200.1996161 magnetization -0.0098992
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.005363 electrons x Angstroem
Tr[quadrupol] -14354.115529
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.157865 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19489E-02 rms(broyden)= 0.19485E-02
rms(prec ) = 0.24257E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3614
15.2583 12.1370 2.6883 2.4167 1.5816 1.5816 2.0628 1.5316 1.5316 1.0213
1.0213 1.0389 0.7757 0.7757 0.7793 0.7123 0.5739 0.5739 0.5250 0.5250
0.4181 0.4181 0.3722 0.1464 0.3476 0.3315 0.1667 0.1701 0.1793 0.1842
0.2111 0.3070 0.2957 0.2778 0.2796 0.2654 0.2351 0.2440 0.2456 0.2470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.81018757
Ewald energy TEWEN = 353795.29856123
-Hartree energ DENC = -403677.88345761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.46336882
PAW double counting = 61421.12247178 -59799.41206636
entropy T*S EENTRO = -0.00116844
eigenvalues EBANDS = -2566.02779939
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.67926908 eV
energy without entropy = -416.67810064 energy(sigma->0) = -416.67887960
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6546
total energy-change (2. order) :-0.7628882E-03 (-0.1014599E-05)
number of electron 674.0000010 magnetization -0.0047297
augmentation part 200.1993908 magnetization -0.0005027
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.003440 electrons x Angstroem
Tr[quadrupol] -14354.129464
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.090989 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16415E-02 rms(broyden)= 0.16411E-02
rms(prec ) = 0.18319E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3587
15.2831 12.2355 2.7992 2.7121 1.5793 1.5793 1.9856 1.6770 1.6770 1.0120
1.0120 0.9925 0.9925 0.7668 0.7668 0.7236 0.5788 0.5788 0.5272 0.5043
0.4136 0.4136 0.4039 0.3729 0.1461 0.3395 0.3327 0.1667 0.1700 0.1792
0.1842 0.2109 0.3057 0.2938 0.2341 0.2656 0.2781 0.2776 0.2440 0.2455
0.2469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.74331226
Ewald energy TEWEN = 353795.29856123
-Hartree energ DENC = -403678.52151196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.46578567
PAW double counting = 61420.73628432 -59799.02413822
entropy T*S EENTRO = -0.00115581
eigenvalues EBANDS = -2565.32780278
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.68003197 eV
energy without entropy = -416.67887616 energy(sigma->0) = -416.67964670
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6724
total energy-change (2. order) :-0.7280969E-03 (-0.8144649E-06)
number of electron 674.0000010 magnetization -0.0163773
augmentation part 200.1991666 magnetization -0.0135854
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.001663 electrons x Angstroem
Tr[quadrupol] -14354.139532
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.029104 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94174E-03 rms(broyden)= 0.94114E-03
rms(prec ) = 0.10229E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3540
15.0564 12.2490 2.9750 2.7311 2.1843 1.6275 1.6275 1.6543 1.6543 1.0175
1.0175 1.1033 1.1033 0.7837 0.7837 0.7794 0.6885 0.5850 0.5850 0.5064
0.5064 0.4200 0.4200 0.1512 0.3744 0.1667 0.1698 0.1786 0.1845 0.3510
0.3351 0.2111 0.3076 0.3076 0.2322 0.2650 0.2860 0.2781 0.2741 0.2443
0.2455 0.2468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.68142719
Ewald energy TEWEN = 353795.29856123
-Hartree energ DENC = -403679.04992526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.46704070
PAW double counting = 61420.48079921 -59798.76972954
entropy T*S EENTRO = -0.00116354
eigenvalues EBANDS = -2564.73840337
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.68076007 eV
energy without entropy = -416.67959653 energy(sigma->0) = -416.68037222
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6393
total energy-change (2. order) :-0.5036602E-03 (-0.4262777E-06)
number of electron 674.0000010 magnetization -0.0210492
augmentation part 200.1991857 magnetization -0.0157985
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.000660 electrons x Angstroem
Tr[quadrupol] -14354.138328
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.035179 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20137E-02 rms(broyden)= 0.20134E-02
rms(prec ) = 0.27367E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3572
15.4886 12.1733 3.3810 2.6973 2.2138 1.6057 1.6057 1.6735 1.6735 1.3859
1.0214 1.0214 0.9608 0.9608 0.7765 0.7765 0.6976 0.5738 0.5738 0.5433
0.4839 0.4839 0.0679 0.4689 0.3796 0.3796 0.3591 0.1668 0.1687 0.1789
0.1840 0.3355 0.2105 0.3081 0.3081 0.2328 0.2838 0.2786 0.2653 0.2724
0.2451 0.2468 0.2468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.61714482
Ewald energy TEWEN = 353795.29856123
-Hartree energ DENC = -403679.22593271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.46695858
PAW double counting = 61420.41514156 -59798.70440826
entropy T*S EENTRO = -0.00116057
eigenvalues EBANDS = -2564.49820168
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.68126373 eV
energy without entropy = -416.68010315 energy(sigma->0) = -416.68087687
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4762
total energy-change (2. order) :-0.3584810E-03 (-0.2504986E-06)
number of electron 674.0000010 magnetization -0.0181769
augmentation part 200.1991875 magnetization -0.0121801
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.002354 electrons x Angstroem
Tr[quadrupol] -14354.137882
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.160588 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19000E-02 rms(broyden)= 0.18998E-02
rms(prec ) = 0.25844E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3622
15.5630 12.1793 4.0065 2.6711 1.6193 1.6193 2.1793 1.9646 1.5073 1.5073
1.0083 1.0083 1.0234 1.0234 0.7963 0.7963 0.6973 0.6356 0.5822 0.5822
0.4964 0.4964 0.0872 0.4753 0.3796 0.3796 0.3763 0.3389 0.3389 0.1841
0.1789 0.1668 0.1687 0.2102 0.3092 0.3092 0.2319 0.2831 0.2784 0.2656
0.2453 0.2462 0.2470 0.2719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.49173565
Ewald energy TEWEN = 353795.29856123
-Hartree energ DENC = -403679.38701791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.46721956
PAW double counting = 61420.37659571 -59798.66611329
entropy T*S EENTRO = -0.00115844
eigenvalues EBANDS = -2564.21207803
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.68162221 eV
energy without entropy = -416.68046377 energy(sigma->0) = -416.68123606
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4260
total energy-change (2. order) :-0.1669057E-03 (-0.1498136E-06)
number of electron 674.0000010 magnetization -0.0100350
augmentation part 200.1991546 magnetization -0.0049944
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.002942 electrons x Angstroem
Tr[quadrupol] -14354.140503
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.218305 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10309E-02 rms(broyden)= 0.10303E-02
rms(prec ) = 0.11694E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2742
11.2109 10.7177 4.0260 2.5974 1.5819 1.5819 2.0686 1.9458 1.5059 1.0564
0.8390 0.8390 0.9041 0.7497 0.7497 0.0568 0.7165 0.6420 0.6420 0.5873
0.5873 0.4279 0.3946 0.3946 0.1668 0.1685 0.1786 0.1840 0.3725 0.3330
0.3330 0.3102 0.3036 0.2305 0.2819 0.2744 0.2709 0.2446 0.2471 0.2471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.43401865
Ewald energy TEWEN = 353795.29856123
-Hartree energ DENC = -403679.54086158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.46774351
PAW double counting = 61420.36541400 -59798.65529019
entropy T*S EENTRO = -0.00115630
eigenvalues EBANDS = -2564.00085174
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.68178912 eV
energy without entropy = -416.68063281 energy(sigma->0) = -416.68140368
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5542
total energy-change (2. order) :-0.3534791E-04 (-0.1833229E-06)
number of electron 674.0000010 magnetization -0.0068555
augmentation part 200.1991067 magnetization -0.0033689
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.002980 electrons x Angstroem
Tr[quadrupol] -14354.143596
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.221084 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64474E-03 rms(broyden)= 0.64388E-03
rms(prec ) = 0.69012E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2607
11.3084 10.6506 4.0378 2.5958 1.5738 1.5738 2.1576 1.9406 1.5057 1.0878
0.8549 0.8549 0.9006 0.7511 0.7511 0.7633 0.6850 0.6147 0.6147 0.6271
0.0425 0.5095 0.4552 0.3876 0.3727 0.1668 0.1685 0.1786 0.1840 0.3299
0.3299 0.3128 0.3128 0.2311 0.2931 0.2802 0.2744 0.2704 0.2447 0.2468
0.2468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.43123900
Ewald energy TEWEN = 353795.29856123
-Hartree energ DENC = -403679.70168382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.46828884
PAW double counting = 61420.41144442 -59798.70201217
entropy T*S EENTRO = -0.00115840
eigenvalues EBANDS = -2563.83713687
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.68182446 eV
energy without entropy = -416.68066606 energy(sigma->0) = -416.68143833
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3190
total energy-change (2. order) :-0.3974175E-04 (-0.3659473E-07)
number of electron 674.0000010 magnetization -0.0069730
augmentation part 200.1991198 magnetization -0.0043331
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.002860 electrons x Angstroem
Tr[quadrupol] -14354.142710
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.212222 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60986E-03 rms(broyden)= 0.60898E-03
rms(prec ) = 0.74140E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2524
11.4308 10.5308 4.0365 2.5754 2.3985 1.5779 1.5779 1.9441 1.5145 1.1479
0.9024 0.9024 0.9107 0.9107 0.7380 0.7380 0.0456 0.6737 0.6284 0.6284
0.6075 0.5221 0.4814 0.1668 0.1685 0.1786 0.1841 0.3898 0.3648 0.3363
0.3363 0.3398 0.2305 0.3209 0.3118 0.2447 0.2467 0.2473 0.2822 0.2795
0.2751 0.2721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.44010104
Ewald energy TEWEN = 353795.29856123
-Hartree energ DENC = -403679.71239710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.46827998
PAW double counting = 61420.38893098 -59798.67913500
entropy T*S EENTRO = -0.00115650
eigenvalues EBANDS = -2563.83568215
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.68186421 eV
energy without entropy = -416.68070771 energy(sigma->0) = -416.68147871
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3049
total energy-change (2. order) :-0.7478390E-04 (-0.2933764E-07)
number of electron 674.0000010 magnetization -0.0053894
augmentation part 200.1991575 magnetization -0.0028270
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.002503 electrons x Angstroem
Tr[quadrupol] -14354.141154
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.178213 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76176E-03 rms(broyden)= 0.76106E-03
rms(prec ) = 0.99859E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2426
11.4556 10.5496 4.0359 2.5451 2.5451 1.5455 1.5455 1.9508 1.5368 1.1569
0.9701 0.9701 1.0165 0.7276 0.7276 0.8892 0.0448 0.6828 0.6407 0.6407
0.6142 0.5487 0.5487 0.4384 0.3829 0.3829 0.1668 0.1685 0.1786 0.1834
0.3418 0.3418 0.3283 0.3117 0.2179 0.2988 0.2307 0.2839 0.2746 0.2715
0.2450 0.2466 0.2484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.47411061
Ewald energy TEWEN = 353795.29856123
-Hartree energ DENC = -403679.69939087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.46809034
PAW double counting = 61420.36042458 -59798.65022971
entropy T*S EENTRO = -0.00115483
eigenvalues EBANDS = -2563.88298365
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.68193899 eV
energy without entropy = -416.68078416 energy(sigma->0) = -416.68155405
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2941
total energy-change (2. order) :-0.4889972E-04 (-0.2922059E-07)
number of electron 674.0000010 magnetization -0.0033517
augmentation part 200.1991560 magnetization -0.0013020
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.002364 electrons x Angstroem
Tr[quadrupol] -14354.139437
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.161291 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50426E-03 rms(broyden)= 0.50321E-03
rms(prec ) = 0.61321E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2467
11.4276 10.6838 4.0553 2.6458 2.5828 1.5990 1.5990 1.9820 1.5942 1.2344
1.2344 0.9491 0.9491 0.9296 0.7382 0.7382 0.7324 0.7324 0.6591 0.6591
0.6443 0.0503 0.5293 0.4409 0.3923 0.3788 0.3788 0.1668 0.1685 0.1781
0.1836 0.2074 0.3403 0.3403 0.3247 0.3126 0.2304 0.2932 0.2840 0.2746
0.2715 0.2450 0.2466 0.2481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.49103256
Ewald energy TEWEN = 353795.29856123
-Hartree energ DENC = -403679.70090051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.46803212
PAW double counting = 61420.33147687 -59798.62091752
entropy T*S EENTRO = -0.00115422
eigenvalues EBANDS = -2563.89875173
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.68198789 eV
energy without entropy = -416.68083367 energy(sigma->0) = -416.68160315
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3606
total energy-change (2. order) :-0.8302082E-04 (-0.6579301E-07)
number of electron 674.0000010 magnetization -0.0020189
augmentation part 200.1991287 magnetization -0.0007299
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.002231 electrons x Angstroem
Tr[quadrupol] -14354.137051
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.145538 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31017E-03 rms(broyden)= 0.30844E-03
rms(prec ) = 0.31850E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1304
12.0334 3.8399 3.8399 2.9029 2.2499 2.2499 1.2908 1.2908 1.4156 1.4156
1.0746 0.7445 0.7445 0.7755 0.0322 0.6897 0.6897 0.6451 0.6451 0.5765
0.5765 0.4542 0.4542 0.3937 0.3707 0.1685 0.1668 0.1836 0.1980 0.3497
0.3190 0.3027 0.3027 0.2385 0.2850 0.2784 0.2718 0.2588 0.2469 0.2485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.50678528
Ewald energy TEWEN = 353795.29856123
-Hartree energ DENC = -403679.72215355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.46808624
PAW double counting = 61420.29566779 -59798.58482248
entropy T*S EENTRO = -0.00115609
eigenvalues EBANDS = -2563.89367264
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.68207091 eV
energy without entropy = -416.68091482 energy(sigma->0) = -416.68168555
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) :-0.9863359E-04 (-0.4574324E-07)
number of electron 674.0000010 magnetization -0.0008737
augmentation part 200.1991493 magnetization -0.0000364
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.001880 electrons x Angstroem
Tr[quadrupol] -14354.134278
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.117032 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28057E-03 rms(broyden)= 0.27867E-03
rms(prec ) = 0.31969E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1483
12.0804 4.2275 4.2275 3.0998 2.1308 2.1308 1.4042 1.4042 1.5939 1.2742
1.2742 0.7331 0.7331 0.7998 0.7998 0.0334 0.7081 0.6408 0.6408 0.6532
0.6259 0.4455 0.4455 0.4384 0.3849 0.3735 0.1685 0.1668 0.1836 0.1964
0.3313 0.2333 0.3161 0.3032 0.2886 0.2886 0.2786 0.2726 0.2533 0.2466
0.2481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.53529173
Ewald energy TEWEN = 353795.29856123
-Hartree energ DENC = -403679.71248508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.46793035
PAW double counting = 61420.32314537 -59798.61235781
entropy T*S EENTRO = -0.00115434
eigenvalues EBANDS = -2563.93173431
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.68216954 eV
energy without entropy = -416.68101521 energy(sigma->0) = -416.68178476
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3370
total energy-change (2. order) :-0.7200947E-04 (-0.4719814E-07)
number of electron 674.0000010 magnetization 0.0007011
augmentation part 200.1991302 magnetization 0.0011367
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.001612 electrons x Angstroem
Tr[quadrupol] -14354.132674
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.090729 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34489E-03 rms(broyden)= 0.34335E-03
rms(prec ) = 0.47135E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1439
12.1510 4.0630 4.0630 3.4188 2.2078 1.6437 1.6437 1.8692 1.8692 1.2403
1.2403 0.7372 0.7372 0.8896 0.8113 0.6731 0.6731 0.6461 0.6461 0.0348
0.5854 0.4696 0.4398 0.4398 0.3953 0.3820 0.1668 0.1685 0.1836 0.1955
0.3376 0.3376 0.2220 0.3141 0.2979 0.3047 0.2768 0.2768 0.2552 0.2429
0.2468 0.2485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.56159474
Ewald energy TEWEN = 353795.29856123
-Hartree energ DENC = -403679.72862697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.46796073
PAW double counting = 61420.34926564 -59798.63856781
entropy T*S EENTRO = -0.00115515
eigenvalues EBANDS = -2563.94190729
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.68224155 eV
energy without entropy = -416.68108641 energy(sigma->0) = -416.68185650
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2999
total energy-change (2. order) :-0.3718995E-04 (-0.2550781E-07)
number of electron 674.0000010 magnetization -0.0014890
augmentation part 200.1990960 magnetization -0.0014800
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.001486 electrons x Angstroem
Tr[quadrupol] -14354.131245
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.079192 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24028E-03 rms(broyden)= 0.23807E-03
rms(prec ) = 0.33647E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1533
12.3330 4.3573 4.3573 3.6469 2.2448 1.9305 1.9305 1.4461 1.4461 1.3148
1.3148 0.9608 0.7286 0.7286 0.7729 0.6278 0.6278 0.6727 0.6727 0.6339
0.6339 0.0347 0.5150 0.4410 0.4410 0.3921 0.3760 0.1668 0.1684 0.1836
0.1941 0.1941 0.3416 0.3271 0.3083 0.3040 0.2348 0.2862 0.2784 0.2744
0.2539 0.2465 0.2485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.57313108
Ewald energy TEWEN = 353795.29856123
-Hartree energ DENC = -403679.73268200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.46799294
PAW double counting = 61420.38259951 -59798.67200441
entropy T*S EENTRO = -0.00115561
eigenvalues EBANDS = -2563.94935479
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.68227874 eV
energy without entropy = -416.68112313 energy(sigma->0) = -416.68189354
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2685
total energy-change (2. order) :-0.3063299E-04 (-0.1787091E-07)
number of electron 674.0000010 magnetization -0.0016623
augmentation part 200.1991080 magnetization -0.0012076
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.001387 electrons x Angstroem
Tr[quadrupol] -14354.130319
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.069794 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18945E-03 rms(broyden)= 0.18664E-03
rms(prec ) = 0.24833E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1585
12.3456 4.3755 4.3755 3.9142 2.2665 1.8752 1.8752 1.5116 1.5116 1.3810
1.3810 1.1682 0.7304 0.7304 0.7745 0.7745 0.7495 0.7495 0.6566 0.6318
0.6318 0.0371 0.5109 0.4442 0.4442 0.3960 0.3960 0.1684 0.1668 0.1799
0.1836 0.1956 0.3566 0.2343 0.2537 0.2462 0.2484 0.3270 0.3154 0.3154
0.2749 0.2785 0.2875 0.3022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.58252983
Ewald energy TEWEN = 353795.29856123
-Hartree energ DENC = -403679.72168870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.46789065
PAW double counting = 61420.38582388 -59798.67533410
entropy T*S EENTRO = -0.00115569
eigenvalues EBANDS = -2563.96956980
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.68230938 eV
energy without entropy = -416.68115369 energy(sigma->0) = -416.68192415
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2729
total energy-change (2. order) :-0.2383084E-04 (-0.2119017E-07)
number of electron 674.0000010 magnetization -0.0001752
augmentation part 200.1991062 magnetization 0.0002639
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.001330 electrons x Angstroem
Tr[quadrupol] -14354.129441
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.062956 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12825E-03 rms(broyden)= 0.12405E-03
rms(prec ) = 0.13615E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2037
11.9529 5.7109 4.0583 3.7351 2.0681 2.0681 2.1498 1.4685 1.2519 1.2519
0.8790 0.8790 0.7017 0.7017 0.0328 0.6547 0.6547 0.6844 0.6061 0.6061
0.5002 0.5002 0.4475 0.3865 0.3865 0.1685 0.1668 0.1976 0.1812 0.3529
0.2287 0.2475 0.2475 0.2558 0.3155 0.3006 0.3006 0.2738 0.2825 0.2902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.58936739
Ewald energy TEWEN = 353795.29856123
-Hartree energ DENC = -403679.72127051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.46784821
PAW double counting = 61420.39701757 -59798.68660008
entropy T*S EENTRO = -0.00115575
eigenvalues EBANDS = -2563.97673458
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.68233321 eV
energy without entropy = -416.68117746 energy(sigma->0) = -416.68194796
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2568
total energy-change (2. order) :-0.1230821E-04 (-0.1471595E-07)
number of electron 674.0000010 magnetization -0.0005281
augmentation part 200.1990969 magnetization -0.0004624
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.001094 electrons x Angstroem
Tr[quadrupol] -14354.130495
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.019138 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14736E-03 rms(broyden)= 0.14373E-03
rms(prec ) = 0.20553E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1954
11.9583 5.9618 4.0752 3.7429 2.2128 1.9937 1.9937 1.3910 1.2185 1.2185
1.0829 0.8107 0.8107 0.6915 0.6915 0.7498 0.0311 0.6701 0.6394 0.5630
0.5630 0.4882 0.4882 0.4411 0.1685 0.1668 0.1810 0.1973 0.3727 0.3727
0.3494 0.2205 0.2471 0.2471 0.2497 0.3141 0.2736 0.2787 0.2970 0.2970
0.2923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.63318512
Ewald energy TEWEN = 353795.29856123
-Hartree energ DENC = -403679.72925868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.46788122
PAW double counting = 61420.41192229 -59798.70156558
entropy T*S EENTRO = -0.00115646
eigenvalues EBANDS = -2564.01254799
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.68234551 eV
energy without entropy = -416.68118906 energy(sigma->0) = -416.68196003
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2650
total energy-change (2. order) :-0.1242584E-04 (-0.1731796E-07)
number of electron 674.0000010 magnetization -0.0008739
augmentation part 200.1990921 magnetization -0.0007562
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.001206 electrons x Angstroem
Tr[quadrupol] -14354.130310
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010312 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20903E-03 rms(broyden)= 0.20647E-03
rms(prec ) = 0.30015E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2029
11.9703 6.3000 3.8889 3.8889 2.2380 1.9875 1.7916 1.7916 1.4639 1.1480
1.1480 0.9333 0.9333 0.7268 0.7268 0.6436 0.6436 0.6516 0.6455 0.6455
0.0245 0.4824 0.4824 0.4378 0.4141 0.1685 0.1668 0.1800 0.1971 0.3762
0.3693 0.3475 0.2204 0.2472 0.2472 0.2497 0.3084 0.2985 0.2985 0.2868
0.2737 0.2788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64201170
Ewald energy TEWEN = 353795.29856123
-Hartree energ DENC = -403679.72214652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.46784397
PAW double counting = 61420.39860748 -59798.68814990
entropy T*S EENTRO = -0.00115742
eigenvalues EBANDS = -2564.02856181
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.68235794 eV
energy without entropy = -416.68120052 energy(sigma->0) = -416.68197213
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2487
total energy-change (2. order) :-0.9031268E-05 (-0.1144475E-07)
number of electron 674.0000010 magnetization -0.0008739
augmentation part 200.1990921 magnetization -0.0007562
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.001237 electrons x Angstroem
Tr[quadrupol] -14354.130270
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.006889 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64543422
Ewald energy TEWEN = 353795.29856123
-Hartree energ DENC = -403679.72341618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.46784479
PAW double counting = 61420.38461392 -59798.67408208
entropy T*S EENTRO = -0.00115718
eigenvalues EBANDS = -2564.03079901
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.68236697 eV
energy without entropy = -416.68120979 energy(sigma->0) = -416.68198125
--------------------------------------------------------------------------------------------------------
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 -73.9105 2 -73.9020 3 -73.9037 4 -73.9136 5 -73.9099
6 -73.9133 7 -73.9080 8 -73.9121 9 -73.9205 10 -73.9013
11 -73.9121 12 -73.8992 13 -73.9165 14 -73.9115 15 -73.9155
16 -73.9045 17 -74.4248 18 -74.4377 19 -74.4179 20 -74.4249
21 -74.4227 22 -74.4329 23 -74.4194 24 -74.4367 25 -74.4250
26 -74.4223 27 -74.4284 28 -74.4242 29 -74.4367 30 -74.4324
31 -74.4320 32 -74.4329 33 -74.4434 34 -74.4234 35 -74.4503
36 -74.4291 37 -74.4242 38 -74.4174 39 -74.4259 40 -74.4283
41 -74.4251 42 -74.4229 43 -74.4278 44 -74.4160 45 -74.4157
46 -74.4254 47 -74.4541 48 -74.4168 49 -73.9187 50 -73.9012
51 -73.9444 52 -73.9176 53 -73.9812 54 -73.8797 55 -73.9204
56 -73.9123 57 -73.9107 58 -73.9090 59 -73.9116 60 -73.9161
61 -73.9184 62 -73.9465 63 -73.8925 64 -73.9194 65 -39.6155
66 -40.2835 67 -39.5984 68 -40.1177 69 -76.4218 70 -76.3402
71 -76.9022 72 -75.9841 73 -95.0225
E-fermi : -0.2597 XC(G=0): -5.1297 alpha+bet : -5.3838
Fermi energy: -0.2596538095
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.2974 1.00000
2 -20.8942 1.00000
3 -20.7696 1.00000
4 -20.2424 1.00000
5 -12.0864 1.00000
6 -9.8586 1.00000
7 -9.5496 1.00000
8 -8.6202 1.00000
9 -8.4960 1.00000
10 -8.0221 1.00000
11 -8.0183 1.00000
12 -8.0169 1.00000
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16 -7.4022 1.00000
17 -7.3371 1.00000
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22 -6.9497 1.00000
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318 -0.4437 1.00000
319 -0.3925 1.00056
320 -0.3902 1.00069
321 -0.3886 1.00081
322 -0.2866 0.89101
323 -0.2723 0.70617
324 -0.2285 0.06965
325 -0.2275 0.06142
326 -0.2237 0.03356
327 -0.2215 0.01991
328 -0.2191 0.00732
329 -0.2171 -0.00182
330 -0.2140 -0.01375
331 -0.2120 -0.01961
332 -0.2115 -0.02074
333 -0.2048 -0.03252
334 -0.2027 -0.03421
335 -0.1953 -0.03491
336 -0.1587 -0.00752
337 -0.1576 -0.00698
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343 0.0200 -0.00000
344 0.0207 -0.00000
345 0.0232 -0.00000
346 0.0315 -0.00000
347 0.0379 -0.00000
348 0.0405 -0.00000
349 0.0446 -0.00000
350 0.0459 -0.00000
351 0.0494 -0.00000
352 0.0517 -0.00000
353 0.1249 -0.00000
354 0.3259 -0.00000
355 0.3282 -0.00000
356 0.3298 -0.00000
357 0.3538 -0.00000
358 0.3541 -0.00000
359 0.3558 -0.00000
360 0.4125 -0.00000
361 0.6813 -0.00000
362 0.6973 -0.00000
363 0.7225 -0.00000
364 1.8078 0.00000
365 1.8097 0.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
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| |
| 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) -37.71994
E6 (eV) : -19.9447
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 1353.65232 1353.65232 1353.65232
Ewald 389273.89700388724.31631************ -343.34033 -208.04677 -35.00403
Hartree399515.38350399099.83408************ -242.00870 -180.60215 20.23609
E(xc) -2990.74212 -2991.10309 -3009.12229 -0.40857 -0.17236 -0.28373
Local ************************806983.67696 565.36538 387.69164 3.98793
n-local 308.44123 302.27357 240.08951 1.65146 2.22341 1.09524
augment 3336.06929 3338.44130 3449.79407 0.50015 -1.05165 -0.33232
Kinetic 9863.64018 9875.32361 10140.95380 17.41313 1.94496 9.24075
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.69226 -39.62254 -26.75418 0.02344 0.01694 -0.01760
-------------------------------------------------------------------------------------
Total -66.06002 -66.25306 -6.32739 -0.80403 2.00403 -1.07767
in kB -34.22286 -34.32287 -3.27795 -0.41654 1.03820 -0.55829
external pressure = -23.94 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
11.086898850 0.000000000 0.000000000 0.090196548 -0.052074996 0.000000000
5.543449040 9.601536270 0.000000000 0.000000000 0.104150000 0.000000000
0.000000000 0.000000000 29.052412300 0.000000000 0.000000000 0.034420550
length of vectors
11.086898850 11.086898845 29.052412300 0.104150000 0.104150000 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.611E+00 0.316E-01 0.287E+04 0.598E+00 -.516E-02 -.287E+04 0.135E-01 -.282E-01 -.103E+01 0.172E-04 -.351E-03 -.338E-02
0.354E+00 -.604E+00 0.287E+04 -.343E+00 0.600E+00 -.287E+04 -.122E-01 0.421E-02 -.993E+00 -.808E-05 -.296E-04 -.349E-02
-.304E-01 -.794E+00 0.287E+04 0.579E-01 0.802E+00 -.287E+04 -.265E-01 -.849E-02 -.103E+01 0.563E-04 -.283E-03 -.334E-02
0.118E+01 -.173E+01 0.287E+04 -.117E+01 0.174E+01 -.287E+04 -.580E-02 -.819E-02 -.102E+01 -.295E-04 0.778E-04 -.342E-02
0.105E+01 0.151E+01 0.287E+04 -.106E+01 -.149E+01 -.287E+04 0.109E-01 -.229E-01 -.104E+01 -.168E-03 -.222E-04 -.326E-02
0.692E+00 0.135E+01 0.287E+04 -.682E+00 -.132E+01 -.287E+04 -.967E-02 -.277E-01 -.108E+01 0.199E-04 0.327E-03 -.341E-02
-.736E+00 0.225E+01 0.287E+04 0.748E+00 -.222E+01 -.287E+04 -.107E-01 -.323E-01 -.105E+01 0.104E-03 -.336E-04 -.332E-02
0.165E+01 0.890E+00 0.287E+04 -.164E+01 -.889E+00 -.287E+04 -.116E-01 -.667E-02 -.104E+01 -.148E-03 0.226E-03 -.335E-02
-.109E+00 -.205E+01 0.287E+04 0.113E+00 0.205E+01 -.287E+04 -.614E-03 -.323E-02 -.102E+01 0.673E-04 0.807E-04 -.340E-02
0.769E-01 -.146E+01 0.288E+04 -.104E+00 0.147E+01 -.287E+04 0.298E-01 -.137E-01 -.103E+01 -.115E-03 -.271E-03 -.323E-02
-.150E+01 -.783E+00 0.287E+04 0.148E+01 0.777E+00 -.287E+04 0.224E-01 0.578E-02 -.999E+00 -.294E-04 -.240E-04 -.345E-02
0.446E+00 -.202E+01 0.288E+04 -.443E+00 0.203E+01 -.288E+04 0.103E-02 -.117E-01 -.102E+01 0.420E-04 -.203E-03 -.325E-02
-.164E+01 0.141E+01 0.287E+04 0.164E+01 -.140E+01 -.287E+04 0.528E-02 -.240E-02 -.107E+01 0.643E-04 0.319E-03 -.341E-02
-.962E+00 0.150E+01 0.288E+04 0.974E+00 -.147E+01 -.287E+04 -.922E-02 -.252E-01 -.104E+01 0.986E-04 -.388E-04 -.324E-02
-.714E+00 0.114E+01 0.287E+04 0.715E+00 -.114E+01 -.287E+04 -.656E-03 0.486E-02 -.996E+00 0.640E-04 0.232E-03 -.341E-02
0.780E+00 0.711E+00 0.288E+04 -.788E+00 -.692E+00 -.288E+04 0.977E-02 -.185E-01 -.103E+01 -.333E-04 -.220E-05 -.320E-02
0.462E+00 -.196E+01 0.106E+04 -.469E+00 0.198E+01 -.106E+04 0.753E-02 -.139E-01 -.373E+00 0.147E-03 -.360E-03 -.119E-01
-.172E+01 0.445E+00 0.107E+04 0.171E+01 -.423E+00 -.107E+04 -.363E-02 -.194E-01 -.418E+00 0.106E-03 -.181E-03 -.120E-01
-.269E+01 -.243E+01 0.107E+04 0.269E+01 0.247E+01 -.107E+04 0.599E-02 -.423E-01 -.362E+00 0.358E-05 -.333E-03 -.120E-01
0.402E+01 0.662E+00 0.107E+04 -.401E+01 -.629E+00 -.107E+04 -.100E-01 -.331E-01 -.332E+00 -.377E-04 -.579E-04 -.118E-01
-.257E+00 0.142E+01 0.106E+04 0.250E+00 -.143E+01 -.106E+04 0.557E-02 0.861E-02 -.391E+00 0.721E-04 0.141E-03 -.120E-01
0.285E+01 0.410E+01 0.107E+04 -.282E+01 -.411E+01 -.107E+04 -.335E-01 0.477E-02 -.381E+00 -.406E-04 0.357E-03 -.119E-01
0.550E+00 -.141E+01 0.107E+04 -.531E+00 0.143E+01 -.106E+04 -.199E-01 -.236E-01 -.347E+00 -.180E-03 0.168E-03 -.119E-01
0.178E+01 0.235E+01 0.106E+04 -.170E+01 -.235E+01 -.106E+04 -.778E-01 -.232E-02 -.436E+00 -.553E-04 0.275E-03 -.120E-01
-.382E+01 0.629E+00 0.108E+04 0.380E+01 -.579E+00 -.108E+04 0.243E-01 -.467E-01 -.397E+00 -.569E-04 -.183E-03 -.120E-01
-.572E+00 -.570E+01 0.107E+04 0.581E+00 0.571E+01 -.107E+04 -.883E-02 -.118E-01 -.341E+00 -.142E-03 -.247E-03 -.118E-01
0.146E+01 0.770E+00 0.108E+04 -.146E+01 -.769E+00 -.108E+04 -.889E-03 0.160E-02 -.327E+00 -.117E-04 -.603E-04 -.117E-01
0.268E+01 -.530E+01 0.107E+04 -.268E+01 0.529E+01 -.107E+04 0.222E-02 0.594E-02 -.354E+00 -.870E-05 -.273E-03 -.117E-01
-.288E+01 0.363E+01 0.106E+04 0.288E+01 -.363E+01 -.106E+04 0.212E-03 0.159E-02 -.401E+00 0.625E-04 0.262E-03 -.120E-01
-.342E+00 0.477E+00 0.106E+04 0.327E+00 -.496E+00 -.106E+04 0.165E-01 0.200E-01 -.424E+00 0.887E-04 0.442E-04 -.119E-01
-.129E+01 0.534E+01 0.107E+04 0.123E+01 -.535E+01 -.107E+04 0.526E-01 0.411E-02 -.415E+00 0.338E-04 0.345E-03 -.119E-01
0.176E+00 -.286E+01 0.105E+04 -.167E+00 0.276E+01 -.105E+04 -.772E-02 0.951E-01 -.508E+00 0.189E-04 0.950E-04 -.119E-01
0.929E+01 0.177E+02 -.742E+03 -.926E+01 -.177E+02 0.742E+03 -.372E-01 -.649E-02 0.313E+00 -.266E-05 0.294E-03 -.123E-01
0.156E+02 -.505E+01 -.734E+03 -.157E+02 0.505E+01 0.734E+03 0.395E-02 -.245E-02 0.368E+00 -.110E-04 -.783E-04 -.123E-01
0.104E+02 0.980E+01 -.765E+03 -.105E+02 -.979E+01 0.765E+03 0.316E-01 -.139E-01 0.374E+00 -.558E-05 0.275E-03 -.124E-01
0.261E+01 -.326E+01 -.763E+03 -.264E+01 0.322E+01 0.763E+03 0.261E-01 0.365E-01 0.420E+00 0.179E-03 -.156E-03 -.123E-01
0.249E+01 0.140E+02 -.777E+03 -.247E+01 -.140E+02 0.777E+03 -.236E-01 0.614E-02 0.369E+00 0.103E-03 0.196E-03 -.122E-01
-.432E+01 -.569E+01 -.779E+03 0.432E+01 0.568E+01 0.779E+03 0.563E-02 0.689E-02 0.399E+00 0.159E-03 -.222E-03 -.121E-01
0.294E+01 0.591E+01 -.780E+03 -.294E+01 -.593E+01 0.780E+03 0.145E-02 0.203E-01 0.389E+00 -.407E-04 0.270E-03 -.122E-01
0.705E+01 -.631E+01 -.773E+03 -.703E+01 0.637E+01 0.773E+03 -.162E-01 -.571E-01 0.393E+00 0.145E-03 -.278E-03 -.122E-01
-.167E+02 -.654E+01 -.747E+03 0.168E+02 0.650E+01 0.746E+03 -.870E-02 0.337E-01 0.406E+00 -.264E-04 -.264E-03 -.121E-01
-.927E+01 0.146E+02 -.742E+03 0.937E+01 -.146E+02 0.742E+03 -.945E-01 0.429E-02 0.467E+00 -.398E-04 0.176E-03 -.123E-01
-.208E+01 -.796E+01 -.721E+03 0.205E+01 0.797E+01 0.721E+03 0.171E-01 -.129E-01 0.277E+00 -.140E-03 -.163E-03 -.122E-01
-.976E+01 0.587E+01 -.772E+03 0.973E+01 -.592E+01 0.771E+03 0.265E-01 0.484E-01 0.387E+00 0.466E-04 0.147E-03 -.123E-01
-.669E+01 -.168E+02 -.756E+03 0.669E+01 0.169E+02 0.756E+03 -.436E-03 -.573E-01 0.418E+00 -.173E-03 -.197E-03 -.121E-01
-.160E+01 -.214E+01 -.785E+03 0.157E+01 0.215E+01 0.784E+03 0.216E-01 -.898E-02 0.388E+00 -.912E-04 0.174E-03 -.123E-01
0.428E+01 -.201E+02 -.774E+03 -.428E+01 0.200E+02 0.774E+03 0.274E-03 0.117E+00 0.190E+00 -.133E-03 -.236E-03 -.122E-01
-.372E+01 0.590E+01 -.782E+03 0.374E+01 -.589E+01 0.782E+03 -.148E-01 -.123E-01 0.374E+00 0.274E-04 0.549E-04 -.122E-01
0.100E+02 0.605E+02 -.243E+04 -.989E+01 -.610E+02 0.243E+04 -.145E+00 0.455E+00 0.123E+01 0.391E-04 0.206E-03 -.392E-02
0.271E+02 0.598E+02 -.260E+04 -.270E+02 -.600E+02 0.260E+04 -.389E-01 0.120E+00 0.994E+00 0.503E-04 0.208E-03 -.368E-02
0.704E+02 0.567E+02 -.250E+04 -.708E+02 -.576E+02 0.250E+04 0.440E+00 0.858E+00 0.220E+01 0.850E-04 0.190E-03 -.404E-02
-.114E+02 0.664E+02 -.258E+04 0.114E+02 -.664E+02 0.258E+04 -.191E-01 0.312E-01 0.838E+00 -.406E-05 0.176E-03 -.367E-02
0.253E+02 -.826E+02 -.245E+04 -.250E+02 0.834E+02 0.245E+04 -.370E+00 -.821E+00 0.238E+01 0.387E-04 -.161E-03 -.384E-02
0.128E+02 -.257E+02 -.262E+04 -.129E+02 0.258E+02 0.262E+04 0.572E-01 -.894E-01 0.904E+00 -.408E-04 -.200E-03 -.373E-02
0.535E+02 -.262E+02 -.257E+04 -.539E+02 0.264E+02 0.257E+04 0.385E+00 -.237E+00 0.122E+01 0.763E-04 -.102E-03 -.404E-02
0.868E+01 0.761E+01 -.264E+04 -.871E+01 -.756E+01 0.264E+04 0.219E-01 -.496E-01 0.983E+00 0.766E-04 -.131E-03 -.367E-02
0.121E+02 0.161E+02 -.264E+04 -.121E+02 -.162E+02 0.264E+04 0.382E-01 0.107E+00 0.993E+00 0.512E-04 0.159E-03 -.374E-02
-.217E+01 0.127E+02 -.261E+04 0.205E+01 -.127E+02 0.261E+04 0.119E+00 0.167E-01 0.997E+00 -.413E-04 0.188E-03 -.387E-02
-.282E+02 0.180E+02 -.263E+04 0.282E+02 -.180E+02 0.263E+04 0.297E-01 0.139E-01 0.954E+00 -.991E-04 0.172E-03 -.375E-02
-.793E+02 0.243E+02 -.253E+04 0.793E+02 -.244E+02 0.253E+04 -.392E-02 0.439E-01 0.333E+00 -.796E-04 0.184E-03 -.373E-02
-.154E+02 -.261E+02 -.263E+04 0.154E+02 0.261E+02 0.263E+04 -.673E-02 -.155E-01 0.994E+00 -.169E-04 -.215E-03 -.359E-02
-.476E+02 -.802E+02 -.247E+04 0.479E+02 0.803E+02 0.247E+04 -.355E+00 0.337E-02 0.589E+00 -.452E-04 -.219E-03 -.379E-02
-.574E+01 -.566E+02 -.261E+04 0.582E+01 0.568E+02 0.261E+04 -.869E-01 -.123E+00 0.101E+01 -.196E-04 -.276E-03 -.370E-02
-.386E+02 -.281E+02 -.261E+04 0.386E+02 0.282E+02 0.261E+04 -.147E-01 -.270E-01 0.946E+00 -.771E-04 -.182E-03 -.368E-02
-.181E+02 0.239E+02 -.225E+03 0.181E+02 -.245E+02 0.223E+03 0.391E+00 -.873E+00 0.495E+01 -.610E-05 0.109E-04 0.357E-03
-.632E+02 -.148E+02 -.242E+03 0.694E+02 0.148E+02 0.236E+03 -.477E+01 -.939E-01 0.632E+01 -.193E-05 -.478E-05 0.312E-03
-.276E+02 0.350E+02 -.319E+03 0.343E+02 -.386E+02 0.323E+03 -.652E+01 0.364E+01 -.336E+01 0.513E-04 -.224E-04 0.371E-03
0.247E+02 -.901E+02 -.336E+03 -.253E+02 0.979E+02 0.339E+03 0.485E+00 -.766E+01 -.326E+01 0.979E-05 0.312E-04 0.367E-03
-.394E+02 -.174E+03 -.168E+04 0.893E+01 0.187E+03 0.168E+04 0.290E+02 -.130E+02 -.311E+01 0.217E-04 -.904E-05 0.210E-02
0.171E+03 -.289E+01 -.181E+04 -.199E+03 -.175E+02 0.179E+04 0.287E+02 0.205E+02 0.262E+02 0.678E-04 -.696E-04 0.213E-02
-.185E+03 0.262E+03 -.166E+04 0.203E+03 -.296E+03 0.167E+04 -.182E+02 0.348E+02 -.176E+02 -.395E-04 0.274E-04 0.211E-02
0.262E+03 0.510E+02 -.168E+04 -.311E+03 -.586E+02 0.169E+04 0.487E+02 0.744E+01 -.109E+02 -.199E-05 -.279E-04 0.219E-02
-.192E+03 -.125E+03 -.175E+04 0.194E+03 0.133E+03 0.176E+04 -.295E+01 -.796E+01 -.163E+02 -.275E-05 -.605E-05 0.212E-02
-----------------------------------------------------------------------------------------------
-.748E+02 -.370E+02 0.166E+02 0.171E-12 0.199E-12 0.191E-10 0.748E+02 0.370E+02 -.162E+02 0.889E-04 -.853E-04 -.488E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00175 6.36563 0.01945 0.000967 -0.002064 -0.005664
9.61861 8.76663 0.01686 -0.000837 0.001104 -0.003993
8.23219 6.36660 0.01856 0.001166 -0.000905 -0.005737
6.84447 8.76690 0.02650 0.003418 -0.001243 -0.002569
12.38704 3.96440 0.02058 0.000846 -0.000234 -0.003489
11.00364 1.56239 0.03071 0.000512 0.001002 -0.002830
9.61766 3.96434 0.02168 0.001200 -0.000293 -0.004608
2.68830 1.56529 0.01935 0.002342 -0.004887 -0.005879
15.16031 8.76631 0.03217 0.003190 0.000161 -0.000925
13.77221 6.36730 0.01678 0.002895 -0.001298 -0.001859
12.38726 8.76609 0.02398 0.002394 -0.000089 -0.000001
5.45915 6.36622 0.01602 0.003402 0.000578 -0.003242
8.23084 1.56279 0.02648 0.002457 0.000711 -0.002883
6.84660 3.96386 0.02014 0.002444 -0.000167 -0.006629
5.45987 1.56301 0.02437 0.000226 -0.001727 -0.010848
4.07324 3.96419 0.01476 0.001550 0.000372 -0.007955
12.38754 7.16060 2.31670 0.000358 -0.000398 -0.006718
11.00271 4.75719 2.31662 -0.005504 0.002831 0.004041
9.61740 7.16398 2.31363 0.000637 -0.000590 -0.008845
13.77407 4.75989 2.30710 0.002574 -0.000097 -0.005186
11.00290 9.56074 2.32308 -0.001707 0.001230 -0.007189
4.07531 2.36062 2.31556 -0.002798 -0.002143 -0.009457
8.23367 9.56491 2.31428 -0.001088 -0.010222 0.007683
12.39235 2.35725 2.32148 -0.001592 -0.002713 -0.010927
8.23094 4.76061 2.31256 -0.002176 0.003163 -0.002773
6.84348 7.16086 2.31514 0.000750 -0.003422 -0.000220
5.45844 4.75938 2.30673 0.002070 0.002067 -0.005117
15.16063 7.15860 2.31766 0.003270 0.000388 -0.000197
9.61901 2.35562 2.32156 -0.000167 0.002532 0.001003
13.77346 9.56014 2.32645 0.001746 0.000284 -0.002538
6.84503 2.35866 2.32004 -0.001402 -0.001122 -0.013516
16.54710 9.55377 2.33526 0.001762 -0.002289 -0.004513
5.46038 3.15168 4.56883 -0.005314 -0.004948 -0.024625
4.06924 5.55251 4.55501 -0.002492 -0.001748 -0.003031
2.68220 3.15178 4.57099 -0.009610 -0.002501 -0.016969
12.38320 5.55021 4.56657 -0.003074 0.001082 -0.009639
6.84620 0.75608 4.58482 0.002704 0.000364 -0.011084
11.00180 7.95604 4.57883 0.002054 -0.003324 -0.009721
4.07193 0.75701 4.57982 -0.001863 -0.002693 -0.010512
13.77310 7.96073 4.57673 0.000020 0.000404 -0.006001
9.61862 5.55280 4.56769 -0.002055 -0.007508 -0.001582
8.23893 3.15137 4.57090 0.001013 0.000554 -0.001008
6.84432 5.55468 4.56075 -0.011699 -0.005259 -0.003313
11.00202 3.14779 4.57982 -0.006451 0.004399 -0.003136
8.23056 7.96552 4.56586 0.000016 -0.002957 -0.011758
1.29897 0.75316 4.58448 -0.004872 -0.002516 -0.008129
5.45872 7.94674 4.59455 -0.002681 -0.003747 0.001729
9.61789 0.75160 4.58957 0.000090 0.000274 -0.009358
6.84908 3.93475 6.84396 0.005654 -0.013896 0.004582
5.45655 1.54401 6.88131 -0.005544 -0.011815 -0.015197
4.05315 3.93311 6.83483 -0.002688 -0.009142 -0.013300
8.22999 1.54760 6.88775 0.001601 0.001209 0.011468
5.45248 6.34158 6.85972 -0.004559 -0.014421 0.025937
15.15273 8.75304 6.89059 -0.003649 -0.000238 -0.009948
13.75165 6.35707 6.84040 -0.007956 -0.006105 -0.007995
12.38292 8.75493 6.88368 -0.003689 -0.001472 -0.012014
2.67899 1.54304 6.88126 -0.003003 -0.005323 -0.017092
12.37615 3.94829 6.87428 -0.003680 -0.001872 -0.011819
10.99693 1.54867 6.88869 0.001533 0.001052 -0.016917
9.61746 3.94818 6.88279 -0.035397 0.000133 0.087679
9.61425 8.75309 6.87691 0.005870 0.003475 -0.005541
8.24205 6.36196 6.83685 -0.005724 0.014222 -0.054499
6.84645 8.75279 6.88232 -0.009140 -0.001338 -0.004927
10.99880 6.35207 6.87472 -0.002906 -0.004271 -0.001358
8.39949 3.50365 9.58997 0.391579 -1.446548 2.859365
8.24521 5.32507 8.87551 1.399430 -0.040340 -0.540291
5.52765 4.88938 9.61591 0.140035 0.019605 0.102900
4.70319 6.19514 9.59579 -0.106026 0.120226 0.143865
7.63222 5.33126 9.62941 -1.446712 0.220704 1.908469
4.74014 5.30523 9.20452 -0.104003 0.103665 -0.051862
8.50372 3.28300 10.67314 -0.071208 0.452154 -3.286763
6.39334 4.40410 11.48341 0.142564 -0.114659 0.256308
7.80908 4.62288 11.23249 -0.253070 0.784603 -1.089334
-----------------------------------------------------------------------------------
total drift: -0.000309 0.000002 -0.004645
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.4023054794 eV
energy without entropy= -454.4011482996 energy(sigma->0) = -454.40191975
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.202 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 0.273 7.198 7.836
20 0.365 0.274 7.198 7.837
21 0.365 0.273 7.198 7.836
22 0.366 0.274 7.197 7.836
23 0.365 0.273 7.198 7.836
24 0.366 0.274 7.196 7.835
25 0.365 0.273 7.198 7.836
26 0.365 0.273 7.198 7.836
27 0.366 0.274 7.198 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 7.197 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 7.840
35 0.366 0.275 7.195 7.836
36 0.366 0.274 7.198 7.837
37 0.365 0.273 7.198 7.835
38 0.365 0.272 7.198 7.835
39 0.365 0.272 7.198 7.835
40 0.365 0.273 7.197 7.836
41 0.366 0.273 7.198 7.837
42 0.366 0.273 7.198 7.837
43 0.366 0.274 7.198 7.838
44 0.366 0.273 7.199 7.838
45 0.365 0.273 7.200 7.839
46 0.365 0.273 7.197 7.836
47 0.365 0.274 7.192 7.831
48 0.365 0.273 7.198 7.836
49 0.374 0.216 7.215 7.805
50 0.375 0.214 7.204 7.793
51 0.368 0.213 7.211 7.791
52 0.376 0.216 7.202 7.793
53 0.361 0.216 7.204 7.780
54 0.374 0.212 7.207 7.793
55 0.376 0.214 7.209 7.799
56 0.375 0.215 7.202 7.792
57 0.375 0.214 7.203 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 7.206 7.802
61 0.376 0.215 7.202 7.793
62 0.380 0.223 7.214 7.816
63 0.374 0.213 7.205 7.792
64 0.375 0.216 7.202 7.793
65 0.987 0.481 0.258 1.727
66 1.173 0.712 0.358 2.243
67 1.156 0.648 0.351 2.155
68 1.180 0.631 0.354 2.165
69 0.150 0.634 0.000 0.784
70 0.147 0.640 0.000 0.787
71 0.152 0.624 0.000 0.777
72 0.154 0.626 0.000 0.780
73 0.525 0.669 0.095 1.289
--------------------------------------------------
tot 29.31 21.27 462.26 512.84
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): 6162.717
User time (sec): 4768.332
System time (sec): 1394.385
Elapsed time (sec): 6164.532
Maximum memory used (kb): 217320.
Average memory used (kb): N/A
Minor page faults: 190691
Major page faults: 0
Voluntary context switches: 3250