iterations/neb1_max2_image01_iter9_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 2024.09.27 02:55:47
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- 10 2.77 3 2.77 11 2.77 2 2.77 7 2.77 5 2.77 19 2.79 17 2.80
18 2.80
2 0.411 0.913 0.000- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80
21 2.81
3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.78 14 2.78 26 2.79 25 2.80
19 2.80
4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 8 2.77 3 2.77 2 2.77 26 2.79 23 2.80
32 2.80
5 0.911 0.413 0.001- 7 2.77 6 2.77 8 2.77 16 2.77 10 2.77 1 2.77 18 2.79 20 2.79
24 2.81
6 0.911 0.163 0.001- 4 2.77 9 2.77 5 2.77 8 2.77 7 2.77 13 2.77 29 2.79 32 2.80
24 2.80
7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 3 2.77 13 2.78 25 2.79 18 2.80
29 2.80
8 0.161 0.163 0.001- 16 2.77 15 2.77 2 2.77 5 2.77 6 2.77 4 2.77 23 2.79 24 2.80
22 2.81
9 0.911 0.913 0.001- 13 2.77 6 2.77 12 2.77 11 2.77 10 2.77 4 2.77 28 2.79 30 2.80
32 2.80
10 0.911 0.663 0.000- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 28 2.80 17 2.80
20 2.80
11 0.661 0.913 0.001- 10 2.77 2 2.77 1 2.77 13 2.77 15 2.77 9 2.77 21 2.80 17 2.80
30 2.80
12 0.161 0.663 0.000- 9 2.77 4 2.77 10 2.77 16 2.77 3 2.78 14 2.78 26 2.79 28 2.80
27 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 2.78 29 2.80 31 2.80
30 2.80
14 0.411 0.413 0.001- 15 2.77 7 2.77 13 2.77 16 2.77 3 2.78 12 2.78 27 2.79 25 2.79
31 2.81
15 0.411 0.163 0.001- 8 2.77 2 2.77 11 2.77 13 2.77 14 2.77 16 2.77 31 2.80 21 2.80
22 2.80
16 0.161 0.413 0.001- 8 2.77 15 2.77 5 2.77 14 2.77 12 2.77 10 2.78 27 2.79 20 2.79
22 2.81
17 0.745 0.746 0.080- 40 2.77 19 2.77 36 2.77 21 2.77 28 2.77 30 2.77 38 2.77 18 2.77
20 2.77 1 2.80 10 2.80 11 2.80
18 0.745 0.496 0.080- 41 2.75 36 2.76 20 2.77 17 2.77 25 2.77 24 2.77 29 2.77 44 2.77
19 2.78 5 2.79 7 2.80 1 2.80
19 0.495 0.746 0.080- 45 2.76 41 2.76 21 2.77 17 2.77 23 2.77 38 2.77 26 2.78 25 2.78
18 2.78 1 2.79 3 2.80 2 2.80
20 0.995 0.496 0.080- 34 2.75 24 2.77 18 2.77 36 2.77 28 2.77 22 2.77 17 2.77 27 2.77
35 2.78 16 2.79 5 2.79 10 2.80
21 0.495 0.996 0.080- 19 2.77 30 2.77 23 2.77 38 2.77 17 2.77 37 2.77 31 2.77 22 2.77
39 2.77 15 2.80 11 2.80 2 2.81
22 0.245 0.246 0.080- 27 2.76 31 2.76 35 2.76 33 2.76 39 2.77 23 2.77 24 2.77 20 2.77
21 2.77 15 2.80 16 2.81 8 2.81
23 0.245 0.997 0.080- 45 2.75 24 2.76 21 2.77 22 2.77 19 2.77 32 2.78 39 2.78 26 2.78
46 2.78 8 2.79 4 2.80 2 2.80
24 0.995 0.246 0.080- 44 2.75 23 2.76 20 2.77 35 2.77 46 2.77 22 2.77 18 2.77 32 2.78
29 2.78 8 2.80 6 2.80 5 2.81
25 0.495 0.496 0.079- 43 2.75 41 2.77 42 2.77 31 2.77 18 2.77 29 2.77 27 2.77 19 2.78
26 2.78 7 2.79 14 2.79 3 2.80
26 0.244 0.746 0.079- 43 2.75 45 2.77 32 2.77 28 2.77 27 2.77 47 2.77 19 2.78 25 2.78
23 2.78 4 2.79 3 2.79 12 2.79
27 0.245 0.496 0.079- 43 2.75 34 2.76 22 2.76 31 2.77 20 2.77 25 2.77 26 2.77 28 2.77
33 2.79 16 2.79 14 2.79 12 2.80
28 0.995 0.746 0.079- 34 2.76 20 2.77 17 2.77 47 2.77 26 2.77 40 2.77 30 2.77 32 2.77
27 2.77 9 2.79 10 2.80 12 2.80
29 0.745 0.246 0.080- 42 2.75 44 2.77 32 2.77 30 2.77 25 2.77 18 2.77 31 2.77 48 2.78
24 2.78 6 2.79 13 2.80 7 2.80
30 0.744 0.996 0.080- 40 2.76 21 2.77 31 2.77 37 2.77 17 2.77 29 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- 42 2.75 22 2.76 27 2.77 33 2.77 30 2.77 25 2.77 21 2.77 29 2.77
37 2.77 15 2.80 13 2.80 14 2.81
32 0.995 0.996 0.080- 47 2.75 48 2.77 29 2.77 26 2.77 46 2.77 28 2.77 30 2.77 23 2.78
24 2.78 6 2.80 4 2.80 9 2.80
33 0.329 0.329 0.158- 49 2.75 22 2.76 37 2.77 31 2.77 39 2.77 34 2.77 43 2.77 35 2.77
42 2.78 27 2.79 51 2.80 50 2.81
34 0.078 0.579 0.157- 20 2.75 28 2.76 27 2.76 35 2.77 36 2.77 33 2.77 40 2.78 53 2.78
43 2.78 47 2.78 55 2.80 51 2.81
35 0.079 0.329 0.158- 22 2.76 44 2.76 39 2.77 34 2.77 46 2.77 24 2.77 36 2.77 33 2.77
51 2.77 20 2.78 58 2.80 57 2.81
36 0.828 0.578 0.157- 41 2.76 18 2.76 17 2.77 20 2.77 34 2.77 35 2.77 44 2.77 38 2.78
55 2.78 40 2.78 64 2.81 58 2.81
37 0.578 0.079 0.158- 40 2.77 39 2.77 38 2.77 33 2.77 30 2.77 21 2.77 42 2.77 31 2.77
48 2.78 52 2.79 56 2.80 50 2.80
38 0.578 0.829 0.158- 21 2.77 41 2.77 37 2.77 17 2.77 45 2.77 40 2.77 39 2.77 19 2.77
36 2.78 64 2.80 61 2.80 56 2.81
39 0.328 0.080 0.158- 45 2.76 35 2.77 22 2.77 37 2.77 46 2.77 33 2.77 21 2.77 38 2.77
23 2.78 61 2.80 50 2.80 57 2.81
40 0.828 0.830 0.157- 30 2.76 48 2.77 37 2.77 17 2.77 47 2.77 28 2.77 38 2.77 34 2.78
55 2.78 36 2.78 54 2.81 56 2.81
41 0.579 0.579 0.157- 18 2.75 36 2.76 62 2.76 19 2.76 25 2.77 38 2.77 43 2.78 42 2.78
44 2.78 60 2.79 45 2.80 64 2.82
42 0.579 0.328 0.157- 29 2.75 31 2.75 48 2.76 25 2.77 44 2.77 37 2.77 41 2.78 33 2.78
49 2.78 43 2.78 60 2.79 52 2.82
43 0.328 0.580 0.156- 25 2.75 26 2.75 27 2.75 33 2.77 41 2.78 47 2.78 34 2.78 45 2.78
42 2.78 53 2.79 62 2.79 49 2.80
44 0.830 0.328 0.157- 46 2.75 24 2.75 35 2.76 48 2.76 29 2.77 60 2.77 36 2.77 42 2.77
18 2.77 41 2.78 58 2.81 59 2.82
45 0.327 0.831 0.157- 23 2.75 46 2.75 62 2.76 39 2.76 19 2.76 26 2.77 47 2.77 38 2.77
43 2.78 41 2.80 63 2.82 61 2.83
46 0.078 0.080 0.158- 44 2.75 45 2.75 35 2.77 39 2.77 47 2.77 24 2.77 32 2.77 48 2.77
23 2.78 63 2.80 57 2.80 59 2.81
47 0.078 0.830 0.157- 53 2.75 32 2.75 48 2.76 46 2.77 45 2.77 40 2.77 28 2.77 26 2.77
43 2.78 34 2.78 63 2.81 54 2.82
48 0.828 0.079 0.158- 47 2.76 42 2.76 44 2.76 40 2.77 32 2.77 46 2.77 30 2.77 29 2.78
37 2.78 52 2.79 54 2.80 59 2.80
49 0.412 0.412 0.235- 33 2.75 66 2.75 52 2.78 50 2.78 42 2.78 53 2.79 51 2.79 43 2.80
60 2.80 62 2.82
50 0.412 0.161 0.237- 61 2.75 56 2.76 57 2.77 52 2.78 49 2.78 51 2.80 39 2.80 37 2.80
33 2.81
51 0.159 0.413 0.236- 58 2.75 57 2.77 55 2.77 35 2.77 49 2.79 50 2.80 53 2.80 33 2.80
34 2.81
52 0.662 0.162 0.237- 54 2.76 56 2.77 59 2.77 49 2.78 50 2.78 60 2.79 48 2.79 37 2.79
42 2.82
53 0.161 0.664 0.235- 47 2.75 68 2.75 54 2.76 63 2.76 34 2.78 43 2.79 55 2.79 49 2.79
62 2.80 51 2.80
54 0.911 0.913 0.237- 52 2.76 53 2.76 59 2.77 56 2.77 55 2.77 63 2.78 48 2.80 40 2.81
47 2.82
55 0.910 0.663 0.236- 64 2.75 56 2.76 54 2.77 51 2.77 58 2.78 40 2.78 36 2.78 53 2.79
34 2.80
56 0.661 0.912 0.237- 55 2.76 50 2.76 64 2.77 52 2.77 61 2.77 54 2.77 37 2.80 38 2.81
40 2.81
57 0.161 0.162 0.237- 63 2.76 61 2.76 59 2.77 51 2.77 50 2.77 58 2.77 46 2.80 39 2.81
35 2.81
58 0.911 0.412 0.237- 60 2.74 51 2.75 59 2.77 64 2.77 57 2.77 55 2.78 35 2.80 44 2.81
36 2.81
59 0.912 0.162 0.237- 60 2.76 63 2.76 57 2.77 54 2.77 52 2.77 58 2.77 48 2.80 46 2.81
44 2.82
60 0.664 0.412 0.235- 58 2.74 59 2.76 64 2.77 44 2.77 41 2.79 52 2.79 42 2.79 49 2.80
62 2.81
61 0.411 0.913 0.237- 62 2.74 50 2.75 57 2.76 56 2.77 63 2.77 64 2.78 39 2.80 38 2.80
45 2.83
62 0.412 0.666 0.234- 66 2.24 61 2.74 64 2.75 45 2.76 63 2.76 41 2.76 43 2.79 53 2.80
60 2.81 49 2.82
63 0.161 0.913 0.237- 57 2.76 62 2.76 59 2.76 53 2.76 61 2.77 54 2.78 46 2.80 47 2.81
45 2.82
64 0.662 0.663 0.237- 62 2.75 55 2.75 56 2.77 60 2.77 58 2.77 61 2.78 38 2.80 36 2.81
41 2.82
65 0.542 0.400 0.320- 69 0.97 66 1.64
66 0.450 0.562 0.303- 69 1.06 65 1.64 62 2.24 49 2.75
67 0.253 0.500 0.326- 70 0.99 68 1.57
68 0.104 0.634 0.325- 70 0.99 67 1.57 53 2.75
69 0.447 0.478 0.319- 65 0.97 66 1.06
70 0.152 0.532 0.322- 68 0.99 67 0.99
71 0.599 0.388 0.381-
72 0.327 0.522 0.399-
73 0.472 0.406 0.406-
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
11.086899180 0.000000000 0.000000000 0.090196545 -0.052074996 0.000000000
5.543449320 9.601536500 0.000000000 0.000000000 0.104149997 0.000000000
0.000000000 0.000000000 29.052411640 0.000000000 0.000000000 0.034420550
length of vectors
11.086899180 11.086899184 29.052411640 0.104149997 0.104149997 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660945280 0.663150120 0.000635560
0.411154050 0.913080680 0.000448950
0.411139110 0.663173980 0.000564840
0.160884030 0.913217650 0.000694260
0.911011620 0.412964770 0.000702840
0.911339790 0.162790790 0.000976300
0.661247540 0.412930820 0.000685460
0.161255650 0.163158670 0.000814740
0.910908580 0.913082110 0.000817970
0.910680230 0.663188930 0.000498830
0.660990510 0.912933300 0.000670290
0.160848360 0.663161870 0.000391980
0.661224950 0.162629090 0.000839880
0.411298590 0.412779600 0.000553470
0.411151040 0.162886360 0.000967210
0.161129150 0.412809040 0.000693410
0.744574940 0.745991830 0.079757460
0.745063520 0.495748590 0.079642300
0.494734610 0.746319890 0.079552190
0.994679250 0.495960130 0.079503560
0.494852560 0.995876350 0.079902990
0.245269930 0.246448990 0.080225090
0.244762750 0.996703580 0.079547480
0.995467220 0.245995470 0.079952430
0.494991920 0.495787650 0.079329510
0.244439140 0.746167380 0.079252910
0.244857990 0.495757530 0.079324930
0.994532440 0.745878470 0.079483340
0.745068600 0.245582030 0.079740970
0.744473970 0.995957740 0.079975450
0.494689260 0.245990710 0.079924850
0.994777630 0.995933590 0.080043520
0.328672860 0.329325810 0.157914450
0.077888840 0.578868300 0.156694810
0.078602590 0.328950460 0.157810450
0.828222530 0.578476870 0.157326760
0.578028210 0.078999940 0.157882600
0.578089390 0.829157200 0.157665790
0.328060330 0.079564420 0.157819990
0.827883330 0.829722410 0.157414270
0.579100380 0.578908920 0.156866440
0.579448390 0.328410370 0.156985260
0.328454850 0.579605100 0.156289440
0.829908620 0.327628300 0.157303460
0.326912580 0.831448710 0.156665290
0.078232810 0.079511870 0.157853540
0.077811050 0.829859390 0.157254560
0.828498240 0.078958240 0.157848790
0.411636160 0.411755850 0.235018330
0.411622200 0.161070830 0.237214090
0.159109630 0.412794290 0.236361960
0.662102120 0.161523780 0.236768680
0.160805730 0.664189620 0.234548540
0.911088570 0.912559350 0.237072150
0.909692510 0.663349680 0.235620820
0.661370870 0.912375350 0.237078610
0.161355400 0.161878420 0.237240540
0.911282900 0.412090700 0.236853170
0.911834880 0.161798980 0.237230380
0.664238200 0.411939570 0.235354040
0.411392600 0.913243180 0.236886950
0.412036160 0.666142320 0.234170170
0.161420240 0.913195650 0.236832950
0.661756280 0.662694440 0.236822830
0.542062360 0.399978580 0.319912470
0.449968010 0.562240480 0.302930730
0.252522280 0.500183720 0.326304640
0.103914970 0.634217280 0.324766550
0.447269580 0.477651920 0.318984280
0.152051920 0.531532920 0.322125220
0.598578650 0.387948870 0.380695930
0.326598770 0.522318620 0.399295560
0.472193970 0.406211040 0.405980920
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)
0.030065515 -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 0.970586
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
11.086899180 0.000000000 0.000000000 0.090196545 -0.052074996 0.000000000
5.543449320 9.601536500 0.000000000 0.000000000 0.104149997 0.000000000
0.000000000 0.000000000 29.052411640 0.000000000 0.000000000 0.034420550
length of vectors
11.086899180 11.086899184 29.052411640 0.104149997 0.104149997 0.034420550
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006551 -0.01735833 0.00000000 0.222
0.03006551 0.01735833 0.00000000 0.222
0.00000000 0.03471667 0.00000000 0.222
-0.03006551 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)
0.66094528 0.66315012 0.00063556
0.41115405 0.91308068 0.00044895
0.41113911 0.66317398 0.00056484
0.16088403 0.91321765 0.00069426
0.91101162 0.41296477 0.00070284
0.91133979 0.16279079 0.00097630
0.66124754 0.41293082 0.00068546
0.16125565 0.16315867 0.00081474
0.91090858 0.91308211 0.00081797
0.91068023 0.66318893 0.00049883
0.66099051 0.91293330 0.00067029
0.16084836 0.66316187 0.00039198
0.66122495 0.16262909 0.00083988
0.41129859 0.41277960 0.00055347
0.41115104 0.16288636 0.00096721
0.16112915 0.41280904 0.00069341
0.74457494 0.74599183 0.07975746
0.74506352 0.49574859 0.07964230
0.49473461 0.74631989 0.07955219
0.99467925 0.49596013 0.07950356
0.49485256 0.99587635 0.07990299
0.24526993 0.24644899 0.08022509
0.24476275 0.99670358 0.07954748
0.99546722 0.24599547 0.07995243
0.49499192 0.49578765 0.07932951
0.24443914 0.74616738 0.07925291
0.24485799 0.49575753 0.07932493
0.99453244 0.74587847 0.07948334
0.74506860 0.24558203 0.07974097
0.74447397 0.99595774 0.07997545
0.49468926 0.24599071 0.07992485
0.99477763 0.99593359 0.08004352
0.32867286 0.32932581 0.15791445
0.07788884 0.57886830 0.15669481
0.07860259 0.32895046 0.15781045
0.82822253 0.57847687 0.15732676
0.57802821 0.07899994 0.15788260
0.57808939 0.82915720 0.15766579
0.32806033 0.07956442 0.15781999
0.82788333 0.82972241 0.15741427
0.57910038 0.57890892 0.15686644
0.57944839 0.32841037 0.15698526
0.32845485 0.57960510 0.15628944
0.82990862 0.32762830 0.15730346
0.32691258 0.83144871 0.15666529
0.07823281 0.07951187 0.15785354
0.07781105 0.82985939 0.15725456
0.82849824 0.07895824 0.15784879
0.41163616 0.41175585 0.23501833
0.41162220 0.16107083 0.23721409
0.15910963 0.41279429 0.23636196
0.66210212 0.16152378 0.23676868
0.16080573 0.66418962 0.23454854
0.91108857 0.91255935 0.23707215
0.90969251 0.66334968 0.23562082
0.66137087 0.91237535 0.23707861
0.16135540 0.16187842 0.23724054
0.91128290 0.41209070 0.23685317
0.91183488 0.16179898 0.23723038
0.66423820 0.41193957 0.23535404
0.41139260 0.91324318 0.23688695
0.41203616 0.66614232 0.23417017
0.16142024 0.91319565 0.23683295
0.66175628 0.66269444 0.23682283
0.54206236 0.39997858 0.31991247
0.44996801 0.56224048 0.30293073
0.25252228 0.50018372 0.32630464
0.10391497 0.63421728 0.32476655
0.44726958 0.47765192 0.31898428
0.15205192 0.53153292 0.32212522
0.59857865 0.38794887 0.38069593
0.32659877 0.52231862 0.39929556
0.47219397 0.40621104 0.40598092
position of ions in cartesian coordinates (Angst):
11.00397276 6.36726008 0.01846455
9.62003997 8.76697748 0.01304308
8.23452921 6.36748917 0.01640996
6.84608078 8.76829260 0.02016993
12.38954326 3.96509631 0.02041920
11.00635486 1.56304171 0.02836387
9.62024588 3.96477034 0.01991427
2.69228695 1.56657393 0.02367016
15.16077599 8.76699121 0.02376400
13.77297412 6.36763272 0.01449221
12.38913462 8.76556240 0.01947354
5.45951377 6.36737290 0.01138796
8.23246047 1.56148914 0.02440054
6.84824879 3.96331840 0.01607964
5.46134241 1.56395933 0.02809978
4.07480863 3.96360107 0.02014523
12.39039519 7.16266778 2.31714656
11.00860131 4.75994818 2.31380088
9.62225923 7.16581766 2.31118297
13.77723841 4.76197929 2.30977015
11.00697052 9.56194312 2.32137456
4.08546047 2.36628897 2.33073234
8.23883572 9.56988580 2.31104613
12.40030813 2.36193448 2.32281091
8.23629922 4.76032322 2.30471358
6.84641316 7.16435333 2.30248816
5.46292259 4.76003402 2.30458052
15.16102039 7.16157935 2.30918271
9.62187199 2.35796482 2.31666749
13.77494910 9.56272459 2.32347969
6.84820699 2.36188878 2.32200964
16.54990667 9.56249272 2.32545729
5.46956380 3.16203379 4.58779561
4.07247280 5.55802511 4.55236212
2.69497919 3.15842985 4.58477415
12.38917690 5.55426678 4.57072179
6.84647265 0.75852081 4.58687029
11.00560970 7.96118312 4.58057143
4.07823313 0.76394068 4.58505131
13.77818314 7.96661000 4.57326417
9.62957979 5.55841513 4.55734839
8.24481212 3.15324415 4.56080039
6.85455730 5.56509952 4.54058515
11.01730408 3.14573508 4.57004487
8.23354060 7.98318514 4.55150449
1.30812930 0.76343612 4.58602602
5.46296674 7.96792522 4.56862421
9.62317746 0.75812042 4.58588802
6.84631629 3.95348882 6.82784927
5.45650181 1.54652745 6.89164139
4.05233665 3.96345944 6.86688496
8.23605834 1.55087647 6.87870115
5.46473841 6.37724088 6.81420073
15.15987363 8.76197191 6.88751769
13.76291448 6.36917616 6.84535305
12.39025867 8.76020522 6.88770537
2.68629587 1.55428156 6.89240983
12.38770555 3.95670390 6.88115579
11.00634583 1.55351881 6.89211465
9.64790808 3.95525282 6.83760245
9.62358556 8.76853773 6.88213718
8.26092956 6.39598980 6.80320817
6.85190373 8.76808137 6.88056835
11.01043820 6.36288485 6.88027434
8.22705172 3.84040894 9.29422877
8.10550157 5.39837249 8.80086827
5.57243216 4.80253224 9.47993672
4.66784615 6.08946036 9.43525150
7.60667195 4.58619234 9.26726261
4.63231011 5.10353273 9.35851449
8.78695604 3.72490524 11.06013487
6.51641443 5.01506129 11.60049898
7.48697725 3.90025013 11.79472481
--------------------------------------------------------------------------------------------------------
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 4628 (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 : 8992
total energy-change (2. order) : 0.4219311E+04 (-0.2537967E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem
Tr[quadrupol] -14394.907650
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005136 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741747
Ewald energy TEWEN = 352719.54444342
-Hartree energ DENC = -403213.54595879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.18318282
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00061530
eigenvalues EBANDS = 2472.66839136
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4219.31064859 eV
energy without entropy = 4219.31003330 energy(sigma->0) = 4219.31044350
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10984
total energy-change (2. order) :-0.4322864E+04 (-0.3920653E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem
Tr[quadrupol] -14394.907650
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005136 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741747
Ewald energy TEWEN = 352719.54444342
-Hartree energ DENC = -403213.54595879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.18318282
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00477207
eigenvalues EBANDS = -1850.19005694
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -103.55318707 eV
energy without entropy = -103.54841501 energy(sigma->0) = -103.55159638
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10232
total energy-change (2. order) :-0.3234313E+03 (-0.3018075E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem
Tr[quadrupol] -14394.907650
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005136 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741747
Ewald energy TEWEN = 352719.54444342
-Hartree energ DENC = -403213.54595879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.18318282
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00961903
eigenvalues EBANDS = -2173.63572060
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.98445963 eV
energy without entropy = -426.99407866 energy(sigma->0) = -426.98766597
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10752
total energy-change (2. order) :-0.8542900E+01 (-0.8438360E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem
Tr[quadrupol] -14394.907650
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005136 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741747
Ewald energy TEWEN = 352719.54444342
-Hartree energ DENC = -403213.54595879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.18318282
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01112902
eigenvalues EBANDS = -2182.18013048
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.52735952 eV
energy without entropy = -435.53848854 energy(sigma->0) = -435.53106919
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11112
total energy-change (2. order) :-0.2932255E+00 (-0.2924395E+00)
number of electron 674.0000009 magnetization 69.8696874
augmentation part 188.2739941 magnetization 53.6338899
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem
Tr[quadrupol] -14394.907650
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005136 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98038E+01 rms(broyden)= 0.98033E+01
rms(prec ) = 0.98822E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741747
Ewald energy TEWEN = 352719.54444342
-Hartree energ DENC = -403213.54595879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.18318282
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01115954
eigenvalues EBANDS = -2182.47338650
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.82058502 eV
energy without entropy = -435.83174456 energy(sigma->0) = -435.82430487
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9685
total energy-change (2. order) : 0.4549622E+02 (-0.1106848E+02)
number of electron 674.0000009 magnetization 67.3560497
augmentation part 199.4533328 magnetization 50.8794442
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.908774 electrons x Angstroem
Tr[quadrupol] -14381.521796
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.024161 eV
added-field ion interaction 10.345454 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73816E+01 rms(broyden)= 0.73808E+01
rms(prec ) = 0.79886E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8591
0.8591
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.97357426
Ewald energy TEWEN = 352719.54444342
-Hartree energ DENC = -402363.78194311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.51529793
PAW double counting = 51941.10081179 -50233.05971207
entropy T*S EENTRO = 0.00638120
eigenvalues EBANDS = -2911.57385247
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.32436574 eV
energy without entropy = -390.33074694 energy(sigma->0) = -390.32649281
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11342
total energy-change (2. order) :-0.4232540E+03 (-0.4356583E+02)
number of electron 674.0000008 magnetization 65.9202487
augmentation part 181.6140332 magnetization 45.5744074
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -6.645886 electrons x Angstroem
Tr[quadrupol] -14401.953046
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.292123 eV
added-field ion interaction -75.656531 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15092E+02 rms(broyden)= 0.15091E+02
rms(prec ) = 0.20454E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5710
1.0069 0.1351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1276.70362733
Ewald energy TEWEN = 352719.54444342
-Hartree energ DENC = -403158.47101760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.16569771
PAW double counting = 55427.66445751 -53749.23868980
entropy T*S EENTRO = 0.00047661
eigenvalues EBANDS = -2415.89799436
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -813.57836587 eV
energy without entropy = -813.57884247 energy(sigma->0) = -813.57852473
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9953
total energy-change (2. order) : 0.3239434E+03 (-0.1051072E+02)
number of electron 674.0000009 magnetization 62.8735168
augmentation part 195.0630591 magnetization 51.3968224
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 1.448214 electrons x Angstroem
Tr[quadrupol] -14398.462900
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.061357 eV
added-field ion interaction 33.770052 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89889E+01 rms(broyden)= 0.89885E+01
rms(prec ) = 0.10108E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6065
1.3462 0.3167 0.1565
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1387.36097643
Ewald energy TEWEN = 352719.54444342
-Hartree energ DENC = -402982.24753999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.70663258
PAW double counting = 57250.38192097 -55595.52017169
entropy T*S EENTRO = 0.00661678
eigenvalues EBANDS = -2354.81846464
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -489.63495282 eV
energy without entropy = -489.64156960 energy(sigma->0) = -489.63715841
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10208
total energy-change (2. order) : 0.6651214E+02 (-0.6835626E+01)
number of electron 674.0000009 magnetization 59.8364879
augmentation part 200.0519108 magnetization 50.8019894
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.674997 electrons x Angstroem
Tr[quadrupol] -14376.425341
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013329 eV
added-field ion interaction -19.767711 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60946E+01 rms(broyden)= 0.60943E+01
rms(prec ) = 0.83337E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7163
1.7129 0.6947 0.3386 0.1190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.87124163
Ewald energy TEWEN = 352719.54444342
-Hartree energ DENC = -402284.69481638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.67256430
PAW double counting = 60118.08765499 -58495.46181124
entropy T*S EENTRO = -0.00730960
eigenvalues EBANDS = -2905.08541665
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -423.12281621 eV
energy without entropy = -423.11550661 energy(sigma->0) = -423.12037968
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10257
total energy-change (2. order) : 0.5200593E+02 (-0.3590039E+01)
number of electron 674.0000009 magnetization 57.5961127
augmentation part 199.9866847 magnetization 41.5751561
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -1.761273 electrons x Angstroem
Tr[quadrupol] -14403.305116
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.090751 eV
added-field ion interaction -62.089897 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29248E+01 rms(broyden)= 0.29246E+01
rms(prec ) = 0.39387E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7222
1.8520 0.6578 0.6578 0.3226 0.1211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1291.47163364
Ewald energy TEWEN = 352719.54444342
-Hartree energ DENC = -402959.45246175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.31589143
PAW double counting = 60805.24259180 -59177.50001076
entropy T*S EENTRO = 0.01558055
eigenvalues EBANDS = -2146.70519280
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.11689117 eV
energy without entropy = -371.13247172 energy(sigma->0) = -371.12208469
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10416
total energy-change (2. order) :-0.1242048E+02 (-0.1680674E+01)
number of electron 674.0000010 magnetization 56.1707059
augmentation part 200.9069771 magnetization 40.1360653
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.217965 electrons x Angstroem
Tr[quadrupol] -14406.126603
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001390 eV
added-field ion interaction 7.683882 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39684E+01 rms(broyden)= 0.39678E+01
rms(prec ) = 0.53015E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7217
2.1735 0.7329 0.5032 0.5032 0.2958 0.1214
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.33477359
Ewald energy TEWEN = 352719.54444342
-Hartree energ DENC = -402943.29956135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.41541696
PAW double counting = 61432.48137122 -59809.99906093
entropy T*S EENTRO = -0.01164180
eigenvalues EBANDS = -2235.95374226
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53736783 eV
energy without entropy = -383.52572603 energy(sigma->0) = -383.53348723
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9942
total energy-change (2. order) : 0.1172398E+02 (-0.4668615E+00)
number of electron 674.0000010 magnetization 55.0359288
augmentation part 200.9565624 magnetization 40.0698906
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.239730 electrons x Angstroem
Tr[quadrupol] -14400.806724
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001681 eV
added-field ion interaction 7.735916 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21588E+01 rms(broyden)= 0.21587E+01
rms(prec ) = 0.25940E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6750
2.0815 0.5496 0.5496 0.5703 0.5703 0.1214 0.2822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.38651644
Ewald energy TEWEN = 352719.54444342
-Hartree energ DENC = -402853.09393903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.95980216
PAW double counting = 61968.04062965 -60351.90987137
entropy T*S EENTRO = -0.01338534
eigenvalues EBANDS = -2307.67822181
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.81339257 eV
energy without entropy = -371.80000723 energy(sigma->0) = -371.80893079
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10150
total energy-change (2. order) : 0.1267179E+01 (-0.1337535E+00)
number of electron 674.0000010 magnetization 54.0665070
augmentation part 201.0214990 magnetization 38.3338573
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.380795 electrons x Angstroem
Tr[quadrupol] -14397.943716
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004242 eV
added-field ion interaction 15.696412 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14655E+01 rms(broyden)= 0.14654E+01
rms(prec ) = 0.17118E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6460
2.0769 0.6560 0.6560 0.1214 0.5018 0.4342 0.4342 0.2877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.34445140
Ewald energy TEWEN = 352719.54444342
-Hartree energ DENC = -402781.05779847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.78089605
PAW double counting = 61787.51697863 -60169.15980154
entropy T*S EENTRO = -0.00883609
eigenvalues EBANDS = -2388.45718060
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -370.54621390 eV
energy without entropy = -370.53737781 energy(sigma->0) = -370.54326854
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10249
total energy-change (2. order) :-0.3260979E+01 (-0.1091670E+00)
number of electron 674.0000010 magnetization 51.0616498
augmentation part 200.9521781 magnetization 35.3223447
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.407729 electrons x Angstroem
Tr[quadrupol] -14395.777930
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004863 eV
added-field ion interaction 15.590137 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13034E+01 rms(broyden)= 0.13034E+01
rms(prec ) = 0.14229E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6996
2.1222 0.9943 0.9943 0.6225 0.4713 0.4713 0.1214 0.2919 0.2074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.23755478
Ewald energy TEWEN = 352719.54444342
-Hartree energ DENC = -402742.10459529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.86988676
PAW double counting = 61769.82112342 -60150.97920772
entropy T*S EENTRO = -0.01109726
eigenvalues EBANDS = -2428.13593387
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.80719245 eV
energy without entropy = -373.79609519 energy(sigma->0) = -373.80349336
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11596
total energy-change (2. order) :-0.9583000E+01 (-0.2743123E+00)
number of electron 674.0000009 magnetization 48.5457826
augmentation part 200.9610661 magnetization 33.2418694
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.382194 electrons x Angstroem
Tr[quadrupol] -14391.515984
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004273 eV
added-field ion interaction 23.736271 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15109E+01 rms(broyden)= 0.15108E+01
rms(prec ) = 0.18505E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7217
2.1643 1.0879 1.0879 0.7827 0.5408 0.5408 0.4113 0.1214 0.2759 0.2040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.38427875
Ewald energy TEWEN = 352719.54444342
-Hartree energ DENC = -402662.96968121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.43014382
PAW double counting = 61872.30925441 -60253.86661939
entropy T*S EENTRO = -0.00896913
eigenvalues EBANDS = -2518.16367690
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39019291 eV
energy without entropy = -383.38122378 energy(sigma->0) = -383.38720320
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11074
total energy-change (2. order) :-0.5049190E+01 (-0.1940257E+00)
number of electron 674.0000009 magnetization 47.0940616
augmentation part 200.5029948 magnetization 31.9929171
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.347970 electrons x Angstroem
Tr[quadrupol] -14391.854743
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003542 eV
added-field ion interaction 11.228719 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14400E+01 rms(broyden)= 0.14400E+01
rms(prec ) = 0.18301E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7055
2.0793 1.0835 1.0362 1.0362 0.5794 0.5794 0.1214 0.3790 0.3790 0.2907
0.1963
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.87745784
Ewald energy TEWEN = 352719.54444342
-Hartree energ DENC = -402715.30494910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.61802193
PAW double counting = 61887.27150474 -60267.32476803
entropy T*S EENTRO = -0.00824224
eigenvalues EBANDS = -2457.06348445
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.43938257 eV
energy without entropy = -388.43114033 energy(sigma->0) = -388.43663515
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10529
total energy-change (2. order) :-0.1110288E+01 (-0.9277207E-01)
number of electron 674.0000009 magnetization 44.9322280
augmentation part 200.2296480 magnetization 29.8852677
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.307838 electrons x Angstroem
Tr[quadrupol] -14393.558606
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002772 eV
added-field ion interaction 5.341349 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95706E+00 rms(broyden)= 0.95704E+00
rms(prec ) = 0.11884E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7286
1.9433 1.9433 0.8600 0.8600 0.6548 0.6548 0.4909 0.4909 0.1214 0.2871
0.2425 0.1943
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.99085837
Ewald energy TEWEN = 352719.54444342
-Hartree energ DENC = -402768.27021204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.59220207
PAW double counting = 61809.99989608 -60188.54342072
entropy T*S EENTRO = -0.00837197
eigenvalues EBANDS = -2399.80569863
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.54967011 eV
energy without entropy = -389.54129814 energy(sigma->0) = -389.54687945
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11056
total energy-change (2. order) :-0.3434048E+01 (-0.9702395E-01)
number of electron 674.0000009 magnetization 43.1993636
augmentation part 200.1768706 magnetization 29.1216185
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.244523 electrons x Angstroem
Tr[quadrupol] -14394.603050
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001749 eV
added-field ion interaction 9.349712 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75447E+00 rms(broyden)= 0.75445E+00
rms(prec ) = 0.88147E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7250
2.0735 2.0735 0.9617 0.7136 0.7136 0.7693 0.4883 0.4883 0.1214 0.3103
0.2674 0.2522 0.1922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.00024429
Ewald energy TEWEN = 352719.54444342
-Hartree energ DENC = -402782.31255033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.93361101
PAW double counting = 61723.87354693 -60101.89450902
entropy T*S EENTRO = -0.00552708
eigenvalues EBANDS = -2391.07361023
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.98371770 eV
energy without entropy = -392.97819062 energy(sigma->0) = -392.98187534
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10413
total energy-change (2. order) :-0.2054325E+01 (-0.3906881E-01)
number of electron 674.0000009 magnetization 41.3114226
augmentation part 200.3079353 magnetization 27.8900863
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.277561 electrons x Angstroem
Tr[quadrupol] -14394.248683
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002254 eV
added-field ion interaction 13.925505 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70285E+00 rms(broyden)= 0.70285E+00
rms(prec ) = 0.82576E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7230
2.1139 2.1139 0.7993 0.7993 0.8666 0.8666 0.5089 0.5089 0.1214 0.3531
0.3531 0.2865 0.2370 0.1937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.57553260
Ewald energy TEWEN = 352719.54444342
-Hartree energ DENC = -402761.10853433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.26813860
PAW double counting = 61693.08141437 -60071.51982339
entropy T*S EENTRO = -0.01136408
eigenvalues EBANDS = -2416.81848282
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.03804232 eV
energy without entropy = -395.02667824 energy(sigma->0) = -395.03425429
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10909
total energy-change (2. order) :-0.1931271E+01 (-0.3667605E-01)
number of electron 674.0000009 magnetization 38.7970345
augmentation part 200.3772540 magnetization 26.1576014
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.321805 electrons x Angstroem
Tr[quadrupol] -14394.110624
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003030 eV
added-field ion interaction 17.105399 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69312E+00 rms(broyden)= 0.69312E+00
rms(prec ) = 0.79671E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7386
2.2002 2.2002 0.9863 0.9863 0.8069 0.8069 0.5420 0.5420 0.4483 0.4483
0.1214 0.2913 0.2727 0.2331 0.1929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.75465126
Ewald energy TEWEN = 352719.54444342
-Hartree energ DENC = -402750.54930297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.79162309
PAW double counting = 61648.67432631 -60027.12108819
entropy T*S EENTRO = -0.01392788
eigenvalues EBANDS = -2431.00067187
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.96931353 eV
energy without entropy = -396.95538565 energy(sigma->0) = -396.96467090
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11578
total energy-change (2. order) :-0.2189023E+01 (-0.5410262E-01)
number of electron 674.0000009 magnetization 33.7211939
augmentation part 200.4091837 magnetization 22.0283507
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.335512 electrons x Angstroem
Tr[quadrupol] -14394.200801
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003293 eV
added-field ion interaction 18.835021 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67024E+00 rms(broyden)= 0.67024E+00
rms(prec ) = 0.75942E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8272
2.8945 2.4619 1.3703 1.3703 0.7278 0.7278 0.7111 0.5209 0.5209 0.5529
0.1214 0.3324 0.2833 0.2400 0.1927 0.2063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.48400955
Ewald energy TEWEN = 352719.54444342
-Hartree energ DENC = -402747.35779304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.24298783
PAW double counting = 61583.29267828 -59961.43676443
entropy T*S EENTRO = -0.01575944
eigenvalues EBANDS = -2436.86277234
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.15833685 eV
energy without entropy = -399.14257741 energy(sigma->0) = -399.15308370
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13030
total energy-change (2. order) :-0.4029054E+01 (-0.1721581E+00)
number of electron 674.0000009 magnetization 28.9830824
augmentation part 200.3065067 magnetization 19.0635907
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.268694 electrons x Angstroem
Tr[quadrupol] -14395.032936
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002112 eV
added-field ion interaction 13.480613 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60082E+00 rms(broyden)= 0.60081E+00
rms(prec ) = 0.66012E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9185
4.5707 2.3158 1.5115 1.5115 0.7582 0.7582 0.7811 0.5203 0.5203 0.5763
0.4308 0.1214 0.3206 0.2830 0.2392 0.1931 0.2017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.13078272
Ewald energy TEWEN = 352719.54444342
-Hartree energ DENC = -402767.26975373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.40091295
PAW double counting = 61447.11859665 -59824.16475400
entropy T*S EENTRO = -0.01512977
eigenvalues EBANDS = -2413.88312245
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.18739090 eV
energy without entropy = -403.17226114 energy(sigma->0) = -403.18234765
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12730
total energy-change (2. order) :-0.3679725E+01 (-0.1297011E+00)
number of electron 674.0000009 magnetization 25.3445896
augmentation part 200.1437258 magnetization 17.2168213
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.135210 electrons x Angstroem
Tr[quadrupol] -14396.482813
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000535 eV
added-field ion interaction 6.380193 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54855E+00 rms(broyden)= 0.54854E+00
rms(prec ) = 0.59225E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9543
5.5310 2.3720 1.5871 1.5871 0.7805 0.7805 0.7455 0.5241 0.5241 0.6118
0.4248 0.1214 0.3575 0.3173 0.2833 0.2382 0.1929 0.1993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.03193922
Ewald energy TEWEN = 352719.54444342
-Hartree energ DENC = -402798.91900954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.57582894
PAW double counting = 61359.55367541 -59735.95271183
entropy T*S EENTRO = -0.02013228
eigenvalues EBANDS = -2376.63178230
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.86711564 eV
energy without entropy = -406.84698337 energy(sigma->0) = -406.86040489
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12055
total energy-change (2. order) :-0.2493571E+01 (-0.6860200E-01)
number of electron 674.0000010 magnetization 23.4498639
augmentation part 200.0390044 magnetization 16.9445907
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.012008 electrons x Angstroem
Tr[quadrupol] -14398.100732
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction -0.566624 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50256E+00 rms(broyden)= 0.50255E+00
rms(prec ) = 0.52052E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9375
5.8536 2.4164 1.6123 1.6123 0.7886 0.7886 0.6912 0.6478 0.5263 0.5263
0.3850 0.3850 0.1214 0.3274 0.2838 0.2374 0.1930 0.2032 0.2135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.08565346
Ewald energy TEWEN = 352719.54444342
-Hartree energ DENC = -402827.74646388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.55559427
PAW double counting = 61288.11325309 -59664.08766792
entropy T*S EENTRO = -0.02721781
eigenvalues EBANDS = -2341.74891454
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.36068660 eV
energy without entropy = -409.33346879 energy(sigma->0) = -409.35161400
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11056
total energy-change (2. order) :-0.1237356E+01 (-0.1584050E-01)
number of electron 674.0000010 magnetization 23.0404715
augmentation part 200.0069612 magnetization 17.4380271
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.085575 electrons x Angstroem
Tr[quadrupol] -14398.968610
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000214 eV
added-field ion interaction -3.272075 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49014E+00 rms(broyden)= 0.49014E+00
rms(prec ) = 0.49848E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8923
5.8408 2.4142 1.6107 1.6107 0.7885 0.7885 0.6939 0.6454 0.5263 0.5263
0.3911 0.3911 0.1214 0.3271 0.2837 0.2373 0.2212 0.1929 0.2014 0.0330
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.37999236
Ewald energy TEWEN = 352719.54444342
-Hartree energ DENC = -402841.64189776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.47542702
PAW double counting = 61249.63216009 -59625.42368719
entropy T*S EENTRO = -0.02792525
eigenvalues EBANDS = -2325.48718840
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.59804241 eV
energy without entropy = -410.57011715 energy(sigma->0) = -410.58873399
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10671
total energy-change (2. order) :-0.3541406E+00 (-0.1858068E-02)
number of electron 674.0000010 magnetization 23.2694671
augmentation part 200.0029353 magnetization 17.8744687
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.101562 electrons x Angstroem
Tr[quadrupol] -14399.201478
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000302 eV
added-field ion interaction -3.580360 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48952E+00 rms(broyden)= 0.48952E+00
rms(prec ) = 0.49716E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8835
5.7468 2.3979 1.5955 1.5955 0.5487 0.7912 0.7912 0.6684 0.6684 0.5270
0.5270 0.4446 0.4446 0.1214 0.3304 0.2837 0.2651 0.2393 0.1929 0.2008
0.1729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.07161949
Ewald energy TEWEN = 352719.54444342
-Hartree energ DENC = -402844.45980099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.14281383
PAW double counting = 61243.08565498 -59618.85470287
entropy T*S EENTRO = -0.02795160
eigenvalues EBANDS = -2322.40489261
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.95218304 eV
energy without entropy = -410.92423144 energy(sigma->0) = -410.94286584
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10501
total energy-change (2. order) : 0.1235608E-01 (-0.3080623E-03)
number of electron 674.0000010 magnetization 25.3211038
augmentation part 200.0059762 magnetization 19.8015581
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.099042 electrons x Angstroem
Tr[quadrupol] -14399.048600
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000287 eV
added-field ion interaction -4.082531 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48756E+00 rms(broyden)= 0.48756E+00
rms(prec ) = 0.49570E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9074
5.5915 2.3777 1.6360 1.5635 1.5635 0.8065 0.8065 0.6484 0.6484 0.5258
0.5258 0.5618 0.5618 0.1214 0.3587 0.3080 0.2777 0.2727 0.2385 0.1929
0.1994 0.1766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.56946390
Ewald energy TEWEN = 352719.54444342
-Hartree energ DENC = -402843.11469232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.14716812
PAW double counting = 61246.26083897 -59622.04751419
entropy T*S EENTRO = -0.02808470
eigenvalues EBANDS = -2323.22208347
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.93982695 eV
energy without entropy = -410.91174225 energy(sigma->0) = -410.93046539
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12819
total energy-change (2. order) : 0.3615128E+00 (-0.5071848E-02)
number of electron 674.0000010 magnetization 28.3622122
augmentation part 200.0408786 magnetization 21.7017642
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.020933 electrons x Angstroem
Tr[quadrupol] -14398.488287
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000013 eV
added-field ion interaction -0.925320 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45545E+00 rms(broyden)= 0.45545E+00
rms(prec ) = 0.45982E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9777
5.4897 3.5269 2.3372 1.5425 1.5425 0.8299 0.8299 0.7187 0.7187 0.5220
0.5220 0.6383 0.6383 0.5101 0.1214 0.3451 0.3175 0.2843 0.2517 0.2387
0.1929 0.1996 0.1692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.72694867
Ewald energy TEWEN = 352719.54444342
-Hartree energ DENC = -402834.14430471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.47909034
PAW double counting = 61264.23173876 -59640.13489785
entropy T*S EENTRO = -0.02682596
eigenvalues EBANDS = -2335.20514015
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.57831416 eV
energy without entropy = -410.55148821 energy(sigma->0) = -410.56937218
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14498
total energy-change (2. order) :-0.5649608E-01 (-0.8065070E-02)
number of electron 674.0000010 magnetization 32.2695452
augmentation part 200.0759452 magnetization 24.0126616
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.053517 electrons x Angstroem
Tr[quadrupol] -14397.806991
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000084 eV
added-field ion interaction 2.365652 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44805E+00 rms(broyden)= 0.44804E+00
rms(prec ) = 0.45696E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0534
5.6528 5.3664 2.4251 1.5531 1.5531 0.9270 0.9270 0.7589 0.7589 0.5251
0.5251 0.6418 0.5818 0.5818 0.1214 0.3708 0.3708 0.3098 0.2824 0.2497
0.2378 0.1929 0.1995 0.1691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.01784937
Ewald energy TEWEN = 352719.54444342
-Hartree energ DENC = -402823.79161843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.51710008
PAW double counting = 61296.45611648 -59672.60484899
entropy T*S EENTRO = -0.01678654
eigenvalues EBANDS = -2348.70769895
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.63481024 eV
energy without entropy = -410.61802371 energy(sigma->0) = -410.62921473
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15466
total energy-change (2. order) :-0.2083442E+00 (-0.1535959E-01)
number of electron 674.0000010 magnetization 34.6128255
augmentation part 200.0766909 magnetization 24.9572601
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.083695 electrons x Angstroem
Tr[quadrupol] -14397.018601
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000205 eV
added-field ion interaction 3.699615 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55077E+00 rms(broyden)= 0.55076E+00
rms(prec ) = 0.56679E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0642
6.5234 5.5509 2.4547 1.5473 1.5473 0.9639 0.9639 0.7592 0.7592 0.5256
0.5256 0.6160 0.5918 0.5918 0.3785 0.3785 0.1214 0.3110 0.2821 0.2527
0.2376 0.1929 0.1994 0.1692 0.1610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.35169109
Ewald energy TEWEN = 352719.54444342
-Hartree energ DENC = -402812.82777301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.81145703
PAW double counting = 61289.73711897 -59665.64134800
entropy T*S EENTRO = -0.01224934
eigenvalues EBANDS = -2361.75712790
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.84315443 eV
energy without entropy = -410.83090509 energy(sigma->0) = -410.83907132
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12413
total energy-change (2. order) : 0.2150527E+00 (-0.2586761E-02)
number of electron 674.0000010 magnetization 22.7288413
augmentation part 200.0774892 magnetization 12.5535661
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.136368 electrons x Angstroem
Tr[quadrupol] -14396.308455
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000544 eV
added-field ion interaction 6.027952 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63616E+00 rms(broyden)= 0.63615E+00
rms(prec ) = 0.65194E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9968
7.2533 2.3652 1.8683 1.8683 1.6331 1.6331 0.9612 0.9612 0.7749 0.7749
0.6724 0.6160 0.6160 0.5258 0.5258 0.4709 0.1214 0.3591 0.3164 0.2825
0.2752 0.2383 0.2430 0.1929 0.1995 0.1691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.67968985
Ewald energy TEWEN = 352719.54444342
-Hartree energ DENC = -402802.46962731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.22134516
PAW double counting = 61300.36501123 -59676.24465794
entropy T*S EENTRO = -0.00750476
eigenvalues EBANDS = -2374.66743471
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.62810176 eV
energy without entropy = -410.62059699 energy(sigma->0) = -410.62560017
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17253
total energy-change (2. order) :-0.1316002E+01 (-0.8069497E-01)
number of electron 674.0000009 magnetization 21.2529058
augmentation part 199.7061317 magnetization 14.3203194
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.235976 electrons x Angstroem
Tr[quadrupol] -14400.791320
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001629 eV
added-field ion interaction -9.022890 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72559E+00 rms(broyden)= 0.72491E+00
rms(prec ) = 0.77648E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9756
7.3392 2.3797 1.9599 1.9599 1.6644 1.6644 0.9584 0.9584 0.7776 0.7776
0.6699 0.6198 0.6198 0.5255 0.5255 0.4799 0.1214 0.3590 0.3167 0.2831
0.2768 0.2382 0.2432 0.1929 0.1995 0.1691 0.0612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.62776274
Ewald energy TEWEN = 352719.54444342
-Hartree energ DENC = -402867.62190288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.62666379
PAW double counting = 61215.35398769 -59591.11726251
entropy T*S EENTRO = -0.03014069
eigenvalues EBANDS = -2294.27828864
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.94410376 eV
energy without entropy = -411.91396308 energy(sigma->0) = -411.93405687
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13593
total energy-change (2. order) :-0.8597069E-01 (-0.7769738E-02)
number of electron 674.0000009 magnetization 12.0030095
augmentation part 199.9343101 magnetization 6.2176832
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.269433 electrons x Angstroem
Tr[quadrupol] -14401.082544
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002124 eV
added-field ion interaction -9.498281 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52357E+00 rms(broyden)= 0.52333E+00
rms(prec ) = 0.54291E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1406
11.4545 2.2522 2.2522 2.1706 1.7823 1.7823 1.1290 1.1290 0.7831 0.7831
0.6556 0.6556 0.5246 0.5246 0.5329 0.5329 0.4556 0.1214 0.3433 0.3130
0.2878 0.2687 0.2477 0.2382 0.1929 0.1995 0.1692 0.1547
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.15187672
Ewald energy TEWEN = 352719.54444342
-Hartree energ DENC = -402862.82633976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.47725493
PAW double counting = 61203.38467968 -59579.22008045
entropy T*S EENTRO = -0.03204444
eigenvalues EBANDS = -2298.46049786
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.03007446 eV
energy without entropy = -411.99803001 energy(sigma->0) = -412.01939298
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16607
total energy-change (2. order) :-0.1518931E+01 (-0.5147950E-01)
number of electron 674.0000009 magnetization 10.0777171
augmentation part 199.4898253 magnetization 7.6584237
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.532442 electrons x Angstroem
Tr[quadrupol] -14404.728070
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008294 eV
added-field ion interaction -15.592913 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75598E+00 rms(broyden)= 0.75542E+00
rms(prec ) = 0.82970E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1536
12.6024 2.2443 2.2443 2.1566 1.8288 1.8288 1.1608 1.1608 0.7843 0.7843
0.6634 0.6634 0.5238 0.5238 0.5311 0.5311 0.5238 0.1214 0.3464 0.3170
0.2884 0.2753 0.2483 0.2382 0.1929 0.1995 0.1704 0.1661 0.1355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.05107505
Ewald energy TEWEN = 352719.54444342
-Hartree energ DENC = -402902.05705252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.07705158
PAW double counting = 61180.40410630 -59556.77356043
entropy T*S EENTRO = -0.00452628
eigenvalues EBANDS = -2252.74117632
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.54900589 eV
energy without entropy = -413.54447961 energy(sigma->0) = -413.54749713
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13064
total energy-change (2. order) :-0.5506731E+00 (-0.4224518E-02)
number of electron 674.0000010 magnetization 5.4337204
augmentation part 200.0300558 magnetization 3.9451081
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.485846 electrons x Angstroem
Tr[quadrupol] -14403.792105
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006906 eV
added-field ion interaction -30.173646 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47132E+00 rms(broyden)= 0.47008E+00
rms(prec ) = 0.49682E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2063
14.9480 2.1586 2.1586 2.0280 1.9149 1.9149 1.2008 1.2008 0.7887 0.7887
0.6569 0.6569 0.5968 0.5207 0.5207 0.5273 0.5273 0.3579 0.3579 0.1214
0.3216 0.2835 0.2914 0.2385 0.2454 0.1929 0.1996 0.1692 0.1829 0.1182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.47172977
Ewald energy TEWEN = 352719.54444342
-Hartree energ DENC = -402887.74863939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.31792018
PAW double counting = 61175.53427338 -59552.13108879
entropy T*S EENTRO = 0.01130180
eigenvalues EBANDS = -2252.05025266
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.09967898 eV
energy without entropy = -414.11098078 energy(sigma->0) = -414.10344625
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14512
total energy-change (2. order) :-0.5828730E+00 (-0.7263579E-02)
number of electron 674.0000010 magnetization 4.6262844
augmentation part 199.7258166 magnetization 3.2351560
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.567365 electrons x Angstroem
Tr[quadrupol] -14404.624797
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009417 eV
added-field ion interaction -42.007624 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49684E+00 rms(broyden)= 0.49630E+00
rms(prec ) = 0.55087E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1861
15.3209 2.1205 2.1205 1.9811 1.9743 1.9743 1.2021 1.2021 0.7911 0.7911
0.6609 0.6609 0.5989 0.5165 0.5165 0.5157 0.5157 0.1214 0.3404 0.3404
0.3321 0.3087 0.2885 0.2524 0.2524 0.2373 0.1929 0.1995 0.1698 0.1666
0.1041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1311.63523990
Ewald energy TEWEN = 352719.54444342
-Hartree energ DENC = -402902.12511892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.71667700
PAW double counting = 61173.42238418 -59550.25211275
entropy T*S EENTRO = 0.01334651
eigenvalues EBANDS = -2225.58804465
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.68255200 eV
energy without entropy = -414.69589851 energy(sigma->0) = -414.68700084
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10952
total energy-change (2. order) : 0.1296975E+00 (-0.1057371E-02)
number of electron 674.0000009 magnetization 4.9398482
augmentation part 199.6628063 magnetization 3.5284572
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.574734 electrons x Angstroem
Tr[quadrupol] -14404.506793
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009663 eV
added-field ion interaction -45.982739 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52152E+00 rms(broyden)= 0.52139E+00
rms(prec ) = 0.57826E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2027
15.9695 2.1814 2.1814 1.9666 1.9666 1.9517 1.2313 1.2313 0.7866 0.7866
0.6518 0.6518 0.6674 0.6674 0.6208 0.5248 0.5248 0.4774 0.4774 0.1214
0.3344 0.3344 0.3039 0.2778 0.2695 0.2387 0.2438 0.1929 0.1995 0.1689
0.1711 0.1123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1307.65987876
Ewald energy TEWEN = 352719.54444342
-Hartree energ DENC = -402899.93486859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.80345651
PAW double counting = 61188.09093254 -59565.10748583
entropy T*S EENTRO = 0.01738623
eigenvalues EBANDS = -2223.57723090
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.55285454 eV
energy without entropy = -414.57024077 energy(sigma->0) = -414.55864995
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11349
total energy-change (2. order) :-0.1287966E+00 (-0.1754816E-02)
number of electron 674.0000009 magnetization 4.7947582
augmentation part 199.7698048 magnetization 3.5143868
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.542621 electrons x Angstroem
Tr[quadrupol] -14404.015202
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008614 eV
added-field ion interaction -45.032455 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42158E+00 rms(broyden)= 0.42155E+00
rms(prec ) = 0.47215E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2471
17.6004 2.0979 2.0979 2.0409 2.0409 1.6625 1.4773 1.4773 0.9156 0.9156
0.7613 0.7613 0.6468 0.6468 0.5238 0.5238 0.6107 0.5262 0.5262 0.3842
0.1214 0.3534 0.3194 0.2872 0.2778 0.2471 0.2383 0.1929 0.1995 0.2286
0.1702 0.1687 0.1120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1308.61121251
Ewald energy TEWEN = 352719.54444342
-Hartree energ DENC = -402885.23820829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.59035001
PAW double counting = 61200.90858447 -59578.13033966
entropy T*S EENTRO = 0.01104940
eigenvalues EBANDS = -2238.92937631
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.68165113 eV
energy without entropy = -414.69270053 energy(sigma->0) = -414.68533426
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12926
total energy-change (2. order) :-0.2868030E+00 (-0.3941774E-02)
number of electron 674.0000010 magnetization 4.0508004
augmentation part 200.1088118 magnetization 3.3385723
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.488916 electrons x Angstroem
Tr[quadrupol] -14403.298083
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006993 eV
added-field ion interaction -39.116743 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29576E+00 rms(broyden)= 0.29429E+00
rms(prec ) = 0.32369E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2749
18.9479 2.2552 2.2552 1.9453 1.9453 1.8652 1.8652 1.3107 0.9057 0.9057
0.7872 0.7872 0.6804 0.6313 0.6313 0.5255 0.5255 0.4676 0.4676 0.4873
0.3568 0.1214 0.3245 0.2973 0.2827 0.2382 0.2484 0.2484 0.1996 0.1929
0.1895 0.1690 0.1721 0.1119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1314.52854581
Ewald energy TEWEN = 352719.54444342
-Hartree energ DENC = -402853.93503673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.14762880
PAW double counting = 61231.12700783 -59608.82527770
entropy T*S EENTRO = 0.00744147
eigenvalues EBANDS = -2275.51384036
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.96845416 eV
energy without entropy = -414.97589563 energy(sigma->0) = -414.97093465
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12194
total energy-change (2. order) :-0.4169428E+00 (-0.1820435E-02)
number of electron 674.0000010 magnetization 3.2974137
augmentation part 200.1264975 magnetization 2.7709094
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.469046 electrons x Angstroem
Tr[quadrupol] -14402.907640
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006436 eV
added-field ion interaction -36.127557 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25749E+00 rms(broyden)= 0.25741E+00
rms(prec ) = 0.27963E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2849
19.8489 2.3843 2.3843 1.8739 1.8739 1.9074 1.9074 1.3329 0.9437 0.9437
0.7858 0.7858 0.6725 0.6353 0.6353 0.5249 0.5249 0.4812 0.4812 0.5117
0.4107 0.1214 0.3317 0.3223 0.3014 0.2793 0.2612 0.2450 0.2384 0.1929
0.1995 0.1782 0.1696 0.1686 0.1119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.51828818
Ewald energy TEWEN = 352719.54444342
-Hartree energ DENC = -402834.94648333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.63481787
PAW double counting = 61257.53611817 -59635.57374870
entropy T*S EENTRO = 0.00426550
eigenvalues EBANDS = -2297.05373139
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.38539697 eV
energy without entropy = -415.38966247 energy(sigma->0) = -415.38681880
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10986
total energy-change (2. order) :-0.4660964E-01 (-0.9900976E-03)
number of electron 674.0000010 magnetization 2.3918799
augmentation part 200.1216579 magnetization 2.0176190
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.470668 electrons x Angstroem
Tr[quadrupol] -14402.917235
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006481 eV
added-field ion interaction -33.443867 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22216E+00 rms(broyden)= 0.22216E+00
rms(prec ) = 0.24407E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3063
20.9109 2.4208 2.4208 2.0392 2.0392 1.7871 1.7871 1.3761 1.0227 1.0227
0.7911 0.7911 0.5784 0.5784 0.6547 0.6547 0.5243 0.5243 0.5897 0.5285
0.5285 0.1214 0.3508 0.3508 0.3170 0.2893 0.2795 0.2382 0.2463 0.2453
0.1929 0.1995 0.1690 0.1717 0.1733 0.1119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.20193321
Ewald energy TEWEN = 352719.54444342
-Hartree energ DENC = -402827.49952069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.53928233
PAW double counting = 61264.68057215 -59642.79672337
entropy T*S EENTRO = 0.00274788
eigenvalues EBANDS = -2307.05537484
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.43200661 eV
energy without entropy = -415.43475449 energy(sigma->0) = -415.43292257
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11497
total energy-change (2. order) :-0.9690960E-01 (-0.1608953E-02)
number of electron 674.0000010 magnetization 1.7530864
augmentation part 200.1250109 magnetization 1.5452500
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.456607 electrons x Angstroem
Tr[quadrupol] -14402.777508
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006099 eV
added-field ion interaction -31.082414 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18691E+00 rms(broyden)= 0.18690E+00
rms(prec ) = 0.21592E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3074
21.4759 2.6417 2.6417 1.9481 1.9481 1.7701 1.7701 1.3806 1.0536 1.0536
0.8031 0.8031 0.6828 0.6828 0.6085 0.6085 0.5238 0.5238 0.6058 0.5204
0.5204 0.4347 0.3498 0.1214 0.3216 0.2932 0.2823 0.2512 0.2512 0.2385
0.2438 0.1929 0.1995 0.1688 0.1706 0.1742 0.1119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.56376797
Ewald energy TEWEN = 352719.54444342
-Hartree energ DENC = -402816.72183214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.35970872
PAW double counting = 61263.73849403 -59641.89985402
entropy T*S EENTRO = 0.00173625
eigenvalues EBANDS = -2320.06601374
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.52891621 eV
energy without entropy = -415.53065246 energy(sigma->0) = -415.52949496
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11031
total energy-change (2. order) :-0.5920356E-01 (-0.8460880E-03)
number of electron 674.0000010 magnetization 1.3964686
augmentation part 200.1327397 magnetization 1.3047230
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.442878 electrons x Angstroem
Tr[quadrupol] -14402.549983
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005738 eV
added-field ion interaction -28.826466 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15417E+00 rms(broyden)= 0.15417E+00
rms(prec ) = 0.18126E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3034
21.8702 2.7722 2.7722 1.7725 1.7725 1.8905 1.8905 1.4123 1.0844 1.0844
0.8113 0.8113 0.7421 0.7421 0.6070 0.6070 0.5233 0.5233 0.6126 0.5636
0.5636 0.4827 0.3524 0.1214 0.3271 0.3056 0.2893 0.2750 0.2530 0.2456
0.2383 0.1995 0.1929 0.1931 0.1690 0.1715 0.1715 0.1119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.82007733
Ewald energy TEWEN = 352719.54444342
-Hartree energ DENC = -402805.33755574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.21599355
PAW double counting = 61263.85628600 -59642.08320954
entropy T*S EENTRO = 0.00084959
eigenvalues EBANDS = -2333.55563768
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.58811976 eV
energy without entropy = -415.58896936 energy(sigma->0) = -415.58840296
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10908
total energy-change (2. order) :-0.8195580E-01 (-0.6080328E-03)
number of electron 674.0000010 magnetization 1.2488705
augmentation part 200.1396743 magnetization 1.2106804
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.427350 electrons x Angstroem
Tr[quadrupol] -14402.206963
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005343 eV
added-field ion interaction -26.540699 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11953E+00 rms(broyden)= 0.11953E+00
rms(prec ) = 0.13912E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3068
22.2513 2.9325 2.9325 1.7843 1.7843 1.7687 1.6615 1.6615 1.1971 1.1971
0.8005 0.8005 0.8264 0.8264 0.5806 0.5806 0.6293 0.6293 0.6216 0.5238
0.5238 0.4946 0.3922 0.1214 0.3306 0.3306 0.3017 0.2836 0.2794 0.2382
0.2475 0.2445 0.1995 0.1929 0.1119 0.1727 0.1727 0.1691 0.1665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.10623966
Ewald energy TEWEN = 352719.54444342
-Hartree energ DENC = -402792.82518046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.06021408
PAW double counting = 61263.80152211 -59642.07354401
entropy T*S EENTRO = 0.00052932
eigenvalues EBANDS = -2348.23493300
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.67007556 eV
energy without entropy = -415.67060488 energy(sigma->0) = -415.67025200
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11368
total energy-change (2. order) :-0.1515637E+00 (-0.6360607E-03)
number of electron 674.0000010 magnetization 1.1956399
augmentation part 200.1439804 magnetization 1.1576649
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.405501 electrons x Angstroem
Tr[quadrupol] -14401.655906
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004810 eV
added-field ion interaction -23.973922 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89408E-01 rms(broyden)= 0.89407E-01
rms(prec ) = 0.10247E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3028
22.4392 3.0102 3.0102 1.7951 1.7951 1.9208 1.4237 1.4237 1.4364 1.4364
0.9289 0.9289 0.7914 0.7914 0.6632 0.6632 0.5697 0.5697 0.5243 0.5243
0.5216 0.5216 0.5047 0.3645 0.3461 0.1214 0.3208 0.2950 0.2818 0.2726
0.2382 0.2478 0.2444 0.1995 0.1929 0.1119 0.1752 0.1709 0.1689 0.1652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.67354870
Ewald energy TEWEN = 352719.54444342
-Hartree energ DENC = -402777.03861341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82891335
PAW double counting = 61260.75018201 -59639.00977759
entropy T*S EENTRO = 0.00003792
eigenvalues EBANDS = -2366.52100697
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.82163926 eV
energy without entropy = -415.82167718 energy(sigma->0) = -415.82165190
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10820
total energy-change (2. order) :-0.1015148E+00 (-0.3200676E-03)
number of electron 674.0000010 magnetization 0.9295045
augmentation part 200.1452560 magnetization 0.8740557
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.383177 electrons x Angstroem
Tr[quadrupol] -14401.159635
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004295 eV
added-field ion interaction -22.654094 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72368E-01 rms(broyden)= 0.72368E-01
rms(prec ) = 0.82259E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3164
22.7010 3.1706 3.1706 2.2616 1.8126 1.8126 1.5772 1.5772 1.3644 1.3644
1.0305 1.0305 0.7940 0.7940 0.6757 0.6757 0.5755 0.5755 0.5239 0.5239
0.5622 0.5622 0.5506 0.4231 0.3494 0.1214 0.3237 0.3077 0.2986 0.2752
0.2752 0.2382 0.2459 0.2445 0.1995 0.1929 0.1119 0.1747 0.1689 0.1709
0.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.99389242
Ewald energy TEWEN = 352719.54444342
-Hartree energ DENC = -402764.49869413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.66736966
PAW double counting = 61263.61042862 -59641.90471042
entropy T*S EENTRO = -0.00025861
eigenvalues EBANDS = -2380.28625827
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.92315402 eV
energy without entropy = -415.92289541 energy(sigma->0) = -415.92306782
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12066
total energy-change (2. order) :-0.1143458E+00 (-0.7142590E-03)
number of electron 674.0000010 magnetization 0.3713516
augmentation part 200.1535833 magnetization 0.3231690
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.348717 electrons x Angstroem
Tr[quadrupol] -14400.400897
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003557 eV
added-field ion interaction -19.576299 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56857E-01 rms(broyden)= 0.56855E-01
rms(prec ) = 0.67923E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3366
23.0614 3.2290 3.2290 2.9209 1.8236 1.8236 1.7280 1.7280 1.3792 1.3792
1.0557 1.0557 0.7979 0.7979 0.5786 0.5786 0.6921 0.6921 0.6818 0.5238
0.5238 0.5939 0.5939 0.4784 0.3680 0.1214 0.3425 0.3200 0.3067 0.2866
0.2761 0.2588 0.2382 0.2448 0.2448 0.1995 0.1929 0.1119 0.1748 0.1689
0.1709 0.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.07242502
Ewald energy TEWEN = 352719.54444342
-Hartree energ DENC = -402743.50627809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.45259153
PAW double counting = 61263.80742317 -59642.14245105
entropy T*S EENTRO = -0.00053774
eigenvalues EBANDS = -2404.21574937
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.03749981 eV
energy without entropy = -416.03696207 energy(sigma->0) = -416.03732056
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13054
total energy-change (2. order) :-0.1165313E+00 (-0.1317500E-02)
number of electron 674.0000010 magnetization 0.3287664
augmentation part 200.1711484 magnetization 0.3496902
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.299242 electrons x Angstroem
Tr[quadrupol] -14399.144857
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002620 eV
added-field ion interaction -15.906085 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39293E-01 rms(broyden)= 0.39290E-01
rms(prec ) = 0.43698E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3500
23.0049 4.8735 2.8092 2.8092 1.8250 1.8250 1.7256 1.7256 1.5199 1.5199
0.9950 0.9950 0.9769 0.7982 0.7982 0.6543 0.6543 0.5788 0.5788 0.5239
0.5239 0.5896 0.5896 0.5512 0.4337 0.3601 0.1214 0.3386 0.3235 0.3032
0.2839 0.2735 0.2542 0.2382 0.2447 0.2440 0.1995 0.1929 0.1119 0.1748
0.1689 0.1709 0.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.74357691
Ewald energy TEWEN = 352719.54444342
-Hartree energ DENC = -402709.92896320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.18970136
PAW double counting = 61269.11525967 -59647.56541215
entropy T*S EENTRO = -0.00080368
eigenvalues EBANDS = -2441.20246681
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.15403116 eV
energy without entropy = -416.15322748 energy(sigma->0) = -416.15376327
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12158
total energy-change (2. order) :-0.8450919E-01 (-0.7211149E-03)
number of electron 674.0000010 magnetization 0.1642555
augmentation part 200.1794936 magnetization 0.1793210
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.259863 electrons x Angstroem
Tr[quadrupol] -14398.165765
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001976 eV
added-field ion interaction -13.037589 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41217E-01 rms(broyden)= 0.41215E-01
rms(prec ) = 0.46385E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3824
23.2232 6.5726 2.6710 2.6710 1.8231 1.8231 1.9759 1.6870 1.6870 1.3095
1.3095 1.0312 1.0312 0.7977 0.7977 0.7101 0.7101 0.5791 0.5791 0.5239
0.5239 0.6210 0.5818 0.5818 0.4909 0.3742 0.1214 0.3429 0.3405 0.3156
0.3001 0.2825 0.2714 0.2532 0.2382 0.2449 0.2428 0.1995 0.1929 0.1119
0.1748 0.1689 0.1709 0.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.61271740
Ewald energy TEWEN = 352719.54444342
-Hartree energ DENC = -402686.74302906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.02481588
PAW double counting = 61282.34682160 -59660.91715362
entropy T*S EENTRO = -0.00102836
eigenvalues EBANDS = -2467.05676092
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.23854035 eV
energy without entropy = -416.23751198 energy(sigma->0) = -416.23819756
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11485
total energy-change (2. order) :-0.9901229E-01 (-0.4448232E-03)
number of electron 674.0000010 magnetization -0.2113407
augmentation part 200.1789422 magnetization -0.1917705
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.244227 electrons x Angstroem
Tr[quadrupol] -14397.639503
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001745 eV
added-field ion interaction -11.524411 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40100E-01 rms(broyden)= 0.40100E-01
rms(prec ) = 0.44941E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3793
23.8080 4.9691 2.4344 2.4344 1.7294 1.7294 1.6436 1.6436 1.6924 0.9972
0.9972 0.8698 0.8698 0.6819 0.6819 0.5447 0.5447 0.5339 0.5339 0.5718
0.5262 0.5262 0.1237 0.1237 0.3733 0.3494 0.3194 0.3156 0.2768 0.2768
0.1651 0.1710 0.1728 0.1773 0.1927 0.1995 0.2369 0.2468 0.2468 0.2426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.12612529
Ewald energy TEWEN = 352719.54444342
-Hartree energ DENC = -402676.01945235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.90192429
PAW double counting = 61288.96478082 -59667.56306426
entropy T*S EENTRO = -0.00111004
eigenvalues EBANDS = -2479.24183311
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.33755263 eV
energy without entropy = -416.33644259 energy(sigma->0) = -416.33718262
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12178
total energy-change (2. order) : 0.1088565E-01 (-0.6162747E-03)
number of electron 674.0000010 magnetization -0.0963386
augmentation part 200.1751826 magnetization -0.0050095
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.291346 electrons x Angstroem
Tr[quadrupol] -14398.265409
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002483 eV
added-field ion interaction -13.747826 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34368E-01 rms(broyden)= 0.34367E-01
rms(prec ) = 0.37280E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3764
23.7516 5.6434 2.6926 1.6947 1.6947 1.9175 1.9175 1.7303 1.7303 0.9894
0.9894 0.9531 0.9531 0.6857 0.6857 0.5516 0.5516 0.5696 0.5696 0.5948
0.5262 0.5262 0.1233 0.1233 0.3603 0.3603 0.3252 0.3252 0.1652 0.1709
0.1728 0.1800 0.1927 0.1995 0.2836 0.2836 0.2747 0.2365 0.2500 0.2434
0.2434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.90197260
Ewald energy TEWEN = 352719.54444342
-Hartree energ DENC = -402692.37507800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.98495748
PAW double counting = 61275.50337849 -59653.97288795
entropy T*S EENTRO = -0.00043433
eigenvalues EBANDS = -2460.86365201
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.32666699 eV
energy without entropy = -416.32623265 energy(sigma->0) = -416.32652221
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11095
total energy-change (2. order) :-0.4613342E-01 (-0.2174324E-03)
number of electron 674.0000010 magnetization 0.0622546
augmentation part 200.1674459 magnetization 0.1254467
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.291302 electrons x Angstroem
Tr[quadrupol] -14398.088287
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002482 eV
added-field ion interaction -12.876631 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22667E-01 rms(broyden)= 0.22666E-01
rms(prec ) = 0.24917E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4036
23.6627 6.9820 2.8820 1.6746 1.6746 2.0195 2.0195 1.7792 1.7792 0.9901
0.9901 0.9971 0.9971 0.5555 0.5555 0.6930 0.6930 0.5955 0.5955 0.6154
0.6154 0.5275 0.5275 0.1240 0.1240 0.3821 0.3515 0.3350 0.3173 0.1652
0.1710 0.1728 0.1777 0.1927 0.1995 0.2855 0.2855 0.2719 0.2366 0.2498
0.2433 0.2433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.77316755
Ewald energy TEWEN = 352719.54444342
-Hartree energ DENC = -402690.44509706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.95093288
PAW double counting = 61278.36494011 -59656.81178840
entropy T*S EENTRO = -0.00050137
eigenvalues EBANDS = -2463.69953085
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.37280040 eV
energy without entropy = -416.37229904 energy(sigma->0) = -416.37263328
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11414
total energy-change (2. order) :-0.3955138E-01 (-0.1948330E-03)
number of electron 674.0000010 magnetization 0.0960253
augmentation part 200.1594153 magnetization 0.1193774
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.294782 electrons x Angstroem
Tr[quadrupol] -14397.933283
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002542 eV
added-field ion interaction -13.030449 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17268E-01 rms(broyden)= 0.17268E-01
rms(prec ) = 0.19611E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4171
23.6553 8.1145 2.9661 1.6802 1.6802 2.1257 2.1257 1.7957 1.7957 0.9989
0.9989 0.9915 0.9915 0.8373 0.6941 0.6941 0.5576 0.5576 0.5853 0.5853
0.5653 0.5338 0.5338 0.1250 0.1250 0.3757 0.3757 0.3476 0.3241 0.3159
0.1651 0.1713 0.1731 0.1772 0.1927 0.1995 0.2811 0.2811 0.2668 0.2366
0.2495 0.2434 0.2434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.61929048
Ewald energy TEWEN = 352719.54444342
-Hartree energ DENC = -402689.86832682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.92611638
PAW double counting = 61280.55254618 -59658.97951265
entropy T*S EENTRO = -0.00055392
eigenvalues EBANDS = -2464.15698815
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.41235178 eV
energy without entropy = -416.41179786 energy(sigma->0) = -416.41216714
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11224
total energy-change (2. order) :-0.3917299E-01 (-0.1207292E-03)
number of electron 674.0000010 magnetization 0.0602524
augmentation part 200.1559080 magnetization 0.0615056
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.303266 electrons x Angstroem
Tr[quadrupol] -14397.343617
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002691 eV
added-field ion interaction -23.358581 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13048E-01 rms(broyden)= 0.13047E-01
rms(prec ) = 0.15269E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4409
23.6371 9.4015 3.0617 1.6905 1.6905 2.1255 2.1255 1.7983 1.7983 1.3221
1.0163 1.0163 0.9677 0.9677 0.5562 0.5562 0.6967 0.6967 0.5787 0.5787
0.6127 0.6127 0.5292 0.5292 0.1253 0.1253 0.3841 0.3708 0.3421 0.3208
0.3068 0.1651 0.1712 0.1731 0.1773 0.1926 0.1995 0.2780 0.2780 0.2365
0.2507 0.2507 0.2432 0.2432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.29101020
Ewald energy TEWEN = 352719.54444342
-Hartree energ DENC = -402689.79929597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.89150631
PAW double counting = 61280.15715813 -59658.57096585
entropy T*S EENTRO = -0.00061383
eigenvalues EBANDS = -2453.91540049
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.45152478 eV
energy without entropy = -416.45091095 energy(sigma->0) = -416.45132017
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11116
total energy-change (2. order) :-0.4393152E-01 (-0.6928608E-04)
number of electron 674.0000010 magnetization 0.0577803
augmentation part 200.1563154 magnetization 0.0547679
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.309740 electrons x Angstroem
Tr[quadrupol] -14397.208951
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002807 eV
added-field ion interaction -25.705553 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11524E-01 rms(broyden)= 0.11523E-01
rms(prec ) = 0.13305E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1932
14.2803 8.0315 2.3364 2.3364 2.2846 1.2165 1.2165 1.4839 1.4839 0.9398
0.9398 0.8359 0.6979 0.6979 0.7288 0.7288 0.6563 0.6563 0.5083 0.5003
0.3602 0.3602 0.0900 0.4002 0.3483 0.3483 0.3134 0.3083 0.1649 0.1668
0.1745 0.1718 0.1991 0.2789 0.2709 0.2323 0.2375 0.2454 0.2454 0.2522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.94392154
Ewald energy TEWEN = 352719.54444342
-Hartree energ DENC = -402689.82874545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.84460976
PAW double counting = 61278.96552810 -59657.38296300
entropy T*S EENTRO = -0.00067943
eigenvalues EBANDS = -2451.53220454
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.49545630 eV
energy without entropy = -416.49477687 energy(sigma->0) = -416.49522982
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11112
total energy-change (2. order) :-0.3538928E-01 (-0.4753951E-04)
number of electron 674.0000010 magnetization 0.0835390
augmentation part 200.1561985 magnetization 0.0771665
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.317702 electrons x Angstroem
Tr[quadrupol] -14397.312707
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002953 eV
added-field ion interaction -24.470469 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96862E-02 rms(broyden)= 0.96858E-02
rms(prec ) = 0.11475E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1994
14.1696 8.5331 2.4698 2.3980 2.3980 1.2091 1.2091 1.5046 1.5046 0.9392
0.9241 0.9241 0.7933 0.7933 0.7042 0.7042 0.6744 0.6744 0.5581 0.5581
0.3581 0.3581 0.4257 0.0916 0.3599 0.3599 0.3353 0.3072 0.3072 0.1650
0.1665 0.1718 0.1745 0.1991 0.2764 0.2289 0.2657 0.2384 0.2488 0.2488
0.2459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.17885925
Ewald energy TEWEN = 352719.54444342
-Hartree energ DENC = -402691.23853234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.81230988
PAW double counting = 61278.20035255 -59656.62158072
entropy T*S EENTRO = -0.00061074
eigenvalues EBANDS = -2451.35672018
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.53084558 eV
energy without entropy = -416.53023484 energy(sigma->0) = -416.53064200
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10031
total energy-change (2. order) :-0.1965220E-01 (-0.2128501E-04)
number of electron 674.0000010 magnetization 0.0686312
augmentation part 200.1555051 magnetization 0.0562000
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.323633 electrons x Angstroem
Tr[quadrupol] -14397.448156
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003064 eV
added-field ion interaction -22.996103 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90679E-02 rms(broyden)= 0.90677E-02
rms(prec ) = 0.10451E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1980
14.2501 8.6689 2.6898 2.4241 2.4241 1.2333 1.2333 1.5275 1.5275 1.0016
0.8469 0.8469 0.8638 0.8638 0.6928 0.6928 0.6583 0.6583 0.6695 0.5435
0.4818 0.3579 0.3579 0.0917 0.4294 0.3593 0.3593 0.1650 0.1665 0.1717
0.1743 0.3228 0.3102 0.3011 0.1991 0.2757 0.2321 0.2624 0.2362 0.2486
0.2486 0.2461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.65311453
Ewald energy TEWEN = 352719.54444342
-Hartree energ DENC = -402692.83770176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.79622659
PAW double counting = 61277.67868588 -59656.10206484
entropy T*S EENTRO = -0.00061613
eigenvalues EBANDS = -2451.23321877
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.55049777 eV
energy without entropy = -416.54988164 energy(sigma->0) = -416.55029240
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8929
total energy-change (2. order) :-0.6628774E-02 (-0.6903815E-05)
number of electron 674.0000010 magnetization -0.0101206
augmentation part 200.1549058 magnetization -0.0192366
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.329384 electrons x Angstroem
Tr[quadrupol] -14397.498667
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003174 eV
added-field ion interaction -23.404806 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88974E-02 rms(broyden)= 0.88972E-02
rms(prec ) = 0.10176E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2169
15.0557 8.5075 3.1549 2.4085 2.4085 1.2200 1.2200 1.6104 1.6104 1.1964
0.9053 0.9053 0.8721 0.6979 0.6979 0.7783 0.7783 0.6551 0.6551 0.6242
0.5386 0.3580 0.3580 0.0921 0.4317 0.3621 0.3621 0.3406 0.1650 0.1665
0.1717 0.1744 0.1990 0.3116 0.3048 0.2922 0.2744 0.2287 0.2369 0.2494
0.2494 0.2461 0.2529
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.24430188
Ewald energy TEWEN = 352719.54444342
-Hartree energ DENC = -402694.38121177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.79175096
PAW double counting = 61276.91612604 -59655.33870820
entropy T*S EENTRO = -0.00062264
eigenvalues EBANDS = -2449.28383955
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.55712655 eV
energy without entropy = -416.55650391 energy(sigma->0) = -416.55691900
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9337
total energy-change (2. order) :-0.5695488E-02 (-0.9407981E-05)
number of electron 674.0000010 magnetization -0.0497782
augmentation part 200.1546016 magnetization -0.0417349
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.339163 electrons x Angstroem
Tr[quadrupol] -14397.596861
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003365 eV
added-field ion interaction -24.099636 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83593E-02 rms(broyden)= 0.83590E-02
rms(prec ) = 0.93069E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2207
15.3851 8.4496 3.3653 2.4326 2.4326 1.2399 1.2399 1.6564 1.6564 1.3107
0.9562 0.9562 0.8255 0.8255 0.6956 0.6956 0.7513 0.7513 0.6347 0.6347
0.5179 0.5179 0.3612 0.3612 0.0881 0.4188 0.3609 0.3609 0.1651 0.1662
0.1743 0.1717 0.3257 0.3091 0.3091 0.1990 0.2868 0.2734 0.2321 0.2321
0.2440 0.2440 0.2501 0.2459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.54927991
Ewald energy TEWEN = 352719.54444342
-Hartree energ DENC = -402696.95123030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.78730162
PAW double counting = 61275.38638339 -59653.80860229
entropy T*S EENTRO = -0.00062237
eigenvalues EBANDS = -2446.02040873
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.56282204 eV
energy without entropy = -416.56219967 energy(sigma->0) = -416.56261458
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8706
total energy-change (2. order) :-0.2292664E-02 (-0.6215195E-05)
number of electron 674.0000010 magnetization -0.0286670
augmentation part 200.1540668 magnetization -0.0119058
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.346050 electrons x Angstroem
Tr[quadrupol] -14397.600485
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003503 eV
added-field ion interaction -25.621509 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78175E-02 rms(broyden)= 0.78173E-02
rms(prec ) = 0.86308E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1903
13.0619 7.6440 3.3209 2.5818 2.3024 1.1993 1.1993 1.4210 1.4210 1.2750
1.2750 0.6006 0.6006 0.7301 0.7301 0.7636 0.7268 0.5777 0.5777 0.3944
0.3944 0.1034 0.3821 0.3755 0.3339 0.3339 0.1646 0.1646 0.1708 0.1728
0.3222 0.3038 0.2861 0.2209 0.2226 0.2705 0.2536 0.2433 0.2433 0.2474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.02726873
Ewald energy TEWEN = 352719.54444342
-Hartree energ DENC = -402698.50620303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.78484160
PAW double counting = 61274.55949507 -59652.97977251
entropy T*S EENTRO = -0.00061061
eigenvalues EBANDS = -2442.94521070
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.56511470 eV
energy without entropy = -416.56450409 energy(sigma->0) = -416.56491116
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7812
total energy-change (2. order) :-0.9401151E-03 (-0.3398902E-05)
number of electron 674.0000010 magnetization -0.0399537
augmentation part 200.1532178 magnetization -0.0278698
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.348926 electrons x Angstroem
Tr[quadrupol] -14397.621943
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003562 eV
added-field ion interaction -25.834446 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64689E-02 rms(broyden)= 0.64688E-02
rms(prec ) = 0.72603E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1840
13.1198 7.9023 3.4128 2.5620 2.2111 1.2472 1.2472 1.4246 1.4246 1.2807
1.2807 0.8010 0.8010 0.7756 0.5839 0.5839 0.6206 0.6206 0.5401 0.5401
0.0978 0.4159 0.4159 0.3900 0.1642 0.1642 0.1705 0.1728 0.3490 0.3223
0.3223 0.2112 0.2112 0.3095 0.3022 0.2841 0.2702 0.2537 0.2430 0.2464
0.2488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.81427352
Ewald energy TEWEN = 352719.54444342
-Hartree energ DENC = -402699.29073710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.78406191
PAW double counting = 61274.64224198 -59653.06044052
entropy T*S EENTRO = -0.00061107
eigenvalues EBANDS = -2441.94992026
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.56605481 eV
energy without entropy = -416.56544374 energy(sigma->0) = -416.56585112
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6624
total energy-change (2. order) :-0.3099666E-03 (-0.1184185E-05)
number of electron 674.0000010 magnetization -0.0488523
augmentation part 200.1530283 magnetization -0.0354267
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.351709 electrons x Angstroem
Tr[quadrupol] -14397.591882
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003619 eV
added-field ion interaction -27.089864 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61078E-02 rms(broyden)= 0.61076E-02
rms(prec ) = 0.68295E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1850
13.2888 7.9261 3.5504 2.5538 2.2284 1.2460 1.2460 1.5842 1.5127 1.2371
1.0299 1.0299 0.8993 0.6120 0.6120 0.8099 0.6795 0.6795 0.5605 0.5605
0.4242 0.4242 0.1075 0.3950 0.3813 0.1618 0.1643 0.1704 0.1727 0.3459
0.2014 0.2102 0.3234 0.3234 0.3025 0.2827 0.2768 0.2661 0.2537 0.2441
0.2459 0.2481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.55879868
Ewald energy TEWEN = 352719.54444342
-Hartree energ DENC = -402699.93913078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.78341342
PAW double counting = 61274.44700842 -59652.86503148
entropy T*S EENTRO = -0.00062320
eigenvalues EBANDS = -2440.04587658
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.56636478 eV
energy without entropy = -416.56574159 energy(sigma->0) = -416.56615705
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7075
total energy-change (2. order) :-0.6774741E-04 (-0.1669863E-05)
number of electron 674.0000010 magnetization -0.0476076
augmentation part 200.1527278 magnetization -0.0332974
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.355430 electrons x Angstroem
Tr[quadrupol] -14397.574621
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003696 eV
added-field ion interaction -28.436889 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54233E-02 rms(broyden)= 0.54231E-02
rms(prec ) = 0.60290E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1857
13.2615 7.7484 3.7036 2.5320 2.5320 1.6879 1.2347 1.2347 1.4989 1.2314
1.2314 1.2879 0.8658 0.8658 0.6185 0.6185 0.6937 0.6937 0.5605 0.5605
0.4895 0.4303 0.4303 0.1073 0.3728 0.3728 0.3410 0.1630 0.1639 0.1702
0.1733 0.1959 0.2142 0.3090 0.2987 0.2987 0.2865 0.2673 0.2369 0.2506
0.2506 0.2479 0.2530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.21169640
Ewald energy TEWEN = 352719.54444342
-Hartree energ DENC = -402700.92751038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.78298328
PAW double counting = 61274.30281813 -59652.72095143
entropy T*S EENTRO = -0.00062406
eigenvalues EBANDS = -2437.70992121
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.56643253 eV
energy without entropy = -416.56580847 energy(sigma->0) = -416.56622451
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6473
total energy-change (2. order) : 0.6012253E-04 (-0.1129102E-05)
number of electron 674.0000010 magnetization -0.0315713
augmentation part 200.1523516 magnetization -0.0180864
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.358343 electrons x Angstroem
Tr[quadrupol] -14397.605769
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003757 eV
added-field ion interaction -28.669943 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47057E-02 rms(broyden)= 0.47055E-02
rms(prec ) = 0.52416E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1933
13.1964 8.0842 3.8339 2.9321 2.5283 1.2151 1.2151 1.6237 1.6237 1.3543
1.3543 1.2216 0.8515 0.8515 0.6212 0.6212 0.6836 0.6836 0.6802 0.5771
0.5771 0.4446 0.4446 0.0904 0.3813 0.3680 0.3680 0.3350 0.1646 0.1646
0.1713 0.1713 0.1952 0.2130 0.3109 0.2893 0.2893 0.2861 0.2290 0.2671
0.2450 0.2450 0.2538 0.2474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.97858150
Ewald energy TEWEN = 352719.54444342
-Hartree energ DENC = -402701.81986684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.78294779
PAW double counting = 61274.23879241 -59652.65676783
entropy T*S EENTRO = -0.00063001
eigenvalues EBANDS = -2436.58450616
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.56637241 eV
energy without entropy = -416.56574239 energy(sigma->0) = -416.56616240
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6644
total energy-change (2. order) :-0.8744086E-05 (-0.9951605E-06)
number of electron 674.0000010 magnetization -0.0315713
augmentation part 200.1523516 magnetization -0.0180864
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.360906 electrons x Angstroem
Tr[quadrupol] -14397.573738
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003811 eV
added-field ion interaction -29.951845 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.69662582
Ewald energy TEWEN = 352719.54444342
-Hartree energ DENC = -402702.54823077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.78314022
PAW double counting = 61274.31507830 -59652.73231012
entropy T*S EENTRO = -0.00064297
eigenvalues EBANDS = -2434.57511837
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.56638115 eV
energy without entropy = -416.56573818 energy(sigma->0) = -416.56616683
--------------------------------------------------------------------------------------------------------
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 -73.7049 2 -73.6943 3 -73.6999 4 -73.7002 5 -73.7093
6 -73.7055 7 -73.7053 8 -73.7094 9 -73.7052 10 -73.6942
11 -73.7022 12 -73.6886 13 -73.7020 14 -73.6898 15 -73.7111
16 -73.7033 17 -74.2142 18 -74.2291 19 -74.2191 20 -74.2167
21 -74.2091 22 -74.2268 23 -74.2180 24 -74.2395 25 -74.2243
26 -74.2160 27 -74.2152 28 -74.2124 29 -74.2230 30 -74.2184
31 -74.2160 32 -74.2328 33 -74.2616 34 -74.2135 35 -74.2459
36 -74.2237 37 -74.2044 38 -74.2058 39 -74.2142 40 -74.2099
41 -74.2284 42 -74.2181 43 -74.2238 44 -74.2252 45 -74.2065
46 -74.2211 47 -74.2320 48 -74.2073 49 -73.8107 50 -73.6643
51 -73.7295 52 -73.6878 53 -73.7312 54 -73.6911 55 -73.7204
56 -73.7077 57 -73.6925 58 -73.7081 59 -73.6984 60 -73.7133
61 -73.7260 62 -73.7434 63 -73.7032 64 -73.7062 65 -40.2269
66 -39.1390 67 -39.3162 68 -39.6355 69 -76.4569 70 -75.9973
71 -77.0200 72 -77.0562 73 -95.1505
E-fermi : -0.0518 XC(G=0): -5.1498 alpha+bet : -5.4282
Fermi energy: -0.0518369808
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.1748 1.00000
2 -21.1753 1.00000
3 -20.6672 1.00000
4 -20.3687 1.00000
5 -11.1629 1.00000
6 -9.6547 1.00000
7 -9.0003 1.00000
8 -8.3142 1.00000
9 -8.2778 1.00000
10 -7.8183 1.00000
11 -7.8159 1.00000
12 -7.8148 1.00000
13 -7.8096 1.00000
14 -7.8075 1.00000
15 -7.8058 1.00000
16 -7.2010 1.00000
17 -7.1461 1.00000
18 -7.1243 1.00000
19 -6.8904 1.00000
20 -6.8847 1.00000
21 -6.8816 1.00000
22 -6.8494 1.00000
23 -6.8053 1.00000
24 -6.7415 1.00000
25 -6.7399 1.00000
26 -6.7381 1.00000
27 -6.7310 1.00000
28 -6.7220 1.00000
29 -6.7182 1.00000
30 -6.7171 1.00000
31 -6.7151 1.00000
32 -6.7108 1.00000
33 -6.2813 1.00000
34 -6.2786 1.00000
35 -6.2769 1.00000
36 -5.9928 1.00000
37 -5.9865 1.00000
38 -5.9811 1.00000
39 -5.9792 1.00000
40 -5.9748 1.00000
41 -5.9715 1.00000
42 -5.9696 1.00000
43 -5.9663 1.00000
44 -5.9651 1.00000
45 -5.9634 1.00000
46 -5.9623 1.00000
47 -5.9609 1.00000
48 -5.9595 1.00000
49 -5.9548 1.00000
50 -5.9540 1.00000
51 -5.8830 1.00000
52 -5.8715 1.00000
53 -5.8688 1.00000
54 -5.8191 1.00000
55 -5.8120 1.00000
56 -5.8095 1.00000
57 -5.8072 1.00000
58 -5.8063 1.00000
59 -5.8029 1.00000
60 -5.6476 1.00000
61 -5.6197 1.00000
62 -5.6159 1.00000
63 -5.6139 1.00000
64 -5.6104 1.00000
65 -5.6076 1.00000
66 -5.5086 1.00000
67 -5.4958 1.00000
68 -5.4890 1.00000
69 -5.4851 1.00000
70 -5.4836 1.00000
71 -5.4804 1.00000
72 -5.4382 1.00000
73 -5.1433 1.00000
74 -5.1417 1.00000
75 -5.1387 1.00000
76 -5.1380 1.00000
77 -5.1366 1.00000
78 -5.1341 1.00000
79 -5.0571 1.00000
80 -5.0451 1.00000
81 -5.0365 1.00000
82 -4.9989 1.00000
83 -4.9860 1.00000
84 -4.9799 1.00000
85 -4.9728 1.00000
86 -4.9697 1.00000
87 -4.9683 1.00000
88 -4.9416 1.00000
89 -4.9387 1.00000
90 -4.9358 1.00000
91 -4.9327 1.00000
92 -4.9302 1.00000
93 -4.9276 1.00000
94 -4.6668 1.00000
95 -4.5655 1.00000
96 -4.5410 1.00000
97 -4.5254 1.00000
98 -4.5237 1.00000
99 -4.5186 1.00000
100 -4.5073 1.00000
101 -4.4855 1.00000
102 -4.4776 1.00000
103 -4.4733 1.00000
104 -4.4722 1.00000
105 -4.4683 1.00000
106 -4.4644 1.00000
107 -4.4620 1.00000
108 -4.4601 1.00000
109 -4.4580 1.00000
110 -4.4563 1.00000
111 -4.4507 1.00000
112 -4.4314 1.00000
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spin component 2
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soft charge-density along one line, spin component 1
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total charge-density along one line
soft charge-density along one line, spin component 2
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total charge-density along one line
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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) -37.70154
E6 (eV) : -19.9339
E8 (eV) : -17.7677
% E8 : 47.13
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65228 1353.65228 1353.65228
Ewald 388366.58896387617.82610************ -484.20280 -144.24337 31.14984
Hartree398669.54867398057.87892************ -300.59711 -98.56999 74.15090
E(xc) -2989.86420 -2990.32105 -3009.34886 -0.75011 -0.23493 -0.23162
Local ************************805079.48642 760.90564 247.35016 -106.09548
n-local 307.03895 307.65949 244.46168 -0.06204 -0.17907 -0.20920
augment 3335.64754 3335.58396 3451.73332 1.05440 -0.46802 -0.24430
Kinetic 9843.31956 9844.89931 10185.95269 24.18927 -5.39218 2.88860
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.67269 -39.61608 -26.67094 0.02706 0.01617 -0.01916
-------------------------------------------------------------------------------------
Total -70.88509 -69.52245 3.03748 0.56431 -1.72125 1.38959
in kB -36.72252 -36.01660 1.57359 0.29235 -0.89170 0.71989
external pressure = -23.72 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
11.086899180 0.000000000 0.000000000 0.090196545 -0.052074996 0.000000000
5.543449320 9.601536500 0.000000000 0.000000000 0.104149997 0.000000000
0.000000000 0.000000000 29.052411640 0.000000000 0.000000000 0.034420550
length of vectors
11.086899180 11.086899184 29.052411640 0.104149997 0.104149997 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
-.511E+02 0.109E+01 -.576E+01 0.227E-12 -.284E-12 -.841E-11 0.511E+02 -.101E+01 0.572E+01 0.213E-01 -.802E-01 0.376E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00397 6.36726 0.01846 0.003571 -0.002452 -0.008956
9.62004 8.76698 0.01304 0.001813 -0.003605 0.000923
8.23453 6.36749 0.01641 -0.003570 -0.003990 -0.026865
6.84608 8.76829 0.02017 -0.001286 -0.002998 -0.016200
12.38954 3.96510 0.02042 0.006123 -0.005274 -0.012911
11.00635 1.56304 0.02836 -0.000473 -0.003129 -0.008322
9.62025 3.96477 0.01991 -0.000804 -0.004752 -0.021396
2.69229 1.56657 0.02367 0.000016 0.005404 0.001028
15.16078 8.76699 0.02376 0.003691 -0.002735 -0.008992
13.77297 6.36763 0.01449 0.002196 -0.001493 -0.005796
12.38913 8.76556 0.01947 0.002200 -0.004656 0.002908
5.45951 6.36737 0.01139 0.000490 -0.003962 -0.013774
8.23246 1.56149 0.02440 0.001036 -0.001229 -0.007210
6.84825 3.96332 0.01608 -0.002693 -0.000983 -0.014300
5.46134 1.56396 0.02810 0.000693 -0.001760 0.001793
4.07481 3.96360 0.02015 0.001363 -0.000837 -0.014016
12.39040 7.16267 2.31715 0.003437 -0.002765 -0.001555
11.00860 4.75995 2.31380 0.004710 0.001358 -0.026980
9.62226 7.16582 2.31118 0.000065 0.003418 -0.013302
13.77724 4.76198 2.30977 0.011199 0.003122 0.003731
11.00697 9.56194 2.32137 -0.000186 0.002192 0.000493
4.08546 2.36629 2.33073 0.003928 0.010496 -0.003670
8.23884 9.56989 2.31105 -0.000452 0.008469 -0.013152
12.40031 2.36193 2.32281 0.003032 0.009689 0.000866
8.23630 4.76032 2.30471 -0.002089 0.005702 -0.023518
6.84641 7.16435 2.30249 0.006072 0.002866 -0.008033
5.46292 4.76003 2.30458 -0.000183 0.008903 -0.002148
15.16102 7.16158 2.30918 0.003643 -0.000508 -0.005464
9.62187 2.35796 2.31667 -0.000530 0.005857 -0.010912
13.77495 9.56272 2.32348 0.006191 0.001613 -0.008869
6.84821 2.36189 2.32201 0.003485 0.005585 -0.010320
16.54991 9.56249 2.32546 0.003674 0.002218 -0.010721
5.46956 3.16203 4.58780 0.002969 0.011094 -0.011033
4.07247 5.55803 4.55236 0.014147 0.008794 0.004800
2.69498 3.15843 4.58477 0.029102 0.014867 0.018684
12.38918 5.55427 4.57072 0.005011 0.008731 -0.014030
6.84647 0.75852 4.58687 0.007251 0.010682 -0.010404
11.00561 7.96118 4.58057 0.004733 0.012946 -0.020970
4.07823 0.76394 4.58505 0.002525 0.003792 -0.010501
13.77818 7.96661 4.57326 0.003582 -0.002343 -0.007231
9.62958 5.55842 4.55735 0.000472 0.009346 -0.032985
8.24481 3.15324 4.56080 -0.025813 0.022158 -0.007585
6.85456 5.56510 4.54059 0.007264 -0.014002 -0.001583
11.01730 3.14574 4.57004 -0.005520 0.021132 -0.021103
8.23354 7.98319 4.55150 0.004596 0.002688 -0.021960
1.30813 0.76344 4.58603 0.005223 0.002901 -0.020632
5.46297 7.96793 4.56862 0.002620 0.001077 -0.028801
9.62318 0.75812 4.58589 -0.003174 0.011139 -0.019501
6.84632 3.95349 6.82785 0.042798 0.061101 0.139104
5.45650 1.54653 6.89164 0.018132 0.022749 -0.007552
4.05234 3.96346 6.86688 0.053483 0.044191 0.051992
8.23606 1.55088 6.87870 0.009674 0.025828 -0.009548
5.46474 6.37724 6.81420 0.017993 0.021307 -0.029488
15.15987 8.76197 6.88752 0.011459 0.004752 -0.016367
13.76291 6.36918 6.84535 0.011940 0.010353 0.010883
12.39026 8.76021 6.88771 0.005122 0.013652 -0.013172
2.68630 1.55428 6.89241 0.010116 0.007056 -0.014068
12.38771 3.95670 6.88116 0.003167 0.013893 -0.024524
11.00635 1.55352 6.89211 0.000723 0.015614 -0.028425
9.64791 3.95525 6.83760 -0.017905 0.016726 -0.045518
9.62359 8.76854 6.88214 -0.005626 -0.005039 -0.031615
8.26093 6.39599 6.80321 -0.021803 -0.076141 0.138513
6.85190 8.76808 6.88057 0.005982 -0.006531 -0.035119
11.01044 6.36288 6.88027 0.000535 0.005673 -0.040384
8.22705 3.84041 9.29423 0.538552 0.000991 -0.312630
8.10550 5.39837 8.80087 -0.845683 -1.659676 0.760856
5.57243 4.80253 9.47994 -0.423892 0.327988 -0.080327
4.66785 6.08946 9.43525 -0.017213 -0.565781 -0.039014
7.60667 4.58619 9.26726 -0.443162 1.972923 -2.277655
4.63231 5.10353 9.35851 0.424768 0.156520 0.209618
8.78696 3.72491 11.06013 -1.538159 0.288250 1.994718
6.51641 5.01506 11.60050 1.730932 -1.245649 0.326524
7.48698 3.90025 11.79472 0.312716 0.394482 -0.136323
-----------------------------------------------------------------------------------
total drift: -0.000624 0.002578 -0.005964
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.2679243426 eV
energy without entropy= -454.2672813754 energy(sigma->0) = -454.26771002
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.791
2 0.375 0.213 7.203 7.791
3 0.375 0.214 7.202 7.791
4 0.375 0.214 7.203 7.792
5 0.376 0.214 7.202 7.791
6 0.376 0.214 7.203 7.793
7 0.375 0.214 7.202 7.792
8 0.376 0.214 7.202 7.792
9 0.375 0.214 7.202 7.791
10 0.375 0.214 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.374 0.213 7.203 7.791
13 0.375 0.214 7.202 7.791
14 0.375 0.213 7.203 7.791
15 0.375 0.215 7.201 7.791
16 0.375 0.214 7.202 7.791
17 0.365 0.273 7.198 7.835
18 0.366 0.274 7.197 7.837
19 0.365 0.273 7.197 7.836
20 0.366 0.274 7.198 7.837
21 0.365 0.272 7.198 7.835
22 0.366 0.273 7.197 7.836
23 0.365 0.273 7.198 7.836
24 0.366 0.274 7.195 7.835
25 0.366 0.274 7.197 7.837
26 0.366 0.274 7.198 7.837
27 0.366 0.274 7.198 7.838
28 0.365 0.273 7.198 7.836
29 0.365 0.274 7.197 7.837
30 0.365 0.273 7.197 7.835
31 0.365 0.273 7.198 7.837
32 0.366 0.273 7.196 7.834
33 0.366 0.276 7.190 7.832
34 0.366 0.274 7.200 7.839
35 0.366 0.275 7.194 7.834
36 0.365 0.273 7.198 7.836
37 0.365 0.272 7.199 7.835
38 0.364 0.271 7.199 7.835
39 0.365 0.273 7.198 7.836
40 0.365 0.272 7.199 7.836
41 0.367 0.274 7.198 7.840
42 0.366 0.274 7.198 7.839
43 0.367 0.275 7.199 7.841
44 0.366 0.275 7.199 7.840
45 0.366 0.273 7.202 7.842
46 0.366 0.274 7.198 7.837
47 0.366 0.274 7.196 7.836
48 0.365 0.273 7.199 7.837
49 0.362 0.220 7.206 7.788
50 0.374 0.212 7.208 7.794
51 0.363 0.212 7.207 7.781
52 0.375 0.214 7.207 7.796
53 0.372 0.217 7.216 7.804
54 0.375 0.214 7.204 7.794
55 0.377 0.216 7.207 7.800
56 0.376 0.215 7.202 7.793
57 0.375 0.214 7.203 7.793
58 0.376 0.215 7.203 7.794
59 0.375 0.215 7.203 7.793
60 0.377 0.217 7.215 7.809
61 0.377 0.217 7.200 7.794
62 0.384 0.226 7.217 7.827
63 0.375 0.215 7.203 7.793
64 0.376 0.216 7.203 7.794
65 1.180 0.678 0.374 2.233
66 1.071 0.561 0.285 1.917
67 1.146 0.626 0.337 2.109
68 1.161 0.609 0.338 2.107
69 0.149 0.637 0.000 0.786
70 0.148 0.636 0.000 0.784
71 0.156 0.617 0.000 0.773
72 0.157 0.615 0.000 0.772
73 0.528 0.679 0.095 1.302
--------------------------------------------------
tot 29.39 21.29 462.29 512.97
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 -0.001 -0.001
18 0.000 0.000 -0.000 -0.000
19 0.000 0.000 -0.001 -0.001
20 0.000 0.000 -0.000 -0.000
21 0.000 0.000 -0.001 -0.001
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 -0.001 -0.001
36 0.000 0.000 -0.000 -0.000
37 0.000 0.000 -0.000 -0.000
38 0.000 0.000 -0.001 -0.000
39 -0.000 0.000 -0.001 -0.001
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 -0.02 -0.02
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): 6194.348
User time (sec): 4819.589
System time (sec): 1374.759
Elapsed time (sec): 6208.709
Maximum memory used (kb): 222780.
Average memory used (kb): N/A
Minor page faults: 270290
Major page faults: 10
Voluntary context switches: 3723