iterations/neb1_max2_image04_iter7_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.26 19:17:33
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 2.81
2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 8 2.77 3 2.77 4 2.77 23 2.80 19 2.80
21 2.81
3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.77 14 2.77 19 2.80 26 2.80
25 2.80
4 0.161 0.913 0.001- 6 2.77 8 2.77 12 2.77 9 2.77 3 2.77 2 2.77 23 2.79 26 2.79
32 2.80
5 0.911 0.413 0.001- 7 2.77 6 2.77 1 2.77 8 2.77 16 2.77 10 2.77 20 2.79 18 2.80
24 2.81
6 0.911 0.163 0.001- 4 2.77 9 2.77 5 2.77 8 2.77 13 2.77 7 2.77 29 2.79 24 2.79
32 2.81
7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 3 2.77 6 2.77 13 2.77 25 2.79 18 2.80
29 2.81
8 0.161 0.163 0.001- 16 2.77 2 2.77 15 2.77 4 2.77 6 2.77 5 2.77 23 2.80 24 2.80
22 2.80
9 0.911 0.913 0.001- 13 2.77 6 2.77 12 2.77 10 2.77 4 2.77 11 2.77 28 2.79 30 2.80
32 2.80
10 0.910 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 2.78 26 2.80 27 2.80
28 2.80
13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 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 2.78 27 2.79 25 2.79
31 2.81
15 0.411 0.163 0.001- 11 2.77 2 2.77 13 2.77 8 2.77 14 2.77 16 2.77 22 2.79 31 2.80
21 2.80
16 0.161 0.413 0.001- 8 2.77 15 2.77 5 2.77 12 2.77 14 2.77 10 2.78 27 2.79 20 2.79
22 2.81
17 0.744 0.746 0.080- 19 2.77 36 2.77 40 2.77 21 2.77 30 2.77 38 2.77 20 2.77 28 2.77
18 2.77 1 2.80 10 2.80 11 2.80
18 0.745 0.495 0.080- 36 2.76 41 2.76 20 2.77 25 2.77 29 2.77 17 2.77 24 2.77 19 2.78
44 2.78 7 2.80 5 2.80 1 2.81
19 0.494 0.746 0.080- 45 2.76 21 2.77 17 2.77 41 2.77 23 2.77 38 2.77 25 2.78 26 2.78
18 2.78 3 2.80 1 2.80 2 2.80
20 0.994 0.496 0.079- 34 2.75 18 2.77 36 2.77 28 2.77 24 2.77 17 2.77 27 2.77 22 2.77
35 2.78 5 2.79 16 2.79 10 2.80
21 0.495 0.996 0.080- 19 2.77 23 2.77 30 2.77 39 2.77 17 2.77 31 2.77 38 2.77 22 2.77
37 2.77 11 2.80 15 2.80 2 2.81
22 0.245 0.246 0.080- 33 2.76 35 2.76 27 2.77 23 2.77 31 2.77 21 2.77 24 2.77 20 2.77
39 2.77 15 2.79 8 2.80 16 2.81
23 0.245 0.996 0.080- 45 2.76 24 2.77 21 2.77 22 2.77 19 2.77 39 2.77 32 2.78 26 2.78
46 2.78 4 2.79 8 2.80 2 2.80
24 0.995 0.245 0.080- 35 2.75 23 2.77 44 2.77 22 2.77 20 2.77 29 2.77 18 2.77 32 2.78
46 2.78 6 2.79 8 2.80 5 2.81
25 0.495 0.496 0.080- 43 2.75 41 2.76 18 2.77 31 2.77 42 2.77 27 2.77 26 2.77 19 2.78
29 2.78 7 2.79 14 2.79 3 2.80
26 0.244 0.746 0.080- 43 2.76 45 2.76 32 2.76 28 2.77 27 2.77 25 2.77 19 2.78 23 2.78
47 2.78 4 2.79 3 2.80 12 2.80
27 0.245 0.496 0.079- 34 2.76 43 2.76 22 2.77 31 2.77 28 2.77 26 2.77 20 2.77 25 2.77
33 2.78 14 2.79 16 2.79 12 2.80
28 0.995 0.746 0.080- 34 2.75 32 2.77 40 2.77 26 2.77 20 2.77 17 2.77 27 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 2.75 44 2.76 30 2.77 32 2.77 24 2.77 18 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 21 2.77 29 2.77 31 2.77 17 2.77 28 2.77 48 2.77
32 2.77 9 2.80 13 2.80 11 2.80
31 0.495 0.246 0.080- 33 2.76 42 2.76 22 2.77 30 2.77 21 2.77 27 2.77 25 2.77 29 2.77
37 2.78 13 2.80 15 2.80 14 2.81
32 0.995 0.995 0.080- 46 2.76 26 2.76 48 2.76 28 2.77 47 2.77 29 2.77 30 2.77 23 2.78
24 2.78 9 2.80 4 2.80 6 2.81
33 0.329 0.328 0.157- 31 2.76 22 2.76 37 2.77 39 2.77 49 2.77 43 2.77 34 2.78 27 2.78
42 2.78 35 2.78 51 2.78 50 2.82
34 0.078 0.578 0.157- 28 2.75 20 2.75 27 2.76 36 2.77 35 2.77 47 2.77 33 2.78 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 44 2.76 22 2.76 46 2.77 39 2.77 36 2.77 34 2.77
20 2.78 33 2.78 58 2.81 57 2.82
36 0.828 0.578 0.157- 18 2.76 41 2.76 17 2.77 35 2.77 20 2.77 34 2.77 55 2.77 44 2.77
38 2.77 40 2.78 58 2.81 64 2.81
37 0.578 0.079 0.158- 40 2.77 33 2.77 30 2.77 42 2.77 21 2.77 38 2.77 39 2.77 48 2.77
31 2.78 52 2.80 50 2.80 56 2.80
38 0.578 0.829 0.158- 21 2.77 19 2.77 17 2.77 41 2.77 45 2.77 40 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 33 2.77 35 2.77 21 2.77 23 2.77 46 2.77 37 2.77 22 2.77
38 2.77 50 2.80 61 2.80 57 2.80
40 0.828 0.829 0.158- 30 2.76 48 2.76 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 0.579 0.578 0.157- 18 2.76 36 2.76 25 2.76 62 2.77 19 2.77 42 2.77 38 2.77 43 2.78
44 2.78 45 2.79 64 2.81 60 2.81
42 0.579 0.328 0.157- 29 2.75 31 2.76 44 2.76 48 2.77 41 2.77 37 2.77 25 2.77 49 2.78
33 2.78 43 2.78 60 2.80 52 2.82
43 0.328 0.579 0.157- 25 2.75 26 2.76 27 2.76 47 2.77 33 2.77 41 2.78 34 2.78 42 2.78
45 2.78 62 2.79 53 2.80 49 2.80
44 0.829 0.327 0.158- 46 2.76 35 2.76 42 2.76 29 2.76 24 2.77 48 2.77 36 2.77 41 2.78
18 2.78 60 2.79 58 2.79 59 2.81
45 0.327 0.830 0.157- 23 2.76 46 2.76 39 2.76 19 2.76 26 2.76 62 2.77 47 2.77 38 2.77
43 2.78 41 2.79 61 2.81 63 2.82
46 0.078 0.078 0.158- 45 2.76 44 2.76 32 2.76 35 2.77 48 2.77 39 2.77 47 2.78 24 2.78
23 2.78 57 2.79 63 2.80 59 2.81
47 0.078 0.828 0.158- 43 2.77 53 2.77 32 2.77 45 2.77 40 2.77 48 2.77 34 2.77 46 2.78
28 2.78 26 2.78 63 2.80 54 2.81
48 0.828 0.078 0.158- 40 2.76 32 2.76 44 2.77 42 2.77 46 2.77 47 2.77 30 2.77 37 2.77
29 2.78 52 2.80 59 2.80 54 2.80
49 0.413 0.410 0.235- 66 2.68 52 2.76 33 2.77 50 2.77 42 2.78 60 2.78 53 2.79 51 2.80
43 2.80 62 2.81
50 0.412 0.160 0.237- 61 2.76 56 2.76 49 2.77 57 2.78 52 2.78 51 2.78 39 2.80 37 2.80
33 2.82
51 0.160 0.410 0.235- 58 2.76 57 2.76 35 2.76 50 2.78 33 2.78 55 2.79 53 2.79 34 2.80
49 2.80
52 0.662 0.161 0.237- 54 2.76 49 2.76 56 2.77 59 2.77 50 2.78 60 2.78 48 2.80 37 2.80
42 2.82
53 0.161 0.661 0.236- 47 2.77 54 2.78 63 2.78 49 2.79 55 2.79 51 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 2.77 53 2.78 63 2.78 48 2.80 47 2.81
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 2.77 51 2.79 53 2.79
34 2.80
56 0.661 0.912 0.237- 55 2.76 50 2.76 52 2.77 61 2.77 54 2.77 64 2.77 38 2.80 37 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 2.75 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- 60 2.76 57 2.77 63 2.77 52 2.77 54 2.77 58 2.77 48 2.80 46 2.81
44 2.81
60 0.663 0.411 0.237- 66 2.75 58 2.75 59 2.76 64 2.77 52 2.78 49 2.78 62 2.79 44 2.79
42 2.80 41 2.81
61 0.411 0.912 0.237- 62 2.75 50 2.76 57 2.77 56 2.77 63 2.77 64 2.77 38 2.80 39 2.80
45 2.81
62 0.412 0.664 0.235- 66 2.15 61 2.75 64 2.76 63 2.77 41 2.77 45 2.77 43 2.79 60 2.79
53 2.79 49 2.81
63 0.161 0.912 0.237- 57 2.76 62 2.77 59 2.77 61 2.77 54 2.78 53 2.78 47 2.80 46 2.80
45 2.82
64 0.661 0.662 0.237- 55 2.75 62 2.76 56 2.77 60 2.77 58 2.77 61 2.77 38 2.80 41 2.81
36 2.81
65 0.568 0.372 0.326- 71 1.30 66 1.94
66 0.456 0.557 0.300- 69 1.08 65 1.94 62 2.15 49 2.68 60 2.75
67 0.247 0.505 0.330- 70 0.99 68 1.58
68 0.103 0.646 0.329- 70 0.98 67 1.58
69 0.430 0.539 0.334- 66 1.08
70 0.152 0.551 0.317- 68 0.98 67 0.99
71 0.603 0.355 0.369- 65 1.30
72 0.325 0.480 0.392-
73 0.472 0.459 0.394-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6660
direct lattice vectors reciprocal lattice vectors
11.086898910 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000
5.543449090 9.601536320 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412180 0.000000000 0.000000000 0.034420550
length of vectors
11.086898910 11.086898913 29.052412180 0.104149999 0.104149999 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660721300 0.663056310 0.000712070
0.410949610 0.913074590 0.000542280
0.410933340 0.663146800 0.000780770
0.160762590 0.913099180 0.000986950
0.910671110 0.412931030 0.000747000
0.911081210 0.162717550 0.001068030
0.660994820 0.412939810 0.000855130
0.160990490 0.162948280 0.000701560
0.910785460 0.913046340 0.001124770
0.910491650 0.663214810 0.000605650
0.660702450 0.912995640 0.000780710
0.160752880 0.663135560 0.000642650
0.660988200 0.162718510 0.000940770
0.411138470 0.412808280 0.000755750
0.411005810 0.162801650 0.000891430
0.160897990 0.412843970 0.000604420
0.744318160 0.745851140 0.079788570
0.744681850 0.495479210 0.079840190
0.494448140 0.746138910 0.079698940
0.994313140 0.495729210 0.079394420
0.494563080 0.995734070 0.079969610
0.244734620 0.245868700 0.079836350
0.244617130 0.996206500 0.079699950
0.994973920 0.245379120 0.079905470
0.494639280 0.495705120 0.079656780
0.244272740 0.745792860 0.079708160
0.244562090 0.495512120 0.079416440
0.994506490 0.745619410 0.079795240
0.744960740 0.245227430 0.079944620
0.744346650 0.995692810 0.080112260
0.494607230 0.245644580 0.079947760
0.994879160 0.995073010 0.080414220
0.328526630 0.328201840 0.157486860
0.077768150 0.578147640 0.156749310
0.077685650 0.328126150 0.157336710
0.827877160 0.578013320 0.157295850
0.578112380 0.078634970 0.157921390
0.577955610 0.828606020 0.157736820
0.327810820 0.078954450 0.157745570
0.827687870 0.829220470 0.157575710
0.578683640 0.578271110 0.157247870
0.579373290 0.327985820 0.157351090
0.328052180 0.578592310 0.156860110
0.828924850 0.327380370 0.157681960
0.327181090 0.830208070 0.157113210
0.077900590 0.078492310 0.157939460
0.078381890 0.827911460 0.158167460
0.828489810 0.078164090 0.158081110
0.412698150 0.409752460 0.235475130
0.411653580 0.160393420 0.237024040
0.160019090 0.409906570 0.235369260
0.661953630 0.160794060 0.237129530
0.161469730 0.660957520 0.235919510
0.910922590 0.911548490 0.237301140
0.909436740 0.662055330 0.235471570
0.661145200 0.911619130 0.237081450
0.161148450 0.160758200 0.237014950
0.910831580 0.411166470 0.236774370
0.911484750 0.161053050 0.237355420
0.662750370 0.411061080 0.236650610
0.411326390 0.911994710 0.236918550
0.411936570 0.663633520 0.234896840
0.161461430 0.911976350 0.237130550
0.661374780 0.661745630 0.236875080
0.567614710 0.371724150 0.325640520
0.456265440 0.557099700 0.299935320
0.247202440 0.504506640 0.329954400
0.102959420 0.646001970 0.329342720
0.430401300 0.539353070 0.334155780
0.151576080 0.550856240 0.317187990
0.603097510 0.354640450 0.368947730
0.325478760 0.479815240 0.391573610
0.472252030 0.458863050 0.394495920
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 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716666 0.034716666 0.034420550
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 -0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970587
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086898910 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000
5.543449090 9.601536320 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412180 0.000000000 0.000000000 0.034420550
length of vectors
11.086898910 11.086898913 29.052412180 0.104149999 0.104149999 0.034420550
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006552 -0.01735833 0.00000000 0.222
0.03006552 0.01735833 0.00000000 0.222
0.00000000 0.03471667 0.00000000 0.222
-0.03006552 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 -0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.66072130 0.66305631 0.00071207
0.41094961 0.91307459 0.00054228
0.41093334 0.66314680 0.00078077
0.16076259 0.91309918 0.00098695
0.91067111 0.41293103 0.00074700
0.91108121 0.16271755 0.00106803
0.66099482 0.41293981 0.00085513
0.16099049 0.16294828 0.00070156
0.91078546 0.91304634 0.00112477
0.91049165 0.66321481 0.00060565
0.66070245 0.91299564 0.00078071
0.16075288 0.66313556 0.00064265
0.66098820 0.16271851 0.00094077
0.41113847 0.41280828 0.00075575
0.41100581 0.16280165 0.00089143
0.16089799 0.41284397 0.00060442
0.74431816 0.74585114 0.07978857
0.74468185 0.49547921 0.07984019
0.49444814 0.74613891 0.07969894
0.99431314 0.49572921 0.07939442
0.49456308 0.99573407 0.07996961
0.24473462 0.24586870 0.07983635
0.24461713 0.99620650 0.07969995
0.99497392 0.24537912 0.07990547
0.49463928 0.49570512 0.07965678
0.24427274 0.74579286 0.07970816
0.24456209 0.49551212 0.07941644
0.99450649 0.74561941 0.07979524
0.74496074 0.24522743 0.07994462
0.74434665 0.99569281 0.08011226
0.49460723 0.24564458 0.07994776
0.99487916 0.99507301 0.08041422
0.32852663 0.32820184 0.15748686
0.07776815 0.57814764 0.15674931
0.07768565 0.32812615 0.15733671
0.82787716 0.57801332 0.15729585
0.57811238 0.07863497 0.15792139
0.57795561 0.82860602 0.15773682
0.32781082 0.07895445 0.15774557
0.82768787 0.82922047 0.15757571
0.57868364 0.57827111 0.15724787
0.57937329 0.32798582 0.15735109
0.32805218 0.57859231 0.15686011
0.82892485 0.32738037 0.15768196
0.32718109 0.83020807 0.15711321
0.07790059 0.07849231 0.15793946
0.07838189 0.82791146 0.15816746
0.82848981 0.07816409 0.15808111
0.41269815 0.40975246 0.23547513
0.41165358 0.16039342 0.23702404
0.16001909 0.40990657 0.23536926
0.66195363 0.16079406 0.23712953
0.16146973 0.66095752 0.23591951
0.91092259 0.91154849 0.23730114
0.90943674 0.66205533 0.23547157
0.66114520 0.91161913 0.23708145
0.16114845 0.16075820 0.23701495
0.91083158 0.41116647 0.23677437
0.91148475 0.16105305 0.23735542
0.66275037 0.41106108 0.23665061
0.41132639 0.91199471 0.23691855
0.41193657 0.66363352 0.23489684
0.16146143 0.91197635 0.23713055
0.66137478 0.66174563 0.23687508
0.56761471 0.37172415 0.32564052
0.45626544 0.55709970 0.29993532
0.24720244 0.50450664 0.32995440
0.10295942 0.64600197 0.32934272
0.43040130 0.53935307 0.33415578
0.15157608 0.55085624 0.31718799
0.60309751 0.35464045 0.36894773
0.32547876 0.47981524 0.39157361
0.47225203 0.45886305 0.39449592
position of ions in cartesian coordinates (Angst):
11.00096916 6.36635924 0.02068735
9.61773929 8.76691884 0.01575454
8.23209692 6.36722809 0.02268325
6.84407740 8.76715494 0.02867328
12.38558068 3.96477228 0.02170215
11.00308173 1.56233847 0.03102885
9.61749356 3.96485658 0.02484359
2.68818078 1.56455383 0.02038201
15.15921223 8.76664760 0.03267728
13.77102642 6.36788109 0.01759559
12.38628612 8.76616080 0.02268151
5.45830915 6.36712016 0.01867053
8.23033113 1.56234768 0.02733164
6.84663234 3.96359369 0.02195636
5.45926253 1.56314596 0.02589819
4.07243928 3.96393637 0.01755986
12.38676802 7.16131681 2.31805042
11.00287617 4.75736163 2.31955011
9.61807961 7.16407984 2.31544646
13.77189891 4.75976201 2.30659941
11.00297200 9.56057684 2.32331007
4.07630861 2.36071725 2.31943855
8.23446541 9.56511289 2.31547580
12.39142193 2.35601653 2.32144665
8.23193179 4.75953071 2.31422161
6.84249193 7.16075723 2.31571432
5.45828138 4.75767762 2.30723915
15.15929616 7.15909185 2.31824420
9.61871019 2.35456008 2.32258405
13.77206846 9.56018068 2.32745440
6.84537858 2.35856536 2.32267528
16.54626125 9.55422965 2.33622706
5.46171173 3.15124189 4.57537317
4.06713963 5.55110556 4.55394556
2.68024356 3.15051515 4.57101095
12.38277780 5.54981589 4.56982387
6.84538247 0.75501652 4.58799731
11.00107071 7.95589080 4.58263511
4.07208540 0.75808402 4.58288932
13.77323320 7.96179046 4.57795448
9.62142348 5.55229107 4.56842993
8.24162579 3.14916776 4.57142872
6.84447837 5.55537508 4.55716457
11.00502243 3.14335451 4.58104130
8.22963984 7.97127294 4.56451774
1.29879409 0.75364677 4.58852229
5.45849712 7.94922195 4.59514624
9.61868143 0.75049535 4.59263757
6.84698457 3.93425313 6.84112053
5.45309439 1.54002325 6.88612011
4.04641168 3.93573282 6.83804476
8.23036666 1.54387001 6.88918485
5.45418294 6.34620763 6.85403085
15.15242932 8.75226593 6.89417053
13.75290322 6.35674830 6.84101711
12.38356423 8.75294419 6.88778801
2.67779147 1.54352570 6.88585602
12.37757805 3.94782980 6.87886659
10.99832866 1.54635671 6.89574749
9.62654252 3.94681789 6.87527106
9.61593035 8.75655033 6.88305537
8.24591774 6.37190135 6.82431982
6.84560102 8.75637405 6.88921448
11.00094854 6.35377470 6.88179246
8.35372081 3.56912293 9.46064261
8.14682263 5.34901300 8.71384454
5.53741534 4.84403883 9.58597123
4.72257971 6.20261138 9.56820045
7.76169199 5.17861809 9.70803145
4.73415220 5.28906620 9.21507622
8.65241241 3.40509316 10.71882152
6.26838147 4.60696345 11.37615792
7.77949447 4.40579024 11.46105807
--------------------------------------------------------------------------------------------------------
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 : 8984
total energy-change (2. order) : 0.4221956E+04 (-0.2537558E+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 238,
dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem
Tr[quadrupol] -14369.530585
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005113 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65742777
Ewald energy TEWEN = 353439.80047149
-Hartree energ DENC = -403942.28683557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.18476350
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00010610
eigenvalues EBANDS = 2483.79793546
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4221.95621357 eV
energy without entropy = 4221.95631967 energy(sigma->0) = 4221.95624894
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10984
total energy-change (2. order) :-0.4323067E+04 (-0.3918619E+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 238,
dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem
Tr[quadrupol] -14369.530585
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005113 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65742777
Ewald energy TEWEN = 353439.80047149
-Hartree energ DENC = -403942.28683557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.18476350
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00290020
eigenvalues EBANDS = -1839.27205319
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.11076878 eV
energy without entropy = -101.11366898 energy(sigma->0) = -101.11173551
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10264
total energy-change (2. order) :-0.3240485E+03 (-0.3026696E+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 238,
dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem
Tr[quadrupol] -14369.530585
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005113 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65742777
Ewald energy TEWEN = 353439.80047149
-Hartree energ DENC = -403942.28683557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.18476350
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00962073
eigenvalues EBANDS = -2163.32724649
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.15924154 eV
energy without entropy = -425.16886227 energy(sigma->0) = -425.16244845
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10888
total energy-change (2. order) :-0.8688784E+01 (-0.8576076E+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 238,
dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem
Tr[quadrupol] -14369.530585
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005113 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65742777
Ewald energy TEWEN = 353439.80047149
-Hartree energ DENC = -403942.28683557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.18476350
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01072143
eigenvalues EBANDS = -2172.01713135
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.84802570 eV
energy without entropy = -433.85874713 energy(sigma->0) = -433.85159951
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10928
total energy-change (2. order) :-0.2959292E+00 (-0.2951929E+00)
number of electron 674.0000009 magnetization 69.8641078
augmentation part 188.2002528 magnetization 53.6625991
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem
Tr[quadrupol] -14369.530585
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005113 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97848E+01 rms(broyden)= 0.97844E+01
rms(prec ) = 0.98649E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65742777
Ewald energy TEWEN = 353439.80047149
-Hartree energ DENC = -403942.28683557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.18476350
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01073015
eigenvalues EBANDS = -2172.31306925
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.14395489 eV
energy without entropy = -434.15468504 energy(sigma->0) = -434.14753160
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9669
total energy-change (2. order) : 0.4299481E+02 (-0.1066710E+02)
number of electron 674.0000010 magnetization 67.7250495
augmentation part 200.2554624 magnetization 51.6468369
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.970181 electrons x Angstroem
Tr[quadrupol] -14356.212531
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.027536 eV
added-field ion interaction 11.070470 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78675E+01 rms(broyden)= 0.78662E+01
rms(prec ) = 0.86557E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7546
0.7546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.69524877
Ewald energy TEWEN = 353439.80047149
-Hartree energ DENC = -403086.80677991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.70397663
PAW double counting = 51900.63734195 -50192.54347128
entropy T*S EENTRO = 0.01821481
eigenvalues EBANDS = -2910.60478229
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.14914652 eV
energy without entropy = -391.16736132 energy(sigma->0) = -391.15521812
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11416
total energy-change (2. order) :-0.4146263E+03 (-0.4090240E+02)
number of electron 674.0000008 magnetization 66.4382488
augmentation part 181.5382806 magnetization 46.8101389
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -6.819925 electrons x Angstroem
Tr[quadrupol] -14365.862368
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.360684 eV
added-field ion interaction -321.996435 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15172E+02 rms(broyden)= 0.15171E+02
rms(prec ) = 0.20586E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5044
0.8887 0.1201
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1030.29519612
Ewald energy TEWEN = 353439.80047149
-Hartree energ DENC = -403918.20381069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.40020019
PAW double counting = 54809.63069504 -53124.60457001
entropy T*S EENTRO = -0.00062154
eigenvalues EBANDS = -2127.04366497
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -805.77547106 eV
energy without entropy = -805.77484951 energy(sigma->0) = -805.77526388
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10032
total energy-change (2. order) : 0.3262378E+03 (-0.9890424E+01)
number of electron 674.0000010 magnetization 62.8461206
augmentation part 194.9088715 magnetization 52.2534206
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.943011 electrons x Angstroem
Tr[quadrupol] -14374.048137
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.026015 eV
added-field ion interaction 38.896250 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84065E+01 rms(broyden)= 0.84061E+01
rms(prec ) = 0.94675E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5866
1.2908 0.3311 0.1377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1392.52254944
Ewald energy TEWEN = 353439.80047149
-Hartree energ DENC = -403768.49359281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.22783135
PAW double counting = 56432.62999566 -54768.28920452
entropy T*S EENTRO = 0.00230301
eigenvalues EBANDS = -2290.88866434
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.53767741 eV
energy without entropy = -479.53998042 energy(sigma->0) = -479.53844508
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10305
total energy-change (2. order) : 0.5659991E+02 (-0.7598953E+01)
number of electron 674.0000010 magnetization 59.6109365
augmentation part 200.1757432 magnetization 50.8059197
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.866319 electrons x Angstroem
Tr[quadrupol] -14350.457449
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.021956 eV
added-field ion interaction -27.978661 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62468E+01 rms(broyden)= 0.62466E+01
rms(prec ) = 0.85269E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7098
1.7732 0.6421 0.3113 0.1125
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.65169737
Ewald energy TEWEN = 353439.80047149
-Hartree energ DENC = -403031.45729101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.16392470
PAW double counting = 59777.75603163 -58150.69051198
entropy T*S EENTRO = -0.00721428
eigenvalues EBANDS = -2874.10550627
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -422.93776502 eV
energy without entropy = -422.93055074 energy(sigma->0) = -422.93536026
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10257
total energy-change (2. order) : 0.5678433E+02 (-0.2906703E+01)
number of electron 674.0000010 magnetization 57.6424208
augmentation part 199.8701991 magnetization 42.0946162
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -1.369294 electrons x Angstroem
Tr[quadrupol] -14380.161723
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.054852 eV
added-field ion interaction -36.051847 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24571E+01 rms(broyden)= 0.24568E+01
rms(prec ) = 0.26603E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7093
1.9747 0.5781 0.5781 0.3024 0.1131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.54561555
Ewald energy TEWEN = 353439.80047149
-Hartree energ DENC = -403711.43078883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.84657460
PAW double counting = 60923.63024166 -59297.83296243
entropy T*S EENTRO = -0.03059062
eigenvalues EBANDS = -2133.63263375
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -366.15343901 eV
energy without entropy = -366.12284839 energy(sigma->0) = -366.14324213
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10160
total energy-change (2. order) :-0.3541802E+00 (-0.1467667E+01)
number of electron 674.0000010 magnetization 56.3847823
augmentation part 201.3222629 magnetization 40.9606439
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.336233 electrons x Angstroem
Tr[quadrupol] -14372.684919
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003307 eV
added-field ion interaction -9.855789 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21221E+01 rms(broyden)= 0.21216E+01
rms(prec ) = 0.22038E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6773
2.0641 0.5800 0.5800 0.1131 0.3021 0.4247
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.79321800
Ewald energy TEWEN = 353439.80047149
-Hartree energ DENC = -403523.79471577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.12503935
PAW double counting = 61538.79938961 -59920.01565438
entropy T*S EENTRO = -0.00159816
eigenvalues EBANDS = -2337.16440262
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -366.50761917 eV
energy without entropy = -366.50602101 energy(sigma->0) = -366.50708645
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10249
total energy-change (2. order) :-0.8020395E+00 (-0.4380114E+00)
number of electron 674.0000010 magnetization 54.5185437
augmentation part 201.1739685 magnetization 37.8885413
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.216018 electrons x Angstroem
Tr[quadrupol] -14372.678520
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001365 eV
added-field ion interaction 8.265552 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14133E+01 rms(broyden)= 0.14132E+01
rms(prec ) = 0.15934E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6935
2.0981 0.7297 0.7297 0.5739 0.1131 0.3242 0.2858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.91650152
Ewald energy TEWEN = 353439.80047149
-Hartree energ DENC = -403526.13970421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.03578253
PAW double counting = 61714.53538604 -60096.26873301
entropy T*S EENTRO = -0.00105749
eigenvalues EBANDS = -2352.13893888
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -367.30965869 eV
energy without entropy = -367.30860120 energy(sigma->0) = -367.30930619
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10239
total energy-change (2. order) :-0.5337132E+01 (-0.2723398E+00)
number of electron 674.0000010 magnetization 53.1530424
augmentation part 200.8336402 magnetization 37.2880327
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.328067 electrons x Angstroem
Tr[quadrupol] -14369.017617
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003149 eV
added-field ion interaction 9.616426 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13046E+01 rms(broyden)= 0.13045E+01
rms(prec ) = 0.13874E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6922
1.9836 0.8846 0.8846 0.5545 0.5545 0.1131 0.2813 0.2813
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.26559168
Ewald energy TEWEN = 353439.80047149
-Hartree energ DENC = -403484.46000696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.46618911
PAW double counting = 61732.31161340 -60112.80401403
entropy T*S EENTRO = -0.00260710
eigenvalues EBANDS = -2398.17466113
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.64679021 eV
energy without entropy = -372.64418311 energy(sigma->0) = -372.64592118
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10249
total energy-change (2. order) :-0.3784591E+01 (-0.1947215E+00)
number of electron 674.0000010 magnetization 51.3694266
augmentation part 200.6165497 magnetization 35.3561777
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.278370 electrons x Angstroem
Tr[quadrupol] -14367.952819
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002267 eV
added-field ion interaction 16.465195 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11993E+01 rms(broyden)= 0.11993E+01
rms(prec ) = 0.12847E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6716
1.6881 1.0989 1.0989 0.6276 0.6276 0.1131 0.2958 0.2471 0.2471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.11524281
Ewald energy TEWEN = 353439.80047149
-Hartree energ DENC = -403465.66370883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.01084871
PAW double counting = 61606.32663938 -59984.82491286
entropy T*S EENTRO = 0.00216239
eigenvalues EBANDS = -2427.14875802
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.43138163 eV
energy without entropy = -376.43354402 energy(sigma->0) = -376.43210242
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10403
total energy-change (2. order) :-0.3803712E+01 (-0.1329153E+00)
number of electron 674.0000010 magnetization 49.0024316
augmentation part 200.4601527 magnetization 33.5052745
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.330963 electrons x Angstroem
Tr[quadrupol] -14367.694928
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003204 eV
added-field ion interaction 12.663717 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95215E+00 rms(broyden)= 0.95213E+00
rms(prec ) = 0.99721E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7044
1.7106 1.7106 0.8833 0.6220 0.6220 0.5536 0.1131 0.3101 0.3101 0.2093
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.31282739
Ewald energy TEWEN = 353439.80047149
-Hartree energ DENC = -403465.82980653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.56195891
PAW double counting = 61446.28607600 -59822.73125289
entropy T*S EENTRO = -0.00340833
eigenvalues EBANDS = -2426.58259302
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.23509368 eV
energy without entropy = -380.23168535 energy(sigma->0) = -380.23395757
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10826
total energy-change (2. order) :-0.4787642E+01 (-0.1281018E+00)
number of electron 674.0000010 magnetization 47.0591222
augmentation part 200.3944069 magnetization 32.1378204
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.564571 electrons x Angstroem
Tr[quadrupol] -14366.909028
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009325 eV
added-field ion interaction 16.548916 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83939E+00 rms(broyden)= 0.83936E+00
rms(prec ) = 0.88079E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6987
1.7805 1.7805 0.7965 0.7965 0.6305 0.6305 0.1131 0.3348 0.3348 0.2778
0.2100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.19190593
Ewald energy TEWEN = 353439.80047149
-Hartree energ DENC = -403453.94491586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.21701966
PAW double counting = 61480.79336812 -59857.86927869
entropy T*S EENTRO = -0.00672454
eigenvalues EBANDS = -2443.15521489
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.02273547 eV
energy without entropy = -385.01601093 energy(sigma->0) = -385.02049396
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10565
total energy-change (2. order) :-0.3383762E+01 (-0.7253646E-01)
number of electron 674.0000010 magnetization 44.0218767
augmentation part 200.4059763 magnetization 29.4481052
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.692327 electrons x Angstroem
Tr[quadrupol] -14366.619790
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014022 eV
added-field ion interaction 36.818834 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60592E+00 rms(broyden)= 0.60589E+00
rms(prec ) = 0.62319E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7286
1.9061 1.9061 0.9682 0.9682 0.6312 0.6312 0.5385 0.1131 0.3175 0.2938
0.2629 0.2071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1390.45712633
Ewald energy TEWEN = 353439.80047149
-Hartree energ DENC = -403436.23481088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.56296711
PAW double counting = 61519.57076717 -59897.46635649
entropy T*S EENTRO = -0.00985402
eigenvalues EBANDS = -2481.03744126
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.40649724 eV
energy without entropy = -388.39664322 energy(sigma->0) = -388.40321257
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11236
total energy-change (2. order) :-0.4520170E+01 (-0.1080293E+00)
number of electron 674.0000010 magnetization 41.4656546
augmentation part 200.4368781 magnetization 28.0708086
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.724091 electrons x Angstroem
Tr[quadrupol] -14366.136482
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015339 eV
added-field ion interaction 44.989336 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59989E+00 rms(broyden)= 0.59988E+00
rms(prec ) = 0.61611E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7573
2.1228 2.1228 1.0665 1.0665 0.6040 0.6040 0.5420 0.5420 0.1131 0.3043
0.3043 0.2440 0.2080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1398.62631184
Ewald energy TEWEN = 353439.80047149
-Hartree energ DENC = -403418.05424237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.34142041
PAW double counting = 61477.19866447 -59855.28519515
entropy T*S EENTRO = -0.01880420
eigenvalues EBANDS = -2508.48592690
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.92666709 eV
energy without entropy = -392.90786290 energy(sigma->0) = -392.92039903
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11299
total energy-change (2. order) :-0.2623846E+01 (-0.7396784E-01)
number of electron 674.0000010 magnetization 37.7940662
augmentation part 200.4069346 magnetization 25.4170416
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.712705 electrons x Angstroem
Tr[quadrupol] -14366.283208
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014860 eV
added-field ion interaction 46.408345 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62176E+00 rms(broyden)= 0.62175E+00
rms(prec ) = 0.64734E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8134
2.8970 2.1804 1.2303 1.2303 0.6071 0.6071 0.6168 0.6168 0.1131 0.3080
0.3080 0.2533 0.2147 0.2040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1400.04579929
Ewald energy TEWEN = 353439.80047149
-Hartree energ DENC = -403418.63508225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.71787923
PAW double counting = 61419.32712354 -59797.08936342
entropy T*S EENTRO = -0.01675433
eigenvalues EBANDS = -2510.65122002
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.55051316 eV
energy without entropy = -395.53375883 energy(sigma->0) = -395.54492838
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11942
total energy-change (2. order) :-0.3552395E+01 (-0.1163555E+00)
number of electron 674.0000010 magnetization 33.7595577
augmentation part 200.3234584 magnetization 22.5823703
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.670028 electrons x Angstroem
Tr[quadrupol] -14366.811323
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013134 eV
added-field ion interaction 41.630286 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50094E+00 rms(broyden)= 0.50093E+00
rms(prec ) = 0.51395E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8648
3.6399 2.2370 1.3589 1.3589 0.6208 0.6208 0.6248 0.6248 0.5024 0.1131
0.3029 0.3029 0.2563 0.2077 0.2007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1395.26946718
Ewald energy TEWEN = 353439.80047149
-Hartree energ DENC = -403431.84644726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.32185458
PAW double counting = 61331.44520938 -59708.48496806
entropy T*S EENTRO = -0.01423007
eigenvalues EBANDS = -2494.54489834
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.10290779 eV
energy without entropy = -399.08867771 energy(sigma->0) = -399.09816443
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12224
total energy-change (2. order) :-0.3992855E+01 (-0.1223620E+00)
number of electron 674.0000010 magnetization 26.9806641
augmentation part 200.1339134 magnetization 17.1604054
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.552315 electrons x Angstroem
Tr[quadrupol] -14367.966086
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008924 eV
added-field ion interaction 31.020741 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45177E+00 rms(broyden)= 0.45176E+00
rms(prec ) = 0.46457E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9447
4.8131 2.3286 1.4786 1.4786 0.7388 0.7388 0.6230 0.6230 0.5646 0.1131
0.3462 0.3051 0.3051 0.2511 0.2084 0.1986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1384.66413186
Ewald energy TEWEN = 353439.80047149
-Hartree energ DENC = -403457.88055967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.28657633
PAW double counting = 61252.70426924 -59628.99162074
entropy T*S EENTRO = -0.01307029
eigenvalues EBANDS = -2459.61659423
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.09576270 eV
energy without entropy = -403.08269242 energy(sigma->0) = -403.09140594
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13286
total energy-change (2. order) :-0.5281780E+01 (-0.2463952E+00)
number of electron 674.0000010 magnetization 23.6912973
augmentation part 199.9088317 magnetization 16.7368442
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.253632 electrons x Angstroem
Tr[quadrupol] -14370.324397
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001882 eV
added-field ion interaction 11.974979 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52069E+00 rms(broyden)= 0.52066E+00
rms(prec ) = 0.56474E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9505
5.4226 2.3810 1.5094 1.5094 0.7673 0.7673 0.6238 0.6238 0.5518 0.1131
0.3832 0.3040 0.3040 0.2465 0.2465 0.2070 0.1978
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.62541170
Ewald energy TEWEN = 353439.80047149
-Hartree energ DENC = -403498.06639982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.96991020
PAW double counting = 61140.84082686 -59516.45925314
entropy T*S EENTRO = -0.02689034
eigenvalues EBANDS = -2402.01225283
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.37754255 eV
energy without entropy = -408.35065222 energy(sigma->0) = -408.36857911
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11615
total energy-change (2. order) :-0.1205708E+01 (-0.4929051E-01)
number of electron 674.0000010 magnetization 23.1817771
augmentation part 199.8686404 magnetization 17.7108572
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.066955 electrons x Angstroem
Tr[quadrupol] -14371.679373
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000131 eV
added-field ion interaction 1.962602 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52850E+00 rms(broyden)= 0.52849E+00
rms(prec ) = 0.58523E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8992
5.4092 2.3790 1.5080 1.5080 0.7681 0.7681 0.6236 0.6236 0.5532 0.1131
0.3856 0.3038 0.3038 0.2493 0.2493 0.2073 0.1979 0.0340
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.61478549
Ewald energy TEWEN = 353439.80047149
-Hartree energ DENC = -403516.24797769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.03167355
PAW double counting = 61086.74428716 -59462.23725744
entropy T*S EENTRO = -0.02843401
eigenvalues EBANDS = -2374.21143278
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.58325092 eV
energy without entropy = -409.55481691 energy(sigma->0) = -409.57377292
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10564
total energy-change (2. order) : 0.6392260E-01 (-0.3458085E-02)
number of electron 674.0000010 magnetization 23.8766064
augmentation part 199.8667339 magnetization 18.6632363
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.033606 electrons x Angstroem
Tr[quadrupol] -14371.879970
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000033 eV
added-field ion interaction 0.684266 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51599E+00 rms(broyden)= 0.51599E+00
rms(prec ) = 0.57073E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8955
5.3768 2.3605 1.4956 1.4956 0.6312 0.7924 0.7924 0.6218 0.6218 0.5520
0.4348 0.1131 0.3060 0.2949 0.2949 0.2560 0.2075 0.1982 0.1688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.33654716
Ewald energy TEWEN = 353439.80047149
-Hartree energ DENC = -403519.27713660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.12171272
PAW double counting = 61079.59015913 -59455.09777639
entropy T*S EENTRO = -0.02811415
eigenvalues EBANDS = -2369.91582500
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.51932831 eV
energy without entropy = -409.49121417 energy(sigma->0) = -409.50995693
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10169
total energy-change (2. order) : 0.2601221E+00 (-0.1382946E-02)
number of electron 674.0000010 magnetization 26.1085058
augmentation part 199.8763562 magnetization 20.4806395
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.048683 electrons x Angstroem
Tr[quadrupol] -14371.439798
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000069 eV
added-field ion interaction 0.700753 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52154E+00 rms(broyden)= 0.52154E+00
rms(prec ) = 0.59225E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9396
5.5552 2.3174 1.7825 1.4694 1.4694 0.8455 0.8455 0.6202 0.6202 0.5320
0.4638 0.1131 0.4001 0.3140 0.3140 0.2985 0.2522 0.2082 0.1983 0.1726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.35299854
Ewald energy TEWEN = 353439.80047149
-Hartree energ DENC = -403514.71804648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.37041334
PAW double counting = 61090.60936448 -59466.12335453
entropy T*S EENTRO = -0.02800623
eigenvalues EBANDS = -2374.47368012
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.25920620 eV
energy without entropy = -409.23119997 energy(sigma->0) = -409.24987079
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12079
total energy-change (2. order) : 0.5634853E+00 (-0.9178508E-02)
number of electron 674.0000010 magnetization 29.1330617
augmentation part 199.9120613 magnetization 22.0392480
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.114686 electrons x Angstroem
Tr[quadrupol] -14370.769244
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000385 eV
added-field ion interaction 3.361717 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44211E+00 rms(broyden)= 0.44211E+00
rms(prec ) = 0.49558E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0453
6.2391 3.4565 2.2191 1.4963 1.4963 0.9405 0.9405 0.6156 0.6156 0.5969
0.5969 0.5754 0.1131 0.3429 0.3062 0.3062 0.2668 0.2535 0.2081 0.1983
0.1683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.01364706
Ewald energy TEWEN = 353439.80047149
-Hartree energ DENC = -403506.94806252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.93972382
PAW double counting = 61123.32110869 -59498.88785720
entropy T*S EENTRO = -0.02493571
eigenvalues EBANDS = -2384.86044989
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.69572093 eV
energy without entropy = -408.67078522 energy(sigma->0) = -408.68740903
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14335
total energy-change (2. order) :-0.2906155E+00 (-0.2050429E-01)
number of electron 674.0000010 magnetization 32.7164113
augmentation part 199.9123704 magnetization 24.0169332
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.221462 electrons x Angstroem
Tr[quadrupol] -14370.918295
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001435 eV
added-field ion interaction 15.742206 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49706E+00 rms(broyden)= 0.49705E+00
rms(prec ) = 0.51115E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0903
6.1642 5.1224 2.2101 1.5215 1.5215 0.9747 0.9747 0.6164 0.6164 0.6395
0.6395 0.5587 0.1131 0.3617 0.3052 0.3052 0.2879 0.2541 0.2257 0.2081
0.1986 0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.39308554
Ewald energy TEWEN = 353439.80047149
-Hartree energ DENC = -403510.05090507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.95041038
PAW double counting = 61174.15466343 -59549.98850669
entropy T*S EENTRO = -0.00894246
eigenvalues EBANDS = -2394.18724637
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.98633643 eV
energy without entropy = -408.97739397 energy(sigma->0) = -408.98335561
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13097
total energy-change (2. order) : 0.5859918E+00 (-0.1206382E-01)
number of electron 674.0000010 magnetization 30.5989475
augmentation part 199.9097722 magnetization 20.7575505
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.308804 electrons x Angstroem
Tr[quadrupol] -14370.346275
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002790 eV
added-field ion interaction 29.321493 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57702E+00 rms(broyden)= 0.57701E+00
rms(prec ) = 0.58552E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0247
6.4964 4.1758 2.1804 1.5311 1.5311 0.9693 0.9693 0.6163 0.6163 0.6376
0.6376 0.5677 0.2013 0.1131 0.3626 0.3057 0.3057 0.2902 0.2537 0.2317
0.2081 0.1985 0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1382.97101792
Ewald energy TEWEN = 353439.80047149
-Hartree energ DENC = -403500.06047675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.72966067
PAW double counting = 61222.74596572 -59598.75457705
entropy T*S EENTRO = -0.00746246
eigenvalues EBANDS = -2417.77557748
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.40034462 eV
energy without entropy = -408.39288216 energy(sigma->0) = -408.39785713
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10874
total energy-change (2. order) :-0.6568854E+00 (-0.3375538E-02)
number of electron 674.0000010 magnetization 22.4611268
augmentation part 199.9059319 magnetization 13.1748988
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 0.288880 electrons x Angstroem
Tr[quadrupol] -14371.143146
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002441 eV
added-field ion interaction 30.015455 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53964E+00 rms(broyden)= 0.53963E+00
rms(prec ) = 0.55431E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0615
8.6406 1.8387 1.8387 2.0555 1.6578 1.6578 0.9745 0.9745 0.6185 0.6185
0.6451 0.6451 0.4800 0.4800 0.1131 0.3262 0.3069 0.3069 0.2625 0.2522
0.1984 0.2088 0.2088 0.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1383.66532807
Ewald energy TEWEN = 353439.80047149
-Hartree energ DENC = -403509.03988457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.00823617
PAW double counting = 61201.56033046 -59577.55097943
entropy T*S EENTRO = -0.00834726
eigenvalues EBANDS = -2409.44301829
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.05723005 eV
energy without entropy = -409.04888279 energy(sigma->0) = -409.05444763
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15263
total energy-change (2. order) :-0.1376129E+01 (-0.5547045E-01)
number of electron 674.0000010 magnetization 14.5402523
augmentation part 199.8779800 magnetization 8.6319564
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.005683 electrons x Angstroem
Tr[quadrupol] -14373.328729
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.302230 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55156E+00 rms(broyden)= 0.55154E+00
rms(prec ) = 0.56491E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1867
11.3464 2.2503 2.2503 2.0337 1.7788 1.7788 1.0040 1.0040 0.6193 0.6193
0.6726 0.6726 0.4821 0.4821 0.1131 0.3652 0.3138 0.3138 0.2960 0.2554
0.2511 0.2081 0.1983 0.1681 0.1907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.35008401
Ewald energy TEWEN = 353439.80047149
-Hartree energ DENC = -403539.13826857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.44632834
PAW double counting = 61142.36046378 -59518.66241474
entropy T*S EENTRO = -0.03047202
eigenvalues EBANDS = -2348.51018471
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.43335911 eV
energy without entropy = -410.40288709 energy(sigma->0) = -410.42320177
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14846
total energy-change (2. order) :-0.1019866E+01 (-0.3249536E-01)
number of electron 674.0000010 magnetization 5.3206019
augmentation part 199.8505097 magnetization 2.8830900
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.188959 electrons x Angstroem
Tr[quadrupol] -14375.804852
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001045 eV
added-field ion interaction -14.559322 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57612E+00 rms(broyden)= 0.57610E+00
rms(prec ) = 0.58832E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3148
15.1039 2.3620 2.3620 2.0377 1.8263 1.8263 1.0001 1.0001 0.6202 0.6202
0.6882 0.6882 0.5034 0.4557 0.4557 0.1131 0.3643 0.3047 0.3047 0.2856
0.2533 0.2464 0.2081 0.1984 0.1679 0.1892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.09194795
Ewald energy TEWEN = 353439.80047149
-Hartree energ DENC = -403564.92366096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.30176350
PAW double counting = 61091.89366531 -59468.51914221
entropy T*S EENTRO = -0.00110060
eigenvalues EBANDS = -2308.04780277
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.45322498 eV
energy without entropy = -411.45212438 energy(sigma->0) = -411.45285811
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14821
total energy-change (2. order) :-0.9008516E+00 (-0.3426955E-01)
number of electron 674.0000010 magnetization 4.5695928
augmentation part 199.8683812 magnetization 3.6536511
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.396304 electrons x Angstroem
Tr[quadrupol] -14378.291671
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004595 eV
added-field ion interaction -32.900172 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30971E+00 rms(broyden)= 0.30970E+00
rms(prec ) = 0.32518E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2747
15.2744 2.3543 2.3543 2.0426 1.8231 1.8231 0.9940 0.9940 0.6885 0.6885
0.6200 0.6200 0.4909 0.4317 0.4317 0.1131 0.3793 0.3017 0.3017 0.2905
0.2529 0.2454 0.2081 0.1986 0.1900 0.1677 0.1359
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.74754791
Ewald energy TEWEN = 353439.80047149
-Hartree energ DENC = -403590.74622330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.34115265
PAW double counting = 61027.74756138 -59404.54603533
entropy T*S EENTRO = 0.00851074
eigenvalues EBANDS = -2263.65769542
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.35407657 eV
energy without entropy = -412.36258731 energy(sigma->0) = -412.35691348
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10528
total energy-change (2. order) :-0.1161157E+00 (-0.1095302E-02)
number of electron 674.0000010 magnetization 5.2672754
augmentation part 199.8777783 magnetization 4.5135669
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.409607 electrons x Angstroem
Tr[quadrupol] -14378.364852
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004908 eV
added-field ion interaction -35.226600 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26840E+00 rms(broyden)= 0.26840E+00
rms(prec ) = 0.28020E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2599
15.1758 2.4168 2.4168 2.0016 1.8265 1.8265 0.9709 0.9709 0.6197 0.6197
0.6789 0.6789 0.5385 0.5385 0.5025 0.5025 0.1131 0.3645 0.3645 0.3047
0.3047 0.2809 0.2534 0.2440 0.2081 0.1984 0.1680 0.1882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.42080603
Ewald energy TEWEN = 353439.80047149
-Hartree energ DENC = -403590.30627270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.20003977
PAW double counting = 61022.69843019 -59399.52256376
entropy T*S EENTRO = 0.00490440
eigenvalues EBANDS = -2261.71664102
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.47019227 eV
energy without entropy = -412.47509668 energy(sigma->0) = -412.47182708
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10502
total energy-change (2. order) :-0.6689810E-01 (-0.9636266E-03)
number of electron 674.0000010 magnetization 6.0844943
augmentation part 199.8969902 magnetization 5.2619189
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.387402 electrons x Angstroem
Tr[quadrupol] -14377.904113
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004391 eV
added-field ion interaction -34.472828 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26237E+00 rms(broyden)= 0.26237E+00
rms(prec ) = 0.28017E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3163
16.6609 2.5305 2.5305 1.9734 1.9734 1.7345 1.1191 1.1191 0.8688 0.8688
0.6237 0.6237 0.5840 0.5840 0.5535 0.5535 0.4592 0.1131 0.3513 0.3062
0.3062 0.2834 0.2530 0.2463 0.2081 0.1984 0.1680 0.1918 0.1851
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.17509632
Ewald energy TEWEN = 353439.80047149
-Hartree energ DENC = -403580.95240169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.10348202
PAW double counting = 61039.19963366 -59416.17774069
entropy T*S EENTRO = 0.00746327
eigenvalues EBANDS = -2271.64372807
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.53709037 eV
energy without entropy = -412.54455364 energy(sigma->0) = -412.53957813
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12869
total energy-change (2. order) :-0.2271645E+00 (-0.4990363E-02)
number of electron 674.0000010 magnetization 3.1551607
augmentation part 199.9815048 magnetization 2.2864739
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.359019 electrons x Angstroem
Tr[quadrupol] -14376.887539
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003771 eV
added-field ion interaction -31.947218 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25680E+00 rms(broyden)= 0.25680E+00
rms(prec ) = 0.30177E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3892
19.5675 2.2793 2.2793 2.2215 2.2215 1.5932 1.2139 1.2139 0.9556 0.9556
0.6232 0.6232 0.6021 0.6021 0.5357 0.5357 0.5380 0.1131 0.3630 0.3063
0.3063 0.3114 0.2785 0.2529 0.2454 0.2081 0.1983 0.1884 0.1680 0.1740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.70132555
Ewald energy TEWEN = 353439.80047149
-Hartree energ DENC = -403548.68833884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.70525586
PAW double counting = 61094.45611089 -59472.13691346
entropy T*S EENTRO = 0.00966511
eigenvalues EBANDS = -2305.56246476
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.76425484 eV
energy without entropy = -412.77391995 energy(sigma->0) = -412.76747655
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11938
total energy-change (2. order) :-0.1349362E+00 (-0.3148675E-02)
number of electron 674.0000010 magnetization 1.9354278
augmentation part 200.0278361 magnetization 1.5389466
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.460768 electrons x Angstroem
Tr[quadrupol] -14378.254877
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006211 eV
added-field ion interaction -24.504222 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16384E+00 rms(broyden)= 0.16384E+00
rms(prec ) = 0.21131E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4318
21.2602 2.1850 2.1850 2.3146 2.3146 1.5922 1.3693 1.3693 1.0433 1.0433
0.6220 0.6220 0.6112 0.6112 0.5265 0.5265 0.5608 0.5436 0.1131 0.3522
0.3077 0.3077 0.2992 0.2741 0.2532 0.2439 0.2081 0.1983 0.1886 0.1680
0.1721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.14188118
Ewald energy TEWEN = 353439.80047149
-Hartree energ DENC = -403544.18237471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.42538882
PAW double counting = 61085.12332740 -59463.08344879
entropy T*S EENTRO = 0.00109316
eigenvalues EBANDS = -2317.07616287
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.89919101 eV
energy without entropy = -412.90028417 energy(sigma->0) = -412.89955540
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11747
total energy-change (2. order) :-0.2300315E+00 (-0.2186539E-02)
number of electron 674.0000010 magnetization 1.8396357
augmentation part 200.0608382 magnetization 1.6862263
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.399672 electrons x Angstroem
Tr[quadrupol] -14378.135480
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004673 eV
added-field ion interaction -26.024955 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15943E+00 rms(broyden)= 0.15942E+00
rms(prec ) = 0.18543E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4210
21.6593 2.4283 2.4283 2.1317 2.1317 1.5482 1.5482 1.4129 1.0321 1.0321
0.6190 0.6190 0.6726 0.6726 0.5742 0.5742 0.5147 0.5147 0.1131 0.3534
0.3062 0.3062 0.3006 0.2796 0.2673 0.2528 0.2444 0.2081 0.1983 0.1886
0.1680 0.1715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.62268648
Ewald energy TEWEN = 353439.80047149
-Hartree energ DENC = -403533.04492485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.08670153
PAW double counting = 61071.64676533 -59449.64229985
entropy T*S EENTRO = 0.00008827
eigenvalues EBANDS = -2326.54934422
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.12922250 eV
energy without entropy = -413.12931077 energy(sigma->0) = -413.12925193
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11075
total energy-change (2. order) :-0.1288698E+00 (-0.1286003E-02)
number of electron 674.0000010 magnetization 1.5639405
augmentation part 200.0938449 magnetization 1.4505440
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.323177 electrons x Angstroem
Tr[quadrupol] -14377.213098
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003055 eV
added-field ion interaction -22.972364 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10555E+00 rms(broyden)= 0.10555E+00
rms(prec ) = 0.13188E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4196
21.9950 2.6340 2.6340 2.0549 2.0549 1.6017 1.6017 1.3474 1.0658 1.0658
0.7290 0.7290 0.6162 0.6162 0.5282 0.5282 0.5458 0.5458 0.4752 0.1131
0.4164 0.3413 0.3091 0.3091 0.2885 0.2698 0.2532 0.2439 0.2081 0.1983
0.1886 0.1680 0.1717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.67689510
Ewald energy TEWEN = 353439.80047149
-Hartree energ DENC = -403508.80215562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.83383718
PAW double counting = 61086.99786976 -59465.20520100
entropy T*S EENTRO = -0.00081152
eigenvalues EBANDS = -2353.50963099
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.25809229 eV
energy without entropy = -413.25728077 energy(sigma->0) = -413.25782178
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11023
total energy-change (2. order) :-0.1609935E+00 (-0.9262160E-03)
number of electron 674.0000010 magnetization 1.3709984
augmentation part 200.1092366 magnetization 1.3091709
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.283498 electrons x Angstroem
Tr[quadrupol] -14376.378463
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002351 eV
added-field ion interaction -20.151884 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67338E-01 rms(broyden)= 0.67334E-01
rms(prec ) = 0.72650E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4142
22.3307 2.6947 2.6947 2.0387 2.0387 1.6521 1.6521 1.5000 1.0631 1.0631
0.7838 0.7838 0.6201 0.6201 0.6081 0.6081 0.5144 0.5144 0.4921 0.4315
0.1131 0.3542 0.3113 0.3113 0.3041 0.2872 0.2647 0.2533 0.2437 0.2081
0.1983 0.1886 0.1680 0.1717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.49807894
Ewald energy TEWEN = 353439.80047149
-Hartree energ DENC = -403486.89418280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.58649979
PAW double counting = 61094.94700418 -59473.24549658
entropy T*S EENTRO = -0.00157288
eigenvalues EBANDS = -2378.06052125
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.41908579 eV
energy without entropy = -413.41751290 energy(sigma->0) = -413.41856149
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11724
total energy-change (2. order) :-0.2514596E+00 (-0.1367341E-02)
number of electron 674.0000010 magnetization 1.2536362
augmentation part 200.1237515 magnetization 1.2195667
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.229121 electrons x Angstroem
Tr[quadrupol] -14375.278296
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001536 eV
added-field ion interaction -15.602988 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70810E-01 rms(broyden)= 0.70807E-01
rms(prec ) = 0.78121E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4015
22.5212 2.7075 2.7075 2.0328 2.0328 1.8580 1.6361 1.6361 1.0065 1.0065
0.8302 0.8302 0.6205 0.6205 0.6594 0.6594 0.4936 0.4936 0.5310 0.5310
0.1131 0.3743 0.3355 0.3093 0.3093 0.2915 0.2689 0.2532 0.2439 0.2081
0.1983 0.2062 0.1885 0.1680 0.1717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.04779075
Ewald energy TEWEN = 353439.80047149
-Hartree energ DENC = -403457.35093288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.24385225
PAW double counting = 61094.96942438 -59473.23003516
entropy T*S EENTRO = -0.00131664
eigenvalues EBANDS = -2412.10043294
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.67054543 eV
energy without entropy = -413.66922879 energy(sigma->0) = -413.67010655
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11149
total energy-change (2. order) :-0.7912581E-01 (-0.7262466E-03)
number of electron 674.0000010 magnetization 0.7276421
augmentation part 200.1296044 magnetization 0.7069992
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.191663 electrons x Angstroem
Tr[quadrupol] -14374.618817
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001075 eV
added-field ion interaction -12.480286 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56259E-01 rms(broyden)= 0.56257E-01
rms(prec ) = 0.59604E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4157
22.8193 2.9536 2.9536 2.4301 2.0441 2.0441 1.5503 1.5503 1.0143 1.0143
1.0529 0.7517 0.7517 0.6186 0.6186 0.6413 0.6413 0.5092 0.5092 0.5294
0.1131 0.4199 0.3517 0.3087 0.3087 0.3114 0.2849 0.2670 0.2531 0.2439
0.2081 0.1983 0.1886 0.1680 0.1717 0.1707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.17095377
Ewald energy TEWEN = 353439.80047149
-Hartree energ DENC = -403439.66490043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.11605074
PAW double counting = 61092.07946280 -59470.27409116
entropy T*S EENTRO = -0.00129744
eigenvalues EBANDS = -2432.92695431
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.74967124 eV
energy without entropy = -413.74837379 energy(sigma->0) = -413.74923876
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12298
total energy-change (2. order) :-0.1265363E+00 (-0.1800655E-02)
number of electron 674.0000010 magnetization 0.2116946
augmentation part 200.1438014 magnetization 0.2722257
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.119313 electrons x Angstroem
Tr[quadrupol] -14373.423713
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000416 eV
added-field ion interaction -7.057182 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55631E-01 rms(broyden)= 0.55628E-01
rms(prec ) = 0.63765E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4112
22.9976 2.9516 2.9093 2.9093 2.0576 2.0576 1.5369 1.5369 1.2457 1.0693
1.0693 0.7285 0.7285 0.6183 0.6183 0.6260 0.6260 0.5038 0.5038 0.5176
0.5176 0.1131 0.3709 0.3447 0.3093 0.3093 0.2983 0.2768 0.2635 0.2530
0.2439 0.2081 0.1983 0.1886 0.1717 0.1680 0.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.59471624
Ewald energy TEWEN = 353439.80047149
-Hartree energ DENC = -403407.82937554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.90156198
PAW double counting = 61091.88119133 -59470.04026860
entropy T*S EENTRO = -0.00093390
eigenvalues EBANDS = -2470.13420380
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.87620749 eV
energy without entropy = -413.87527359 energy(sigma->0) = -413.87589619
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11729
total energy-change (2. order) :-0.6950892E-01 (-0.9559854E-03)
number of electron 674.0000010 magnetization -0.1612702
augmentation part 200.1564299 magnetization -0.0260901
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.067756 electrons x Angstroem
Tr[quadrupol] -14372.478633
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000134 eV
added-field ion interaction -3.401204 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48053E-01 rms(broyden)= 0.48051E-01
rms(prec ) = 0.55735E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4288
23.0510 4.6444 2.5750 2.5750 2.0595 2.0595 1.6462 1.5345 1.5345 1.0437
1.0437 0.7698 0.7698 0.6187 0.6187 0.6684 0.6684 0.5797 0.5797 0.4995
0.4995 0.4392 0.1131 0.3578 0.3199 0.3079 0.3079 0.2868 0.2697 0.2441
0.2538 0.2513 0.2081 0.1983 0.1886 0.1680 0.1717 0.1669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.25097644
Ewald energy TEWEN = 353439.80047149
-Hartree energ DENC = -403383.86320925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.75926031
PAW double counting = 61097.32289030 -59475.53121366
entropy T*S EENTRO = -0.00063556
eigenvalues EBANDS = -2497.63488981
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.94571642 eV
energy without entropy = -413.94508086 energy(sigma->0) = -413.94550456
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12189
total energy-change (2. order) :-0.8618022E-01 (-0.1227038E-02)
number of electron 674.0000010 magnetization 0.0042817
augmentation part 200.1669764 magnetization 0.1626703
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.014354 electrons x Angstroem
Tr[quadrupol] -14371.201874
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000006 eV
added-field ion interaction -0.506396 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40891E-01 rms(broyden)= 0.40889E-01
rms(prec ) = 0.42177E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4529
22.9459 6.0398 2.6569 2.6569 2.0543 2.0543 1.9613 1.5395 1.5395 0.9468
0.9468 0.8370 0.8370 0.7646 0.7646 0.6184 0.6184 0.5708 0.5708 0.5029
0.5029 0.5391 0.1131 0.4023 0.3493 0.3085 0.3085 0.3138 0.2871 0.2683
0.2531 0.2438 0.2438 0.2081 0.1983 0.1886 0.1680 0.1717 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.14591247
Ewald energy TEWEN = 353439.80047149
-Hartree energ DENC = -403356.05548006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.59755831
PAW double counting = 61106.16776642 -59484.42537380
entropy T*S EENTRO = -0.00060186
eigenvalues EBANDS = -2528.21278292
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.03189663 eV
energy without entropy = -414.03129477 energy(sigma->0) = -414.03169601
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11933
total energy-change (2. order) :-0.6236159E-01 (-0.9389838E-03)
number of electron 674.0000010 magnetization 0.1401676
augmentation part 200.1695049 magnetization 0.2158209
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.018538 electrons x Angstroem
Tr[quadrupol] -14370.091596
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000010 eV
added-field ion interaction 0.543382 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27660E-01 rms(broyden)= 0.27659E-01
rms(prec ) = 0.30306E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4878
22.8562 7.9310 2.7373 2.7373 2.0522 2.0522 2.1133 1.5332 1.5332 1.0247
1.0247 1.0189 0.8405 0.7151 0.7151 0.6182 0.6182 0.5957 0.5957 0.5004
0.5004 0.5321 0.5321 0.1131 0.3616 0.3230 0.3230 0.3092 0.3092 0.2869
0.2680 0.2531 0.2431 0.2431 0.2081 0.1983 0.1886 0.1680 0.1717 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.19568661
Ewald energy TEWEN = 353439.80047149
-Hartree energ DENC = -403336.08908821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.50156124
PAW double counting = 61113.51633209 -59491.77698333
entropy T*S EENTRO = -0.00093229
eigenvalues EBANDS = -2549.19193914
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.09425822 eV
energy without entropy = -414.09332593 energy(sigma->0) = -414.09394746
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11077
total energy-change (2. order) :-0.5932069E-01 (-0.3077768E-03)
number of electron 674.0000010 magnetization 0.1027225
augmentation part 200.1675817 magnetization 0.1147883
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.033588 electrons x Angstroem
Tr[quadrupol] -14369.467583
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000033 eV
added-field ion interaction 0.884332 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25487E-01 rms(broyden)= 0.25486E-01
rms(prec ) = 0.29469E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4978
22.8404 9.1034 2.7715 2.7715 2.0497 2.0497 2.1250 1.4948 1.4948 1.0495
1.0495 1.0304 1.0304 0.7027 0.7027 0.6179 0.6179 0.6543 0.6078 0.6078
0.5020 0.5020 0.5329 0.1131 0.3699 0.3699 0.3405 0.3081 0.3081 0.2999
0.2853 0.2679 0.2531 0.2437 0.2422 0.2081 0.1983 0.1886 0.1717 0.1680
0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.53661410
Ewald energy TEWEN = 353439.80047149
-Hartree energ DENC = -403326.27290323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.43686359
PAW double counting = 61116.22857013 -59494.47809613
entropy T*S EENTRO = -0.00113585
eigenvalues EBANDS = -2559.35459633
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.15357891 eV
energy without entropy = -414.15244306 energy(sigma->0) = -414.15320030
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10582
total energy-change (2. order) :-0.5064188E-01 (-0.8052293E-04)
number of electron 674.0000010 magnetization 0.1036181
augmentation part 200.1667108 magnetization 0.1050362
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.036017 electrons x Angstroem
Tr[quadrupol] -14369.260393
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000038 eV
added-field ion interaction 0.948272 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24080E-01 rms(broyden)= 0.24080E-01
rms(prec ) = 0.27714E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5044
22.7134 9.9817 2.8416 2.8416 2.0497 2.0497 1.7878 1.7878 1.4110 1.4110
1.1570 1.0103 1.0103 0.7359 0.7359 0.6182 0.6182 0.7227 0.6264 0.6264
0.5029 0.5029 0.4970 0.4970 0.1131 0.3791 0.3504 0.3087 0.3087 0.3124
0.2888 0.2790 0.2673 0.2532 0.2081 0.2439 0.2414 0.1983 0.1886 0.1717
0.1680 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.60054890
Ewald energy TEWEN = 353439.80047149
-Hartree energ DENC = -403323.53355884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.39156877
PAW double counting = 61116.03788851 -59494.28529584
entropy T*S EENTRO = -0.00121369
eigenvalues EBANDS = -2562.16526340
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.20422079 eV
energy without entropy = -414.20300709 energy(sigma->0) = -414.20381622
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10343
total energy-change (2. order) :-0.2906954E-01 (-0.2985142E-04)
number of electron 674.0000010 magnetization 0.1005172
augmentation part 200.1645477 magnetization 0.0944224
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.029785 electrons x Angstroem
Tr[quadrupol] -14369.223232
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000026 eV
added-field ion interaction 0.784203 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19777E-01 rms(broyden)= 0.19777E-01
rms(prec ) = 0.22543E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5010
22.6043 10.4766 2.8963 2.8963 2.0512 2.0512 1.9265 1.9265 1.4270 1.4270
1.1865 1.0142 1.0142 0.7399 0.7399 0.7495 0.6183 0.6183 0.6474 0.6474
0.5018 0.5018 0.5152 0.5152 0.4502 0.1131 0.3639 0.3285 0.3090 0.3090
0.3163 0.2878 0.2703 0.2644 0.2531 0.2081 0.2439 0.2413 0.1983 0.1886
0.1717 0.1680 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.43649140
Ewald energy TEWEN = 353439.80047149
-Hartree energ DENC = -403324.26662324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.37726847
PAW double counting = 61114.49774673 -59492.73128947
entropy T*S EENTRO = -0.00119208
eigenvalues EBANDS = -2561.29679694
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.23329033 eV
energy without entropy = -414.23209825 energy(sigma->0) = -414.23289297
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10545
total energy-change (2. order) :-0.1930344E-01 (-0.2312964E-04)
number of electron 674.0000010 magnetization 0.0570304
augmentation part 200.1613601 magnetization 0.0482857
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.018665 electrons x Angstroem
Tr[quadrupol] -14369.251858
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000010 eV
added-field ion interaction 0.491414 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13892E-01 rms(broyden)= 0.13891E-01
rms(prec ) = 0.16084E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5048
22.5768 10.9672 2.9676 2.9676 2.0518 2.0518 1.9661 1.9661 1.4486 1.4486
1.4012 1.0171 1.0171 0.8083 0.8083 0.7298 0.7298 0.6182 0.6182 0.5823
0.5823 0.5719 0.5719 0.5015 0.5015 0.1131 0.3740 0.3537 0.3249 0.3086
0.3086 0.3041 0.2869 0.2678 0.2081 0.2532 0.2561 0.2440 0.2411 0.1983
0.1886 0.1680 0.1717 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.14371830
Ewald energy TEWEN = 353439.80047149
-Hartree energ DENC = -403326.39112551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.37542561
PAW double counting = 61112.71675561 -59490.93188062
entropy T*S EENTRO = -0.00112288
eigenvalues EBANDS = -2558.91546909
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.25259377 eV
energy without entropy = -414.25147088 energy(sigma->0) = -414.25221947
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10851
total energy-change (2. order) :-0.1890818E-01 (-0.2169020E-04)
number of electron 674.0000010 magnetization -0.0551067
augmentation part 200.1575176 magnetization -0.0577674
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.005342 electrons x Angstroem
Tr[quadrupol] -14369.295494
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.363761 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96369E-02 rms(broyden)= 0.96363E-02
rms(prec ) = 0.11480E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5184
23.1213 9.6743 2.6237 1.9555 1.9555 2.1687 2.1687 1.4920 1.4920 1.4882
1.1164 1.1164 0.6207 0.6207 0.7381 0.6998 0.6998 0.6009 0.6009 0.5622
0.4500 0.1030 0.3807 0.3694 0.3605 0.1666 0.1688 0.1721 0.1890 0.1984
0.2081 0.3180 0.3011 0.2878 0.2878 0.2679 0.2412 0.2441 0.2527 0.2521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.01607477
Ewald energy TEWEN = 353439.80047149
-Hartree energ DENC = -403329.29059027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.37359731
PAW double counting = 61111.46990149 -59489.67299960
entropy T*S EENTRO = -0.00106269
eigenvalues EBANDS = -2555.91752775
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.27150195 eV
energy without entropy = -414.27043926 energy(sigma->0) = -414.27114772
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11974
total energy-change (2. order) :-0.4361987E-02 (-0.4120093E-04)
number of electron 674.0000010 magnetization -0.0485547
augmentation part 200.1512650 magnetization -0.0298004
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.021144 electrons x Angstroem
Tr[quadrupol] -14369.534029
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000013 eV
added-field ion interaction -1.061391 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93928E-02 rms(broyden)= 0.93912E-02
rms(prec ) = 0.11680E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5173
23.1127 10.1433 2.7146 1.9570 1.9570 2.1675 2.1675 1.5291 1.5291 1.5233
1.3260 1.0180 1.0180 0.6211 0.6211 0.6575 0.6575 0.6363 0.6363 0.5831
0.5329 0.1023 0.4012 0.3682 0.3622 0.3397 0.1721 0.1666 0.1681 0.1894
0.1983 0.2081 0.3129 0.2877 0.2877 0.2814 0.2676 0.2531 0.2440 0.2412
0.2477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.59091017
Ewald energy TEWEN = 353439.80047149
-Hartree energ DENC = -403336.21345702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.39584784
PAW double counting = 61107.60884353 -59485.78485945
entropy T*S EENTRO = -0.00100330
eigenvalues EBANDS = -2547.62325051
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.27586393 eV
energy without entropy = -414.27486064 energy(sigma->0) = -414.27552950
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9565
total energy-change (2. order) :-0.1115405E-01 (-0.8421290E-05)
number of electron 674.0000010 magnetization -0.0281402
augmentation part 200.1485792 magnetization -0.0109566
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.029795 electrons x Angstroem
Tr[quadrupol] -14369.504469
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000026 eV
added-field ion interaction -2.384582 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85361E-02 rms(broyden)= 0.85358E-02
rms(prec ) = 0.11931E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5429
23.0908 11.1089 3.1824 2.4979 1.9335 1.9335 2.1158 1.4909 1.4909 1.5257
1.5257 1.0673 1.0673 0.8116 0.6385 0.6385 0.6552 0.6552 0.5954 0.5954
0.5486 0.5486 0.1028 0.3906 0.3662 0.3662 0.3352 0.1722 0.1666 0.1683
0.1896 0.1983 0.2081 0.3118 0.2878 0.2878 0.2792 0.2676 0.2530 0.2412
0.2441 0.2472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.26770707
Ewald energy TEWEN = 353439.80047149
-Hartree energ DENC = -403337.72349512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.39290490
PAW double counting = 61108.16481836 -59486.34094589
entropy T*S EENTRO = -0.00105715
eigenvalues EBANDS = -2544.79805497
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.28701799 eV
energy without entropy = -414.28596084 energy(sigma->0) = -414.28666561
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9248
total energy-change (2. order) :-0.5299629E-02 (-0.7533966E-05)
number of electron 674.0000010 magnetization -0.0348647
augmentation part 200.1472272 magnetization -0.0225887
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.036920 electrons x Angstroem
Tr[quadrupol] -14369.511105
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000040 eV
added-field ion interaction -3.395496 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46796E-02 rms(broyden)= 0.46793E-02
rms(prec ) = 0.65672E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5397
23.0955 11.6637 3.4625 1.9261 1.9261 2.4421 2.2381 1.5231 1.5231 1.5052
1.5052 0.9960 0.9960 1.0212 0.6431 0.6431 0.6593 0.6593 0.6028 0.6028
0.5597 0.5597 0.0966 0.3923 0.3923 0.3656 0.3656 0.1666 0.1684 0.1721
0.1897 0.1984 0.2081 0.3224 0.3108 0.2871 0.2871 0.2749 0.2678 0.2530
0.2414 0.2440 0.2470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.25677890
Ewald energy TEWEN = 353439.80047149
-Hartree energ DENC = -403339.13649009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.39302085
PAW double counting = 61108.24017728 -59486.41773594
entropy T*S EENTRO = -0.00105262
eigenvalues EBANDS = -2542.37812080
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.29231762 eV
energy without entropy = -414.29126500 energy(sigma->0) = -414.29196674
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7461
total energy-change (2. order) :-0.1728417E-02 (-0.2377950E-05)
number of electron 674.0000010 magnetization -0.0365142
augmentation part 200.1475307 magnetization -0.0244930
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.040549 electrons x Angstroem
Tr[quadrupol] -14369.521648
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000048 eV
added-field ion interaction -3.971194 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30235E-02 rms(broyden)= 0.30232E-02
rms(prec ) = 0.38087E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5282
23.1054 11.7739 3.6258 1.9316 1.9316 2.4505 2.2141 1.5770 1.5770 1.4828
1.4828 1.1445 0.9636 0.9636 0.6455 0.6455 0.6670 0.6670 0.6167 0.6167
0.6106 0.6106 0.5367 0.0975 0.3931 0.3649 0.3649 0.3541 0.1721 0.1666
0.1684 0.1896 0.1984 0.2081 0.3157 0.3034 0.2888 0.2888 0.2728 0.2671
0.2530 0.2411 0.2440 0.2469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.68107256
Ewald energy TEWEN = 353439.80047149
-Hartree energ DENC = -403339.82050588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.39253821
PAW double counting = 61107.82745814 -59486.00710997
entropy T*S EENTRO = -0.00104853
eigenvalues EBANDS = -2541.11755536
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.29404603 eV
energy without entropy = -414.29299750 energy(sigma->0) = -414.29369652
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6528
total energy-change (2. order) :-0.5431258E-03 (-0.1079306E-05)
number of electron 674.0000010 magnetization -0.0228685
augmentation part 200.1478854 magnetization -0.0114593
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.043291 electrons x Angstroem
Tr[quadrupol] -14369.538558
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000055 eV
added-field ion interaction -4.368902 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28551E-02 rms(broyden)= 0.28549E-02
rms(prec ) = 0.34230E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4395
17.6434 11.1406 3.6156 2.7154 1.8647 1.8647 1.8734 1.4991 1.4991 1.4504
1.0694 1.0694 0.8701 0.7642 0.5739 0.5739 0.6562 0.6562 0.5439 0.4939
0.0918 0.3909 0.3909 0.3589 0.1718 0.1670 0.1670 0.1889 0.1982 0.3260
0.3131 0.2922 0.2922 0.2805 0.2662 0.2662 0.2509 0.2464 0.2410 0.2438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.28335756
Ewald energy TEWEN = 353439.80047149
-Hartree energ DENC = -403340.46332489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.39288857
PAW double counting = 61107.42474109 -59485.60521267
entropy T*S EENTRO = -0.00104181
eigenvalues EBANDS = -2540.07710182
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.29458916 eV
energy without entropy = -414.29354735 energy(sigma->0) = -414.29424189
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6657
total energy-change (2. order) :-0.4510683E-03 (-0.1121418E-05)
number of electron 674.0000010 magnetization 0.0015680
augmentation part 200.1483394 magnetization 0.0093385
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.046778 electrons x Angstroem
Tr[quadrupol] -14369.575313
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000064 eV
added-field ion interaction -4.720802 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20416E-02 rms(broyden)= 0.20412E-02
rms(prec ) = 0.24356E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4308
17.4487 11.2656 3.7630 2.7188 1.8945 1.8945 2.1405 1.5057 1.5057 1.4893
1.0796 1.0796 0.9221 0.8412 0.7097 0.7097 0.5826 0.5826 0.5311 0.4778
0.0918 0.4202 0.3974 0.3688 0.3591 0.1670 0.1670 0.1718 0.1981 0.1891
0.3217 0.3056 0.2963 0.2963 0.2774 0.2669 0.2534 0.2491 0.2394 0.2420
0.2439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.93144902
Ewald energy TEWEN = 353439.80047149
-Hartree energ DENC = -403341.47261019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.39420314
PAW double counting = 61106.92758060 -59485.10840834
entropy T*S EENTRO = -0.00104490
eigenvalues EBANDS = -2538.71731437
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.29504023 eV
energy without entropy = -414.29399533 energy(sigma->0) = -414.29469193
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6448
total energy-change (2. order) :-0.2932860E-03 (-0.7302437E-06)
number of electron 674.0000010 magnetization 0.0045909
augmentation part 200.1481199 magnetization 0.0068029
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.048530 electrons x Angstroem
Tr[quadrupol] -14369.599796
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000069 eV
added-field ion interaction -4.752808 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13730E-02 rms(broyden)= 0.13726E-02
rms(prec ) = 0.17766E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4307
17.5743 11.3865 4.1342 2.7281 1.9012 1.9012 2.2152 1.5351 1.5351 1.4777
1.1599 1.1599 0.8546 0.8546 0.7595 0.7595 0.5843 0.5843 0.6052 0.5333
0.4812 0.0943 0.3913 0.3796 0.3595 0.1717 0.1674 0.1666 0.1882 0.1980
0.2195 0.3219 0.3102 0.2943 0.2943 0.2867 0.2678 0.2660 0.2526 0.2412
0.2438 0.2479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.89943760
Ewald energy TEWEN = 353439.80047149
-Hartree energ DENC = -403342.07991790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.39562088
PAW double counting = 61106.90407290 -59485.08414290
entropy T*S EENTRO = -0.00105447
eigenvalues EBANDS = -2538.08045443
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.29533351 eV
energy without entropy = -414.29427904 energy(sigma->0) = -414.29498202
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5764
total energy-change (2. order) :-0.2303977E-03 (-0.2816312E-06)
number of electron 674.0000010 magnetization 0.0012693
augmentation part 200.1477308 magnetization 0.0020295
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.050026 electrons x Angstroem
Tr[quadrupol] -14369.626071
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000073 eV
added-field ion interaction -4.750104 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12142E-02 rms(broyden)= 0.12138E-02
rms(prec ) = 0.16584E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4388
17.6800 11.5273 4.3216 2.5781 2.5169 1.9113 1.9113 1.6147 1.6147 1.2754
1.2754 1.1681 1.1681 0.9199 0.7492 0.7492 0.6748 0.6748 0.5905 0.5905
0.5366 0.4768 0.0942 0.3992 0.3755 0.3588 0.1675 0.1667 0.1717 0.1976
0.1889 0.2073 0.3235 0.3086 0.2926 0.2926 0.2820 0.2675 0.2646 0.2519
0.2481 0.2412 0.2440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.90213777
Ewald energy TEWEN = 353439.80047149
-Hartree energ DENC = -403342.61872600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.39675641
PAW double counting = 61106.79377823 -59484.97256490
entropy T*S EENTRO = -0.00106273
eigenvalues EBANDS = -2537.54698749
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.29556391 eV
energy without entropy = -414.29450118 energy(sigma->0) = -414.29520967
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6487
total energy-change (2. order) :-0.4042003E-03 (-0.4572155E-06)
number of electron 674.0000010 magnetization -0.0038874
augmentation part 200.1476134 magnetization -0.0036066
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.052117 electrons x Angstroem
Tr[quadrupol] -14369.670166
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000079 eV
added-field ion interaction -4.637569 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72022E-03 rms(broyden)= 0.71945E-03
rms(prec ) = 0.95589E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4351
17.6804 11.6240 4.4798 2.5829 2.5829 1.9196 1.9196 1.7662 1.6587 1.4435
1.4435 1.1441 1.1441 0.8923 0.7624 0.7624 0.5908 0.5908 0.6664 0.6664
0.5360 0.5077 0.0944 0.4576 0.3938 0.3615 0.3615 0.1717 0.1669 0.1674
0.1884 0.1980 0.2082 0.3229 0.3090 0.2865 0.2865 0.2876 0.2679 0.2648
0.2523 0.2412 0.2481 0.2440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.01466600
Ewald energy TEWEN = 353439.80047149
-Hartree energ DENC = -403343.36683014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.39789244
PAW double counting = 61106.56261576 -59484.74090183
entropy T*S EENTRO = -0.00106144
eigenvalues EBANDS = -2536.91345370
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.29596811 eV
energy without entropy = -414.29490667 energy(sigma->0) = -414.29561430
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4836
total energy-change (2. order) :-0.2039337E-03 (-0.2318768E-06)
number of electron 674.0000010 magnetization -0.0029117
augmentation part 200.1476599 magnetization -0.0018565
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.053243 electrons x Angstroem
Tr[quadrupol] -14369.694213
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000083 eV
added-field ion interaction -4.578940 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53959E-03 rms(broyden)= 0.53857E-03
rms(prec ) = 0.59968E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3569
14.0475 9.5717 4.4419 2.5558 2.5558 1.9676 1.9676 1.5806 1.5806 1.4399
1.2044 0.7729 0.7729 0.6334 0.6334 0.7244 0.7244 0.6284 0.6284 0.6054
0.0896 0.3971 0.3845 0.1673 0.1673 0.1714 0.1883 0.3584 0.3420 0.2096
0.3213 0.2999 0.2999 0.3048 0.2682 0.2801 0.2574 0.2413 0.2436 0.2476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.07329148
Ewald energy TEWEN = 353439.80047149
-Hartree energ DENC = -403343.75021015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.39829906
PAW double counting = 61106.49134184 -59484.67027176
entropy T*S EENTRO = -0.00105736
eigenvalues EBANDS = -2536.58866995
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.29617205 eV
energy without entropy = -414.29511468 energy(sigma->0) = -414.29581959
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5786
total energy-change (2. order) :-0.1260338E-03 (-0.3063617E-06)
number of electron 674.0000010 magnetization -0.0022078
augmentation part 200.1478029 magnetization -0.0011702
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.051244 electrons x Angstroem
Tr[quadrupol] -14369.837634
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000077 eV
added-field ion interaction -1.807877 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22301E-02 rms(broyden)= 0.22298E-02
rms(prec ) = 0.32759E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3489
14.0635 9.7950 4.4615 2.5425 2.5425 2.0675 2.0675 1.5646 1.5646 1.5769
1.1845 0.8406 0.7832 0.7832 0.7529 0.6323 0.6323 0.6251 0.5690 0.5690
0.0320 0.5289 0.3953 0.3723 0.3613 0.1672 0.1672 0.1714 0.1876 0.3337
0.3216 0.2985 0.2985 0.3045 0.2099 0.2674 0.2569 0.2407 0.2437 0.2477
0.2798
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.84436109
Ewald energy TEWEN = 353439.80047149
-Hartree energ DENC = -403343.97895779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.39857989
PAW double counting = 61106.58950587 -59484.76958579
entropy T*S EENTRO = -0.00104697
eigenvalues EBANDS = -2539.13025918
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.29629808 eV
energy without entropy = -414.29525111 energy(sigma->0) = -414.29594909
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3240
total energy-change (2. order) :-0.3773748E-04 (-0.5328649E-07)
number of electron 674.0000010 magnetization -0.0015867
augmentation part 200.1477909 magnetization -0.0008507
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.050727 electrons x Angstroem
Tr[quadrupol] -14369.901407
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000075 eV
added-field ion interaction -0.578829 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20086E-02 rms(broyden)= 0.20083E-02
rms(prec ) = 0.29682E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3436
14.3271 10.0558 4.4627 2.5426 2.5426 2.1222 2.1222 1.5711 1.5711 1.5498
1.1756 0.9061 0.7907 0.7907 0.7687 0.6330 0.6330 0.5787 0.5787 0.6348
0.5844 0.0339 0.3885 0.3885 0.3691 0.3601 0.1673 0.1673 0.1714 0.1876
0.2080 0.3212 0.3054 0.3054 0.2861 0.2785 0.2662 0.2510 0.2394 0.2435
0.2455 0.3071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.07341086
Ewald energy TEWEN = 353439.80047149
-Hartree energ DENC = -403344.02823255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.39858499
PAW double counting = 61106.63870521 -59484.81911013
entropy T*S EENTRO = -0.00104949
eigenvalues EBANDS = -2540.30974951
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.29633582 eV
energy without entropy = -414.29528633 energy(sigma->0) = -414.29598599
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2351
total energy-change (2. order) :-0.1264602E-04 (-0.5380234E-08)
number of electron 674.0000010 magnetization -0.0026241
augmentation part 200.1477598 magnetization -0.0020174
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.050804 electrons x Angstroem
Tr[quadrupol] -14369.933273
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000076 eV
added-field ion interaction 0.026607 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13568E-02 rms(broyden)= 0.13564E-02
rms(prec ) = 0.20022E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3395
14.1671 9.8593 4.4891 2.8496 2.8496 2.2005 2.2005 1.5823 1.5823 1.5418
1.0731 1.0731 0.8173 0.8173 0.6329 0.6329 0.7366 0.7366 0.6399 0.6015
0.5519 0.5519 0.0393 0.4017 0.3765 0.3650 0.3586 0.1672 0.1672 0.1713
0.1878 0.1958 0.2088 0.3203 0.3027 0.3027 0.3080 0.2797 0.2681 0.2581
0.2489 0.2421 0.2438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.67884623
Ewald energy TEWEN = 353439.80047149
-Hartree energ DENC = -403344.05166515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.39866090
PAW double counting = 61106.65628990 -59484.83671499
entropy T*S EENTRO = -0.00105289
eigenvalues EBANDS = -2540.89181726
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.29634846 eV
energy without entropy = -414.29529557 energy(sigma->0) = -414.29599750
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5143
total energy-change (2. order) :-0.4109004E-04 (-0.1845404E-06)
number of electron 674.0000010 magnetization -0.0011165
augmentation part 200.1477339 magnetization -0.0003603
DIPCOR: dipole corrections for dipol
direction 3 min pos 242,
dipolmoment 0.000000 0.000000 -0.052266 electrons x Angstroem
Tr[quadrupol] -14369.950081
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000080 eV
added-field ion interaction 0.183316 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68952E-03 rms(broyden)= 0.68850E-03
rms(prec ) = 0.97656E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3430
14.1930 9.8988 4.8168 3.4026 2.6868 2.2174 2.2174 1.5849 1.5849 1.5446
1.1619 1.1619 0.8909 0.8909 0.6269 0.6269 0.7143 0.7143 0.0311 0.6129
0.6129 0.5796 0.5796 0.4204 0.3880 0.1773 0.1667 0.1674 0.1720 0.3733
0.3621 0.1877 0.2094 0.3430 0.3187 0.3036 0.3036 0.3053 0.2419 0.2437
0.2488 0.2581 0.2681 0.2797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.83555062
Ewald energy TEWEN = 353439.80047149
-Hartree energ DENC = -403344.20546690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.39876190
PAW double counting = 61106.63645914 -59484.81705497
entropy T*S EENTRO = -0.00105918
eigenvalues EBANDS = -2540.89468497
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.29638955 eV
energy without entropy = -414.29533037 energy(sigma->0) = -414.29603649
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4162
total energy-change (2. order) :-0.5780152E-04 (-0.8955928E-07)
number of electron 674.0000010 magnetization -0.0018918
augmentation part 200.1477146 magnetization -0.0015490
DIPCOR: dipole corrections for dipol
direction 3 min pos 242,
dipolmoment 0.000000 0.000000 -0.053461 electrons x Angstroem
Tr[quadrupol] -14369.960965
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000084 eV
added-field ion interaction 0.187507 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13085E-02 rms(broyden)= 0.13081E-02
rms(prec ) = 0.19416E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2677
12.3889 8.4033 4.9877 2.8582 2.1037 1.7275 1.5343 1.5343 1.2947 0.9699
0.9699 0.9995 0.8955 0.8955 0.6018 0.6018 0.7298 0.6510 0.6510 0.0244
0.5339 0.4926 0.4025 0.3807 0.3635 0.1667 0.1713 0.1845 0.1882 0.2146
0.3238 0.3081 0.3004 0.3004 0.2831 0.2725 0.2383 0.2493 0.2493 0.2606
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.83973784
Ewald energy TEWEN = 353439.80047149
-Hartree energ DENC = -403344.39869037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.39900741
PAW double counting = 61106.64734206 -59484.82821038
entropy T*S EENTRO = -0.00106150
eigenvalues EBANDS = -2540.70567722
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.29644736 eV
energy without entropy = -414.29538586 energy(sigma->0) = -414.29609352
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3056
total energy-change (2. order) :-0.2621893E-04 (-0.3168161E-07)
number of electron 674.0000010 magnetization -0.0002252
augmentation part 200.1477006 magnetization 0.0003067
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.054565 electrons x Angstroem
Tr[quadrupol] -14369.866547
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000087 eV
added-field ion interaction -1.762233 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15388E-02 rms(broyden)= 0.15384E-02
rms(prec ) = 0.22818E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2509
12.3781 8.2961 5.0150 2.8559 2.0593 1.8504 1.4359 1.4359 1.3961 0.9182
0.9182 1.0180 0.9284 0.9284 0.7082 0.7082 0.7456 0.6681 0.6681 0.0227
0.5320 0.5320 0.4662 0.3906 0.3757 0.3597 0.1667 0.1713 0.1847 0.1883
0.2142 0.3239 0.3074 0.2361 0.2496 0.2496 0.2606 0.2911 0.2717 0.2764
0.2846
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.88999488
Ewald energy TEWEN = 353439.80047149
-Hartree energ DENC = -403344.47822259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.39912524
PAW double counting = 61106.62653793 -59484.80732667
entropy T*S EENTRO = -0.00106205
eigenvalues EBANDS = -2538.67662510
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.29647357 eV
energy without entropy = -414.29541152 energy(sigma->0) = -414.29611956
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2424
total energy-change (2. order) :-0.9822943E-05 (-0.7875601E-08)
number of electron 674.0000010 magnetization -0.0002252
augmentation part 200.1477006 magnetization 0.0003067
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.055065 electrons x Angstroem
Tr[quadrupol] -14369.819227
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000089 eV
added-field ion interaction -2.764152 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.88807444
Ewald energy TEWEN = 353439.80047149
-Hartree energ DENC = -403344.51768073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.39921442
PAW double counting = 61106.63851809 -59484.81928088
entropy T*S EENTRO = -0.00106184
eigenvalues EBANDS = -2537.63537170
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.29648340 eV
energy without entropy = -414.29542156 energy(sigma->0) = -414.29612945
--------------------------------------------------------------------------------------------------------
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 -73.8955 2 -73.8837 3 -73.8905 4 -73.8999 5 -73.8943
6 -73.8975 7 -73.8944 8 -73.8963 9 -73.9041 10 -73.8851
11 -73.8947 12 -73.8827 13 -73.8999 14 -73.8941 15 -73.8999
16 -73.8897 17 -74.4084 18 -74.4218 19 -74.4015 20 -74.4092
21 -74.4053 22 -74.4169 23 -74.4008 24 -74.4258 25 -74.4106
26 -74.4077 27 -74.4129 28 -74.4062 29 -74.4217 30 -74.4153
31 -74.4152 32 -74.4181 33 -74.4244 34 -74.4055 35 -74.4363
36 -74.4118 37 -74.4065 38 -74.3986 39 -74.4103 40 -74.4112
41 -74.4103 42 -74.4084 43 -74.4167 44 -74.4084 45 -74.3961
46 -74.4121 47 -74.4389 48 -74.4011 49 -73.9014 50 -73.8834
51 -73.9297 52 -73.9003 53 -73.9652 54 -73.8665 55 -73.9096
56 -73.9001 57 -73.8971 58 -73.8946 59 -73.8943 60 -73.9102
61 -73.9046 62 -73.9658 63 -73.8748 64 -73.8950 65 -38.5831
66 -38.3313 67 -39.2163 68 -39.8835 69 -75.1536 70 -76.1512
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spin component 1
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
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total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.73555
E6 (eV) : -19.9586
E8 (eV) : -17.7769
% E8 : 47.11
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65231 1353.65231 1353.65231
Ewald 389003.85460388303.65766************ -451.14751 -175.90239 15.88195
Hartree399244.39449398711.51436************ -286.30805 -169.51556 43.16710
E(xc) -2989.51754 -2990.06666 -3007.83021 -0.66751 -0.15585 -0.13328
Local ************************806315.45757 716.11897 349.53796 -65.40582
n-local 308.56858 305.12343 243.75130 -0.13901 2.53631 0.87137
augment 3335.79779 3337.91166 3449.53738 0.68696 -1.18605 -0.28927
Kinetic 9855.51198 9867.91429 10142.07056 21.58645 -5.86331 5.74136
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.67701 -39.60712 -26.35362 0.00610 -0.02281 0.06228
-------------------------------------------------------------------------------------
Total -71.02910 -64.90413 -8.33706 0.13640 -0.57169 -0.10432
in kB -36.79713 -33.62404 -4.31907 0.07066 -0.29617 -0.05404
external pressure = -24.91 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
11.086898910 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000
5.543449090 9.601536320 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412180 0.000000000 0.000000000 0.034420550
length of vectors
11.086898910 11.086898913 29.052412180 0.104149999 0.104149999 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.513E+02 -.272E+02 -.257E+04 -.517E+02 0.274E+02 0.256E+04 0.401E+00 -.236E+00 0.125E+01 -.177E-02 -.336E-03 -.339E-01
0.835E+01 0.642E+01 -.264E+04 -.837E+01 -.640E+01 0.264E+04 0.201E-01 -.216E-01 0.971E+00 -.233E-03 -.125E-02 -.320E-01
0.106E+02 0.168E+02 -.264E+04 -.107E+02 -.169E+02 0.264E+04 0.520E-01 0.117E+00 0.966E+00 -.514E-03 0.356E-03 -.313E-01
-.192E+01 0.119E+02 -.261E+04 0.181E+01 -.119E+02 0.261E+04 0.999E-01 0.185E-01 0.988E+00 -.131E-02 0.111E-02 -.323E-01
-.262E+02 0.185E+02 -.263E+04 0.262E+02 -.185E+02 0.263E+04 -.759E-03 0.516E-01 0.931E+00 -.162E-03 0.152E-02 -.313E-01
-.725E+02 0.222E+02 -.252E+04 0.726E+02 -.224E+02 0.252E+04 -.280E+00 0.178E+00 0.680E+00 0.104E-03 0.154E-02 -.334E-01
-.135E+02 -.236E+02 -.263E+04 0.136E+02 0.236E+02 0.263E+04 -.437E-01 -.549E-01 0.982E+00 -.493E-04 -.184E-02 -.322E-01
-.419E+02 -.771E+02 -.246E+04 0.421E+02 0.770E+02 0.246E+04 -.316E+00 -.773E-01 0.500E+00 0.136E-02 -.112E-02 -.355E-01
-.660E+01 -.512E+02 -.262E+04 0.666E+01 0.514E+02 0.262E+04 -.564E-01 -.175E+00 0.987E+00 0.997E-03 -.589E-03 -.317E-01
-.358E+02 -.286E+02 -.261E+04 0.359E+02 0.287E+02 0.261E+04 -.473E-01 -.521E-01 0.998E+00 -.649E-03 -.109E-02 -.328E-01
-.130E+02 0.346E+02 -.243E+03 0.129E+02 -.342E+02 0.244E+03 0.344E+00 -.585E-01 0.225E+01 0.123E-03 -.113E-03 0.247E-02
-.345E+02 -.230E+02 -.248E+03 0.363E+02 0.239E+02 0.246E+03 -.149E+01 -.657E+00 0.440E+01 0.194E-03 -.140E-04 0.182E-02
-.294E+02 0.369E+02 -.311E+03 0.357E+02 -.402E+02 0.315E+03 -.634E+01 0.373E+01 -.289E+01 0.247E-03 -.215E-03 0.278E-02
0.216E+02 -.914E+02 -.331E+03 -.218E+02 0.988E+02 0.334E+03 0.289E+00 -.762E+01 -.284E+01 -.125E-03 0.487E-03 0.295E-02
-.675E+02 -.167E+03 -.167E+04 0.508E+02 0.171E+03 0.168E+04 0.162E+02 -.277E+01 -.124E+02 0.851E-03 0.188E-03 0.150E-01
0.167E+03 -.576E+01 -.181E+04 -.196E+03 -.145E+02 0.179E+04 0.294E+02 0.204E+02 0.221E+02 -.739E-03 -.223E-03 0.164E-01
-.222E+03 0.246E+03 -.163E+04 0.251E+03 -.273E+03 0.162E+04 -.301E+02 0.238E+02 0.199E+01 0.109E-02 -.890E-03 0.170E-01
0.251E+03 -.465E+01 -.166E+04 -.291E+03 0.114E+02 0.166E+04 0.427E+02 -.856E+01 0.433E+00 -.910E-03 -.520E-04 0.189E-01
-.113E+03 -.488E+02 -.177E+04 0.116E+03 0.555E+02 0.178E+04 -.545E+01 -.380E+01 -.159E+02 0.812E-03 -.198E-03 0.189E-01
-----------------------------------------------------------------------------------------------
-.455E+02 -.249E+02 0.587E+01 -.426E-13 0.469E-12 -.705E-11 0.455E+02 0.249E+02 -.170E+01 0.146E-02 -.111E-02 -.419E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00097 6.36636 0.02069 0.003453 -0.003660 -0.003474
9.61774 8.76692 0.01575 0.006356 -0.001478 0.005270
8.23210 6.36723 0.02268 -0.001703 -0.003506 -0.020302
6.84408 8.76715 0.02867 -0.000393 -0.001711 -0.008244
12.38558 3.96477 0.02170 0.006269 -0.002730 -0.005300
11.00308 1.56234 0.03103 0.000829 0.000440 -0.000529
9.61749 3.96486 0.02484 -0.001603 -0.003028 -0.013104
2.68818 1.56455 0.02038 -0.002234 0.006293 -0.000691
15.15921 8.76665 0.03268 0.003453 -0.001868 -0.000424
13.77103 6.36788 0.01760 0.004159 -0.002389 -0.004481
12.38629 8.76616 0.02268 0.002643 -0.000151 0.007814
5.45831 6.36712 0.01867 0.001915 -0.006346 -0.012391
8.23033 1.56235 0.02733 0.000860 0.002187 -0.002001
6.84663 3.96359 0.02196 -0.003225 0.000639 -0.005076
5.45926 1.56315 0.02590 0.003144 -0.000251 -0.005399
4.07244 3.96394 0.01756 0.004088 0.000564 -0.015435
12.38677 7.16132 2.31805 0.000949 -0.003010 -0.001682
11.00288 4.75736 2.31955 -0.004704 0.001187 -0.007713
9.61808 7.16408 2.31545 -0.005927 0.005130 -0.002923
13.77190 4.75976 2.30660 0.012183 0.003812 0.009349
11.00297 9.56058 2.32331 -0.006133 -0.001613 0.006953
4.07631 2.36072 2.31944 -0.005782 -0.004776 -0.019414
8.23447 9.56511 2.31548 -0.000394 0.002146 -0.004428
12.39142 2.35602 2.32145 0.005960 0.004038 0.002792
8.23193 4.75953 2.31422 -0.002142 0.009200 -0.008106
6.84249 7.16076 2.31571 0.004377 0.004445 0.000625
5.45828 4.75768 2.30724 -0.004784 0.010794 0.009254
15.15930 7.15909 2.31824 0.006615 -0.006142 0.003883
9.61871 2.35456 2.32258 0.000868 0.000742 -0.002438
13.77207 9.56018 2.32745 0.005608 0.000888 -0.002567
6.84538 2.35857 2.32268 -0.005851 -0.004368 -0.007807
16.54626 9.55423 2.33623 0.003474 -0.008485 0.003980
5.46171 3.15124 4.57537 -0.026503 -0.001074 -0.053305
4.06714 5.55111 4.55395 0.014444 0.005382 -0.006182
2.68024 3.15052 4.57101 0.022449 0.008099 0.004843
12.38278 5.54982 4.56982 0.000393 0.002098 -0.016184
6.84538 0.75502 4.58800 0.005899 0.006140 -0.016438
11.00107 7.95589 4.58264 0.001650 0.000701 -0.018821
4.07209 0.75808 4.58289 -0.001490 -0.004335 -0.019267
13.77323 7.96179 4.57795 -0.002999 -0.011131 -0.005862
9.62142 5.55229 4.56843 -0.008730 -0.000092 -0.017741
8.24163 3.14917 4.57143 -0.014782 0.014218 0.006853
6.84448 5.55538 4.55716 -0.003649 -0.013234 0.017636
11.00502 3.14335 4.58104 -0.020576 0.025965 -0.006278
8.22964 7.97127 4.56452 0.005157 -0.023446 -0.004505
1.29879 0.75365 4.58852 0.001196 -0.006625 -0.021155
5.45850 7.94922 4.59515 -0.000505 -0.019356 -0.002317
9.61868 0.75050 4.59264 -0.008329 0.003771 -0.014487
6.84698 3.93425 6.84112 0.039595 0.006782 0.087724
5.45309 1.54002 6.88612 0.018848 0.030277 -0.018931
4.04641 3.93573 6.83804 0.051186 -0.001721 0.002542
8.23037 1.54387 6.88918 -0.004582 0.035648 0.036720
5.45418 6.34621 6.85403 -0.026615 -0.054483 0.069898
15.15243 8.75227 6.89417 0.001176 0.001362 -0.009043
13.75290 6.35675 6.84102 -0.007472 0.003870 0.004799
12.38356 8.75294 6.88779 -0.002908 0.005644 -0.012925
2.67779 1.54353 6.88586 0.004303 -0.004604 -0.015437
12.37758 3.94783 6.87887 -0.008093 0.001943 -0.017796
10.99833 1.54636 6.89575 -0.007938 0.009391 -0.026208
9.62654 3.94682 6.87527 -0.110222 -0.011437 0.129573
9.61593 8.75655 6.88306 -0.005553 -0.008775 -0.029261
8.24592 6.37190 6.82432 -0.063061 -0.164711 0.272165
6.84560 8.75637 6.88921 0.000950 -0.006476 -0.034613
11.00095 6.35377 6.88179 0.009862 -0.001465 -0.043655
8.35372 3.56912 9.46064 0.198299 0.356207 2.853932
8.14682 5.34901 8.71384 0.305423 0.251046 1.802261
5.53742 4.84404 9.58597 -0.005423 0.445441 0.205657
4.72258 6.20261 9.56820 0.100062 -0.281322 0.115227
7.76169 5.17862 9.70803 -0.512360 0.917391 -2.486328
4.73415 5.28907 9.21508 -0.086696 0.164456 -0.244946
8.65241 3.40509 10.71882 -0.098429 -2.777349 -1.877460
6.26838 4.60696 11.37616 2.639629 -1.817786 0.969571
7.77949 4.40579 11.46106 -2.425932 2.916604 -1.456244
-----------------------------------------------------------------------------------
total drift: -0.000325 0.000205 -0.012149
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -452.0320328604 eV
energy without entropy= -452.0309710237 energy(sigma->0) = -452.03167891
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.791
2 0.375 0.213 7.202 7.790
3 0.375 0.214 7.202 7.791
4 0.375 0.214 7.201 7.791
5 0.375 0.214 7.202 7.791
6 0.376 0.214 7.202 7.792
7 0.375 0.214 7.202 7.791
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 7.790
11 0.375 0.214 7.201 7.791
12 0.375 0.213 7.203 7.791
13 0.375 0.214 7.202 7.791
14 0.375 0.214 7.202 7.791
15 0.375 0.214 7.201 7.791
16 0.375 0.213 7.202 7.791
17 0.365 0.273 7.197 7.835
18 0.366 0.273 7.196 7.835
19 0.365 0.272 7.198 7.835
20 0.365 0.274 7.198 7.837
21 0.365 0.272 7.197 7.835
22 0.366 0.273 7.197 7.836
23 0.365 0.273 7.198 7.836
24 0.366 0.274 7.196 7.835
25 0.366 0.273 7.197 7.836
26 0.365 0.273 7.198 7.836
27 0.366 0.274 7.197 7.837
28 0.365 0.273 7.198 7.836
29 0.365 0.273 7.196 7.835
30 0.365 0.273 7.196 7.835
31 0.366 0.273 7.197 7.836
32 0.365 0.273 7.196 7.834
33 0.366 0.274 7.196 7.836
34 0.366 0.274 7.199 7.839
35 0.366 0.275 7.195 7.836
36 0.365 0.273 7.198 7.837
37 0.365 0.272 7.198 7.835
38 0.364 0.271 7.198 7.834
39 0.365 0.273 7.198 7.835
40 0.365 0.273 7.198 7.836
41 0.366 0.273 7.198 7.838
42 0.366 0.273 7.198 7.837
43 0.366 0.274 7.197 7.838
44 0.366 0.274 7.199 7.838
45 0.366 0.273 7.202 7.840
46 0.365 0.273 7.197 7.836
47 0.366 0.274 7.192 7.831
48 0.365 0.273 7.199 7.837
49 0.372 0.215 7.216 7.802
50 0.375 0.214 7.205 7.793
51 0.367 0.212 7.210 7.789
52 0.375 0.215 7.202 7.793
53 0.361 0.215 7.204 7.781
54 0.374 0.213 7.207 7.794
55 0.376 0.215 7.209 7.800
56 0.376 0.215 7.202 7.793
57 0.375 0.215 7.203 7.793
58 0.376 0.214 7.204 7.794
59 0.375 0.214 7.202 7.791
60 0.375 0.218 7.206 7.799
61 0.376 0.215 7.202 7.793
62 0.381 0.227 7.210 7.817
63 0.374 0.213 7.206 7.792
64 0.375 0.214 7.204 7.793
65 0.766 0.319 0.153 1.238
66 1.046 0.585 0.268 1.900
67 1.138 0.644 0.344 2.126
68 1.169 0.618 0.346 2.133
69 0.153 0.624 0.000 0.776
70 0.147 0.639 0.000 0.786
71 0.154 0.626 0.000 0.779
72 0.156 0.616 0.000 0.772
73 0.528 0.659 0.090 1.277
--------------------------------------------------
tot 28.94 20.94 462.04 511.91
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): 5616.827
User time (sec): 4531.603
System time (sec): 1085.224
Elapsed time (sec): 5627.969
Maximum memory used (kb): 203508.
Average memory used (kb): N/A
Minor page faults: 530406
Major page faults: 8
Voluntary context switches: 3461