iterations/neb1_max2_image04_iter6_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 16:09:37
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.661 0.663 0.001- 3 2.77 10 2.77 2 2.77 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 2.79 26 2.80
25 2.80
4 0.161 0.913 0.001- 6 2.77 8 2.77 12 2.77 9 2.77 3 2.77 2 2.77 23 2.79 26 2.79
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 2.79 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 22 2.77 27 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 51 2.78 35 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 48 2.77 39 2.77
31 2.78 52 2.80 50 2.80 56 2.80
38 0.578 0.829 0.158- 19 2.77 17 2.77 21 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 37 2.77 46 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 60 2.81 64 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 48 2.77 24 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 26 2.76 19 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 45 2.77 32 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 2.69 52 2.76 33 2.77 50 2.77 42 2.78 60 2.78 53 2.79 43 2.80
51 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 58 2.77 54 2.77 48 2.80 46 2.81
44 2.81
60 0.663 0.411 0.237- 58 2.75 66 2.76 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 2.17 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 0.371 0.325- 71 1.32 66 1.93
66 0.456 0.556 0.300- 69 1.05 65 1.93 62 2.17 49 2.69 60 2.76
67 0.247 0.505 0.330- 70 0.98 68 1.58
68 0.103 0.646 0.329- 70 0.97 67 1.58
69 0.431 0.540 0.334- 66 1.05
70 0.152 0.551 0.317- 68 0.97 67 0.98
71 0.601 0.357 0.369- 65 1.32
72 0.327 0.480 0.391-
73 0.472 0.457 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)
0.660714280 0.663056240 0.000713900
0.410942710 0.913074820 0.000543380
0.410929020 0.663148450 0.000788430
0.160760210 0.913097290 0.000994090
0.910661690 0.412931100 0.000748870
0.911076520 0.162715820 0.001069760
0.660989530 0.412941590 0.000860420
0.160986810 0.162942900 0.000699060
0.910781240 0.913046360 0.001130820
0.910485500 0.663216630 0.000608600
0.660695670 0.912996510 0.000781580
0.160748800 0.663138360 0.000649520
0.660984380 0.162718800 0.000942750
0.411137190 0.412808590 0.000760650
0.411001630 0.162799460 0.000891200
0.160891750 0.412844030 0.000605370
0.744312380 0.745849670 0.079789160
0.744680240 0.495472860 0.079843630
0.494447110 0.746133550 0.079702350
0.994301430 0.495722260 0.079390090
0.494559500 0.995733650 0.079969390
0.244725420 0.245859960 0.079831790
0.244612550 0.996202430 0.079700660
0.994962580 0.245365550 0.079904260
0.494637480 0.495696620 0.079664420
0.244267950 0.745783970 0.079716560
0.244560530 0.495500780 0.079414880
0.994501180 0.745617720 0.079800150
0.744957810 0.245220900 0.079948460
0.744341780 0.995687230 0.080114930
0.494607350 0.245641120 0.079949480
0.994876320 0.995062570 0.080420180
0.328538590 0.328182060 0.157489770
0.077759650 0.578132220 0.156751450
0.077659410 0.328106990 0.157327640
0.827870950 0.578003870 0.157298520
0.578112490 0.078626200 0.157925350
0.577952010 0.828595720 0.157741480
0.327805830 0.078944510 0.157747630
0.827682860 0.829217910 0.157580260
0.578680410 0.578259550 0.157257660
0.579382540 0.327970140 0.157356870
0.328041100 0.578582490 0.156867510
0.828922070 0.327362490 0.157691120
0.327176860 0.830198310 0.157123530
0.077891890 0.078476980 0.157944570
0.078389900 0.827882560 0.158186340
0.828494330 0.078147980 0.158088420
0.412695560 0.409717560 0.235468690
0.411655500 0.160365670 0.237023220
0.160011770 0.409853910 0.235350830
0.661966330 0.160754960 0.237124120
0.161473130 0.660925450 0.235937020
0.910918270 0.911530400 0.237306320
0.909433870 0.662030610 0.235466820
0.661143640 0.911603420 0.237083400
0.161141670 0.160739420 0.237013030
0.910823810 0.411148920 0.236775550
0.911479520 0.161037950 0.237362270
0.662778480 0.411059260 0.236642860
0.411323750 0.911975770 0.236922860
0.411947410 0.663620980 0.234897800
0.161461330 0.911957970 0.237140630
0.661365190 0.661728970 0.236883080
0.568045280 0.370984460 0.325288750
0.455737690 0.556483810 0.300455840
0.246651800 0.504610880 0.329908590
0.103084370 0.645814990 0.329323290
0.431230320 0.540384050 0.334011240
0.151989390 0.551414730 0.317309200
0.601139550 0.356865880 0.369355700
0.326803540 0.479741100 0.391392200
0.472363550 0.457250520 0.394011160
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)
0.66071428 0.66305624 0.00071390
0.41094271 0.91307482 0.00054338
0.41092902 0.66314845 0.00078843
0.16076021 0.91309729 0.00099409
0.91066169 0.41293110 0.00074887
0.91107652 0.16271582 0.00106976
0.66098953 0.41294159 0.00086042
0.16098681 0.16294290 0.00069906
0.91078124 0.91304636 0.00113082
0.91048550 0.66321663 0.00060860
0.66069567 0.91299651 0.00078158
0.16074880 0.66313836 0.00064952
0.66098438 0.16271880 0.00094275
0.41113719 0.41280859 0.00076065
0.41100163 0.16279946 0.00089120
0.16089175 0.41284403 0.00060537
0.74431238 0.74584967 0.07978916
0.74468024 0.49547286 0.07984363
0.49444711 0.74613355 0.07970235
0.99430143 0.49572226 0.07939009
0.49455950 0.99573365 0.07996939
0.24472542 0.24585996 0.07983179
0.24461255 0.99620243 0.07970066
0.99496258 0.24536555 0.07990426
0.49463748 0.49569662 0.07966442
0.24426795 0.74578397 0.07971656
0.24456053 0.49550078 0.07941488
0.99450118 0.74561772 0.07980015
0.74495781 0.24522090 0.07994846
0.74434178 0.99568723 0.08011493
0.49460735 0.24564112 0.07994948
0.99487632 0.99506257 0.08042018
0.32853859 0.32818206 0.15748977
0.07775965 0.57813222 0.15675145
0.07765941 0.32810699 0.15732764
0.82787095 0.57800387 0.15729852
0.57811249 0.07862620 0.15792535
0.57795201 0.82859572 0.15774148
0.32780583 0.07894451 0.15774763
0.82768286 0.82921791 0.15758026
0.57868041 0.57825955 0.15725766
0.57938254 0.32797014 0.15735687
0.32804110 0.57858249 0.15686751
0.82892207 0.32736249 0.15769112
0.32717686 0.83019831 0.15712353
0.07789189 0.07847698 0.15794457
0.07838990 0.82788256 0.15818634
0.82849433 0.07814798 0.15808842
0.41269556 0.40971756 0.23546869
0.41165550 0.16036567 0.23702322
0.16001177 0.40985391 0.23535083
0.66196633 0.16075496 0.23712412
0.16147313 0.66092545 0.23593702
0.91091827 0.91153040 0.23730632
0.90943387 0.66203061 0.23546682
0.66114364 0.91160342 0.23708340
0.16114167 0.16073942 0.23701303
0.91082381 0.41114892 0.23677555
0.91147952 0.16103795 0.23736227
0.66277848 0.41105926 0.23664286
0.41132375 0.91197577 0.23692286
0.41194741 0.66362098 0.23489780
0.16146133 0.91195797 0.23714063
0.66136519 0.66172897 0.23688308
0.56804528 0.37098446 0.32528875
0.45573769 0.55648381 0.30045584
0.24665180 0.50461088 0.32990859
0.10308437 0.64581499 0.32932329
0.43123032 0.54038405 0.33401124
0.15198939 0.55141473 0.31730920
0.60113955 0.35686588 0.36935570
0.32680354 0.47974110 0.39139220
0.47236355 0.45725052 0.39401116
position of ions in cartesian coordinates (Angst):
11.00089094 6.36635857 0.02074052
9.61766406 8.76692105 0.01578650
8.23205818 6.36724393 0.02290579
6.84404054 8.76713679 0.02888071
12.38547663 3.96477295 0.02175648
11.00302014 1.56232186 0.03107911
9.61744478 3.96487367 0.02499728
2.68811016 1.56450217 0.02030938
15.15916555 8.76664779 0.03285305
13.77096832 6.36789856 0.01768130
12.38621578 8.76616915 0.02270678
5.45827943 6.36714705 0.01887012
8.23029039 1.56235047 0.02738916
6.84661987 3.96359667 0.02209872
5.45920404 1.56312493 0.02589151
4.07237043 3.96393695 0.01758746
12.38669579 7.16130270 2.31806756
11.00282312 4.75730066 2.31965005
9.61803847 7.16402838 2.31554552
13.77173055 4.75969528 2.30647362
11.00292998 9.56057281 2.32330368
4.07615816 2.36063334 2.31930607
8.23439207 9.56507381 2.31549643
12.39122098 2.35588624 2.32141150
8.23186471 4.75944910 2.31444357
6.84238954 7.16067187 2.31595836
5.45820122 4.75756874 2.30719383
15.15922792 7.15907562 2.31838685
9.61864151 2.35449738 2.32269561
13.77198354 9.56012710 2.32753197
6.84536073 2.35853214 2.32272525
16.54617189 9.55412941 2.33640022
5.46173468 3.15105197 4.57545771
4.06695991 5.55095751 4.55400774
2.67984642 3.15033118 4.57074744
12.38265656 5.54972515 4.56990144
6.84533507 0.75493232 4.58811236
11.00097370 7.95579190 4.58277049
4.07197497 0.75798858 4.58294917
13.77316347 7.96176588 4.57808666
9.62132358 5.55218007 4.56871436
8.24164143 3.14901721 4.57159665
6.84430109 5.55528079 4.55737956
11.00489249 3.14318284 4.58130742
8.22953884 7.97117923 4.56481756
1.29861265 0.75349957 4.58867075
5.45842572 7.94894447 4.59569475
9.61864223 0.75034067 4.59284994
6.84676239 3.93391803 6.84093344
5.45296184 1.53975680 6.88609628
4.04603860 3.93522720 6.83750932
8.23029072 1.54349459 6.88902767
5.45404285 6.34589971 6.85453955
15.15228114 8.75209224 6.89432102
13.75273436 6.35651095 6.84087911
12.38345985 8.75279335 6.88784466
2.67761220 1.54334538 6.88580024
12.37739461 3.94766129 6.87890087
10.99818697 1.54621173 6.89594650
9.62684409 3.94680041 6.87504591
9.61579609 8.75636848 6.88318058
8.24596841 6.37178094 6.82434771
6.84549802 8.75619757 6.88950733
11.00074986 6.35361474 6.88202488
8.35439406 3.56202077 9.45042284
8.13755737 5.34309951 8.72896691
5.53188830 4.84503969 9.58464034
4.72292851 6.20081608 9.56763596
7.77659843 5.18851708 9.70383222
4.74183049 5.29442856 9.21859767
8.64304126 3.42646071 10.73067404
6.28265818 4.60625160 11.37088752
7.77179191 4.39030748 11.44697462
--------------------------------------------------------------------------------------------------------
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) : 0.4225030E+04 (-0.2537828E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14370.686688
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006203 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65851774
Ewald energy TEWEN = 353470.79912950
-Hartree energ DENC = -403968.19908908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.43825265
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00080691
eigenvalues EBANDS = 2481.53114072
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4225.02970163 eV
energy without entropy = 4225.03050854 energy(sigma->0) = 4225.02997060
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10976
total energy-change (2. order) :-0.4325485E+04 (-0.3922046E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14370.686688
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006203 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65851774
Ewald energy TEWEN = 353470.79912950
-Hartree energ DENC = -403968.19908908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.43825265
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00291963
eigenvalues EBANDS = -1843.95773622
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.45544878 eV
energy without entropy = -100.45836840 energy(sigma->0) = -100.45642198
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10256
total energy-change (2. order) :-0.3246427E+03 (-0.3032103E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14370.686688
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006203 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65851774
Ewald energy TEWEN = 353470.79912950
-Hartree energ DENC = -403968.19908908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.43825265
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00919130
eigenvalues EBANDS = -2168.60670922
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.09815010 eV
energy without entropy = -425.10734140 energy(sigma->0) = -425.10121387
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10888
total energy-change (2. order) :-0.8663045E+01 (-0.8550722E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14370.686688
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006203 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65851774
Ewald energy TEWEN = 353470.79912950
-Hartree energ DENC = -403968.19908908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.43825265
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01048868
eigenvalues EBANDS = -2177.27105118
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.76119468 eV
energy without entropy = -433.77168336 energy(sigma->0) = -433.76469091
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11040
total energy-change (2. order) :-0.2964920E+00 (-0.2957370E+00)
number of electron 674.0000009 magnetization 69.8641822
augmentation part 188.2250162 magnetization 53.6693608
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14370.686688
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006203 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98754E+01 rms(broyden)= 0.98750E+01
rms(prec ) = 0.99547E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65851774
Ewald energy TEWEN = 353470.79912950
-Hartree energ DENC = -403968.19908908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.43825265
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01072557
eigenvalues EBANDS = -2177.56778009
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.05768670 eV
energy without entropy = -434.06841227 energy(sigma->0) = -434.06126189
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9675
total energy-change (2. order) : 0.4345768E+02 (-0.1067047E+02)
number of electron 674.0000010 magnetization 67.6614434
augmentation part 200.2236823 magnetization 51.6344107
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.962452 electrons x Angstroem
Tr[quadrupol] -14357.304320
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.027099 eV
added-field ion interaction 8.110378 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78395E+01 rms(broyden)= 0.78382E+01
rms(prec ) = 0.86099E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7721
0.7721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.73559335
Ewald energy TEWEN = 353470.79912950
-Hartree energ DENC = -403116.47456405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07090775
PAW double counting = 51976.68117067 -50268.60715668
entropy T*S EENTRO = 0.01575218
eigenvalues EBANDS = -2908.77147497
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.60000894 eV
energy without entropy = -390.61576112 energy(sigma->0) = -390.60525967
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11478
total energy-change (2. order) :-0.4259017E+03 (-0.4271580E+02)
number of electron 674.0000008 magnetization 66.3613990
augmentation part 181.3687108 magnetization 46.0127628
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -6.883740 electrons x Angstroem
Tr[quadrupol] -14367.685581
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.386267 eV
added-field ion interaction -304.468698 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15329E+02 rms(broyden)= 0.15328E+02
rms(prec ) = 0.20749E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5150
0.9099 0.1202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1047.79734968
Ewald energy TEWEN = 353470.79912950
-Hartree energ DENC = -403947.07400790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.17588054
PAW double counting = 55014.35618513 -53330.21030737
entropy T*S EENTRO = -0.00000274
eigenvalues EBANDS = -2157.29654398
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -816.50168383 eV
energy without entropy = -816.50168109 energy(sigma->0) = -816.50168291
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10032
total energy-change (2. order) : 0.3339624E+03 (-0.1002287E+02)
number of electron 674.0000010 magnetization 62.8217860
augmentation part 194.7647227 magnetization 52.3399706
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.933901 electrons x Angstroem
Tr[quadrupol] -14374.895729
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.025515 eV
added-field ion interaction 38.520179 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85379E+01 rms(broyden)= 0.85375E+01
rms(prec ) = 0.96152E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5900
1.3001 0.3291 0.1409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1392.14697834
Ewald energy TEWEN = 353470.79912950
-Hartree energ DENC = -403795.38731278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.90237718
PAW double counting = 56704.99944208 -55041.97872906
entropy T*S EENTRO = 0.00759766
eigenvalues EBANDS = -2296.97937306
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -482.53925683 eV
energy without entropy = -482.54685448 energy(sigma->0) = -482.54178938
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10316
total energy-change (2. order) : 0.5555641E+02 (-0.7711278E+01)
number of electron 674.0000009 magnetization 59.6441524
augmentation part 200.0506315 magnetization 50.5465605
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.943216 electrons x Angstroem
Tr[quadrupol] -14350.898303
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.026027 eV
added-field ion interaction -36.090197 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63491E+01 rms(broyden)= 0.63489E+01
rms(prec ) = 0.87214E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7092
1.7557 0.6543 0.3133 0.1136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.53609076
Ewald energy TEWEN = 353470.79912950
-Hartree energ DENC = -403056.00160783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.74043520
PAW double counting = 60057.01455551 -58430.74520768
entropy T*S EENTRO = -0.01360297
eigenvalues EBANDS = -2876.26327309
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.98284728 eV
energy without entropy = -426.96924431 energy(sigma->0) = -426.97831296
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10246
total energy-change (2. order) : 0.6092411E+02 (-0.3063109E+01)
number of electron 674.0000010 magnetization 57.6990359
augmentation part 199.8437101 magnetization 42.5194569
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -1.380534 electrons x Angstroem
Tr[quadrupol] -14381.771723
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.055756 eV
added-field ion interaction -40.466299 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25164E+01 rms(broyden)= 0.25161E+01
rms(prec ) = 0.27421E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7077
1.9520 0.5849 0.5849 0.3026 0.1143
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1313.13025999
Ewald energy TEWEN = 353470.79912950
-Hartree energ DENC = -403749.70674950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.29028963
PAW double counting = 61117.14077165 -59491.15619173
entropy T*S EENTRO = -0.03673285
eigenvalues EBANDS = -2122.47015151
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -366.05874151 eV
energy without entropy = -366.02200866 energy(sigma->0) = -366.04649723
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10166
total energy-change (2. order) :-0.9112664E-01 (-0.1562095E+01)
number of electron 674.0000010 magnetization 56.3727160
augmentation part 201.3070033 magnetization 40.8390172
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.464924 electrons x Angstroem
Tr[quadrupol] -14374.566818
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006324 eV
added-field ion interaction -17.789358 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22441E+01 rms(broyden)= 0.22436E+01
rms(prec ) = 0.23290E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6739
2.0614 0.5841 0.5841 0.1143 0.2983 0.4012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.85663264
Ewald energy TEWEN = 353470.79912950
-Hartree energ DENC = -403568.41302160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.16043672
PAW double counting = 61740.79582129 -60121.49942857
entropy T*S EENTRO = -0.00328636
eigenvalues EBANDS = -2316.79678508
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -366.14986815 eV
energy without entropy = -366.14658180 energy(sigma->0) = -366.14877270
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10263
total energy-change (2. order) :-0.3926178E+00 (-0.4657562E+00)
number of electron 674.0000010 magnetization 54.4557775
augmentation part 201.2222839 magnetization 37.8396466
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.173967 electrons x Angstroem
Tr[quadrupol] -14374.684355
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000885 eV
added-field ion interaction 7.175517 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14290E+01 rms(broyden)= 0.14288E+01
rms(prec ) = 0.16317E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6947
2.1102 0.7213 0.7213 0.5833 0.1143 0.3255 0.2869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.82694675
Ewald energy TEWEN = 353470.79912950
-Hartree energ DENC = -403563.77298195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.03293017
PAW double counting = 61991.90709537 -60373.90106396
entropy T*S EENTRO = -0.00188846
eigenvalues EBANDS = -2344.38328671
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -366.54248597 eV
energy without entropy = -366.54059751 energy(sigma->0) = -366.54185648
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10260
total energy-change (2. order) :-0.6478845E+01 (-0.2976081E+00)
number of electron 674.0000010 magnetization 53.2070300
augmentation part 200.8669325 magnetization 37.4443658
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.327384 electrons x Angstroem
Tr[quadrupol] -14370.397487
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003136 eV
added-field ion interaction 9.596289 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13886E+01 rms(broyden)= 0.13885E+01
rms(prec ) = 0.14927E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6889
1.9852 0.8649 0.8649 0.5561 0.5561 0.1143 0.2849 0.2849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.24546792
Ewald energy TEWEN = 353470.79912950
-Hartree energ DENC = -403515.26253946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.53456250
PAW double counting = 62053.61508139 -60434.82083680
entropy T*S EENTRO = -0.00376236
eigenvalues EBANDS = -2398.07906730
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.02133130 eV
energy without entropy = -373.01756894 energy(sigma->0) = -373.02007718
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10212
total energy-change (2. order) :-0.2814814E+01 (-0.1887420E+00)
number of electron 674.0000010 magnetization 51.7981681
augmentation part 200.6354275 magnetization 35.5877794
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.221535 electrons x Angstroem
Tr[quadrupol] -14369.632047
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001436 eV
added-field ion interaction 13.103388 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11835E+01 rms(broyden)= 0.11834E+01
rms(prec ) = 0.12940E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6642
1.7772 1.0284 1.0284 0.6173 0.6173 0.1143 0.2841 0.2557 0.2557
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.75426693
Ewald energy TEWEN = 353470.79912950
-Hartree energ DENC = -403504.96676499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.82273810
PAW double counting = 61900.33657192 -60279.10376077
entropy T*S EENTRO = 0.00360236
eigenvalues EBANDS = -2415.43256195
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.83614558 eV
energy without entropy = -375.83974795 energy(sigma->0) = -375.83734637
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10308
total energy-change (2. order) :-0.3491306E+01 (-0.1232084E+00)
number of electron 674.0000010 magnetization 49.2947727
augmentation part 200.4660589 magnetization 33.6465427
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.216543 electrons x Angstroem
Tr[quadrupol] -14369.848509
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001372 eV
added-field ion interaction 8.285555 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98179E+00 rms(broyden)= 0.98177E+00
rms(prec ) = 0.10368E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6937
1.6584 1.6584 0.9305 0.5952 0.5952 0.5470 0.1143 0.3146 0.3146 0.2086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.93649765
Ewald energy TEWEN = 353470.79912950
-Hartree energ DENC = -403514.40643856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.50069879
PAW double counting = 61734.13710005 -60110.67692565
entropy T*S EENTRO = -0.00295797
eigenvalues EBANDS = -2404.56518896
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.32745182 eV
energy without entropy = -379.32449385 energy(sigma->0) = -379.32646583
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10918
total energy-change (2. order) :-0.5040102E+01 (-0.1433455E+00)
number of electron 674.0000010 magnetization 47.4236967
augmentation part 200.3896921 magnetization 32.3310315
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.486198 electrons x Angstroem
Tr[quadrupol] -14368.972834
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006916 eV
added-field ion interaction 14.251473 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83559E+00 rms(broyden)= 0.83555E+00
rms(prec ) = 0.87287E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6927
1.7484 1.7484 0.8037 0.8037 0.6126 0.6126 0.1143 0.3386 0.3386 0.2885
0.2100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.89687252
Ewald energy TEWEN = 353470.79912950
-Hartree energ DENC = -403500.24184653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.99848966
PAW double counting = 61773.32993510 -60150.47209112
entropy T*S EENTRO = -0.00556066
eigenvalues EBANDS = -2425.62311563
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.36755385 eV
energy without entropy = -384.36199319 energy(sigma->0) = -384.36570030
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10560
total energy-change (2. order) :-0.3436619E+01 (-0.7552401E-01)
number of electron 674.0000010 magnetization 44.4508175
augmentation part 200.4014885 magnetization 29.6747633
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.614750 electrons x Angstroem
Tr[quadrupol] -14368.536641
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011056 eV
added-field ion interaction 32.692982 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61224E+00 rms(broyden)= 0.61221E+00
rms(prec ) = 0.62520E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7220
1.8808 1.8808 0.9603 0.9603 0.6223 0.6223 0.5319 0.1143 0.3210 0.2970
0.2668 0.2062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1386.33424074
Ewald energy TEWEN = 353470.79912950
-Hartree energ DENC = -403480.50269774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.27681602
PAW double counting = 61815.67929813 -60193.66069089
entropy T*S EENTRO = -0.00674048
eigenvalues EBANDS = -2463.67416185
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.80417326 eV
energy without entropy = -387.79743278 energy(sigma->0) = -387.80192644
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11161
total energy-change (2. order) :-0.4548283E+01 (-0.1036609E+00)
number of electron 674.0000010 magnetization 41.7184478
augmentation part 200.4488048 magnetization 28.1016275
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.656429 electrons x Angstroem
Tr[quadrupol] -14367.912180
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012606 eV
added-field ion interaction 40.785140 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60096E+00 rms(broyden)= 0.60095E+00
rms(prec ) = 0.61578E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7582
2.1737 2.0321 1.0775 1.0775 0.5986 0.5986 0.5580 0.5580 0.1143 0.3065
0.3065 0.2472 0.2077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1394.42484900
Ewald energy TEWEN = 353470.79912950
-Hartree energ DENC = -403459.26423818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.03883479
PAW double counting = 61776.62008895 -60154.84725889
entropy T*S EENTRO = -0.01753051
eigenvalues EBANDS = -2494.05696439
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.35245642 eV
energy without entropy = -392.33492591 energy(sigma->0) = -392.34661292
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11419
total energy-change (2. order) :-0.2979122E+01 (-0.8528386E-01)
number of electron 674.0000010 magnetization 38.2166693
augmentation part 200.4290548 magnetization 25.7370994
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.663064 electrons x Angstroem
Tr[quadrupol] -14367.941774
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012862 eV
added-field ion interaction 43.175694 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63975E+00 rms(broyden)= 0.63974E+00
rms(prec ) = 0.66598E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8063
2.8917 2.0522 1.2530 1.2530 0.5977 0.5977 0.6149 0.6149 0.1143 0.3097
0.3097 0.2546 0.2200 0.2049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1396.81514625
Ewald energy TEWEN = 353470.79912950
-Hartree energ DENC = -403456.86308024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.18035395
PAW double counting = 61717.82787193 -60095.76482425
entropy T*S EENTRO = -0.01616109
eigenvalues EBANDS = -2500.26064807
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.33157871 eV
energy without entropy = -395.31541762 energy(sigma->0) = -395.32619168
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11826
total energy-change (2. order) :-0.3330379E+01 (-0.1078186E+00)
number of electron 674.0000010 magnetization 34.7945227
augmentation part 200.3637389 magnetization 23.4491500
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.654648 electrons x Angstroem
Tr[quadrupol] -14368.222580
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012538 eV
added-field ion interaction 40.674440 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51519E+00 rms(broyden)= 0.51517E+00
rms(prec ) = 0.52948E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8476
3.4349 2.1833 1.3743 1.3743 0.6087 0.6087 0.6315 0.6315 0.4737 0.1143
0.3055 0.3055 0.2582 0.2073 0.2030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1394.31421720
Ewald energy TEWEN = 353470.79912950
-Hartree energ DENC = -403464.37436887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.95670421
PAW double counting = 61638.34579146 -60015.68288540
entropy T*S EENTRO = -0.01403834
eigenvalues EBANDS = -2491.95714125
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.66195819 eV
energy without entropy = -398.64791984 energy(sigma->0) = -398.65727874
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11857
total energy-change (2. order) :-0.3401125E+01 (-0.9267802E-01)
number of electron 674.0000010 magnetization 27.5163925
augmentation part 200.2089031 magnetization 17.3416129
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.579428 electrons x Angstroem
Tr[quadrupol] -14368.989870
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009822 eV
added-field ion interaction 32.543353 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45595E+00 rms(broyden)= 0.45594E+00
rms(prec ) = 0.46728E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9396
4.6170 2.4029 1.4984 1.4984 0.7382 0.7382 0.6114 0.6114 0.5673 0.1143
0.3624 0.3069 0.3069 0.2530 0.2080 0.1997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1386.18584581
Ewald energy TEWEN = 353470.79912950
-Hartree energ DENC = -403482.94654288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.37871271
PAW double counting = 61564.68396465 -59941.34156675
entropy T*S EENTRO = -0.01220875
eigenvalues EBANDS = -2466.76105077
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.06308317 eV
energy without entropy = -402.05087442 energy(sigma->0) = -402.05901359
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13459
total energy-change (2. order) :-0.6031216E+01 (-0.2888607E+00)
number of electron 674.0000010 magnetization 23.9897616
augmentation part 199.9495060 magnetization 16.8960044
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.276244 electrons x Angstroem
Tr[quadrupol] -14371.234489
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002232 eV
added-field ion interaction 13.042531 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52139E+00 rms(broyden)= 0.52135E+00
rms(prec ) = 0.56331E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9459
5.2383 2.4526 1.5269 1.5269 0.7637 0.7637 0.6127 0.6127 0.5458 0.1143
0.4065 0.3056 0.3056 0.2499 0.2499 0.2063 0.1994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.69261330
Ewald energy TEWEN = 353470.79912950
-Hartree energ DENC = -403522.63244480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.45826487
PAW double counting = 61417.99874366 -59793.62652363
entropy T*S EENTRO = -0.02639911
eigenvalues EBANDS = -2409.70831653
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.09429943 eV
energy without entropy = -408.06790031 energy(sigma->0) = -408.08549972
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11736
total energy-change (2. order) :-0.1311441E+01 (-0.5560801E-01)
number of electron 674.0000010 magnetization 23.3030288
augmentation part 199.9071916 magnetization 17.7605766
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.091410 electrons x Angstroem
Tr[quadrupol] -14372.538251
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000244 eV
added-field ion interaction 2.679408 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52330E+00 rms(broyden)= 0.52329E+00
rms(prec ) = 0.57637E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8942
5.2326 2.4522 1.5263 1.5263 0.7640 0.7640 0.6126 0.6126 0.5465 0.1143
0.4076 0.3055 0.3055 0.2519 0.2519 0.2065 0.1994 0.0161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.33147856
Ewald energy TEWEN = 353470.79912950
-Hartree energ DENC = -403539.70280510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.44949049
PAW double counting = 61360.79045829 -59736.28729849
entropy T*S EENTRO = -0.02866918
eigenvalues EBANDS = -2382.70815762
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.40574025 eV
energy without entropy = -409.37707106 energy(sigma->0) = -409.39618385
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10484
total energy-change (2. order) : 0.1237501E-02 (-0.4180329E-02)
number of electron 674.0000010 magnetization 23.6835489
augmentation part 199.9038489 magnetization 18.4888035
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.052670 electrons x Angstroem
Tr[quadrupol] -14372.804336
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000081 eV
added-field ion interaction 1.072421 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50980E+00 rms(broyden)= 0.50980E+00
rms(prec ) = 0.55814E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8829
5.1915 2.4375 1.5169 1.5169 0.7764 0.7764 0.6120 0.6120 0.4916 0.5440
0.4421 0.1143 0.3011 0.3011 0.2758 0.2686 0.2051 0.1996 0.1918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.72465428
Ewald energy TEWEN = 353470.79912950
-Hartree energ DENC = -403543.47087914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.48579356
PAW double counting = 61353.50095300 -59729.03427748
entropy T*S EENTRO = -0.02800424
eigenvalues EBANDS = -2377.33250554
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.40450275 eV
energy without entropy = -409.37649851 energy(sigma->0) = -409.39516800
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10463
total energy-change (2. order) : 0.1516172E+00 (-0.8861071E-03)
number of electron 674.0000010 magnetization 25.8514861
augmentation part 199.9090174 magnetization 20.4344414
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.059391 electrons x Angstroem
Tr[quadrupol] -14372.554235
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000103 eV
added-field ion interaction 0.854872 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51260E+00 rms(broyden)= 0.51260E+00
rms(prec ) = 0.56900E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9141
5.2932 2.3827 1.4840 1.4967 1.4967 0.8128 0.8128 0.6116 0.6116 0.4951
0.4951 0.1143 0.3584 0.3584 0.3098 0.3098 0.2534 0.2078 0.1992 0.1784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.50708366
Ewald energy TEWEN = 353470.79912950
-Hartree energ DENC = -403541.11789044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.62960082
PAW double counting = 61358.47251937 -59734.00490203
entropy T*S EENTRO = -0.02823595
eigenvalues EBANDS = -2379.46082380
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.25288555 eV
energy without entropy = -409.22464960 energy(sigma->0) = -409.24347357
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12250
total energy-change (2. order) : 0.5841756E+00 (-0.8798058E-02)
number of electron 674.0000010 magnetization 29.3036877
augmentation part 199.9455937 magnetization 22.4777871
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.139423 electrons x Angstroem
Tr[quadrupol] -14371.855627
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000569 eV
added-field ion interaction 4.086781 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44111E+00 rms(broyden)= 0.44110E+00
rms(prec ) = 0.47914E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0411
6.0808 3.4036 2.2619 1.5210 1.5210 0.9328 0.9328 0.6078 0.6078 0.6298
0.6298 0.5557 0.1143 0.3474 0.3081 0.3081 0.2671 0.2554 0.2076 0.1995
0.1717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.73852679
Ewald energy TEWEN = 353470.79912950
-Hartree energ DENC = -403532.09259710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.19535307
PAW double counting = 61389.13686671 -59764.72694417
entropy T*S EENTRO = -0.02761079
eigenvalues EBANDS = -2391.64206727
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.66870995 eV
energy without entropy = -408.64109916 energy(sigma->0) = -408.65950635
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14776
total energy-change (2. order) :-0.2253653E+00 (-0.2371584E-01)
number of electron 674.0000010 magnetization 33.3360690
augmentation part 199.9520029 magnetization 24.6069193
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.264504 electrons x Angstroem
Tr[quadrupol] -14371.822238
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002047 eV
added-field ion interaction 18.801653 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50153E+00 rms(broyden)= 0.50152E+00
rms(prec ) = 0.51520E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1009
6.0587 5.3275 2.2787 1.5267 1.5267 0.9744 0.9744 0.6085 0.6085 0.6616
0.6616 0.5439 0.1143 0.3724 0.3062 0.3062 0.2928 0.2569 0.2419 0.2076
0.1997 0.1705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.45192135
Ewald energy TEWEN = 353470.79912950
-Hartree energ DENC = -403531.35242581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.30601411
PAW double counting = 61447.70222522 -59823.57597925
entropy T*S EENTRO = -0.00976934
eigenvalues EBANDS = -2407.16582430
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.89407522 eV
energy without entropy = -408.88430587 energy(sigma->0) = -408.89081877
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13877
total energy-change (2. order) : 0.7383596E+00 (-0.1401076E-01)
number of electron 674.0000010 magnetization 29.1540333
augmentation part 199.9398064 magnetization 19.2042603
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.351609 electrons x Angstroem
Tr[quadrupol] -14371.177862
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003617 eV
added-field ion interaction 33.385850 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60837E+00 rms(broyden)= 0.60836E+00
rms(prec ) = 0.61685E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0257
6.6782 3.7282 2.2221 1.5521 1.5521 0.9675 0.9675 0.6086 0.6086 0.6614
0.6614 0.5530 0.3405 0.1143 0.3763 0.3071 0.3071 0.3028 0.2559 0.2476
0.2076 0.1996 0.1706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1387.03454837
Ewald energy TEWEN = 353470.79912950
-Hartree energ DENC = -403519.94449540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.29044504
PAW double counting = 61491.83710809 -59867.77199582
entropy T*S EENTRO = -0.00605086
eigenvalues EBANDS = -2433.34503783
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.15571561 eV
energy without entropy = -408.14966474 energy(sigma->0) = -408.15369865
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12656
total energy-change (2. order) :-0.1257743E+01 (-0.1203236E-01)
number of electron 674.0000010 magnetization 22.1906725
augmentation part 199.9433098 magnetization 13.3838978
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 0.289281 electrons x Angstroem
Tr[quadrupol] -14372.571138
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002448 eV
added-field ion interaction 30.056930 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53872E+00 rms(broyden)= 0.53871E+00
rms(prec ) = 0.55782E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0756
8.7833 1.8538 1.8538 2.1201 1.6654 1.6654 0.9825 0.9825 0.6099 0.6099
0.6563 0.6563 0.4903 0.4903 0.1143 0.3304 0.3094 0.3094 0.2697 0.2544
0.2286 0.2077 0.1995 0.1708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1383.70679671
Ewald energy TEWEN = 353470.79912950
-Hartree energ DENC = -403536.73401423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.88973618
PAW double counting = 61457.14246416 -59833.13338428
entropy T*S EENTRO = -0.01066990
eigenvalues EBANDS = -2413.02415002
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.41345858 eV
energy without entropy = -409.40278867 energy(sigma->0) = -409.40990194
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15164
total energy-change (2. order) :-0.1077683E+01 (-0.4162689E-01)
number of electron 674.0000010 magnetization 14.5256961
augmentation part 199.9135961 magnetization 8.7698203
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.005832 electrons x Angstroem
Tr[quadrupol] -14374.259299
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.292761 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57932E+00 rms(broyden)= 0.57931E+00
rms(prec ) = 0.59481E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1877
11.4390 2.1784 2.1784 2.0782 1.7760 1.7760 1.0171 1.0171 0.6104 0.6104
0.6652 0.6652 0.5092 0.5092 0.1143 0.3475 0.3138 0.3138 0.3033 0.2552
0.2504 0.2077 0.1995 0.1709 0.1876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.94507491
Ewald energy TEWEN = 353470.79912950
-Hartree energ DENC = -403561.69512248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.65313419
PAW double counting = 61410.17366801 -59786.45267885
entropy T*S EENTRO = -0.03059333
eigenvalues EBANDS = -2357.83438731
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.49114204 eV
energy without entropy = -410.46054871 energy(sigma->0) = -410.48094426
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15015
total energy-change (2. order) :-0.9202524E+00 (-0.3168544E-01)
number of electron 674.0000010 magnetization 5.4624779
augmentation part 199.8846786 magnetization 3.0148706
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.181713 electrons x Angstroem
Tr[quadrupol] -14376.624607
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000966 eV
added-field ion interaction -13.458766 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58022E+00 rms(broyden)= 0.58020E+00
rms(prec ) = 0.59124E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3128
15.1697 2.2635 2.2635 2.0729 1.8339 1.8339 1.0195 1.0195 0.6112 0.6112
0.6719 0.6719 0.4776 0.4776 0.4849 0.1143 0.3683 0.3069 0.3069 0.2903
0.2550 0.2470 0.2077 0.1995 0.1706 0.1834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.19258307
Ewald energy TEWEN = 353470.79912950
-Hartree energ DENC = -403586.90023901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.61183017
PAW double counting = 61363.43082800 -59740.01795687
entropy T*S EENTRO = -0.00206237
eigenvalues EBANDS = -2318.47614025
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.41139445 eV
energy without entropy = -411.40933208 energy(sigma->0) = -411.41070699
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14930
total energy-change (2. order) :-0.8987121E+00 (-0.3285418E-01)
number of electron 674.0000010 magnetization 4.7977764
augmentation part 199.9023796 magnetization 3.8606996
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.380941 electrons x Angstroem
Tr[quadrupol] -14379.126636
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004245 eV
added-field ion interaction -30.488016 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30336E+00 rms(broyden)= 0.30334E+00
rms(prec ) = 0.31333E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2722
15.3345 2.2584 2.2584 2.0747 1.8324 1.8324 1.0118 1.0118 0.6112 0.6112
0.6689 0.6689 0.4535 0.4535 0.4233 0.4233 0.1143 0.3046 0.3046 0.2925
0.2551 0.2470 0.2077 0.1996 0.1870 0.1702 0.1374
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.16005306
Ewald energy TEWEN = 353470.79912950
-Hartree energ DENC = -403612.78516542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.64726842
PAW double counting = 61303.99177722 -59680.79695383
entropy T*S EENTRO = 0.00962807
eigenvalues EBANDS = -2275.28647685
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.31010652 eV
energy without entropy = -412.31973459 energy(sigma->0) = -412.31331587
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10507
total energy-change (2. order) :-0.1406638E+00 (-0.8830254E-03)
number of electron 674.0000010 magnetization 5.7509034
augmentation part 199.9130464 magnetization 4.9545840
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.391193 electrons x Angstroem
Tr[quadrupol] -14379.181930
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004477 eV
added-field ion interaction -32.475673 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26631E+00 rms(broyden)= 0.26631E+00
rms(prec ) = 0.27375E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2699
15.2892 2.3708 2.3708 2.0132 1.8391 1.8391 0.9749 0.9749 0.6361 0.6361
0.6116 0.6116 0.6545 0.6545 0.5382 0.5382 0.1143 0.3650 0.3650 0.3075
0.3075 0.2864 0.2548 0.2458 0.2077 0.1995 0.1707 0.1813
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.17216501
Ewald energy TEWEN = 353470.79912950
-Hartree energ DENC = -403612.09779536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.48479692
PAW double counting = 61301.62341851 -59678.48185525
entropy T*S EENTRO = 0.00624946
eigenvalues EBANDS = -2273.90751238
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.45077028 eV
energy without entropy = -412.45701974 energy(sigma->0) = -412.45285343
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10773
total energy-change (2. order) :-0.9532943E-01 (-0.1390289E-02)
number of electron 674.0000010 magnetization 5.9120364
augmentation part 199.9400109 magnetization 5.0229602
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.365050 electrons x Angstroem
Tr[quadrupol] -14378.546688
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003899 eV
added-field ion interaction -31.394519 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25929E+00 rms(broyden)= 0.25929E+00
rms(prec ) = 0.27475E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3300
17.0469 2.4650 2.4650 1.9867 1.9867 1.7535 1.0751 1.0751 0.9236 0.9236
0.6119 0.6119 0.6069 0.6069 0.5516 0.5516 0.4717 0.1143 0.3531 0.3081
0.3081 0.2895 0.2545 0.2487 0.2077 0.1995 0.2201 0.1707 0.1807
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.25389711
Ewald energy TEWEN = 353470.79912950
-Hartree energ DENC = -403598.90117306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.35089087
PAW double counting = 61326.71327234 -59703.81043834
entropy T*S EENTRO = 0.00987673
eigenvalues EBANDS = -2287.91218816
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.54609971 eV
energy without entropy = -412.55597643 energy(sigma->0) = -412.54939195
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12483
total energy-change (2. order) :-0.2226475E+00 (-0.4075938E-02)
number of electron 674.0000010 magnetization 3.5941232
augmentation part 200.0135371 magnetization 2.7420203
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.353890 electrons x Angstroem
Tr[quadrupol] -14377.832199
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003664 eV
added-field ion interaction -30.434810 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25918E+00 rms(broyden)= 0.25917E+00
rms(prec ) = 0.29793E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3808
19.3993 2.2656 2.2656 2.1929 2.1929 1.5906 1.2034 1.2034 0.9629 0.9629
0.6124 0.6124 0.5722 0.5722 0.5829 0.5829 0.5302 0.1143 0.3606 0.3086
0.3086 0.3047 0.2820 0.2542 0.2469 0.2077 0.1995 0.1707 0.1829 0.1791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.21384034
Ewald energy TEWEN = 353470.79912950
-Hartree energ DENC = -403572.95788449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.98370208
PAW double counting = 61371.33708268 -59749.05680614
entropy T*S EENTRO = 0.00953384
eigenvalues EBANDS = -2314.04797836
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.76874724 eV
energy without entropy = -412.77828108 energy(sigma->0) = -412.77192519
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11671
total energy-change (2. order) :-0.7923412E-01 (-0.2461657E-02)
number of electron 674.0000010 magnetization 2.2832293
augmentation part 200.0530408 magnetization 1.8051373
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.384472 electrons x Angstroem
Tr[quadrupol] -14378.332086
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004324 eV
added-field ion interaction -31.917753 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14538E+00 rms(broyden)= 0.14538E+00
rms(prec ) = 0.16822E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4321
21.3638 2.3596 2.3596 2.0935 2.0935 1.5121 1.3816 1.3816 1.0359 1.0359
0.6114 0.6114 0.6288 0.6288 0.5473 0.5473 0.5612 0.5612 0.1143 0.3495
0.3087 0.3087 0.2963 0.2714 0.2548 0.2446 0.2077 0.1995 0.1815 0.1707
0.1728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.73023685
Ewald energy TEWEN = 353470.79912950
-Hartree energ DENC = -403567.30169946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.75504558
PAW double counting = 61367.80420646 -59745.79229780
entropy T*S EENTRO = 0.00256141
eigenvalues EBANDS = -2317.79579721
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.84798136 eV
energy without entropy = -412.85054277 energy(sigma->0) = -412.84883516
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11168
total energy-change (2. order) :-0.2581741E+00 (-0.1653732E-02)
number of electron 674.0000010 magnetization 2.1857583
augmentation part 200.0918591 magnetization 1.9622736
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.361835 electrons x Angstroem
Tr[quadrupol] -14378.345880
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003830 eV
added-field ion interaction -28.958934 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11109E+00 rms(broyden)= 0.11108E+00
rms(prec ) = 0.11937E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4260
21.8294 2.4214 2.4214 2.0264 2.0264 1.5849 1.5849 1.4379 1.0230 1.0230
0.6102 0.6102 0.6809 0.6809 0.5484 0.5484 0.5856 0.5856 0.1143 0.3536
0.3264 0.3093 0.3093 0.2940 0.2650 0.2546 0.2444 0.2077 0.1995 0.1814
0.1706 0.1715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.68955009
Ewald energy TEWEN = 353470.79912950
-Hartree energ DENC = -403552.73387894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.36138783
PAW double counting = 61361.78679551 -59739.92857545
entropy T*S EENTRO = 0.00010540
eigenvalues EBANDS = -2335.03130271
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.10615546 eV
energy without entropy = -413.10626085 energy(sigma->0) = -413.10619059
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10961
total energy-change (2. order) :-0.2146276E+00 (-0.1196723E-02)
number of electron 674.0000010 magnetization 1.9170757
augmentation part 200.1217156 magnetization 1.7253939
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.306372 electrons x Angstroem
Tr[quadrupol] -14377.629243
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002746 eV
added-field ion interaction -23.605930 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73334E-01 rms(broyden)= 0.73330E-01
rms(prec ) = 0.78358E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4230
22.1438 2.6168 2.6168 1.9635 1.9635 1.6368 1.6368 1.4471 1.0146 1.0146
0.7556 0.7556 0.6110 0.6110 0.5759 0.5759 0.5667 0.5667 0.4964 0.1143
0.3580 0.3250 0.3082 0.3082 0.2869 0.2604 0.2548 0.2439 0.2077 0.1995
0.1813 0.1707 0.1715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.04363892
Ewald energy TEWEN = 353470.79912950
-Hartree energ DENC = -403528.86776151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.02947414
PAW double counting = 61370.81869110 -59749.10976296
entropy T*S EENTRO = -0.00060968
eigenvalues EBANDS = -2363.98421587
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.32078304 eV
energy without entropy = -413.32017336 energy(sigma->0) = -413.32057982
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11065
total energy-change (2. order) :-0.1691773E+00 (-0.9551465E-03)
number of electron 674.0000010 magnetization 1.2285744
augmentation part 200.1365610 magnetization 1.0891352
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.260512 electrons x Angstroem
Tr[quadrupol] -14376.909412
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001985 eV
added-field ion interaction -19.295182 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66153E-01 rms(broyden)= 0.66151E-01
rms(prec ) = 0.70220E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4275
22.5746 2.7570 2.7570 1.9611 1.9611 1.7350 1.6201 1.6201 1.0028 1.0028
0.8396 0.8396 0.6115 0.6115 0.6355 0.6355 0.5571 0.5571 0.5293 0.1143
0.3875 0.3483 0.3097 0.3097 0.2947 0.2807 0.2553 0.2517 0.2438 0.2077
0.1995 0.1813 0.1707 0.1715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.35514715
Ewald energy TEWEN = 353470.79912950
-Hartree energ DENC = -403506.78030393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.77880037
PAW double counting = 61376.97250403 -59755.33016499
entropy T*S EENTRO = -0.00147525
eigenvalues EBANDS = -2390.23423055
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.48996037 eV
energy without entropy = -413.48848512 energy(sigma->0) = -413.48946862
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11871
total energy-change (2. order) :-0.1505315E+00 (-0.1756991E-02)
number of electron 674.0000010 magnetization 0.7600725
augmentation part 200.1500804 magnetization 0.7349763
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.196400 electrons x Angstroem
Tr[quadrupol] -14375.841933
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001128 eV
added-field ion interaction -13.374669 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52103E-01 rms(broyden)= 0.52101E-01
rms(prec ) = 0.55121E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4375
22.9365 2.8419 2.8419 2.3389 1.9660 1.9660 1.5672 1.5672 0.9468 0.9468
0.9665 0.9665 0.6111 0.6111 0.6809 0.6809 0.5469 0.5469 0.5915 0.5265
0.1143 0.3606 0.3341 0.3090 0.3090 0.2937 0.2680 0.2550 0.2462 0.2425
0.2077 0.1995 0.1813 0.1707 0.1715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.27651692
Ewald energy TEWEN = 353470.79912950
-Hartree energ DENC = -403473.85480576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.52166237
PAW double counting = 61374.20391616 -59752.50838439
entropy T*S EENTRO = -0.00154099
eigenvalues EBANDS = -2429.02761903
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.64049191 eV
energy without entropy = -413.63895092 energy(sigma->0) = -413.63997824
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11666
total energy-change (2. order) :-0.9773758E-01 (-0.1379832E-02)
number of electron 674.0000010 magnetization 0.3943820
augmentation part 200.1619363 magnetization 0.4435626
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.145724 electrons x Angstroem
Tr[quadrupol] -14374.931559
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000621 eV
added-field ion interaction -9.054077 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60078E-01 rms(broyden)= 0.60076E-01
rms(prec ) = 0.68774E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4333
23.1196 2.9697 2.9697 2.7379 1.9736 1.9736 1.5144 1.5144 1.1853 1.0194
1.0194 0.6110 0.6110 0.7160 0.7160 0.6935 0.6935 0.5570 0.5570 0.5248
0.1143 0.3695 0.3429 0.3094 0.3094 0.2981 0.2753 0.2567 0.2534 0.2438
0.2077 0.1995 0.2191 0.1813 0.1707 0.1715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.59761659
Ewald energy TEWEN = 353470.79912950
-Hartree energ DENC = -403448.25245562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.35114907
PAW double counting = 61370.92016346 -59749.15929305
entropy T*S EENTRO = -0.00096628
eigenvalues EBANDS = -2458.94420647
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.73822949 eV
energy without entropy = -413.73726321 energy(sigma->0) = -413.73790739
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11421
total energy-change (2. order) :-0.6534481E-01 (-0.8923371E-03)
number of electron 674.0000010 magnetization 0.1148846
augmentation part 200.1739237 magnetization 0.2184722
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.099994 electrons x Angstroem
Tr[quadrupol] -14374.068370
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000293 eV
added-field ion interaction -5.616103 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59256E-01 rms(broyden)= 0.59255E-01
rms(prec ) = 0.69852E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4235
23.1890 3.4025 2.8519 2.8519 1.9803 1.9803 1.4866 1.4866 1.3930 1.0547
1.0547 0.7519 0.7519 0.6109 0.6109 0.6420 0.6420 0.5630 0.5630 0.4792
0.4792 0.1143 0.3575 0.3375 0.3091 0.3091 0.2937 0.2703 0.2545 0.2486
0.2426 0.2077 0.1995 0.1813 0.1707 0.1715 0.1752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.03591909
Ewald energy TEWEN = 353470.79912950
-Hartree energ DENC = -403426.07459881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.22169471
PAW double counting = 61373.95451984 -59752.19873455
entropy T*S EENTRO = -0.00085371
eigenvalues EBANDS = -2484.49128367
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.80357429 eV
energy without entropy = -413.80272058 energy(sigma->0) = -413.80328972
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11648
total energy-change (2. order) :-0.6446050E-01 (-0.8046375E-03)
number of electron 674.0000010 magnetization -0.1073275
augmentation part 200.1856502 magnetization 0.0297244
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.051348 electrons x Angstroem
Tr[quadrupol] -14373.152393
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000077 eV
added-field ion interaction -1.964735 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44616E-01 rms(broyden)= 0.44615E-01
rms(prec ) = 0.50741E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4590
23.2567 5.3578 2.4722 2.4722 1.9862 1.9862 2.0283 1.5394 1.5394 1.0007
1.0007 0.8910 0.8910 0.6110 0.6110 0.6687 0.6687 0.5477 0.5477 0.6002
0.5682 0.1143 0.3966 0.3533 0.3088 0.3088 0.3185 0.2904 0.2684 0.2546
0.2451 0.2426 0.2077 0.1995 0.1813 0.1707 0.1715 0.1667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.68750287
Ewald energy TEWEN = 353470.79912950
-Hartree energ DENC = -403403.78663254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.09447639
PAW double counting = 61382.33841673 -59760.63457443
entropy T*S EENTRO = -0.00061255
eigenvalues EBANDS = -2510.31637407
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.86803479 eV
energy without entropy = -413.86742223 energy(sigma->0) = -413.86783060
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12466
total energy-change (2. order) :-0.1056583E+00 (-0.1476981E-02)
number of electron 674.0000010 magnetization -0.0268985
augmentation part 200.1908157 magnetization 0.0921884
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.004495 electrons x Angstroem
Tr[quadrupol] -14371.646497
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.131743 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38332E-01 rms(broyden)= 0.38331E-01
rms(prec ) = 0.41296E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4780
23.2893 6.5735 2.6140 2.6140 1.9824 1.9824 2.0939 1.5583 1.5583 0.9574
0.9574 0.9817 0.9817 0.6109 0.6109 0.6888 0.6888 0.5505 0.5505 0.5654
0.5654 0.4388 0.4388 0.1143 0.3501 0.3089 0.3089 0.3105 0.2904 0.2677
0.2546 0.2455 0.2421 0.2077 0.1995 0.1813 0.1707 0.1715 0.1669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.78405732
Ewald energy TEWEN = 353470.79912950
-Hartree energ DENC = -403373.93623122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.92515398
PAW double counting = 61396.36887554 -59774.72226905
entropy T*S EENTRO = -0.00089897
eigenvalues EBANDS = -2542.14214352
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.97369311 eV
energy without entropy = -413.97279413 energy(sigma->0) = -413.97339345
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11406
total energy-change (2. order) :-0.4019971E-01 (-0.4909563E-03)
number of electron 674.0000010 magnetization 0.0518243
augmentation part 200.1891005 magnetization 0.1165240
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.020131 electrons x Angstroem
Tr[quadrupol] -14370.975456
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000012 eV
added-field ion interaction 0.530008 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26347E-01 rms(broyden)= 0.26346E-01
rms(prec ) = 0.29316E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4985
23.2693 7.9310 2.7464 2.7464 1.9794 1.9794 2.1006 1.5362 1.5362 0.9980
0.9980 1.0154 1.0154 0.6109 0.6109 0.7051 0.7051 0.5503 0.5503 0.5914
0.5914 0.5676 0.4822 0.1143 0.3535 0.3087 0.3087 0.3270 0.3148 0.2890
0.2677 0.2546 0.2451 0.2423 0.2077 0.1995 0.1813 0.1707 0.1715 0.1669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.18231064
Ewald energy TEWEN = 353470.79912950
-Hartree energ DENC = -403362.51668783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.87585025
PAW double counting = 61398.47544008 -59776.80318537
entropy T*S EENTRO = -0.00097653
eigenvalues EBANDS = -2553.97640688
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.01389282 eV
energy without entropy = -414.01291629 energy(sigma->0) = -414.01356731
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10747
total energy-change (2. order) :-0.4293985E-01 (-0.1370281E-03)
number of electron 674.0000010 magnetization 0.0159601
augmentation part 200.1880852 magnetization 0.0432432
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.022918 electrons x Angstroem
Tr[quadrupol] -14370.704420
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000015 eV
added-field ion interaction 0.603399 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19151E-01 rms(broyden)= 0.19151E-01
rms(prec ) = 0.20505E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5110
23.1653 9.2376 2.7760 2.7760 1.9780 1.9780 2.1334 1.4832 1.4832 1.1352
1.1352 0.9989 0.9989 0.7204 0.7204 0.6108 0.6108 0.6736 0.6236 0.6236
0.5456 0.5456 0.5284 0.1143 0.3803 0.3507 0.3260 0.3086 0.3086 0.2914
0.2810 0.2669 0.2546 0.2452 0.2421 0.2077 0.1995 0.1813 0.1707 0.1715
0.1669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.25569848
Ewald energy TEWEN = 353470.79912950
-Hartree energ DENC = -403358.89257788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.83843535
PAW double counting = 61396.87612290 -59775.18003162
entropy T*S EENTRO = -0.00098775
eigenvalues EBANDS = -2557.70325496
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.05683267 eV
energy without entropy = -414.05584492 energy(sigma->0) = -414.05650342
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10710
total energy-change (2. order) :-0.4343189E-01 (-0.7576669E-04)
number of electron 674.0000010 magnetization 0.0294573
augmentation part 200.1876059 magnetization 0.0498762
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.022667 electrons x Angstroem
Tr[quadrupol] -14370.532956
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000015 eV
added-field ion interaction 0.596779 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17989E-01 rms(broyden)= 0.17989E-01
rms(prec ) = 0.19432E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5153
22.9768 10.1861 2.8390 2.8390 1.9791 1.9791 2.0044 1.4220 1.4220 1.3643
1.3643 0.9784 0.9784 0.7861 0.7861 0.6109 0.6109 0.7136 0.6637 0.6637
0.5486 0.5486 0.5241 0.4336 0.1143 0.3662 0.3498 0.3088 0.3088 0.3114
0.2916 0.2077 0.1995 0.2677 0.2546 0.2615 0.2420 0.2452 0.1813 0.1707
0.1715 0.1669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.24907882
Ewald energy TEWEN = 353470.79912950
-Hartree energ DENC = -403356.74989828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.79976594
PAW double counting = 61396.14170840 -59774.44491686
entropy T*S EENTRO = -0.00109336
eigenvalues EBANDS = -2559.84467204
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.10026456 eV
energy without entropy = -414.09917120 energy(sigma->0) = -414.09990011
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10610
total energy-change (2. order) :-0.3313431E-01 (-0.3487140E-04)
number of electron 674.0000010 magnetization 0.0697051
augmentation part 200.1855318 magnetization 0.0804525
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.015523 electrons x Angstroem
Tr[quadrupol] -14370.456827
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000007 eV
added-field ion interaction 1.057083 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15593E-01 rms(broyden)= 0.15593E-01
rms(prec ) = 0.17281E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5148
22.8559 10.6909 2.9395 2.9395 1.9813 1.9813 1.9136 1.9136 1.4569 1.4569
1.1922 0.9688 0.9688 0.8461 0.8461 0.6109 0.6109 0.6936 0.6936 0.6831
0.5480 0.5480 0.5091 0.5091 0.1143 0.4061 0.3551 0.3258 0.3089 0.3089
0.3106 0.2897 0.2077 0.1995 0.2678 0.2549 0.2534 0.2420 0.2451 0.1813
0.1707 0.1715 0.1669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.70939074
Ewald energy TEWEN = 353470.79912950
-Hartree energ DENC = -403356.90649467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.77803227
PAW double counting = 61395.75460869 -59774.05390321
entropy T*S EENTRO = -0.00112807
eigenvalues EBANDS = -2560.16366744
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.13339887 eV
energy without entropy = -414.13227080 energy(sigma->0) = -414.13302285
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10828
total energy-change (2. order) :-0.2010306E-01 (-0.2988385E-04)
number of electron 674.0000010 magnetization 0.0532961
augmentation part 200.1807456 magnetization 0.0516724
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.003163 electrons x Angstroem
Tr[quadrupol] -14370.481971
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.281476 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10415E-01 rms(broyden)= 0.10414E-01
rms(prec ) = 0.12603E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5155
22.8729 10.9545 3.0723 3.0723 1.9820 1.9820 2.0071 2.0071 1.4872 1.4872
1.2397 0.9761 0.9761 0.9509 0.9509 0.6109 0.6109 0.7004 0.7004 0.5472
0.5472 0.5939 0.5479 0.5390 0.5390 0.1143 0.3749 0.3542 0.3226 0.3088
0.3088 0.2984 0.2901 0.2077 0.1995 0.2673 0.2546 0.2420 0.2451 0.2486
0.1813 0.1707 0.1715 0.1669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.37083874
Ewald energy TEWEN = 353470.79912950
-Hartree energ DENC = -403359.92574659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.77922440
PAW double counting = 61393.70350606 -59771.97810514
entropy T*S EENTRO = -0.00109935
eigenvalues EBANDS = -2555.85188286
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.15350193 eV
energy without entropy = -414.15240259 energy(sigma->0) = -414.15313549
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10078
total energy-change (2. order) :-0.1295205E-01 (-0.1539588E-04)
number of electron 674.0000010 magnetization -0.0345619
augmentation part 200.1772824 magnetization -0.0352535
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.016500 electrons x Angstroem
Tr[quadrupol] -14370.541879
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000008 eV
added-field ion interaction -1.665204 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61596E-02 rms(broyden)= 0.61589E-02
rms(prec ) = 0.70211E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5326
23.2105 10.1168 2.5369 2.5369 1.8741 1.8741 2.1749 1.5424 1.5424 1.1310
1.1310 1.0232 1.0232 0.6827 0.6827 0.6647 0.6647 0.5957 0.5331 0.5331
0.4507 0.3905 0.1377 0.3546 0.3546 0.1666 0.1787 0.1787 0.1715 0.2001
0.2077 0.3165 0.2961 0.2855 0.2855 0.2664 0.2545 0.2417 0.2446 0.2480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.98710266
Ewald energy TEWEN = 353470.79912950
-Hartree energ DENC = -403363.04618644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.78175016
PAW double counting = 61392.21332504 -59770.47541587
entropy T*S EENTRO = -0.00104390
eigenvalues EBANDS = -2551.37574846
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.16645399 eV
energy without entropy = -414.16541009 energy(sigma->0) = -414.16610602
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11402
total energy-change (2. order) :-0.1216676E-01 (-0.2598159E-04)
number of electron 674.0000010 magnetization -0.0529196
augmentation part 200.1723477 magnetization -0.0381465
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.029197 electrons x Angstroem
Tr[quadrupol] -14370.749871
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000025 eV
added-field ion interaction -1.901167 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10145E-01 rms(broyden)= 0.10144E-01
rms(prec ) = 0.13650E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5417
23.2116 10.8650 2.8861 1.8736 1.8736 2.2236 2.2236 1.5366 1.5366 1.5601
1.0745 1.0745 1.0674 0.6884 0.6884 0.7845 0.6415 0.6415 0.5825 0.5825
0.5380 0.0952 0.3918 0.3596 0.3596 0.3302 0.1668 0.1802 0.1742 0.1714
0.1998 0.2077 0.3113 0.2883 0.2873 0.2810 0.2656 0.2546 0.2417 0.2463
0.2446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.75112313
Ewald energy TEWEN = 353470.79912950
-Hartree energ DENC = -403368.47806458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.79027824
PAW double counting = 61389.07201160 -59767.31411295
entropy T*S EENTRO = -0.00102310
eigenvalues EBANDS = -2545.74859589
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.17862074 eV
energy without entropy = -414.17759764 energy(sigma->0) = -414.17827971
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9470
total energy-change (2. order) :-0.6890721E-02 (-0.8484349E-05)
number of electron 674.0000010 magnetization -0.0327417
augmentation part 200.1716974 magnetization -0.0162330
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.038837 electrons x Angstroem
Tr[quadrupol] -14370.692290
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000044 eV
added-field ion interaction -3.340015 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52957E-02 rms(broyden)= 0.52947E-02
rms(prec ) = 0.60465E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5502
23.2021 11.3383 3.2332 1.8716 1.8716 2.3697 2.3697 1.4847 1.4847 1.5221
1.5221 1.0754 1.0754 0.6773 0.6773 0.7398 0.6803 0.6803 0.5474 0.5474
0.0873 0.5561 0.5248 0.3915 0.3608 0.3608 0.1805 0.1669 0.1720 0.1714
0.1996 0.2077 0.3223 0.3081 0.2980 0.2980 0.2798 0.2660 0.2545 0.2417
0.2447 0.2464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.31225578
Ewald energy TEWEN = 353470.79912950
-Hartree energ DENC = -403369.19678705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.78708388
PAW double counting = 61389.39158866 -59767.63889239
entropy T*S EENTRO = -0.00105970
eigenvalues EBANDS = -2543.58946345
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.18551146 eV
energy without entropy = -414.18445176 energy(sigma->0) = -414.18515823
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8909
total energy-change (2. order) :-0.3828627E-02 (-0.6372706E-05)
number of electron 674.0000010 magnetization -0.0185112
augmentation part 200.1707266 magnetization -0.0065244
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.047069 electrons x Angstroem
Tr[quadrupol] -14370.682734
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000065 eV
added-field ion interaction -4.469270 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69471E-02 rms(broyden)= 0.69468E-02
rms(prec ) = 0.10094E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5484
23.1964 11.6383 3.6687 2.4088 2.4088 1.8665 1.8665 1.5896 1.5896 1.4666
1.4666 1.1020 1.1020 0.6748 0.6748 0.7440 0.7440 0.7012 0.5960 0.5631
0.5631 0.5494 0.0828 0.3913 0.3625 0.3596 0.3596 0.1804 0.1669 0.1720
0.1713 0.1996 0.2077 0.3248 0.3091 0.2907 0.2907 0.2786 0.2660 0.2545
0.2417 0.2447 0.2464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.18297974
Ewald energy TEWEN = 353470.79912950
-Hartree energ DENC = -403370.41876843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.78806776
PAW double counting = 61389.47816803 -59767.72678118
entropy T*S EENTRO = -0.00109155
eigenvalues EBANDS = -2541.24167727
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.18934009 eV
energy without entropy = -414.18824854 energy(sigma->0) = -414.18897624
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7369
total energy-change (2. order) :-0.1744274E-02 (-0.2269382E-05)
number of electron 674.0000010 magnetization -0.0148970
augmentation part 200.1699456 magnetization -0.0064517
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.051471 electrons x Angstroem
Tr[quadrupol] -14370.708999
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000078 eV
added-field ion interaction -5.040832 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45298E-02 rms(broyden)= 0.45296E-02
rms(prec ) = 0.66593E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5371
23.1903 11.9126 3.8778 1.8623 1.8623 2.4870 2.2092 1.5254 1.5254 1.6062
1.6062 1.0670 1.0670 0.6875 0.6875 0.7956 0.7956 0.7324 0.5654 0.5654
0.5731 0.5731 0.0859 0.5206 0.3908 0.3628 0.3628 0.1668 0.1727 0.1714
0.1806 0.1997 0.2077 0.3304 0.3153 0.2943 0.2883 0.2883 0.2705 0.2638
0.2545 0.2417 0.2460 0.2446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.61140533
Ewald energy TEWEN = 353470.79912950
-Hartree energ DENC = -403371.57704942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.78982788
PAW double counting = 61389.35492259 -59767.60348145
entropy T*S EENTRO = -0.00110189
eigenvalues EBANDS = -2539.51537022
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.19108436 eV
energy without entropy = -414.18998247 energy(sigma->0) = -414.19071707
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6687
total energy-change (2. order) :-0.8540389E-03 (-0.1165093E-05)
number of electron 674.0000010 magnetization -0.0190480
augmentation part 200.1699143 magnetization -0.0123787
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.053969 electrons x Angstroem
Tr[quadrupol] -14370.726673
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000085 eV
added-field ion interaction -5.446454 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25406E-02 rms(broyden)= 0.25403E-02
rms(prec ) = 0.35874E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4485
18.6793 10.9929 3.6160 2.7110 1.6894 1.6894 1.9637 1.5972 1.5972 1.1399
1.1399 1.0707 0.8307 0.6517 0.6517 0.6757 0.5610 0.5610 0.5152 0.5152
0.0668 0.4163 0.3780 0.3615 0.3298 0.1668 0.1800 0.1705 0.1716 0.1996
0.3116 0.2935 0.2775 0.2621 0.2621 0.2666 0.2404 0.2436 0.2471 0.2471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.20577537
Ewald energy TEWEN = 353470.79912950
-Hartree energ DENC = -403372.28849939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.79054475
PAW double counting = 61389.21489850 -59767.46491545
entropy T*S EENTRO = -0.00109692
eigenvalues EBANDS = -2538.39840808
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.19193840 eV
energy without entropy = -414.19084148 energy(sigma->0) = -414.19157276
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6240
total energy-change (2. order) : 0.3866021E-04 (-0.4354510E-06)
number of electron 674.0000010 magnetization -0.0041625
augmentation part 200.1705546 magnetization 0.0029126
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.054997 electrons x Angstroem
Tr[quadrupol] -14370.743558
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000088 eV
added-field ion interaction -5.550261 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21570E-02 rms(broyden)= 0.21567E-02
rms(prec ) = 0.28393E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4420
18.5207 11.3447 3.6379 2.7081 1.7877 1.7877 2.0179 1.4883 1.4883 1.2554
1.2554 1.1130 0.8655 0.6436 0.6436 0.6736 0.6196 0.6196 0.5862 0.5122
0.5122 0.0688 0.3897 0.3650 0.3548 0.3282 0.1669 0.1806 0.1705 0.1716
0.1996 0.3080 0.2946 0.2774 0.2740 0.2655 0.2510 0.2397 0.2472 0.2459
0.2426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.10196554
Ewald energy TEWEN = 353470.79912950
-Hartree energ DENC = -403372.59335714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.79046179
PAW double counting = 61388.93016733 -59767.18158112
entropy T*S EENTRO = -0.00107410
eigenvalues EBANDS = -2537.98824486
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.19189974 eV
energy without entropy = -414.19082564 energy(sigma->0) = -414.19154171
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6453
total energy-change (2. order) :-0.4199643E-03 (-0.6507592E-06)
number of electron 674.0000010 magnetization -0.0033188
augmentation part 200.1707323 magnetization -0.0000537
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.057156 electrons x Angstroem
Tr[quadrupol] -14370.770782
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000096 eV
added-field ion interaction -5.597611 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19396E-02 rms(broyden)= 0.19393E-02
rms(prec ) = 0.26683E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4574
18.8962 11.4452 4.0697 2.6967 1.8205 1.8205 2.0486 1.5799 1.5799 1.2864
1.2864 1.1951 1.1951 0.8362 0.6452 0.6452 0.6602 0.5934 0.5934 0.5064
0.5064 0.0693 0.3946 0.3705 0.3597 0.3318 0.1669 0.1706 0.1717 0.1789
0.1994 0.2189 0.3101 0.2936 0.2936 0.2787 0.2657 0.2534 0.2466 0.2466
0.2423 0.2428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.05460842
Ewald energy TEWEN = 353470.79912950
-Hartree energ DENC = -403373.24377218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.79151926
PAW double counting = 61388.78746619 -59767.03879391
entropy T*S EENTRO = -0.00108354
eigenvalues EBANDS = -2537.29202677
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.19231971 eV
energy without entropy = -414.19123616 energy(sigma->0) = -414.19195852
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6477
total energy-change (2. order) :-0.2837001E-03 (-0.5348822E-06)
number of electron 674.0000010 magnetization 0.0021795
augmentation part 200.1706819 magnetization 0.0047170
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.059653 electrons x Angstroem
Tr[quadrupol] -14370.815765
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000104 eV
added-field ion interaction -5.664173 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82770E-03 rms(broyden)= 0.82703E-03
rms(prec ) = 0.10634E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4534
18.8820 11.4904 4.2946 2.6934 2.3091 1.8173 1.8173 1.7082 1.5377 1.5377
1.2521 1.2521 1.0938 0.6550 0.6550 0.7325 0.7325 0.7251 0.5601 0.5328
0.5328 0.0763 0.4413 0.3928 0.3606 0.3592 0.3292 0.1669 0.1703 0.1718
0.1787 0.3087 0.1996 0.2943 0.2777 0.2381 0.2381 0.2657 0.2376 0.2430
0.2430 0.2473 0.2432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.98803789
Ewald energy TEWEN = 353470.79912950
-Hartree energ DENC = -403374.14536548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.79291257
PAW double counting = 61388.43908560 -59766.68965733
entropy T*S EENTRO = -0.00108629
eigenvalues EBANDS = -2536.32629318
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.19260341 eV
energy without entropy = -414.19151712 energy(sigma->0) = -414.19224131
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5008
total energy-change (2. order) :-0.1124622E-03 (-0.1873387E-06)
number of electron 674.0000010 magnetization -0.0000746
augmentation part 200.1704511 magnetization 0.0007092
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.060739 electrons x Angstroem
Tr[quadrupol] -14370.837207
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000108 eV
added-field ion interaction -5.585999 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10901E-02 rms(broyden)= 0.10896E-02
rms(prec ) = 0.15019E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4491
18.8590 11.5041 4.5490 2.6707 1.8246 1.8246 2.1974 1.9746 1.4731 1.4731
1.3280 1.3280 1.1443 0.8250 0.7540 0.7540 0.6193 0.6193 0.6299 0.6299
0.5530 0.4949 0.4949 0.0662 0.3897 0.3657 0.3529 0.3272 0.1668 0.1704
0.1717 0.1799 0.3087 0.1995 0.2091 0.2944 0.2788 0.2657 0.2554 0.2554
0.2475 0.2454 0.2436 0.2436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.06620801
Ewald energy TEWEN = 353470.79912950
-Hartree energ DENC = -403374.53656075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.79378692
PAW double counting = 61388.43813694 -59766.68839197
entropy T*S EENTRO = -0.00109155
eigenvalues EBANDS = -2536.01456629
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.19271587 eV
energy without entropy = -414.19162432 energy(sigma->0) = -414.19235202
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5640
total energy-change (2. order) :-0.1736544E-03 (-0.1939286E-06)
number of electron 674.0000010 magnetization -0.0033685
augmentation part 200.1703523 magnetization -0.0027290
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.061675 electrons x Angstroem
Tr[quadrupol] -14370.872968
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000111 eV
added-field ion interaction -5.304064 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60593E-03 rms(broyden)= 0.60510E-03
rms(prec ) = 0.76105E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3645
14.1918 9.9485 4.6941 2.5959 2.5959 1.6038 1.6038 1.8911 1.8911 1.2301
1.2301 0.8960 0.7237 0.7237 0.8167 0.0590 0.5826 0.5826 0.5938 0.5549
0.5549 0.3897 0.3710 0.1667 0.1702 0.1717 0.1804 0.2163 0.3283 0.3224
0.3011 0.2947 0.2947 0.2920 0.2739 0.2664 0.2429 0.2429 0.2450 0.2470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.34813899
Ewald energy TEWEN = 353470.79912950
-Hartree energ DENC = -403374.97178581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.79448118
PAW double counting = 61388.32559268 -59766.57565103
entropy T*S EENTRO = -0.00108986
eigenvalues EBANDS = -2535.86233849
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.19288952 eV
energy without entropy = -414.19179967 energy(sigma->0) = -414.19252624
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5749
total energy-change (2. order) :-0.1517579E-03 (-0.2935022E-06)
number of electron 674.0000010 magnetization -0.0030886
augmentation part 200.1704522 magnetization -0.0020326
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.060059 electrons x Angstroem
Tr[quadrupol] -14371.043390
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000106 eV
added-field ion interaction -2.118822 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20817E-02 rms(broyden)= 0.20813E-02
rms(prec ) = 0.30814E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3580
14.1867 10.1211 4.6917 2.6305 2.6305 1.6055 1.6055 1.9591 1.9591 1.3614
1.1664 1.0140 0.7163 0.7163 0.8156 0.5937 0.5937 0.6212 0.6212 0.0311
0.5552 0.4853 0.3904 0.3716 0.1668 0.1704 0.1713 0.1801 0.2169 0.3276
0.3201 0.3038 0.2914 0.2914 0.2778 0.2740 0.2666 0.2427 0.2427 0.2467
0.2450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.53338709
Ewald energy TEWEN = 353470.79912950
-Hartree energ DENC = -403375.28852686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.79488442
PAW double counting = 61388.22726917 -59766.47743291
entropy T*S EENTRO = -0.00107823
eigenvalues EBANDS = -2538.73130678
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.19304128 eV
energy without entropy = -414.19196305 energy(sigma->0) = -414.19268187
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3336
total energy-change (2. order) :-0.6716370E-04 (-0.6034487E-07)
number of electron 674.0000010 magnetization -0.0029622
augmentation part 200.1704318 magnetization -0.0020465
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.059812 electrons x Angstroem
Tr[quadrupol] -14371.119275
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000105 eV
added-field ion interaction -0.682473 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15858E-02 rms(broyden)= 0.15855E-02
rms(prec ) = 0.23578E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3549
14.1887 10.0995 4.7148 2.6528 2.6528 2.0729 2.0729 1.6055 1.6055 1.5596
1.1506 1.1506 0.7176 0.7176 0.8183 0.7865 0.0304 0.5911 0.5911 0.6100
0.5477 0.5477 0.4450 0.3881 0.3620 0.1668 0.1704 0.1713 0.1801 0.2134
0.3277 0.3183 0.3038 0.2895 0.2895 0.2764 0.2764 0.2664 0.2426 0.2426
0.2449 0.2470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.96973694
Ewald energy TEWEN = 353470.79912950
-Hartree energ DENC = -403375.36959366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.79492143
PAW double counting = 61388.28178658 -59766.53235141
entropy T*S EENTRO = -0.00108125
eigenvalues EBANDS = -2540.08628990
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.19310844 eV
energy without entropy = -414.19202720 energy(sigma->0) = -414.19274803
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4245
total energy-change (2. order) :-0.4091469E-04 (-0.9685907E-07)
number of electron 674.0000010 magnetization -0.0031494
augmentation part 200.1704104 magnetization -0.0022898
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.060645 electrons x Angstroem
Tr[quadrupol] -14371.161286
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000108 eV
added-field ion interaction 0.031781 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24334E-03 rms(broyden)= 0.24098E-03
rms(prec ) = 0.27793E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3673
14.2025 10.1270 5.1106 3.0554 2.7524 2.1198 2.1198 1.6065 1.6065 1.6370
1.2455 1.2455 0.7206 0.7206 0.8434 0.8046 0.6641 0.5847 0.5847 0.6117
0.6117 0.0196 0.4397 0.4253 0.3861 0.3493 0.1668 0.1699 0.1713 0.1803
0.3270 0.3187 0.2140 0.3036 0.2908 0.2908 0.2746 0.2663 0.2497 0.2425
0.2425 0.2451 0.2469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.68398841
Ewald energy TEWEN = 353470.79912950
-Hartree energ DENC = -403375.47562191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.79499879
PAW double counting = 61388.31610043 -59766.56711821
entropy T*S EENTRO = -0.00108729
eigenvalues EBANDS = -2540.69417241
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.19314936 eV
energy without entropy = -414.19206207 energy(sigma->0) = -414.19278693
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4691
total energy-change (2. order) :-0.6097862E-04 (-0.1321015E-06)
number of electron 674.0000010 magnetization -0.0026251
augmentation part 200.1704159 magnetization -0.0017514
DIPCOR: dipole corrections for dipol
direction 3 min pos 242,
dipolmoment 0.000000 0.000000 -0.061878 electrons x Angstroem
Tr[quadrupol] -14371.179765
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000112 eV
added-field ion interaction 0.217047 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10532E-02 rms(broyden)= 0.10527E-02
rms(prec ) = 0.15498E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3575
14.2307 10.1639 5.3768 3.1782 2.6507 2.1439 2.1439 1.6013 1.6013 1.6379
1.2585 1.2585 0.7034 0.7034 0.8300 0.8035 0.7025 0.7025 0.5992 0.5992
0.0180 0.5541 0.4852 0.4852 0.3926 0.3832 0.1668 0.1699 0.1713 0.1803
0.3470 0.2116 0.3240 0.3133 0.3002 0.2872 0.2872 0.2758 0.2661 0.2422
0.2432 0.2441 0.2477 0.2466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.86924986
Ewald energy TEWEN = 353470.79912950
-Hartree energ DENC = -403375.62644417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.79508108
PAW double counting = 61388.31640163 -59766.56773483
entropy T*S EENTRO = -0.00109016
eigenvalues EBANDS = -2540.72843656
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.19321034 eV
energy without entropy = -414.19212017 energy(sigma->0) = -414.19284695
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3857
total energy-change (2. order) :-0.3589049E-04 (-0.8253184E-07)
number of electron 674.0000010 magnetization -0.0013724
augmentation part 200.1703874 magnetization -0.0006113
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.063222 electrons x Angstroem
Tr[quadrupol] -14371.068780
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000117 eV
added-field ion interaction -2.041800 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18174E-02 rms(broyden)= 0.18171E-02
rms(prec ) = 0.26986E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2404
12.1298 7.6770 4.8314 2.7656 1.9860 1.9860 1.4027 1.4027 1.3836 1.2135
1.2135 0.9202 0.9202 0.6479 0.6479 0.7242 0.7242 0.6518 0.6518 0.0127
0.4584 0.4584 0.3984 0.3739 0.3482 0.1666 0.1711 0.1808 0.3166 0.3037
0.2198 0.2933 0.2753 0.2660 0.2660 0.2377 0.2497 0.2497 0.2457 0.2435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.61039820
Ewald energy TEWEN = 353470.79912950
-Hartree energ DENC = -403375.69727015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.79518434
PAW double counting = 61388.31898395 -59766.57031170
entropy T*S EENTRO = -0.00109258
eigenvalues EBANDS = -2538.39890111
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.19324623 eV
energy without entropy = -414.19215364 energy(sigma->0) = -414.19288203
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2275
total energy-change (2. order) :-0.4192909E-05 (-0.3191723E-08)
number of electron 674.0000010 magnetization -0.0013724
augmentation part 200.1703874 magnetization -0.0006113
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.063660 electrons x Angstroem
Tr[quadrupol] -14371.012543
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000119 eV
added-field ion interaction -3.195571 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.45662550
Ewald energy TEWEN = 353470.79912950
-Hartree energ DENC = -403375.71497483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.79520587
PAW double counting = 61388.32107817 -59766.57233077
entropy T*S EENTRO = -0.00109291
eigenvalues EBANDS = -2537.22752426
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.19325042 eV
energy without entropy = -414.19215751 energy(sigma->0) = -414.19288612
--------------------------------------------------------------------------------------------------------
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 -73.8889 2 -73.8770 3 -73.8840 4 -73.8934 5 -73.8878
6 -73.8911 7 -73.8880 8 -73.8900 9 -73.8977 10 -73.8787
11 -73.8880 12 -73.8763 13 -73.8933 14 -73.8876 15 -73.8934
16 -73.8831 17 -74.4018 18 -74.4155 19 -74.3944 20 -74.4027
21 -74.3985 22 -74.4104 23 -74.3955 24 -74.4192 25 -74.4037
26 -74.4008 27 -74.4064 28 -74.3998 29 -74.4152 30 -74.4086
31 -74.4087 32 -74.4113 33 -74.4178 34 -74.3990 35 -74.4297
36 -74.4052 37 -74.4001 38 -74.3922 39 -74.4036 40 -74.4049
41 -74.4041 42 -74.4024 43 -74.4101 44 -74.4016 45 -74.3910
46 -74.4056 47 -74.4325 48 -74.3946 49 -73.8957 50 -73.8774
51 -73.9232 52 -73.8953 53 -73.9584 54 -73.8604 55 -73.9038
56 -73.8940 57 -73.8912 58 -73.8889 59 -73.8881 60 -73.9060
61 -73.8980 62 -73.9530 63 -73.8679 64 -73.8890 65 -38.6645
66 -38.5466 67 -39.3647 68 -39.9945 69 -75.0944 70 -76.1646
71 -77.2455 72 -76.1408 73 -95.0102
E-fermi : -0.2381 XC(G=0): -5.1495 alpha+bet : -5.3885
Fermi energy: -0.2380613856
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.4304 1.00000
2 -20.8982 1.00000
3 -20.5968 1.00000
4 -18.4115 1.00000
5 -11.5413 1.00000
6 -9.8357 1.00000
7 -8.8119 1.00000
8 -8.6792 1.00000
9 -8.4698 1.00000
10 -7.9975 1.00000
11 -7.9969 1.00000
12 -7.9952 1.00000
13 -7.9933 1.00000
14 -7.9920 1.00000
15 -7.9868 1.00000
16 -7.4448 1.00000
17 -7.3248 1.00000
18 -7.2895 1.00000
19 -7.0663 1.00000
20 -7.0642 1.00000
21 -7.0615 1.00000
22 -6.9257 1.00000
23 -6.9226 1.00000
24 -6.9217 1.00000
25 -6.9155 1.00000
26 -6.9067 1.00000
27 -6.9043 1.00000
28 -6.9019 1.00000
29 -6.9009 1.00000
30 -6.8998 1.00000
31 -6.7570 1.00000
32 -6.4617 1.00000
33 -6.4605 1.00000
34 -6.4584 1.00000
35 -6.1789 1.00000
36 -6.1663 1.00000
37 -6.1610 1.00000
38 -6.1599 1.00000
39 -6.1572 1.00000
40 -6.1558 1.00000
41 -6.1530 1.00000
42 -6.1503 1.00000
43 -6.1499 1.00000
44 -6.1479 1.00000
45 -6.1469 1.00000
46 -6.1433 1.00000
47 -6.1424 1.00000
48 -6.1373 1.00000
49 -6.1360 1.00000
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spin component 2
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338 -0.3875 1.00010
339 -0.3820 1.00018
340 -0.3706 1.00057
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345 -0.1238 -0.00287
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
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
-6.700 0.000 0.000 -0.012 -0.000 -6.797 0.000 0.000
0.000 -6.581 -0.001 -0.000 -0.011 0.000 -6.681 -0.001
0.000 -0.001 -6.574 0.000 0.000 0.000 -0.001 -6.674
-0.012 -0.000 0.000 -6.583 0.000 -0.012 -0.000 0.000
-0.000 -0.011 0.000 0.000 -6.700 -0.000 -0.010 0.000
-6.797 0.000 0.000 -0.012 -0.000 -6.877 0.000 0.000
0.000 -6.681 -0.001 -0.000 -0.010 0.000 -6.764 -0.001
0.000 -0.001 -6.674 0.000 0.000 0.000 -0.001 -6.758
-0.012 -0.000 0.000 -6.683 0.000 -0.012 -0.000 0.000
-0.000 -0.010 0.000 0.000 -6.797 -0.000 -0.010 0.000
0.000 0.001 -0.036 -0.000 0.000 0.000 0.001 -0.036
0.000 0.001 -0.054 -0.000 0.000 0.000 0.001 -0.053
0.000 -0.002 0.000 -0.000 0.001 0.000 -0.001 0.000
-0.000 -0.000 -0.006 0.000 0.000 -0.000 -0.000 -0.006
0.000 -0.000 -0.000 -0.002 0.000 0.000 -0.000 -0.000
0.000 -0.000 0.000 -0.000 0.001 0.000 0.000 0.000
-0.000 -0.000 -0.006 0.000 0.000 -0.000 -0.000 -0.005
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pseudopotential strength for first ion, spin component: 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.74128
E6 (eV) : -19.9626
E8 (eV) : -17.7787
% 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 389028.19765388321.13255************ -459.98385 -180.41061 7.37466
Hartree399266.18531398731.71012************ -286.37815 -174.65941 41.64749
E(xc) -2989.93107 -2990.48508 -3008.24661 -0.67904 -0.15960 -0.14696
Local ************************806336.33226 723.59350 359.53098 -56.85605
n-local 308.19148 304.75609 242.89212 -0.40998 2.94384 0.64664
augment 3336.01940 3338.01408 3449.76261 0.70047 -1.24152 -0.23029
Kinetic 9857.76009 9869.18536 10145.42487 22.38314 -6.14577 7.04471
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.68656 -39.61615 -26.39977 0.01058 -0.00909 0.05126
-------------------------------------------------------------------------------------
Total -68.99836 -63.68542 -6.67166 -0.76333 -0.15118 -0.46854
in kB -35.74509 -32.99268 -3.45630 -0.39545 -0.07832 -0.24273
external pressure = -24.06 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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-.362E+02 -.287E+02 -.261E+04 0.363E+02 0.287E+02 0.261E+04 -.430E-01 -.509E-01 0.996E+00 -.196E-02 0.187E-03 -.401E-01
-.135E+02 0.357E+02 -.244E+03 0.134E+02 -.353E+02 0.245E+03 0.285E+00 0.132E-01 0.209E+01 0.532E-04 -.822E-04 0.313E-02
-.348E+02 -.230E+02 -.244E+03 0.369E+02 0.241E+02 0.241E+03 -.163E+01 -.701E+00 0.504E+01 0.118E-03 0.104E-04 0.241E-02
-.300E+02 0.382E+02 -.312E+03 0.369E+02 -.419E+02 0.315E+03 -.655E+01 0.396E+01 -.300E+01 0.358E-03 -.248E-03 0.347E-02
0.223E+02 -.923E+02 -.332E+03 -.226E+02 0.100E+03 0.335E+03 0.369E+00 -.786E+01 -.291E+01 -.645E-04 0.551E-03 0.367E-02
-.684E+02 -.170E+03 -.167E+04 0.521E+02 0.174E+03 0.168E+04 0.156E+02 -.291E+01 -.141E+02 0.790E-03 0.341E-03 0.190E-01
0.167E+03 -.627E+01 -.181E+04 -.197E+03 -.139E+02 0.178E+04 0.294E+02 0.202E+02 0.225E+02 -.229E-03 -.292E-03 0.204E-01
-.230E+03 0.251E+03 -.162E+04 0.262E+03 -.279E+03 0.162E+04 -.318E+02 0.240E+02 0.351E+01 0.994E-03 -.781E-03 0.215E-01
0.257E+03 -.720E+01 -.166E+04 -.298E+03 0.149E+02 0.166E+04 0.437E+02 -.956E+01 -.432E-01 -.836E-03 -.258E-05 0.233E-01
-.107E+03 -.489E+02 -.177E+04 0.111E+03 0.557E+02 0.179E+04 -.559E+01 -.287E+01 -.154E+02 0.674E-03 -.444E-04 0.233E-01
-----------------------------------------------------------------------------------------------
-.437E+02 -.246E+02 0.648E+01 0.568E-12 -.405E-12 0.341E-11 0.437E+02 0.246E+02 -.130E+01 0.169E-02 -.651E-03 -.519E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00089 6.36636 0.02074 0.003780 -0.003450 -0.003296
9.61766 8.76692 0.01579 0.006327 -0.001253 0.004612
8.23206 6.36724 0.02291 -0.001776 -0.003882 -0.020728
6.84404 8.76714 0.02888 -0.000372 -0.001489 -0.008846
12.38548 3.96477 0.02176 0.006191 -0.002499 -0.005918
11.00302 1.56232 0.03108 0.000285 0.000453 -0.000682
9.61744 3.96487 0.02500 -0.001398 -0.003157 -0.013126
2.68811 1.56450 0.02031 -0.001983 0.005086 0.000615
15.15917 8.76665 0.03285 0.003461 -0.001671 -0.000894
13.77097 6.36790 0.01768 0.004060 -0.002392 -0.004803
12.38622 8.76617 0.02271 0.002706 -0.000097 0.007606
5.45828 6.36715 0.01887 0.001627 -0.006342 -0.012564
8.23029 1.56235 0.02739 0.000587 0.002250 -0.001578
6.84662 3.96360 0.02210 -0.003387 0.000452 -0.005627
5.45920 1.56312 0.02589 0.003365 0.000190 -0.005647
4.07237 3.96394 0.01759 0.004220 0.000603 -0.015546
12.38670 7.16130 2.31807 0.000771 -0.002804 -0.000880
11.00282 4.75730 2.31965 -0.006591 0.001805 -0.004932
9.61804 7.16403 2.31555 -0.006299 0.005212 -0.003461
13.77173 4.75970 2.30647 0.012963 0.004242 0.010568
11.00293 9.56057 2.32330 -0.006588 -0.002478 0.007514
4.07616 2.36063 2.31931 -0.004785 -0.003954 -0.018022
8.23439 9.56507 2.31550 -0.000635 -0.002080 0.000908
12.39122 2.35589 2.32141 0.006201 0.004133 0.002076
8.23186 4.75945 2.31444 -0.002364 0.010979 -0.009093
6.84239 7.16067 2.31596 0.004686 0.004418 0.000722
5.45820 4.75757 2.30719 -0.003965 0.011598 0.012946
15.15923 7.15908 2.31839 0.006917 -0.006271 0.004644
9.61864 2.35450 2.32270 0.001216 0.000311 -0.001803
13.77198 9.56013 2.32753 0.005773 0.000970 -0.002021
6.84536 2.35853 2.32273 -0.006558 -0.004903 -0.007964
16.54617 9.55413 2.33640 0.003758 -0.009488 0.004441
5.46173 3.15105 4.57546 -0.029492 -0.001628 -0.058160
4.06696 5.55096 4.55401 0.015343 0.004775 -0.006906
2.67985 3.15033 4.57075 0.023814 0.008066 0.003370
12.38266 5.54973 4.56990 0.000192 0.002098 -0.017732
6.84534 0.75493 4.58811 0.005935 0.005526 -0.017886
11.00097 7.95579 4.58277 0.001906 0.000853 -0.019817
4.07197 0.75799 4.58295 -0.001371 -0.003642 -0.019999
13.77316 7.96177 4.57809 -0.003336 -0.011806 -0.007263
9.62132 5.55218 4.56871 -0.008674 -0.000653 -0.019280
8.24164 3.14902 4.57160 -0.015585 0.014941 0.005749
6.84430 5.55528 4.55738 -0.003222 -0.015388 0.017446
11.00489 3.14318 4.58131 -0.019983 0.025742 -0.009993
8.22954 7.97118 4.56482 0.005034 -0.021475 -0.010280
1.29861 0.75350 4.58867 0.001244 -0.007002 -0.021475
5.45843 7.94894 4.59569 -0.001175 -0.018161 -0.005488
9.61864 0.75034 4.59285 -0.008415 0.003266 -0.016458
6.84676 3.93392 6.84093 0.044898 0.005983 0.092979
5.45296 1.53976 6.88610 0.017198 0.029701 -0.017633
4.04604 3.93523 6.83751 0.052759 -0.000138 0.005265
8.23029 1.54349 6.88903 -0.004748 0.040800 0.049622
5.45404 6.34590 6.85454 -0.021792 -0.055518 0.066879
15.15228 8.75209 6.89432 0.001620 0.000503 -0.007839
13.75273 6.35651 6.84088 -0.005930 0.002922 0.007908
12.38346 8.75279 6.88784 -0.003335 0.004763 -0.012153
2.67761 1.54335 6.88580 0.004221 -0.004550 -0.014726
12.37739 3.94766 6.87890 -0.005544 0.001721 -0.017151
10.99819 1.54621 6.89595 -0.005596 0.007157 -0.026143
9.62684 3.94680 6.87505 -0.122724 -0.015801 0.151569
9.61580 8.75637 6.88318 -0.004466 -0.008767 -0.026825
8.24597 6.37178 6.82435 -0.063768 -0.135883 0.209440
6.84550 8.75620 6.88951 -0.000127 -0.007142 -0.031950
11.00075 6.35361 6.88202 0.008312 -0.001024 -0.042960
8.35439 3.56202 9.45042 0.163963 0.472004 2.660682
8.13756 5.34310 8.72897 0.493868 0.343770 1.375740
5.53189 4.84504 9.58464 0.332402 0.293805 0.368950
4.72293 6.20082 9.56764 0.126402 0.041220 0.265824
7.77660 5.18852 9.70383 -0.714093 0.780245 -2.152466
4.74183 5.29443 9.21860 -0.466207 0.000374 -0.568829
8.64304 3.42646 10.73067 0.621429 -3.835505 -2.489617
6.28266 4.60625 11.37089 1.943793 -1.857993 0.781887
7.77179 4.39031 11.44697 -2.386945 3.917350 -0.333502
-----------------------------------------------------------------------------------
total drift: -0.000226 0.000026 -0.012373
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -451.9345298360 eV
energy without entropy= -451.9334369219 energy(sigma->0) = -451.93416553
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.197 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 0.272 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 7.201 7.840
46 0.365 0.273 7.198 7.836
47 0.365 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 0.213 7.210 7.790
52 0.375 0.216 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 7.792
60 0.375 0.218 7.206 7.799
61 0.376 0.215 7.202 7.793
62 0.381 0.226 7.211 7.817
63 0.374 0.213 7.206 7.792
64 0.375 0.214 7.204 7.793
65 0.749 0.303 0.144 1.196
66 1.077 0.625 0.292 1.994
67 1.152 0.659 0.353 2.164
68 1.179 0.631 0.354 2.164
69 0.152 0.627 0.000 0.779
70 0.147 0.641 0.000 0.788
71 0.154 0.629 0.000 0.783
72 0.155 0.618 0.000 0.774
73 0.525 0.666 0.100 1.291
--------------------------------------------------
tot 28.97 21.01 462.08 512.06
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): 5717.400
User time (sec): 4529.432
System time (sec): 1187.967
Elapsed time (sec): 5729.601
Maximum memory used (kb): 215048.
Average memory used (kb): N/A
Minor page faults: 184330
Major page faults: 9
Voluntary context switches: 3643