./iterations/neb1_max2_image05_iter16_OUTCAR.out output for 564: 4940072_SO2_t_3991047
Status:
running
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 2024.09.28 01:07:44
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.661 0.663 0.001- 3 2.77 10 2.77 2 2.77 11 2.77 7 2.77 5 2.77 19 2.80 17 2.80
18 2.81
2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 8 2.77 3 2.77 4 2.77 23 2.80 19 2.80
21 2.81
3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.77 14 2.77 19 2.80 26 2.80
25 2.80
4 0.161 0.913 0.001- 6 2.77 9 2.77 8 2.77 12 2.77 3 2.77 2 2.77 23 2.79 26 2.80
32 2.80
5 0.911 0.413 0.001- 7 2.77 6 2.77 1 2.77 8 2.77 16 2.77 10 2.77 20 2.79 18 2.80
24 2.81
6 0.911 0.163 0.001- 4 2.77 9 2.77 8 2.77 5 2.77 13 2.77 7 2.77 29 2.79 24 2.79
32 2.81
7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 3 2.77 6 2.77 13 2.77 25 2.79 18 2.79
29 2.81
8 0.161 0.163 0.001- 16 2.77 4 2.77 2 2.77 6 2.77 15 2.77 5 2.77 22 2.80 23 2.80
24 2.80
9 0.911 0.913 0.001- 13 2.77 6 2.77 12 2.77 4 2.77 10 2.77 11 2.77 28 2.80 30 2.80
32 2.80
10 0.910 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 20 2.80 17 2.80
28 2.80
11 0.661 0.913 0.001- 2 2.77 15 2.77 10 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80
30 2.80
12 0.161 0.663 0.001- 9 2.77 4 2.77 3 2.77 16 2.77 10 2.77 14 2.77 27 2.80 26 2.80
28 2.80
13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 31 2.80 29 2.80
30 2.80
14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 3 2.77 16 2.77 12 2.77 27 2.79 25 2.79
31 2.81
15 0.411 0.163 0.001- 11 2.77 2 2.77 13 2.77 8 2.77 14 2.77 16 2.77 22 2.79 31 2.80
21 2.80
16 0.161 0.413 0.001- 8 2.77 15 2.77 12 2.77 5 2.77 14 2.77 10 2.78 27 2.79 20 2.79
22 2.80
17 0.744 0.746 0.080- 36 2.77 40 2.77 19 2.77 21 2.77 38 2.77 30 2.77 20 2.77 28 2.77
18 2.77 1 2.80 10 2.80 11 2.80
18 0.745 0.495 0.080- 36 2.75 41 2.76 20 2.77 25 2.77 29 2.77 17 2.77 24 2.77 19 2.78
44 2.78 7 2.79 5 2.80 1 2.81
19 0.494 0.746 0.080- 45 2.76 21 2.77 17 2.77 38 2.77 23 2.77 41 2.77 26 2.77 25 2.78
18 2.78 3 2.80 1 2.80 2 2.80
20 0.994 0.496 0.079- 34 2.75 36 2.77 18 2.77 28 2.77 27 2.77 17 2.77 24 2.77 22 2.77
35 2.78 5 2.79 16 2.79 10 2.80
21 0.495 0.996 0.080- 39 2.77 19 2.77 23 2.77 30 2.77 38 2.77 17 2.77 37 2.77 31 2.77
22 2.77 11 2.80 15 2.80 2 2.81
22 0.245 0.246 0.080- 33 2.76 35 2.76 23 2.77 27 2.77 31 2.77 24 2.77 21 2.77 20 2.77
39 2.77 15 2.79 8 2.80 16 2.80
23 0.245 0.996 0.080- 45 2.76 24 2.77 22 2.77 21 2.77 39 2.77 19 2.77 32 2.77 26 2.78
46 2.78 4 2.79 2 2.80 8 2.80
24 0.995 0.245 0.080- 35 2.75 23 2.77 44 2.77 22 2.77 29 2.77 20 2.77 18 2.77 46 2.78
32 2.78 6 2.79 8 2.80 5 2.81
25 0.495 0.496 0.080- 43 2.76 41 2.76 18 2.77 42 2.77 31 2.77 26 2.77 27 2.77 19 2.78
29 2.78 7 2.79 14 2.79 3 2.80
26 0.244 0.746 0.080- 43 2.76 45 2.76 32 2.76 28 2.77 27 2.77 25 2.77 19 2.77 23 2.78
47 2.78 4 2.80 3 2.80 12 2.80
27 0.244 0.496 0.079- 34 2.76 43 2.76 22 2.77 28 2.77 31 2.77 20 2.77 26 2.77 25 2.77
33 2.78 14 2.79 16 2.79 12 2.80
28 0.995 0.746 0.080- 34 2.75 32 2.77 40 2.77 26 2.77 27 2.77 20 2.77 17 2.77 30 2.77
47 2.78 9 2.80 12 2.80 10 2.80
29 0.745 0.245 0.080- 42 2.76 44 2.76 30 2.77 24 2.77 18 2.77 32 2.77 31 2.77 25 2.78
48 2.78 6 2.79 13 2.80 7 2.81
30 0.744 0.996 0.080- 40 2.76 37 2.77 29 2.77 21 2.77 31 2.77 17 2.77 48 2.77 28 2.77
32 2.77 9 2.80 11 2.80 13 2.80
31 0.495 0.246 0.080- 33 2.76 42 2.76 22 2.77 30 2.77 21 2.77 27 2.77 25 2.77 29 2.77
37 2.77 13 2.80 15 2.80 14 2.81
32 0.995 0.995 0.080- 46 2.76 26 2.76 48 2.76 28 2.77 29 2.77 30 2.77 23 2.77 47 2.77
24 2.78 9 2.80 4 2.80 6 2.81
33 0.328 0.328 0.157- 31 2.76 22 2.76 39 2.77 37 2.77 43 2.77 34 2.78 27 2.78 51 2.78
49 2.78 35 2.78 42 2.78 50 2.82
34 0.078 0.578 0.157- 28 2.75 20 2.75 27 2.76 47 2.77 36 2.77 35 2.77 33 2.78 43 2.78
40 2.78 51 2.80 55 2.80 53 2.81
35 0.078 0.328 0.157- 24 2.75 51 2.76 44 2.76 22 2.76 46 2.77 39 2.77 36 2.77 34 2.77
20 2.78 33 2.78 58 2.81 57 2.82
36 0.828 0.578 0.157- 18 2.75 41 2.76 17 2.77 20 2.77 35 2.77 34 2.77 44 2.77 55 2.77
38 2.77 40 2.78 64 2.81 58 2.81
37 0.578 0.079 0.158- 30 2.77 40 2.77 33 2.77 21 2.77 42 2.77 48 2.77 38 2.77 39 2.77
31 2.77 50 2.80 52 2.80 56 2.80
38 0.578 0.829 0.158- 19 2.77 21 2.77 17 2.77 45 2.77 40 2.77 41 2.77 37 2.77 36 2.77
39 2.77 61 2.80 64 2.80 56 2.80
39 0.328 0.079 0.158- 45 2.76 33 2.77 21 2.77 35 2.77 23 2.77 46 2.77 38 2.77 37 2.77
22 2.77 50 2.80 57 2.80 61 2.80
40 0.828 0.829 0.158- 30 2.76 48 2.76 37 2.77 28 2.77 17 2.77 38 2.77 47 2.77 55 2.77
34 2.78 36 2.78 56 2.81 54 2.81
41 0.579 0.578 0.157- 18 2.76 36 2.76 25 2.76 42 2.77 19 2.77 38 2.77 44 2.78 43 2.78
62 2.78 45 2.79 64 2.81 60 2.82
42 0.579 0.328 0.157- 29 2.76 44 2.76 31 2.76 48 2.77 41 2.77 37 2.77 25 2.77 49 2.78
33 2.78 43 2.78 60 2.81 52 2.82
43 0.328 0.578 0.157- 25 2.76 26 2.76 27 2.76 47 2.76 33 2.77 34 2.78 41 2.78 42 2.78
45 2.78 62 2.79 49 2.80 53 2.80
44 0.829 0.328 0.158- 42 2.76 46 2.76 29 2.76 35 2.76 48 2.77 24 2.77 36 2.77 41 2.78
18 2.78 58 2.79 60 2.80 59 2.81
45 0.327 0.830 0.157- 23 2.76 46 2.76 26 2.76 39 2.76 19 2.76 38 2.77 47 2.77 43 2.78
62 2.79 41 2.79 61 2.81 63 2.81
46 0.078 0.078 0.158- 32 2.76 45 2.76 44 2.76 48 2.77 35 2.77 39 2.77 24 2.78 47 2.78
23 2.78 57 2.79 63 2.80 59 2.81
47 0.079 0.827 0.158- 43 2.76 34 2.77 45 2.77 40 2.77 32 2.77 48 2.78 46 2.78 53 2.78
28 2.78 26 2.78 63 2.80 54 2.80
48 0.828 0.078 0.158- 32 2.76 40 2.76 44 2.77 46 2.77 42 2.77 30 2.77 37 2.77 47 2.78
29 2.78 59 2.80 52 2.80 54 2.80
49 0.413 0.410 0.236- 66 2.74 52 2.76 60 2.77 50 2.77 42 2.78 33 2.78 53 2.78 62 2.80
51 2.80 43 2.80
50 0.412 0.160 0.237- 61 2.76 56 2.76 49 2.77 51 2.77 52 2.78 57 2.78 39 2.80 37 2.80
33 2.82
51 0.160 0.409 0.235- 57 2.75 35 2.76 58 2.76 50 2.77 33 2.78 53 2.79 55 2.79 34 2.80
49 2.80
52 0.662 0.161 0.237- 49 2.76 54 2.76 59 2.77 56 2.77 60 2.77 50 2.78 48 2.80 37 2.80
42 2.82
53 0.162 0.660 0.236- 47 2.78 49 2.78 54 2.78 51 2.79 55 2.79 63 2.79 62 2.79 43 2.80
34 2.81
54 0.911 0.911 0.237- 52 2.76 56 2.77 59 2.77 55 2.78 63 2.78 53 2.78 47 2.80 48 2.80
40 2.81
55 0.909 0.662 0.235- 64 2.75 56 2.76 36 2.77 58 2.77 40 2.77 54 2.78 53 2.79 51 2.79
34 2.80
56 0.661 0.912 0.237- 55 2.76 50 2.76 52 2.77 61 2.77 54 2.77 64 2.77 38 2.80 37 2.80
40 2.81
57 0.161 0.161 0.237- 51 2.75 63 2.76 61 2.77 59 2.77 58 2.78 50 2.78 46 2.79 39 2.80
35 2.82
58 0.911 0.411 0.237- 60 2.76 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.79 35 2.81
36 2.81
59 0.911 0.161 0.237- 52 2.77 57 2.77 60 2.77 58 2.77 63 2.77 54 2.77 48 2.80 46 2.81
44 2.81
60 0.662 0.411 0.237- 58 2.76 59 2.77 49 2.77 64 2.77 52 2.77 66 2.78 62 2.78 44 2.80
42 2.81 41 2.82
61 0.411 0.912 0.237- 62 2.76 50 2.76 57 2.77 56 2.77 63 2.77 64 2.77 38 2.80 39 2.80
45 2.81
62 0.412 0.662 0.236- 66 2.26 64 2.76 61 2.76 63 2.77 41 2.78 60 2.78 45 2.79 53 2.79
43 2.79 49 2.80
63 0.162 0.912 0.237- 57 2.76 61 2.77 59 2.77 62 2.77 54 2.78 53 2.79 47 2.80 46 2.80
45 2.81
64 0.661 0.662 0.237- 55 2.75 62 2.76 56 2.77 58 2.77 61 2.77 60 2.77 38 2.80 41 2.81
36 2.81
65 0.577 0.362 0.331- 71 0.96 66 2.00 73 2.04
66 0.461 0.551 0.304- 69 1.02 65 2.00 62 2.26 49 2.74 60 2.78
67 0.244 0.508 0.331- 70 0.98 68 1.55
68 0.103 0.647 0.330- 70 0.97 67 1.55
69 0.419 0.563 0.336- 66 1.02
70 0.152 0.555 0.316- 68 0.97 67 0.98
71 0.605 0.341 0.363- 65 0.96
72 0.337 0.466 0.392-
73 0.460 0.478 0.386- 65 2.04
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6659
direct lattice vectors reciprocal lattice vectors
11.086898820 0.000000000 0.000000000 0.090196548 -0.052074996 0.000000000
5.543449010 9.601536250 0.000000000 0.000000000 0.104150000 0.000000000
0.000000000 0.000000000 29.052412360 0.000000000 0.000000000 0.034420550
length of vectors
11.086898820 11.086898813 29.052412360 0.104150000 0.104150000 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660726930 0.663015540 0.000712910
0.410960540 0.913064980 0.000576970
0.410913360 0.663110720 0.000768660
0.160743350 0.913077170 0.001009810
0.910672500 0.412902260 0.000735600
0.911049710 0.162708810 0.001080770
0.660968520 0.412918520 0.000847410
0.160911250 0.162961850 0.000672090
0.910799200 0.913030290 0.001169660
0.910499840 0.663201100 0.000613850
0.660681310 0.913003200 0.000819300
0.160771470 0.663089230 0.000647330
0.660950820 0.162747490 0.000950280
0.411094640 0.412825040 0.000767480
0.411001120 0.162796020 0.000868800
0.160880580 0.412854270 0.000554060
0.744311800 0.745790870 0.079788630
0.744607080 0.495428430 0.079838350
0.494359650 0.746121020 0.079713490
0.994332200 0.495710440 0.079395810
0.494501860 0.995696520 0.079993100
0.244621680 0.245755800 0.079730760
0.244559180 0.996141270 0.079709170
0.994918130 0.245303210 0.079902290
0.494522520 0.495740580 0.079692510
0.244250650 0.745755890 0.079782560
0.244461790 0.495555840 0.079454740
0.994574930 0.745526510 0.079853290
0.744950040 0.245180230 0.079962540
0.744368720 0.995645540 0.080125430
0.494571610 0.245577360 0.079930280
0.994942630 0.994885770 0.080476410
0.328412980 0.328052110 0.157336700
0.077825370 0.578067580 0.156770520
0.077643550 0.328053090 0.157261700
0.827833340 0.577939700 0.157246390
0.578131150 0.078602990 0.157877980
0.577944920 0.828510170 0.157695140
0.327776430 0.078812410 0.157684360
0.827681510 0.829054130 0.157586200
0.578531830 0.578171090 0.157274570
0.579212980 0.328008680 0.157402990
0.327998590 0.578385160 0.157011060
0.828550700 0.327513050 0.157717370
0.327340730 0.829808960 0.157185660
0.077887850 0.078272150 0.157899380
0.078557540 0.827435860 0.158312660
0.828435150 0.078062420 0.158073380
0.413014730 0.409582180 0.235708950
0.411687310 0.160475500 0.236944290
0.160477850 0.409292710 0.235198330
0.661814410 0.160845660 0.237188480
0.161621930 0.660120430 0.236329250
0.910880410 0.911410390 0.237309700
0.909342850 0.661852600 0.235466640
0.661062720 0.911538120 0.237042550
0.161171520 0.160539830 0.236936820
0.910711250 0.411016280 0.236713360
0.911330760 0.160997120 0.237302740
0.662054970 0.410982130 0.236975890
0.411314370 0.911638260 0.236843440
0.412134240 0.662299450 0.235509080
0.161579160 0.911665140 0.237087750
0.661314710 0.661531690 0.236778600
0.577298350 0.361981180 0.331366760
0.460679220 0.551010550 0.303997080
0.243711030 0.507948250 0.330946710
0.103475100 0.646527820 0.330372050
0.419209480 0.562553340 0.336161100
0.151853610 0.555044070 0.316221990
0.604948440 0.341394610 0.363053610
0.336888990 0.465819220 0.392107680
0.460342540 0.478381560 0.385738170
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065516 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716667 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716667 0.034716667 0.034420550
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 -0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970587
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086898820 0.000000000 0.000000000 0.090196548 -0.052074996 0.000000000
5.543449010 9.601536250 0.000000000 0.000000000 0.104150000 0.000000000
0.000000000 0.000000000 29.052412360 0.000000000 0.000000000 0.034420550
length of vectors
11.086898820 11.086898813 29.052412360 0.104150000 0.104150000 0.034420550
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006552 -0.01735833 0.00000000 0.222
0.03006552 0.01735833 0.00000000 0.222
0.00000000 0.03471667 0.00000000 0.222
-0.03006552 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 -0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.66072693 0.66301554 0.00071291
0.41096054 0.91306498 0.00057697
0.41091336 0.66311072 0.00076866
0.16074335 0.91307717 0.00100981
0.91067250 0.41290226 0.00073560
0.91104971 0.16270881 0.00108077
0.66096852 0.41291852 0.00084741
0.16091125 0.16296185 0.00067209
0.91079920 0.91303029 0.00116966
0.91049984 0.66320110 0.00061385
0.66068131 0.91300320 0.00081930
0.16077147 0.66308923 0.00064733
0.66095082 0.16274749 0.00095028
0.41109464 0.41282504 0.00076748
0.41100112 0.16279602 0.00086880
0.16088058 0.41285427 0.00055406
0.74431180 0.74579087 0.07978863
0.74460708 0.49542843 0.07983835
0.49435965 0.74612102 0.07971349
0.99433220 0.49571044 0.07939581
0.49450186 0.99569652 0.07999310
0.24462168 0.24575580 0.07973076
0.24455918 0.99614127 0.07970917
0.99491813 0.24530321 0.07990229
0.49452252 0.49574058 0.07969251
0.24425065 0.74575589 0.07978256
0.24446179 0.49555584 0.07945474
0.99457493 0.74552651 0.07985329
0.74495004 0.24518023 0.07996254
0.74436872 0.99564554 0.08012543
0.49457161 0.24557736 0.07993028
0.99494263 0.99488577 0.08047641
0.32841298 0.32805211 0.15733670
0.07782537 0.57806758 0.15677052
0.07764355 0.32805309 0.15726170
0.82783334 0.57793970 0.15724639
0.57813115 0.07860299 0.15787798
0.57794492 0.82851017 0.15769514
0.32777643 0.07881241 0.15768436
0.82768151 0.82905413 0.15758620
0.57853183 0.57817109 0.15727457
0.57921298 0.32800868 0.15740299
0.32799859 0.57838516 0.15701106
0.82855070 0.32751305 0.15771737
0.32734073 0.82980896 0.15718566
0.07788785 0.07827215 0.15789938
0.07855754 0.82743586 0.15831266
0.82843515 0.07806242 0.15807338
0.41301473 0.40958218 0.23570895
0.41168731 0.16047550 0.23694429
0.16047785 0.40929271 0.23519833
0.66181441 0.16084566 0.23718848
0.16162193 0.66012043 0.23632925
0.91088041 0.91141039 0.23730970
0.90934285 0.66185260 0.23546664
0.66106272 0.91153812 0.23704255
0.16117152 0.16053983 0.23693682
0.91071125 0.41101628 0.23671336
0.91133076 0.16099712 0.23730274
0.66205497 0.41098213 0.23697589
0.41131437 0.91163826 0.23684344
0.41213424 0.66229945 0.23550908
0.16157916 0.91166514 0.23708775
0.66131471 0.66153169 0.23677860
0.57729835 0.36198118 0.33136676
0.46067922 0.55101055 0.30399708
0.24371103 0.50794825 0.33094671
0.10347510 0.64652782 0.33037205
0.41920948 0.56255334 0.33616110
0.15185361 0.55504407 0.31622199
0.60494844 0.34139461 0.36305361
0.33688899 0.46581922 0.39210768
0.46034254 0.47838156 0.38573817
position of ions in cartesian coordinates (Angst):
11.00080546 6.36596774 0.02071176
9.61780709 8.76682650 0.01676237
8.23167531 6.36688162 0.02233143
6.84374199 8.76694355 0.02933742
12.38543649 3.96449602 0.02137095
11.00268395 1.56225454 0.03139898
9.61708387 3.96465214 0.02461930
2.68737745 1.56468411 0.01952584
15.15927543 8.76649343 0.03398144
13.77104108 6.36774940 0.01783382
12.38609352 8.76623332 0.02380264
5.45825836 6.36667528 0.01880650
8.23007728 1.56262592 0.02760793
6.84623924 3.96375459 0.02229715
5.45917927 1.56309189 0.02524074
4.07230331 3.96403524 0.01609678
12.38636328 7.16073807 2.31805218
11.00176560 4.75687403 2.31949667
9.61699925 7.16390802 2.31586918
13.77200604 4.75958176 2.30663981
11.00208498 9.56021623 2.32399253
4.07443056 2.35963322 2.31637092
8.23346122 9.56448651 2.31574368
12.39038248 2.35528766 2.32135428
8.23083377 4.75987115 2.31525966
6.84204199 7.16040221 2.31787583
5.45741166 4.75809736 2.30835187
15.15953981 7.15819981 2.31993071
9.61832982 2.35410687 2.32310469
13.77205097 9.55972674 2.32783703
6.84461097 2.35791992 2.32216745
16.54592681 9.55243179 2.33803385
5.45962162 3.14980423 4.57101069
4.06733016 5.55033682 4.55456179
2.67937176 3.14981364 4.56883176
12.38188374 5.54910898 4.56838696
6.84541323 0.75470946 4.58673618
11.00042073 7.95497043 4.58142423
4.07091669 0.75672021 4.58111105
13.77224045 7.96019328 4.57825926
9.61918582 5.55133068 4.56920566
8.23997510 3.14938723 4.57293657
6.84273582 5.55338608 4.56155006
11.00160967 3.14462842 4.58207007
8.22919721 7.96744081 4.56662261
1.29743238 0.75153289 4.58735790
5.45780800 7.94465540 4.59936468
9.61751173 0.74951916 4.59241302
6.84955045 3.93261815 6.84791361
5.45392330 1.54081133 6.88380322
4.04809495 3.92983879 6.83307887
8.22910912 1.54436544 6.89089753
5.45122993 6.33817024 6.86593482
15.15119597 8.75093990 6.89441926
13.75073831 6.35480173 6.84087392
12.38220058 8.75216630 6.88665791
2.67683670 1.54142900 6.88358620
12.37541127 3.94638771 6.87709415
10.99631125 1.54581968 6.89421706
9.61839495 3.94605982 6.88472128
9.61382101 8.75312780 6.88087328
8.24071385 6.35909218 6.84210691
6.84518102 8.75338589 6.88797108
10.99909647 6.35172050 6.87898953
8.40707261 3.47557542 9.62700375
8.16200279 5.29054777 8.83184852
5.51778475 4.87708354 9.61480029
4.73121197 6.20766030 9.59810503
7.76621884 5.40137629 9.76629090
4.76044411 5.32927576 9.18701165
8.59950576 3.27791272 10.54758319
6.31729924 4.47258013 11.39167401
7.75565495 4.59319789 11.20662438
--------------------------------------------------------------------------------------------------------
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 4612 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9000
total energy-change (2. order) : 0.4226432E+04 (-0.2538991E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14340.164823
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006175 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65850262
Ewald energy TEWEN = 353911.37539004
-Hartree energ DENC = -404398.26378312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.93687083
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00092092
eigenvalues EBANDS = 2471.92305233
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4226.43166879 eV
energy without entropy = 4226.43258972 energy(sigma->0) = 4226.43197577
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11040
total energy-change (2. order) :-0.4331209E+04 (-0.3931113E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14340.164823
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006175 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65850262
Ewald energy TEWEN = 353911.37539004
-Hartree energ DENC = -404398.26378312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.93687083
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00159568
eigenvalues EBANDS = -1859.28481504
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.77687333 eV
energy without entropy = -104.77527765 energy(sigma->0) = -104.77634143
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10200
total energy-change (2. order) :-0.3214796E+03 (-0.3012473E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14340.164823
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006175 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65850262
Ewald energy TEWEN = 353911.37539004
-Hartree energ DENC = -404398.26378312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.93687083
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00605753
eigenvalues EBANDS = -2180.77206299
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.25646807 eV
energy without entropy = -426.26252560 energy(sigma->0) = -426.25848725
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11024
total energy-change (2. order) :-0.8521429E+01 (-0.8415381E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14340.164823
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006175 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65850262
Ewald energy TEWEN = 353911.37539004
-Hartree energ DENC = -404398.26378312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.93687083
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00931754
eigenvalues EBANDS = -2189.29675220
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.77789726 eV
energy without entropy = -434.78721481 energy(sigma->0) = -434.78100311
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11024
total energy-change (2. order) :-0.2833000E+00 (-0.2825719E+00)
number of electron 674.0000010 magnetization 69.7805567
augmentation part 188.7045524 magnetization 54.6723326
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14340.164823
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006175 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99181E+01 rms(broyden)= 0.99177E+01
rms(prec ) = 0.99866E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65850262
Ewald energy TEWEN = 353911.37539004
-Hartree energ DENC = -404398.26378312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.93687083
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00937738
eigenvalues EBANDS = -2189.58011205
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.06119728 eV
energy without entropy = -435.07057466 energy(sigma->0) = -435.06432307
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9687
total energy-change (2. order) : 0.5751896E+02 (-0.1153109E+02)
number of electron 674.0000010 magnetization 66.5597817
augmentation part 198.5586785 magnetization 47.9891882
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.167834 electrons x Angstroem
Tr[quadrupol] -14330.789897
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000824 eV
added-field ion interaction 1.429766 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68015E+01 rms(broyden)= 0.68014E+01
rms(prec ) = 0.70243E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0505
1.0505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.08126901
Ewald energy TEWEN = 353911.37539004
-Hartree energ DENC = -403664.72565540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.57820338
PAW double counting = 52038.38800849 -50329.56558891
entropy T*S EENTRO = 0.00151668
eigenvalues EBANDS = -2785.62601338
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.54223676 eV
energy without entropy = -377.54375344 energy(sigma->0) = -377.54274232
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10126
total energy-change (2. order) :-0.1559567E+03 (-0.1905615E+02)
number of electron 674.0000010 magnetization 63.8413178
augmentation part 193.1687127 magnetization 51.4994744
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -2.524468 electrons x Angstroem
Tr[quadrupol] -14351.120129
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.186444 eV
added-field ion interaction -44.102047 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96417E+01 rms(broyden)= 0.96415E+01
rms(prec ) = 0.11319E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8510
1.3775 0.3246
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1309.36383591
Ewald energy TEWEN = 353911.37539004
-Hartree energ DENC = -404436.63606907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.68111873
PAW double counting = 57007.57395684 -55343.48466896
entropy T*S EENTRO = -0.01294805
eigenvalues EBANDS = -2065.31016090
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -533.49891214 eV
energy without entropy = -533.48596409 energy(sigma->0) = -533.49459613
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10180
total energy-change (2. order) : 0.6650946E+02 (-0.8876966E+01)
number of electron 674.0000010 magnetization 62.3867350
augmentation part 199.0079358 magnetization 49.4732348
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 2.596110 electrons x Angstroem
Tr[quadrupol] -14346.146484
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.197176 eV
added-field ion interaction 76.337023 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72987E+01 rms(broyden)= 0.72982E+01
rms(prec ) = 0.92138E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7779
1.6373 0.4695 0.2268
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1429.79217397
Ewald energy TEWEN = 353911.37539004
-Hartree energ DENC = -403948.98373471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.52444001
PAW double counting = 59963.52656813 -58332.72329337
entropy T*S EENTRO = 0.00122078
eigenvalues EBANDS = -2577.45285374
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -466.98945557 eV
energy without entropy = -466.99067635 energy(sigma->0) = -466.98986250
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10171
total energy-change (2. order) : 0.3396890E+02 (-0.4309186E+01)
number of electron 674.0000010 magnetization 60.2429672
augmentation part 200.8660560 magnetization 50.0671740
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -1.854700 electrons x Angstroem
Tr[quadrupol] -14334.082311
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.100637 eV
added-field ion interaction -49.002552 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61682E+01 rms(broyden)= 0.61677E+01
rms(prec ) = 0.85855E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7884
1.9946 0.7238 0.3050 0.1302
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1304.54913826
Ewald energy TEWEN = 353911.37539004
-Hartree energ DENC = -403728.26667621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.97075066
PAW double counting = 60940.93594086 -59320.72143034
entropy T*S EENTRO = 0.00507359
eigenvalues EBANDS = -2629.81938009
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.02055992 eV
energy without entropy = -433.02563351 energy(sigma->0) = -433.02225112
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10428
total energy-change (2. order) : 0.3315082E+02 (-0.4493788E+01)
number of electron 674.0000010 magnetization 58.0080060
augmentation part 201.0415400 magnetization 40.4270706
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 1.192794 electrons x Angstroem
Tr[quadrupol] -14347.343965
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.041624 eV
added-field ion interaction 38.632251 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46151E+01 rms(broyden)= 0.46148E+01
rms(prec ) = 0.55819E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7509
2.2291 0.8021 0.3513 0.2626 0.1093
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1392.24295449
Ewald energy TEWEN = 353911.37539004
-Hartree energ DENC = -403970.16585558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.89048311
PAW double counting = 61769.76307229 -60155.85619080
entropy T*S EENTRO = 0.00556310
eigenvalues EBANDS = -2436.07578949
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.86973951 eV
energy without entropy = -399.87530262 energy(sigma->0) = -399.87159388
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9599
total energy-change (2. order) : 0.2151373E+02 (-0.7922523E+00)
number of electron 674.0000010 magnetization 56.9834546
augmentation part 200.8726716 magnetization 41.8619263
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.222173 electrons x Angstroem
Tr[quadrupol] -14346.675377
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001444 eV
added-field ion interaction 3.218445 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29239E+01 rms(broyden)= 0.29238E+01
rms(prec ) = 0.33484E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7090
1.9289 0.8230 0.8230 0.2831 0.2831 0.1130
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.86932814
Ewald energy TEWEN = 353911.37539004
-Hartree energ DENC = -404034.67095891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.92188755
PAW double counting = 62366.25789459 -60755.70193121
entropy T*S EENTRO = 0.01320015
eigenvalues EBANDS = -2312.37145791
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.35601424 eV
energy without entropy = -378.36921439 energy(sigma->0) = -378.36041429
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10139
total energy-change (2. order) : 0.3289617E+01 (-0.5440345E+00)
number of electron 674.0000010 magnetization 55.9149034
augmentation part 201.0473715 magnetization 40.2554540
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.242726 electrons x Angstroem
Tr[quadrupol] -14344.356246
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001724 eV
added-field ion interaction 6.413007 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22447E+01 rms(broyden)= 0.22446E+01
rms(prec ) = 0.27173E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6731
1.8663 0.8940 0.8940 0.4121 0.2667 0.2667 0.1123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.06361089
Ewald energy TEWEN = 353911.37539004
-Hartree energ DENC = -403981.26737295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.30106157
PAW double counting = 61742.83672418 -60123.36579254
entropy T*S EENTRO = -0.00567331
eigenvalues EBANDS = -2375.95497861
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.06639740 eV
energy without entropy = -375.06072410 energy(sigma->0) = -375.06450630
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10207
total energy-change (2. order) : 0.1955205E+00 (-0.2587101E+00)
number of electron 674.0000010 magnetization 54.5842207
augmentation part 200.8604106 magnetization 38.5886555
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.047898 electrons x Angstroem
Tr[quadrupol] -14343.353928
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000067 eV
added-field ion interaction 0.979689 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14245E+01 rms(broyden)= 0.14244E+01
rms(prec ) = 0.15228E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6619
1.9665 0.9185 0.9185 0.6283 0.2751 0.2751 0.1123 0.2005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.63194909
Ewald energy TEWEN = 353911.37539004
-Hartree energ DENC = -403970.46089516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.01013491
PAW double counting = 61705.84241371 -60084.84633521
entropy T*S EENTRO = -0.00091374
eigenvalues EBANDS = -2380.37325383
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.87087688 eV
energy without entropy = -374.86996314 energy(sigma->0) = -374.87057230
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10236
total energy-change (2. order) :-0.2476317E+01 (-0.1202340E+00)
number of electron 674.0000010 magnetization 53.1259695
augmentation part 200.8655433 magnetization 36.9101966
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.202846 electrons x Angstroem
Tr[quadrupol] -14343.079772
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001204 eV
added-field ion interaction -2.333254 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12281E+01 rms(broyden)= 0.12280E+01
rms(prec ) = 0.13790E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6311
1.9993 0.9455 0.9455 0.5994 0.1124 0.3016 0.3016 0.2374 0.2374
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.31786890
Ewald energy TEWEN = 353911.37539004
-Hartree energ DENC = -403974.69975088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.62136159
PAW double counting = 61873.71807713 -60253.99921540
entropy T*S EENTRO = -0.01391413
eigenvalues EBANDS = -2371.61764420
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.34719364 eV
energy without entropy = -377.33327951 energy(sigma->0) = -377.34255560
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10490
total energy-change (2. order) :-0.4800066E+01 (-0.1133438E+00)
number of electron 674.0000010 magnetization 50.6688462
augmentation part 200.7869323 magnetization 34.4036711
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.225676 electrons x Angstroem
Tr[quadrupol] -14343.322333
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001490 eV
added-field ion interaction -3.269182 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11565E+01 rms(broyden)= 0.11564E+01
rms(prec ) = 0.13344E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6809
2.0305 1.0857 1.0857 0.6043 0.6043 0.5322 0.2747 0.2747 0.1124 0.2042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.38165555
Ewald energy TEWEN = 353911.37539004
-Hartree energ DENC = -403988.66448180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.57770536
PAW double counting = 61918.69569333 -60298.91057409
entropy T*S EENTRO = 0.00160511
eigenvalues EBANDS = -2358.55488661
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.14725979 eV
energy without entropy = -382.14886491 energy(sigma->0) = -382.14779483
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11560
total energy-change (2. order) :-0.5857491E+01 (-0.2628017E+00)
number of electron 674.0000010 magnetization 47.6209321
augmentation part 200.5039507 magnetization 32.2632373
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.045261 electrons x Angstroem
Tr[quadrupol] -14344.131274
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000060 eV
added-field ion interaction -0.655662 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10773E+01 rms(broyden)= 0.10773E+01
rms(prec ) = 0.11351E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7382
2.1455 1.3860 1.3860 0.9894 0.5554 0.5554 0.1124 0.2778 0.2778 0.2313
0.2031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.99660526
Ewald energy TEWEN = 353911.37539004
-Hartree energ DENC = -404018.64615746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.06933471
PAW double counting = 61899.63311785 -60278.86359919
entropy T*S EENTRO = 0.00127904
eigenvalues EBANDS = -2334.52135402
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.00475046 eV
energy without entropy = -388.00602951 energy(sigma->0) = -388.00517681
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11174
total energy-change (2. order) :-0.5137796E+01 (-0.1574063E+00)
number of electron 674.0000010 magnetization 46.0129171
augmentation part 200.3065746 magnetization 31.2245867
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.093434 electrons x Angstroem
Tr[quadrupol] -14344.771505
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000255 eV
added-field ion interaction 1.911050 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90963E+00 rms(broyden)= 0.90961E+00
rms(prec ) = 0.98094E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7276
2.1911 1.4310 1.4310 1.0199 0.5159 0.5159 0.5260 0.1124 0.2756 0.2756
0.2017 0.2350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.56312152
Ewald energy TEWEN = 353911.37539004
-Hartree energ DENC = -404043.57086883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.83684951
PAW double counting = 61884.97483189 -60263.43615682
entropy T*S EENTRO = -0.00399188
eigenvalues EBANDS = -2314.83235543
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.14254668 eV
energy without entropy = -393.13855480 energy(sigma->0) = -393.14121605
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10259
total energy-change (2. order) :-0.1292672E+01 (-0.4176447E-01)
number of electron 674.0000010 magnetization 43.4407322
augmentation part 200.2520733 magnetization 28.9793152
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.054994 electrons x Angstroem
Tr[quadrupol] -14344.583632
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000088 eV
added-field ion interaction 0.796651 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78406E+00 rms(broyden)= 0.78405E+00
rms(prec ) = 0.81928E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7270
2.0919 1.7593 1.1186 1.1186 0.6931 0.6931 0.5915 0.1124 0.2757 0.2757
0.2966 0.2243 0.2005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.44888952
Ewald energy TEWEN = 353911.37539004
-Hartree energ DENC = -404043.95454600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.25995559
PAW double counting = 61838.07269957 -60215.85080759
entropy T*S EENTRO = -0.00205717
eigenvalues EBANDS = -2314.73537611
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.43521884 eV
energy without entropy = -394.43316167 energy(sigma->0) = -394.43453312
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11293
total energy-change (2. order) :-0.2958798E+01 (-0.7672354E-01)
number of electron 674.0000010 magnetization 41.7086334
augmentation part 200.2195101 magnetization 28.0138389
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.008168 electrons x Angstroem
Tr[quadrupol] -14344.295600
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction 0.093949 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67403E+00 rms(broyden)= 0.67402E+00
rms(prec ) = 0.72710E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7274
2.1647 2.1647 0.9773 0.9773 0.8057 0.8057 0.5130 0.4306 0.1124 0.2779
0.2779 0.2517 0.2022 0.2226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.74627453
Ewald energy TEWEN = 353911.37539004
-Hartree energ DENC = -404039.70946543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.49657094
PAW double counting = 61723.46243733 -60099.75396613
entropy T*S EENTRO = -0.00310487
eigenvalues EBANDS = -2320.95878667
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.39401694 eV
energy without entropy = -397.39091207 energy(sigma->0) = -397.39298198
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10893
total energy-change (2. order) :-0.2029712E+01 (-0.3584270E-01)
number of electron 674.0000010 magnetization 41.2577094
augmentation part 200.2004921 magnetization 28.2129611
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.008251 electrons x Angstroem
Tr[quadrupol] -14344.325195
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.291846 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61549E+00 rms(broyden)= 0.61549E+00
rms(prec ) = 0.66160E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6938
2.1695 2.1695 0.9798 0.9798 0.8282 0.8282 0.4486 0.4486 0.1124 0.2814
0.2814 0.2456 0.2456 0.2065 0.1823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.36047902
Ewald energy TEWEN = 353911.37539004
-Hartree energ DENC = -404038.74608619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.04079519
PAW double counting = 61661.65903024 -60037.14811528
entropy T*S EENTRO = -0.01292141
eigenvalues EBANDS = -2322.90293384
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.42372893 eV
energy without entropy = -399.41080751 energy(sigma->0) = -399.41942179
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10431
total energy-change (2. order) :-0.4404696E+00 (-0.5107912E-02)
number of electron 674.0000010 magnetization 38.8490309
augmentation part 200.1926836 magnetization 26.0131716
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.013384 electrons x Angstroem
Tr[quadrupol] -14344.391882
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction -0.633143 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59883E+00 rms(broyden)= 0.59883E+00
rms(prec ) = 0.63844E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7459
2.2482 2.2482 1.0735 1.0735 0.9782 0.9782 0.5530 0.5530 0.5768 0.1124
0.3281 0.2765 0.2765 0.2428 0.2017 0.2146
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.01917860
Ewald energy TEWEN = 353911.37539004
-Hartree energ DENC = -404039.02599527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.67865349
PAW double counting = 61658.10952514 -60033.55572940
entropy T*S EENTRO = -0.01609785
eigenvalues EBANDS = -2322.39975656
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.86419849 eV
energy without entropy = -399.84810064 energy(sigma->0) = -399.85883254
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12238
total energy-change (2. order) :-0.1809813E+01 (-0.4129421E-01)
number of electron 674.0000010 magnetization 34.3405082
augmentation part 200.1827114 magnetization 22.5912956
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.000831 electrons x Angstroem
Tr[quadrupol] -14344.734703
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.044259 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56631E+00 rms(broyden)= 0.56631E+00
rms(prec ) = 0.58813E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8058
3.1294 2.0733 1.3956 1.3956 0.9355 0.9355 0.6606 0.5960 0.5960 0.3881
0.1124 0.2770 0.2770 0.2743 0.2382 0.2011 0.2123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.69658639
Ewald energy TEWEN = 353911.37539004
-Hartree energ DENC = -404042.10009598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.25349915
PAW double counting = 61662.15666622 -60037.75638357
entropy T*S EENTRO = -0.02276838
eigenvalues EBANDS = -2320.22753827
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.67401108 eV
energy without entropy = -401.65124270 energy(sigma->0) = -401.66642162
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13896
total energy-change (2. order) :-0.3162972E+01 (-0.1181044E+00)
number of electron 674.0000010 magnetization 28.8642312
augmentation part 200.1424983 magnetization 18.8077192
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.011347 electrons x Angstroem
Tr[quadrupol] -14345.111271
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction 0.570633 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50894E+00 rms(broyden)= 0.50892E+00
rms(prec ) = 0.53102E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8769
4.5074 2.0798 1.4959 1.4959 0.9035 0.9035 0.7241 0.6407 0.6407 0.4909
0.1124 0.2765 0.2765 0.3280 0.2629 0.2343 0.2018 0.2099
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.22295646
Ewald energy TEWEN = 353911.37539004
-Hartree energ DENC = -404043.01890928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.75015071
PAW double counting = 61639.13264545 -60014.79799597
entropy T*S EENTRO = -0.01289508
eigenvalues EBANDS = -2320.43895890
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.83698324 eV
energy without entropy = -404.82408817 energy(sigma->0) = -404.83268489
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14374
total energy-change (2. order) :-0.3766088E+01 (-0.1476116E+00)
number of electron 674.0000010 magnetization 24.3045844
augmentation part 200.0412037 magnetization 16.2766372
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.013081 electrons x Angstroem
Tr[quadrupol] -14345.251305
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction -0.657827 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57912E+00 rms(broyden)= 0.57910E+00
rms(prec ) = 0.62963E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9586
6.3374 2.0619 1.5757 1.5757 0.9367 0.9367 0.6579 0.6579 0.6886 0.4729
0.4729 0.1124 0.2769 0.2769 0.3070 0.2443 0.2168 0.2010 0.2028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.99449517
Ewald energy TEWEN = 353911.37539004
-Hartree energ DENC = -404034.95321622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.71340698
PAW double counting = 61571.44310848 -59946.95442960
entropy T*S EENTRO = -0.02144027
eigenvalues EBANDS = -2328.15101873
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.60307084 eV
energy without entropy = -408.58163057 energy(sigma->0) = -408.59592408
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13682
total energy-change (2. order) :-0.2167824E+01 (-0.7975033E-01)
number of electron 674.0000010 magnetization 21.8301891
augmentation part 200.0164663 magnetization 15.7678440
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.028380 electrons x Angstroem
Tr[quadrupol] -14345.268097
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000024 eV
added-field ion interaction -1.173190 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57390E+00 rms(broyden)= 0.57389E+00
rms(prec ) = 0.61817E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9653
7.0936 2.0417 1.6111 1.6111 0.9866 0.9866 0.6639 0.6639 0.6373 0.4876
0.4876 0.1124 0.2772 0.2772 0.3200 0.2505 0.2247 0.2011 0.2060 0.1647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.47911379
Ewald energy TEWEN = 353911.37539004
-Hartree energ DENC = -404022.16260120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.75462842
PAW double counting = 61522.33189268 -59898.01953052
entropy T*S EENTRO = -0.02921833
eigenvalues EBANDS = -2340.45120317
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.77089497 eV
energy without entropy = -410.74167664 energy(sigma->0) = -410.76115553
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11637
total energy-change (2. order) :-0.1056807E+01 (-0.1864361E-01)
number of electron 674.0000010 magnetization 22.5392578
augmentation part 200.0146107 magnetization 17.7643499
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.037833 electrons x Angstroem
Tr[quadrupol] -14345.260155
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000042 eV
added-field ion interaction -1.451077 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57483E+00 rms(broyden)= 0.57482E+00
rms(prec ) = 0.61045E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9341
6.9639 2.0654 1.5632 1.5632 0.9314 0.9314 0.4252 0.6469 0.6469 0.6790
0.5652 0.5652 0.1124 0.3221 0.2769 0.2769 0.2561 0.2335 0.2015 0.2098
0.1804
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.20120847
Ewald energy TEWEN = 353911.37539004
-Hartree energ DENC = -404012.93080500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.66556711
PAW double counting = 61506.61798554 -59882.61543710
entropy T*S EENTRO = -0.02639733
eigenvalues EBANDS = -2349.06584737
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.82770231 eV
energy without entropy = -411.80130499 energy(sigma->0) = -411.81890320
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10198
total energy-change (2. order) :-0.1348728E+00 (-0.1801852E-02)
number of electron 674.0000010 magnetization 24.9617998
augmentation part 200.0197957 magnetization 19.7368908
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.031660 electrons x Angstroem
Tr[quadrupol] -14345.299453
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000029 eV
added-field ion interaction -1.119865 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55268E+00 rms(broyden)= 0.55268E+00
rms(prec ) = 0.58551E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9525
6.8604 2.0731 1.4991 1.5161 1.5161 0.9032 0.9032 0.7340 0.6315 0.6315
0.6303 0.6303 0.1124 0.3617 0.2767 0.2767 0.3155 0.2541 0.2365 0.2017
0.2103 0.1817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.53243291
Ewald energy TEWEN = 353911.37539004
-Hartree energ DENC = -404016.02650128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.54943196
PAW double counting = 61508.41353058 -59884.28401746
entropy T*S EENTRO = -0.02910076
eigenvalues EBANDS = -2346.44437439
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.96257508 eV
energy without entropy = -411.93347432 energy(sigma->0) = -411.95287483
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11505
total energy-change (2. order) : 0.3860198E+00 (-0.7823022E-02)
number of electron 674.0000010 magnetization 26.8778652
augmentation part 200.0226729 magnetization 20.1691598
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.016754 electrons x Angstroem
Tr[quadrupol] -14345.403817
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000008 eV
added-field ion interaction -0.542640 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50926E+00 rms(broyden)= 0.50925E+00
rms(prec ) = 0.53557E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9733
6.7434 2.6137 2.0635 1.4954 1.4954 0.9251 0.9251 0.6556 0.6556 0.6757
0.6757 0.6837 0.4308 0.1124 0.2767 0.2767 0.3282 0.2742 0.2530 0.2329
0.2097 0.2017 0.1812
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.10967935
Ewald energy TEWEN = 353911.37539004
-Hartree energ DENC = -404024.29781178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.05503236
PAW double counting = 61521.91752252 -59897.66620510
entropy T*S EENTRO = -0.02594799
eigenvalues EBANDS = -2338.99484800
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.57655527 eV
energy without entropy = -411.55060728 energy(sigma->0) = -411.56790594
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10744
total energy-change (2. order) : 0.6899702E-01 (-0.3743562E-02)
number of electron 674.0000010 magnetization 32.1748100
augmentation part 200.0260112 magnetization 24.4506435
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.014755 electrons x Angstroem
Tr[quadrupol] -14345.453620
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000006 eV
added-field ion interaction -0.477896 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49304E+00 rms(broyden)= 0.49303E+00
rms(prec ) = 0.51839E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0455
6.5208 4.9505 2.0319 1.4608 1.4608 1.0453 1.0453 0.7532 0.7532 0.6643
0.6643 0.5879 0.5443 0.1124 0.3651 0.2768 0.2768 0.3085 0.2543 0.2354
0.2102 0.2016 0.1815 0.1861
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.17442465
Ewald energy TEWEN = 353911.37539004
-Hartree energ DENC = -404027.89115930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.24048028
PAW double counting = 61539.57061032 -59915.48572153
entropy T*S EENTRO = -0.01830052
eigenvalues EBANDS = -2335.42391551
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.50755825 eV
energy without entropy = -411.48925773 energy(sigma->0) = -411.50145808
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12964
total energy-change (2. order) : 0.2720445E+00 (-0.1486413E-01)
number of electron 674.0000010 magnetization 31.1414301
augmentation part 200.0241197 magnetization 21.5235874
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.021859 electrons x Angstroem
Tr[quadrupol] -14345.547509
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000014 eV
added-field ion interaction -0.838420 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59076E+00 rms(broyden)= 0.59075E+00
rms(prec ) = 0.60775E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9872
6.6934 4.1094 2.0376 1.4574 1.4574 1.0379 1.0379 0.7610 0.7610 0.6725
0.6725 0.5825 0.5681 0.2272 0.1124 0.3627 0.2768 0.2768 0.3079 0.2541
0.2355 0.2102 0.2016 0.1858 0.1811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.81389306
Ewald energy TEWEN = 353911.37539004
-Hartree energ DENC = -404033.65403658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.90303191
PAW double counting = 61596.76570797 -59973.45317842
entropy T*S EENTRO = -0.00901853
eigenvalues EBANDS = -2328.92793651
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.23551373 eV
energy without entropy = -411.22649521 energy(sigma->0) = -411.23250756
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10059
total energy-change (2. order) :-0.1808213E+00 (-0.7797787E-03)
number of electron 674.0000010 magnetization 20.4839922
augmentation part 200.0225152 magnetization 11.1390647
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.016640 electrons x Angstroem
Tr[quadrupol] -14345.523172
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000008 eV
added-field ion interaction -0.588575 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56108E+00 rms(broyden)= 0.56108E+00
rms(prec ) = 0.57851E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0281
8.3831 2.0149 2.0149 2.0364 1.4940 1.4940 1.1215 1.1215 0.8176 0.8176
0.6585 0.6585 0.5781 0.5781 0.1124 0.3909 0.2768 0.2768 0.3266 0.2953
0.2533 0.2355 0.2101 0.2017 0.1829 0.1802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.06374402
Ewald energy TEWEN = 353911.37539004
-Hartree energ DENC = -404031.35694501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.66289793
PAW double counting = 61585.31962741 -59961.89844945
entropy T*S EENTRO = -0.00836459
eigenvalues EBANDS = -2331.52486870
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.41633504 eV
energy without entropy = -411.40797044 energy(sigma->0) = -411.41354684
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16001
total energy-change (2. order) :-0.1236503E+01 (-0.6863380E-01)
number of electron 674.0000010 magnetization 10.0003437
augmentation part 200.0361501 magnetization 5.0441887
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.003885 electrons x Angstroem
Tr[quadrupol] -14344.815902
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.137412 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54507E+00 rms(broyden)= 0.54504E+00
rms(prec ) = 0.55802E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2374
13.7489 2.2459 2.2459 2.1203 1.5279 1.5279 1.2340 1.2340 0.7828 0.7828
0.6669 0.6669 0.6169 0.6169 0.5204 0.1124 0.3578 0.2767 0.2767 0.3125
0.2712 0.2552 0.2351 0.2100 0.2017 0.1829 0.1800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.51491488
Ewald energy TEWEN = 353911.37539004
-Hartree energ DENC = -403988.75974541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.96522064
PAW double counting = 61482.72663954 -59859.39577573
entropy T*S EENTRO = -0.02984615
eigenvalues EBANDS = -2374.00026916
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.65283803 eV
energy without entropy = -412.62299188 energy(sigma->0) = -412.64288931
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16043
total energy-change (2. order) :-0.1886427E+00 (-0.4406228E-01)
number of electron 674.0000010 magnetization 5.3731940
augmentation part 200.0858084 magnetization 3.9505716
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.029780 electrons x Angstroem
Tr[quadrupol] -14343.882568
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000026 eV
added-field ion interaction 0.609098 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44360E+00 rms(broyden)= 0.44357E+00
rms(prec ) = 0.45341E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2760
15.8494 2.2253 2.2253 2.1478 1.5536 1.5536 1.2181 1.2181 0.7393 0.7393
0.6566 0.6566 0.6490 0.6490 0.5245 0.1124 0.3526 0.2767 0.2767 0.3164
0.2847 0.2619 0.2330 0.2330 0.2017 0.2103 0.1820 0.1800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.26139923
Ewald energy TEWEN = 353911.37539004
-Hartree energ DENC = -403943.19492799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.46725064
PAW double counting = 61390.44718387 -59767.38385935
entropy T*S EENTRO = 0.01572874
eigenvalues EBANDS = -2419.78027924
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.84148074 eV
energy without entropy = -412.85720949 energy(sigma->0) = -412.84672366
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13655
total energy-change (2. order) :-0.1029135E+01 (-0.8606974E-02)
number of electron 674.0000010 magnetization 5.5465241
augmentation part 200.1162586 magnetization 4.6902372
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.041632 electrons x Angstroem
Tr[quadrupol] -14343.505168
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000051 eV
added-field ion interaction 0.975740 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30489E+00 rms(broyden)= 0.30489E+00
rms(prec ) = 0.31462E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2311
15.7173 2.2291 2.2291 2.1384 1.5560 1.5560 1.2168 1.2168 0.7331 0.7331
0.6495 0.6495 0.6495 0.6495 0.5189 0.1124 0.3500 0.2767 0.2767 0.3123
0.2647 0.2647 0.2341 0.2099 0.2017 0.1835 0.1800 0.1960 0.1960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.62801648
Ewald energy TEWEN = 353911.37539004
-Hartree energ DENC = -403924.24414625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.34216456
PAW double counting = 61359.40513433 -59736.35304949
entropy T*S EENTRO = 0.00806421
eigenvalues EBANDS = -2438.98282257
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.87061537 eV
energy without entropy = -413.87867958 energy(sigma->0) = -413.87330344
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10305
total energy-change (2. order) :-0.6373133E-01 (-0.2893121E-03)
number of electron 674.0000010 magnetization 6.5436902
augmentation part 200.1153104 magnetization 5.6754421
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.042048 electrons x Angstroem
Tr[quadrupol] -14343.480603
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000052 eV
added-field ion interaction 0.985477 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28539E+00 rms(broyden)= 0.28539E+00
rms(prec ) = 0.29344E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2294
15.6632 2.3221 2.3221 2.0596 1.5505 1.5505 1.2505 1.2505 0.6597 0.6597
0.6951 0.6951 0.6537 0.6537 0.6513 0.6513 0.5141 0.1124 0.3573 0.2767
0.2767 0.3106 0.2741 0.2550 0.2351 0.2017 0.2098 0.2061 0.1825 0.1800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.63775240
Ewald energy TEWEN = 353911.37539004
-Hartree energ DENC = -403923.45584234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.26949397
PAW double counting = 61368.55801279 -59745.56220069
entropy T*S EENTRO = 0.00797264
eigenvalues EBANDS = -2439.71555884
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.93434671 eV
energy without entropy = -413.94231935 energy(sigma->0) = -413.93700426
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11375
total energy-change (2. order) :-0.2340639E+00 (-0.1119814E-02)
number of electron 674.0000010 magnetization 4.2467423
augmentation part 200.1226974 magnetization 3.2979545
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.046629 electrons x Angstroem
Tr[quadrupol] -14343.384526
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000064 eV
added-field ion interaction 1.092842 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27842E+00 rms(broyden)= 0.27842E+00
rms(prec ) = 0.28749E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3401
19.1155 2.2638 2.2638 1.8681 1.8681 1.7366 1.3053 1.3053 0.9694 0.9694
0.6786 0.6786 0.6688 0.6688 0.6370 0.6370 0.5449 0.1124 0.3715 0.2767
0.2767 0.3299 0.3044 0.2594 0.2512 0.2354 0.2101 0.2017 0.1824 0.1800
0.1712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.74510515
Ewald energy TEWEN = 353911.37539004
-Hartree energ DENC = -403919.77886665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.97708250
PAW double counting = 61409.34778532 -59786.72991439
entropy T*S EENTRO = 0.01143196
eigenvalues EBANDS = -2443.06705789
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.16841064 eV
energy without entropy = -414.17984261 energy(sigma->0) = -414.17222130
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14378
total energy-change (2. order) :-0.5878354E+00 (-0.4971622E-02)
number of electron 674.0000010 magnetization 1.8266524
augmentation part 200.1944908 magnetization 1.2969251
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.079528 electrons x Angstroem
Tr[quadrupol] -14342.639464
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000185 eV
added-field ion interaction 1.389340 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15371E+00 rms(broyden)= 0.15370E+00
rms(prec ) = 0.15984E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3904
21.2201 2.0460 2.0460 2.1089 2.1089 1.6306 1.4159 1.4159 1.0231 1.0231
0.7426 0.7426 0.6484 0.6484 0.6288 0.6288 0.6272 0.4758 0.1124 0.3617
0.2767 0.2767 0.3115 0.2887 0.2529 0.2529 0.2352 0.2101 0.2017 0.1826
0.1800 0.1693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.04148212
Ewald energy TEWEN = 353911.37539004
-Hartree energ DENC = -403888.91241117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.07743375
PAW double counting = 61463.52001327 -59841.94908131
entropy T*S EENTRO = 0.00285686
eigenvalues EBANDS = -2472.86256295
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.75624607 eV
energy without entropy = -414.75910293 energy(sigma->0) = -414.75719836
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13532
total energy-change (2. order) :-0.5459217E+00 (-0.3021640E-02)
number of electron 674.0000010 magnetization 1.2522670
augmentation part 200.2272499 magnetization 1.1877875
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.093536 electrons x Angstroem
Tr[quadrupol] -14342.055187
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000256 eV
added-field ion interaction 0.796825 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10538E+00 rms(broyden)= 0.10538E+00
rms(prec ) = 0.11066E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3837
21.5293 2.2318 2.2318 2.0022 2.0022 1.6163 1.4761 1.4761 1.0768 1.0768
0.7934 0.7934 0.6474 0.6474 0.6967 0.6170 0.6170 0.4721 0.1124 0.3520
0.3520 0.2767 0.2767 0.3180 0.2876 0.2550 0.2492 0.2355 0.2101 0.2017
0.1826 0.1800 0.1691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.44889607
Ewald energy TEWEN = 353911.37539004
-Hartree energ DENC = -403867.62428804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.39911634
PAW double counting = 61462.73119701 -59841.40316249
entropy T*S EENTRO = -0.00124603
eigenvalues EBANDS = -2493.17870398
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.30216777 eV
energy without entropy = -415.30092174 energy(sigma->0) = -415.30175243
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12523
total energy-change (2. order) :-0.5576387E+00 (-0.2137562E-02)
number of electron 674.0000010 magnetization 1.3403279
augmentation part 200.2306563 magnetization 1.3858725
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.129769 electrons x Angstroem
Tr[quadrupol] -14341.735466
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000493 eV
added-field ion interaction 5.364522 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77531E-01 rms(broyden)= 0.77529E-01
rms(prec ) = 0.88753E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3905
21.8217 2.4956 2.4956 1.9367 1.9367 1.5183 1.5183 1.3926 1.1729 1.1729
0.8639 0.8639 0.7229 0.6583 0.6583 0.6515 0.6515 0.5535 0.5535 0.1124
0.3701 0.2767 0.2767 0.3383 0.3073 0.2776 0.2522 0.2489 0.2353 0.2101
0.2017 0.1826 0.1800 0.1690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.01635629
Ewald energy TEWEN = 353911.37539004
-Hartree energ DENC = -403851.58909372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.79688289
PAW double counting = 61472.28807339 -59851.00640429
entropy T*S EENTRO = -0.00131169
eigenvalues EBANDS = -2513.69033275
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.85980652 eV
energy without entropy = -415.85849483 energy(sigma->0) = -415.85936929
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12578
total energy-change (2. order) :-0.2645451E+00 (-0.2530452E-02)
number of electron 674.0000010 magnetization 1.0568821
augmentation part 200.2285857 magnetization 1.0692594
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.148595 electrons x Angstroem
Tr[quadrupol] -14341.293789
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000646 eV
added-field ion interaction 8.359537 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75499E-01 rms(broyden)= 0.75497E-01
rms(prec ) = 0.84220E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3900
22.3585 2.6044 2.6044 1.9389 1.9389 1.5026 1.5026 1.3890 1.3890 0.9306
0.9306 0.9744 0.7072 0.7072 0.6615 0.6615 0.6788 0.5698 0.5698 0.1124
0.3918 0.3918 0.2767 0.2767 0.3222 0.3036 0.2750 0.2531 0.2479 0.2353
0.2101 0.2017 0.1826 0.1800 0.1690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.01121839
Ewald energy TEWEN = 353911.37539004
-Hartree energ DENC = -403835.44536185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.51361174
PAW double counting = 61487.25984063 -59865.99135764
entropy T*S EENTRO = -0.00147651
eigenvalues EBANDS = -2532.79684976
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.12435162 eV
energy without entropy = -416.12287511 energy(sigma->0) = -416.12385945
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11878
total energy-change (2. order) : 0.3843263E-01 (-0.1564259E-02)
number of electron 674.0000010 magnetization 0.8638647
augmentation part 200.2325408 magnetization 0.9062123
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.150519 electrons x Angstroem
Tr[quadrupol] -14340.778862
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000663 eV
added-field ion interaction 8.467753 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69101E-01 rms(broyden)= 0.69100E-01
rms(prec ) = 0.71579E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3912
22.7016 2.4940 2.4940 1.9442 1.9442 2.2065 1.3563 1.3563 1.4692 1.0002
1.0002 0.9268 0.7790 0.7790 0.6457 0.6457 0.6759 0.6031 0.6031 0.5040
0.1124 0.3829 0.3489 0.2767 0.2767 0.3101 0.2960 0.2718 0.2353 0.2525
0.2478 0.2101 0.2017 0.1826 0.1800 0.1690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.11941737
Ewald energy TEWEN = 353911.37539004
-Hartree energ DENC = -403820.34223657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.52488823
PAW double counting = 61489.84853110 -59868.53684245
entropy T*S EENTRO = -0.00138902
eigenvalues EBANDS = -2548.02431102
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.08591899 eV
energy without entropy = -416.08452998 energy(sigma->0) = -416.08545599
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11306
total energy-change (2. order) :-0.9270900E-01 (-0.7306477E-03)
number of electron 674.0000010 magnetization 0.7742205
augmentation part 200.2323484 magnetization 0.8184680
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.148977 electrons x Angstroem
Tr[quadrupol] -14340.476380
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000649 eV
added-field ion interaction 8.381032 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60684E-01 rms(broyden)= 0.60683E-01
rms(prec ) = 0.64362E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3931
22.8398 2.6590 2.6590 2.5845 1.9617 1.9617 1.3999 1.3999 1.3999 1.0601
1.0601 0.8207 0.8207 0.6498 0.6498 0.7298 0.7298 0.6371 0.6371 0.5305
0.4509 0.1124 0.3678 0.2767 0.2767 0.3354 0.3083 0.2848 0.2017 0.2101
0.2353 0.2629 0.2524 0.2477 0.1826 0.1800 0.1690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.03271016
Ewald energy TEWEN = 353911.37539004
-Hartree energ DENC = -403811.30952510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.43633049
PAW double counting = 61477.50310728 -59856.00573818
entropy T*S EENTRO = -0.00090046
eigenvalues EBANDS = -2557.16063555
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.17862799 eV
energy without entropy = -416.17772753 energy(sigma->0) = -416.17832784
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11915
total energy-change (2. order) :-0.1043710E+00 (-0.1003172E-02)
number of electron 674.0000010 magnetization 0.7141467
augmentation part 200.2292870 magnetization 0.7332965
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.143246 electrons x Angstroem
Tr[quadrupol] -14340.108886
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000600 eV
added-field ion interaction 8.058580 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59094E-01 rms(broyden)= 0.59094E-01
rms(prec ) = 0.64372E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3969
22.8951 3.5613 2.4506 2.4506 1.9714 1.9714 1.4650 1.4650 1.5422 1.1286
1.1286 0.8503 0.8503 0.6604 0.6604 0.7078 0.7078 0.6508 0.6382 0.6382
0.4979 0.1124 0.3759 0.3530 0.2767 0.2767 0.3130 0.2972 0.2725 0.2017
0.2101 0.2522 0.2478 0.2352 0.2332 0.1826 0.1800 0.1690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.71030666
Ewald energy TEWEN = 353911.37539004
-Hartree energ DENC = -403800.99402631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.33908973
PAW double counting = 61468.82630219 -59847.14864822
entropy T*S EENTRO = -0.00027673
eigenvalues EBANDS = -2567.34176962
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.28299895 eV
energy without entropy = -416.28272222 energy(sigma->0) = -416.28290671
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11956
total energy-change (2. order) :-0.7166238E-01 (-0.8830087E-03)
number of electron 674.0000010 magnetization 0.5967350
augmentation part 200.2259309 magnetization 0.5899464
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.132518 electrons x Angstroem
Tr[quadrupol] -14339.679771
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000514 eV
added-field ion interaction 6.664333 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58230E-01 rms(broyden)= 0.58229E-01
rms(prec ) = 0.63766E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4006
22.9576 4.6781 2.2307 2.2307 1.9605 1.9605 1.7766 1.4632 1.4632 1.1972
1.1972 0.8777 0.8777 0.7657 0.7657 0.6580 0.6580 0.6911 0.6268 0.6268
0.5063 0.1124 0.3897 0.3644 0.2767 0.2767 0.3255 0.3050 0.2797 0.2353
0.2603 0.2530 0.2482 0.2101 0.2017 0.1800 0.1826 0.1690 0.1840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.31614686
Ewald energy TEWEN = 353911.37539004
-Hartree energ DENC = -403789.80361149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.25775735
PAW double counting = 61469.12078333 -59847.36357992
entropy T*S EENTRO = -0.00011326
eigenvalues EBANDS = -2577.20806756
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.35466133 eV
energy without entropy = -416.35454807 energy(sigma->0) = -416.35462357
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11725
total energy-change (2. order) :-0.8432600E-01 (-0.6013362E-03)
number of electron 674.0000010 magnetization 0.5463141
augmentation part 200.2246182 magnetization 0.5234276
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.123867 electrons x Angstroem
Tr[quadrupol] -14339.309074
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000449 eV
added-field ion interaction 5.859698 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40573E-01 rms(broyden)= 0.40572E-01
rms(prec ) = 0.45723E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4175
23.0630 5.6772 2.4186 2.4186 1.9438 1.9438 1.9857 1.3825 1.3825 1.0994
1.0994 0.9771 0.9771 0.8044 0.8044 0.7977 0.6530 0.6530 0.6227 0.6227
0.4927 0.4927 0.1124 0.3738 0.3580 0.2767 0.2767 0.3102 0.3012 0.2795
0.2017 0.2101 0.2353 0.2545 0.2495 0.2495 0.1826 0.1800 0.1690 0.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.51157668
Ewald energy TEWEN = 353911.37539004
-Hartree energ DENC = -403779.52987915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.15108311
PAW double counting = 61470.03921083 -59848.24390902
entropy T*S EENTRO = -0.00048414
eigenvalues EBANDS = -2586.69260900
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.43898732 eV
energy without entropy = -416.43850319 energy(sigma->0) = -416.43882594
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11224
total energy-change (2. order) :-0.9606755E-01 (-0.3174200E-03)
number of electron 674.0000010 magnetization 0.4328931
augmentation part 200.2247680 magnetization 0.3875759
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.117878 electrons x Angstroem
Tr[quadrupol] -14339.130940
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000407 eV
added-field ion interaction 5.576340 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30065E-01 rms(broyden)= 0.30064E-01
rms(prec ) = 0.33215E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4284
23.1606 6.5233 2.5766 2.5766 1.9427 1.9427 2.0234 1.3837 1.3837 1.0896
1.0896 1.0039 1.0039 0.8106 0.8106 0.8473 0.6531 0.6531 0.6208 0.6208
0.5209 0.5209 0.4255 0.1124 0.3815 0.3498 0.2767 0.2767 0.3086 0.3026
0.2762 0.2017 0.2101 0.2353 0.2519 0.2503 0.2472 0.1826 0.1800 0.1690
0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.22826096
Ewald energy TEWEN = 353911.37539004
-Hartree energ DENC = -403774.17911889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.02895718
PAW double counting = 61471.02504102 -59849.24571087
entropy T*S EENTRO = -0.00054000
eigenvalues EBANDS = -2591.71796763
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.53505487 eV
energy without entropy = -416.53451487 energy(sigma->0) = -416.53487487
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10868
total energy-change (2. order) :-0.6738954E-01 (-0.1587895E-03)
number of electron 674.0000010 magnetization 0.2203841
augmentation part 200.2256195 magnetization 0.1737773
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.108239 electrons x Angstroem
Tr[quadrupol] -14339.028439
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000343 eV
added-field ion interaction 4.797437 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25299E-01 rms(broyden)= 0.25298E-01
rms(prec ) = 0.28492E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4711
23.2020 8.2302 2.6031 2.6031 1.9432 1.9432 1.9511 1.3962 1.3962 1.4595
1.4595 1.0243 1.0243 0.8198 0.8198 0.7436 0.7436 0.6547 0.6547 0.6482
0.6305 0.6305 0.4869 0.1124 0.3940 0.3628 0.2767 0.2767 0.3274 0.3037
0.2965 0.2736 0.2017 0.2101 0.2353 0.2533 0.2473 0.2473 0.1826 0.1800
0.1690 0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.44942115
Ewald energy TEWEN = 353911.37539004
-Hartree energ DENC = -403771.72127607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.94476467
PAW double counting = 61472.22283408 -59850.46902642
entropy T*S EENTRO = -0.00080859
eigenvalues EBANDS = -2593.35437659
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.60244441 eV
energy without entropy = -416.60163582 energy(sigma->0) = -416.60217488
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11339
total energy-change (2. order) :-0.1129849E+00 (-0.1789870E-03)
number of electron 674.0000010 magnetization 0.0531791
augmentation part 200.2237664 magnetization 0.0234488
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.092750 electrons x Angstroem
Tr[quadrupol] -14338.935861
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000252 eV
added-field ion interaction 3.834183 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19242E-01 rms(broyden)= 0.19241E-01
rms(prec ) = 0.24597E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5060
23.3816 9.9526 2.6375 2.6375 1.9417 1.9417 1.9661 1.9661 1.4002 1.4002
1.3430 1.0407 1.0407 0.8287 0.8287 0.7850 0.7850 0.6534 0.6534 0.6297
0.6297 0.6167 0.4976 0.4976 0.1124 0.3851 0.3633 0.2767 0.2767 0.3238
0.3040 0.2965 0.2731 0.2017 0.2101 0.2353 0.2528 0.2474 0.2474 0.1826
0.1800 0.1690 0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.48625852
Ewald energy TEWEN = 353911.37539004
-Hartree energ DENC = -403770.49674473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.83835696
PAW double counting = 61474.89920207 -59853.14811030
entropy T*S EENTRO = -0.00087291
eigenvalues EBANDS = -2593.61954224
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.71542927 eV
energy without entropy = -416.71455636 energy(sigma->0) = -416.71513830
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10829
total energy-change (2. order) :-0.6213435E-01 (-0.7392951E-04)
number of electron 674.0000010 magnetization -0.0250571
augmentation part 200.2263525 magnetization -0.0296492
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.085396 electrons x Angstroem
Tr[quadrupol] -14338.890619
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000213 eV
added-field ion interaction 3.275398 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10979E-01 rms(broyden)= 0.10978E-01
rms(prec ) = 0.13392E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5065
23.4625 10.7467 2.6600 2.6600 1.9432 1.9432 2.0039 2.0039 1.4038 1.4038
1.2953 1.0405 1.0405 0.8174 0.8174 0.8367 0.8367 0.6532 0.6532 0.6357
0.6357 0.6267 0.6267 0.5050 0.1124 0.3860 0.3690 0.2767 0.2767 0.3380
0.3126 0.3086 0.2912 0.2017 0.2101 0.2719 0.2353 0.2530 0.2476 0.2468
0.1826 0.1800 0.1690 0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.92751132
Ewald energy TEWEN = 353911.37539004
-Hartree energ DENC = -403769.67930652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.77734054
PAW double counting = 61475.44604717 -59853.70327138
entropy T*S EENTRO = -0.00084046
eigenvalues EBANDS = -2593.87106765
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.77756362 eV
energy without entropy = -416.77672316 energy(sigma->0) = -416.77728346
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10382
total energy-change (2. order) :-0.1202413E-01 (-0.2276460E-04)
number of electron 674.0000010 magnetization -0.0589826
augmentation part 200.2287039 magnetization -0.0486479
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.082352 electrons x Angstroem
Tr[quadrupol] -14338.897141
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000198 eV
added-field ion interaction 3.158621 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85456E-02 rms(broyden)= 0.85453E-02
rms(prec ) = 0.90661E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5198
23.6639 10.7333 2.7104 1.7018 1.7018 1.7421 1.7421 1.5832 1.5832 1.0677
1.0677 0.9250 0.9250 0.7718 0.7718 0.6182 0.6182 0.5311 0.5311 0.5559
0.4093 0.4093 0.3626 0.3405 0.3094 0.3094 0.2999 0.1634 0.1716 0.1690
0.1800 0.1843 0.2007 0.2097 0.2704 0.2704 0.2397 0.2497 0.2497 0.2464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.81074970
Ewald energy TEWEN = 353911.37539004
-Hartree energ DENC = -403769.77366646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.76392611
PAW double counting = 61475.21321863 -59853.48727127
entropy T*S EENTRO = -0.00076808
eigenvalues EBANDS = -2593.64179973
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.78958775 eV
energy without entropy = -416.78881967 energy(sigma->0) = -416.78933172
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10144
total energy-change (2. order) :-0.4070388E-04 (-0.1044801E-04)
number of electron 674.0000010 magnetization 0.0015634
augmentation part 200.2302953 magnetization 0.0219631
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.078322 electrons x Angstroem
Tr[quadrupol] -14338.925996
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000179 eV
added-field ion interaction 3.004055 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72121E-02 rms(broyden)= 0.72119E-02
rms(prec ) = 0.78408E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5119
23.3409 11.2309 2.7165 2.1951 1.7017 1.7017 1.5606 1.5606 1.3342 1.3342
1.3470 0.9102 0.9102 0.7669 0.7669 0.5656 0.5656 0.5982 0.5982 0.5815
0.4734 0.4397 0.3964 0.3629 0.1658 0.1692 0.1742 0.1799 0.1901 0.1901
0.3197 0.3065 0.3065 0.3031 0.2094 0.2715 0.2392 0.2577 0.2493 0.2493
0.2475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.65620279
Ewald energy TEWEN = 353911.37539004
-Hartree energ DENC = -403770.69011034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.76426815
PAW double counting = 61475.47803961 -59853.77746017
entropy T*S EENTRO = -0.00079178
eigenvalues EBANDS = -2592.54580007
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.78962845 eV
energy without entropy = -416.78883667 energy(sigma->0) = -416.78936452
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9895
total energy-change (2. order) :-0.2728697E-02 (-0.8930339E-05)
number of electron 674.0000010 magnetization 0.0263226
augmentation part 200.2290026 magnetization 0.0331998
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.072850 electrons x Angstroem
Tr[quadrupol] -14338.945057
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000155 eV
added-field ion interaction 2.576841 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48598E-02 rms(broyden)= 0.48596E-02
rms(prec ) = 0.63283E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5088
23.1993 11.6552 2.7916 1.7148 1.7148 2.1626 1.5967 1.5967 1.5642 1.5642
1.0007 1.0007 0.7904 0.7904 0.8757 0.8757 0.6045 0.6045 0.5389 0.5389
0.5699 0.4758 0.3984 0.3643 0.3629 0.1651 0.1692 0.1718 0.1799 0.1852
0.1980 0.2096 0.3180 0.3062 0.3062 0.2999 0.2377 0.2534 0.2534 0.2469
0.2469 0.2728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.22901311
Ewald energy TEWEN = 353911.37539004
-Hartree energ DENC = -403771.96394510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.76836626
PAW double counting = 61476.01111992 -59854.32078367
entropy T*S EENTRO = -0.00085932
eigenvalues EBANDS = -2590.84129170
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.79235715 eV
energy without entropy = -416.79149783 energy(sigma->0) = -416.79207071
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8535
total energy-change (2. order) :-0.2495282E-02 (-0.5464775E-05)
number of electron 674.0000010 magnetization 0.0112491
augmentation part 200.2276279 magnetization 0.0094300
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.069697 electrons x Angstroem
Tr[quadrupol] -14338.969059
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000142 eV
added-field ion interaction 2.465307 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30198E-02 rms(broyden)= 0.30195E-02
rms(prec ) = 0.34855E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4991
23.2018 11.7846 2.8403 1.7262 1.7262 1.9594 1.9594 1.7000 1.3934 1.3934
1.1680 1.1680 0.9740 0.9740 0.7795 0.7795 0.5791 0.5791 0.6015 0.6015
0.5403 0.5403 0.4293 0.1278 0.3983 0.3630 0.3373 0.1669 0.1689 0.1800
0.1829 0.2012 0.2097 0.3102 0.3102 0.3053 0.2981 0.2728 0.2376 0.2520
0.2443 0.2473 0.2473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.11749193
Ewald energy TEWEN = 353911.37539004
-Hartree energ DENC = -403773.01184652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.77272008
PAW double counting = 61475.17186557 -59853.47962355
entropy T*S EENTRO = -0.00086293
eigenvalues EBANDS = -2589.69062036
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.79485243 eV
energy without entropy = -416.79398950 energy(sigma->0) = -416.79456479
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8016
total energy-change (2. order) :-0.1752045E-02 (-0.3719797E-05)
number of electron 674.0000010 magnetization 0.0031447
augmentation part 200.2271519 magnetization 0.0027246
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.065517 electrons x Angstroem
Tr[quadrupol] -14338.986379
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000126 eV
added-field ion interaction 2.121958 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22555E-02 rms(broyden)= 0.22552E-02
rms(prec ) = 0.26431E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4988
23.2065 11.8740 2.9128 2.2872 2.2872 1.7126 1.7126 1.4675 1.4675 1.5130
1.5130 1.0430 1.0430 0.7808 0.7808 0.8051 0.5833 0.5833 0.6334 0.6334
0.5996 0.5996 0.4516 0.3970 0.3970 0.1451 0.3632 0.1672 0.1688 0.1799
0.1831 0.1995 0.2095 0.3214 0.3134 0.2987 0.3057 0.3057 0.2718 0.2382
0.2441 0.2512 0.2479 0.2479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.77415936
Ewald energy TEWEN = 353911.37539004
-Hartree energ DENC = -403774.10226659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.77650748
PAW double counting = 61473.99078870 -59852.29933538
entropy T*S EENTRO = -0.00087325
eigenvalues EBANDS = -2588.26160814
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.79660447 eV
energy without entropy = -416.79573122 energy(sigma->0) = -416.79631339
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7296
total energy-change (2. order) :-0.1033615E-02 (-0.1965779E-05)
number of electron 674.0000010 magnetization 0.0187412
augmentation part 200.2270674 magnetization 0.0202111
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.062139 electrons x Angstroem
Tr[quadrupol] -14338.996580
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000113 eV
added-field ion interaction 1.827157 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24512E-02 rms(broyden)= 0.24509E-02
rms(prec ) = 0.30727E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3396
15.0996 11.8340 2.6855 1.5326 1.5326 2.0557 2.0557 1.7273 1.7273 0.9643
0.9643 0.9211 0.9211 0.6978 0.6978 0.6794 0.5767 0.5767 0.5032 0.4618
0.4618 0.1038 0.4209 0.3855 0.3617 0.3268 0.1668 0.1688 0.1827 0.1799
0.2119 0.3061 0.2939 0.2889 0.2757 0.2618 0.2332 0.2475 0.2475 0.2436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.47937131
Ewald energy TEWEN = 353911.37539004
-Hartree energ DENC = -403774.91371458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.77865731
PAW double counting = 61473.25971060 -59851.57044066
entropy T*S EENTRO = -0.00088088
eigenvalues EBANDS = -2587.15636455
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.79763809 eV
energy without entropy = -416.79675721 energy(sigma->0) = -416.79734446
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6921
total energy-change (2. order) :-0.5787943E-03 (-0.1514227E-05)
number of electron 674.0000010 magnetization -0.0004734
augmentation part 200.2265845 magnetization -0.0019504
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.059912 electrons x Angstroem
Tr[quadrupol] -14339.003851
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000105 eV
added-field ion interaction 1.582920 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14221E-02 rms(broyden)= 0.14216E-02
rms(prec ) = 0.16608E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3520
15.6873 11.9192 2.6819 2.5519 2.0599 1.4947 1.4947 1.7211 1.7211 1.0088
1.0088 0.9880 0.9880 0.6895 0.6895 0.6996 0.6746 0.5651 0.5651 0.4958
0.4958 0.1034 0.4081 0.4081 0.3744 0.3330 0.1668 0.1688 0.1827 0.1799
0.2120 0.3200 0.3056 0.2915 0.2332 0.2758 0.2609 0.2694 0.2476 0.2476
0.2436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.23514252
Ewald energy TEWEN = 353911.37539004
-Hartree energ DENC = -403775.63102552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.78162173
PAW double counting = 61472.96839937 -59851.27847101
entropy T*S EENTRO = -0.00087351
eigenvalues EBANDS = -2586.19903383
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.79821688 eV
energy without entropy = -416.79734337 energy(sigma->0) = -416.79792571
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6729
total energy-change (2. order) :-0.9600995E-03 (-0.8715528E-06)
number of electron 674.0000010 magnetization -0.0155568
augmentation part 200.2267473 magnetization -0.0136091
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.058251 electrons x Angstroem
Tr[quadrupol] -14338.991273
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000099 eV
added-field ion interaction 1.191444 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10310E-02 rms(broyden)= 0.10304E-02
rms(prec ) = 0.11962E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3432
15.7495 11.9342 2.7233 2.7233 2.0763 1.4753 1.4753 1.6874 1.6874 1.3155
1.0204 1.0204 0.8359 0.8359 0.6825 0.6825 0.6869 0.5959 0.5959 0.4863
0.4863 0.1061 0.4150 0.4150 0.4044 0.3762 0.1667 0.1688 0.1826 0.1799
0.3326 0.2120 0.3126 0.3027 0.2919 0.2758 0.2330 0.2645 0.2601 0.2436
0.2475 0.2475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.84367168
Ewald energy TEWEN = 353911.37539004
-Hartree energ DENC = -403775.92098032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.78152222
PAW double counting = 61472.44515297 -59850.75531724
entropy T*S EENTRO = -0.00086601
eigenvalues EBANDS = -2585.51838364
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.79917698 eV
energy without entropy = -416.79831098 energy(sigma->0) = -416.79888831
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6428
total energy-change (2. order) :-0.5181982E-03 (-0.3897341E-06)
number of electron 674.0000010 magnetization -0.0172390
augmentation part 200.2268061 magnetization -0.0123721
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.057471 electrons x Angstroem
Tr[quadrupol] -14338.975272
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000097 eV
added-field ion interaction 0.832536 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12517E-02 rms(broyden)= 0.12512E-02
rms(prec ) = 0.14079E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3444
15.7628 11.9717 3.0699 2.6958 2.0328 1.5123 1.5123 1.7152 1.7152 1.5968
1.0028 1.0028 0.9256 0.9256 0.6908 0.6908 0.6872 0.6318 0.5700 0.5700
0.4891 0.4891 0.1031 0.4172 0.4172 0.3757 0.1668 0.1688 0.1826 0.1799
0.3414 0.3291 0.2122 0.3054 0.2989 0.2859 0.2765 0.2321 0.2613 0.2547
0.2433 0.2475 0.2475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.48476660
Ewald energy TEWEN = 353911.37539004
-Hartree energ DENC = -403776.06433821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.78151193
PAW double counting = 61472.29793868 -59850.60804578
entropy T*S EENTRO = -0.00086259
eigenvalues EBANDS = -2585.01668915
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.79969518 eV
energy without entropy = -416.79883259 energy(sigma->0) = -416.79940765
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5137
total energy-change (2. order) :-0.3816846E-03 (-0.2888247E-06)
number of electron 674.0000010 magnetization -0.0129988
augmentation part 200.2267263 magnetization -0.0079711
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.055211 electrons x Angstroem
Tr[quadrupol] -14339.084736
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000089 eV
added-field ion interaction 2.941279 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20155E-02 rms(broyden)= 0.20152E-02
rms(prec ) = 0.27519E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3374
15.7934 11.9920 3.4061 2.6780 1.4711 1.4711 1.9271 1.7418 1.7418 1.7778
1.0447 1.0447 0.9810 0.9810 0.6906 0.6906 0.7000 0.7000 0.5666 0.5666
0.0586 0.5060 0.4781 0.4781 0.4228 0.3708 0.3690 0.1667 0.1689 0.1799
0.1824 0.3346 0.2124 0.3132 0.3038 0.2320 0.2924 0.2822 0.2766 0.2613
0.2432 0.2515 0.2482 0.2477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.59351710
Ewald energy TEWEN = 353911.37539004
-Hartree energ DENC = -403776.25136384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.78200527
PAW double counting = 61472.32860636 -59850.63893164
entropy T*S EENTRO = -0.00086662
eigenvalues EBANDS = -2586.93906685
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.80007687 eV
energy without entropy = -416.79921025 energy(sigma->0) = -416.79978799
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4898
total energy-change (2. order) :-0.1897129E-03 (-0.2191898E-06)
number of electron 674.0000010 magnetization -0.0119123
augmentation part 200.2266487 magnetization -0.0081015
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.053629 electrons x Angstroem
Tr[quadrupol] -14339.134339
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000084 eV
added-field ion interaction 3.817079 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19044E-02 rms(broyden)= 0.19041E-02
rms(prec ) = 0.27406E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2453
11.0168 11.0168 3.5155 2.6217 1.7268 1.7268 2.0219 1.4362 1.2982 0.8239
0.8239 0.8776 0.8673 0.8673 0.7515 0.7515 0.6288 0.6288 0.5278 0.5278
0.0658 0.4646 0.4064 0.3686 0.1667 0.1689 0.1796 0.1828 0.3392 0.3278
0.3130 0.3055 0.2877 0.2831 0.2346 0.2680 0.2530 0.2432 0.2476 0.2476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.46932213
Ewald energy TEWEN = 353911.37539004
-Hartree energ DENC = -403776.37687128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.78241816
PAW double counting = 61472.36056777 -59850.67129591
entropy T*S EENTRO = -0.00086852
eigenvalues EBANDS = -2587.68956229
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.80026658 eV
energy without entropy = -416.79939806 energy(sigma->0) = -416.79997707
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4456
total energy-change (2. order) : 0.1796371E-03 (-0.8598993E-07)
number of electron 674.0000010 magnetization -0.0099642
augmentation part 200.2266646 magnetization -0.0057685
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.053159 electrons x Angstroem
Tr[quadrupol] -14339.156423
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000083 eV
added-field ion interaction 4.100853 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17289E-02 rms(broyden)= 0.17286E-02
rms(prec ) = 0.24002E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2287
11.4333 10.3355 3.8744 2.6170 1.7269 1.7269 2.0088 1.4343 1.3524 0.8565
0.8565 0.7447 0.7447 0.8809 0.8809 0.8437 0.6578 0.6578 0.5484 0.5484
0.0832 0.4913 0.4030 0.1667 0.1689 0.1796 0.1829 0.3650 0.3346 0.3270
0.3270 0.2204 0.3072 0.2991 0.2839 0.2680 0.2388 0.2536 0.2536 0.2458
0.2474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.75309768
Ewald energy TEWEN = 353911.37539004
-Hartree energ DENC = -403776.53154919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.78307297
PAW double counting = 61472.31937775 -59850.63177452
entropy T*S EENTRO = -0.00086589
eigenvalues EBANDS = -2587.81746909
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.80008694 eV
energy without entropy = -416.79922105 energy(sigma->0) = -416.79979831
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4115
total energy-change (2. order) :-0.9633613E-04 (-0.7969676E-07)
number of electron 674.0000010 magnetization -0.0121814
augmentation part 200.2266431 magnetization -0.0085915
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.053074 electrons x Angstroem
Tr[quadrupol] -14339.166693
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000082 eV
added-field ion interaction 4.252626 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81367E-03 rms(broyden)= 0.81291E-03
rms(prec ) = 0.95666E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2302
11.4382 10.5483 4.0764 2.6171 1.7815 1.7815 1.9974 1.6049 1.4439 0.7957
0.7957 0.9828 0.9828 0.6791 0.6791 0.7778 0.7293 0.7293 0.0613 0.5558
0.5558 0.5303 0.4923 0.4106 0.3712 0.1665 0.1690 0.1826 0.1796 0.2001
0.3390 0.3214 0.3099 0.3099 0.2898 0.2819 0.2679 0.2375 0.2448 0.2526
0.2498 0.2476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.90487039
Ewald energy TEWEN = 353911.37539004
-Hartree energ DENC = -403776.62201382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.78332477
PAW double counting = 61472.28441294 -59850.59652167
entropy T*S EENTRO = -0.00086520
eigenvalues EBANDS = -2587.87941405
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.80018328 eV
energy without entropy = -416.79931808 energy(sigma->0) = -416.79989488
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5239
total energy-change (2. order) :-0.1519340E-03 (-0.1529261E-06)
number of electron 674.0000010 magnetization -0.0074150
augmentation part 200.2267067 magnetization -0.0034344
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.053474 electrons x Angstroem
Tr[quadrupol] -14339.166803
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000084 eV
added-field ion interaction 4.284653 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10708E-02 rms(broyden)= 0.10702E-02
rms(prec ) = 0.14169E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2266
11.1632 11.1632 4.0465 2.6164 1.7147 1.7147 2.0266 1.8590 1.4309 1.1489
0.8532 0.8532 0.9788 0.7902 0.7902 0.6750 0.6750 0.0464 0.6255 0.6255
0.5584 0.5584 0.4959 0.4209 0.3786 0.1666 0.1690 0.1852 0.1800 0.1800
0.3498 0.2297 0.3146 0.3146 0.3161 0.2943 0.2943 0.2824 0.2664 0.2449
0.2475 0.2510 0.2494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.93689654
Ewald energy TEWEN = 353911.37539004
-Hartree energ DENC = -403776.64078262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.78319245
PAW double counting = 61472.29586546 -59850.60763836
entropy T*S EENTRO = -0.00086252
eigenvalues EBANDS = -2587.89302952
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.80033521 eV
energy without entropy = -416.79947269 energy(sigma->0) = -416.80004771
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2851
total energy-change (2. order) :-0.4224435E-04 (-0.2163725E-07)
number of electron 674.0000010 magnetization -0.0041945
augmentation part 200.2266754 magnetization -0.0014842
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.053621 electrons x Angstroem
Tr[quadrupol] -14339.156561
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000084 eV
added-field ion interaction 4.136452 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85359E-03 rms(broyden)= 0.85292E-03
rms(prec ) = 0.11567E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2244
11.3062 11.3062 4.0180 2.5780 1.7984 1.7984 2.1181 1.9440 1.4314 1.1117
0.8830 0.8830 0.9669 0.7075 0.7075 0.7830 0.7830 0.0476 0.5699 0.5699
0.6368 0.5567 0.5567 0.4974 0.4093 0.3884 0.3445 0.3445 0.1665 0.1690
0.1843 0.1797 0.1797 0.2229 0.3048 0.3048 0.2959 0.2824 0.2775 0.2654
0.2447 0.2517 0.2489 0.2476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.78869537
Ewald energy TEWEN = 353911.37539004
-Hartree energ DENC = -403776.64549651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.78324410
PAW double counting = 61472.36866441 -59850.68012849
entropy T*S EENTRO = -0.00086333
eigenvalues EBANDS = -2587.74051637
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.80037746 eV
energy without entropy = -416.79951412 energy(sigma->0) = -416.80008968
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2713
total energy-change (2. order) :-0.6425726E-05 (-0.1726066E-07)
number of electron 674.0000010 magnetization -0.0041945
augmentation part 200.2266754 magnetization -0.0014842
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.053522 electrons x Angstroem
Tr[quadrupol] -14339.154794
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000084 eV
added-field ion interaction 4.128838 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.78108106
Ewald energy TEWEN = 353911.37539004
-Hartree energ DENC = -403776.64554153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.78323114
PAW double counting = 61472.39103648 -59850.70229353
entropy T*S EENTRO = -0.00086600
eigenvalues EBANDS = -2587.73305485
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.80038388 eV
energy without entropy = -416.79951788 energy(sigma->0) = -416.80009522
--------------------------------------------------------------------------------------------------------
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 -73.9486 2 -73.9387 3 -73.9430 4 -73.9537 5 -73.9467
6 -73.9509 7 -73.9465 8 -73.9482 9 -73.9590 10 -73.9382
11 -73.9489 12 -73.9365 13 -73.9547 14 -73.9496 15 -73.9534
16 -73.9422 17 -74.4625 18 -74.4747 19 -74.4565 20 -74.4618
21 -74.4613 22 -74.4695 23 -74.4544 24 -74.4756 25 -74.4629
26 -74.4611 27 -74.4674 28 -74.4616 29 -74.4739 30 -74.4702
31 -74.4705 32 -74.4697 33 -74.4763 34 -74.4599 35 -74.4877
36 -74.4662 37 -74.4613 38 -74.4531 39 -74.4645 40 -74.4662
41 -74.4588 42 -74.4578 43 -74.4639 44 -74.4570 45 -74.4466
46 -74.4634 47 -74.4922 48 -74.4550 49 -73.9462 50 -73.9389
51 -73.9827 52 -73.9530 53 -74.0281 54 -73.9155 55 -73.9604
56 -73.9512 57 -73.9512 58 -73.9453 59 -73.9455 60 -73.9522
61 -73.9547 62 -73.9826 63 -73.9264 64 -73.9530 65 -40.6463
66 -39.7942 67 -39.6797 68 -40.2177 69 -76.4520 70 -76.4325
71 -76.5439 72 -76.0269 73 -94.9431
E-fermi : -0.2979 XC(G=0): -5.1177 alpha+bet : -5.3777
Fermi energy: -0.2978838182
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.2482 1.00000
2 -21.0233 1.00000
3 -20.8802 1.00000
4 -20.1863 1.00000
5 -12.4412 1.00000
6 -9.8944 1.00000
7 -9.5381 1.00000
8 -8.7472 1.00000
9 -8.5317 1.00000
10 -8.0581 1.00000
11 -8.0539 1.00000
12 -8.0531 1.00000
13 -8.0517 1.00000
14 -8.0497 1.00000
15 -8.0457 1.00000
16 -7.4393 1.00000
17 -7.3742 1.00000
18 -7.1611 1.00000
19 -7.1240 1.00000
20 -7.1210 1.00000
21 -7.1181 1.00000
22 -6.9877 1.00000
23 -6.9811 1.00000
24 -6.9800 1.00000
25 -6.9748 1.00000
26 -6.9626 1.00000
27 -6.9609 1.00000
28 -6.9601 1.00000
29 -6.9578 1.00000
30 -6.9456 1.00000
31 -6.7787 1.00000
32 -6.5203 1.00000
33 -6.5184 1.00000
34 -6.5174 1.00000
35 -6.2572 1.00000
36 -6.2226 1.00000
37 -6.2194 1.00000
38 -6.2178 1.00000
39 -6.2135 1.00000
40 -6.2125 1.00000
41 -6.2106 1.00000
42 -6.2092 1.00000
43 -6.2068 1.00000
44 -6.2060 1.00000
45 -6.2050 1.00000
46 -6.2016 1.00000
47 -6.2010 1.00000
48 -6.1963 1.00000
49 -6.1958 1.00000
50 -6.1280 1.00000
51 -6.1198 1.00000
52 -6.1109 1.00000
53 -6.0834 1.00000
54 -6.0524 1.00000
55 -6.0512 1.00000
56 -6.0475 1.00000
57 -6.0458 1.00000
58 -6.0437 1.00000
59 -6.0408 1.00000
60 -5.9163 1.00000
61 -5.8590 1.00000
62 -5.8553 1.00000
63 -5.8531 1.00000
64 -5.8512 1.00000
65 -5.8440 1.00000
66 -5.7339 1.00000
67 -5.7304 1.00000
68 -5.7276 1.00000
69 -5.7261 1.00000
70 -5.7217 1.00000
71 -5.7209 1.00000
72 -5.5294 1.00000
73 -5.3836 1.00000
74 -5.3802 1.00000
75 -5.3778 1.00000
76 -5.3769 1.00000
77 -5.3748 1.00000
78 -5.3613 1.00000
79 -5.2882 1.00000
80 -5.2826 1.00000
81 -5.2510 1.00000
82 -5.2302 1.00000
83 -5.2231 1.00000
84 -5.2165 1.00000
85 -5.2146 1.00000
86 -5.2137 1.00000
87 -5.2040 1.00000
88 -5.1795 1.00000
89 -5.1760 1.00000
90 -5.1740 1.00000
91 -5.1720 1.00000
92 -5.1715 1.00000
93 -5.1588 1.00000
94 -4.7810 1.00000
95 -4.7781 1.00000
96 -4.7722 1.00000
97 -4.7618 1.00000
98 -4.7610 1.00000
99 -4.7572 1.00000
100 -4.7155 1.00000
101 -4.7148 1.00000
102 -4.7111 1.00000
103 -4.7086 1.00000
104 -4.7075 1.00000
105 -4.7035 1.00000
106 -4.7030 1.00000
107 -4.7023 1.00000
108 -4.7006 1.00000
109 -4.6991 1.00000
110 -4.6945 1.00000
111 -4.6754 1.00000
112 -4.5813 1.00000
113 -4.5768 1.00000
114 -4.5733 1.00000
115 -4.5709 1.00000
116 -4.5694 1.00000
117 -4.5669 1.00000
118 -4.3441 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) -37.71857
E6 (eV) : -19.9446
E8 (eV) : -17.7739
% E8 : 47.12
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65233 1353.65233 1353.65233
Ewald 389386.81129388842.58545************ -350.72733 -214.10629 -34.26119
Hartree399624.24371399212.33478************ -241.80146 -170.81948 10.62349
E(xc) -2991.12884 -2991.45846 -3009.34505 -0.43805 -0.20553 -0.22977
Local ************************807230.47979 570.91234 382.66148 17.07244
n-local 307.29436 300.14911 238.73210 0.91430 2.15517 1.08411
augment 3336.40351 3338.77847 3449.73303 0.89271 -1.17033 -0.50355
Kinetic 9869.33780 9876.52264 10139.01084 20.46967 1.95069 7.01737
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.69402 -39.62257 -26.78245 0.02515 0.01660 -0.01743
-------------------------------------------------------------------------------------
Total -67.43258 -66.28036 -2.79722 0.24734 0.48232 0.78547
in kB -34.93392 -34.33700 -1.44912 0.12814 0.24987 0.40692
external pressure = -23.57 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086898820 0.000000000 0.000000000 0.090196548 -0.052074996 0.000000000
5.543449010 9.601536250 0.000000000 0.000000000 0.104150000 0.000000000
0.000000000 0.000000000 29.052412360 0.000000000 0.000000000 0.034420550
length of vectors
11.086898820 11.086898813 29.052412360 0.104150000 0.104150000 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.174E+03 -.568E+02 -.178E+04 0.178E+03 0.643E+02 0.179E+04 -.226E+01 -.711E+01 -.183E+02 0.566E-03 0.370E-03 -.347E-02
-----------------------------------------------------------------------------------------------
-.602E+02 -.161E+02 0.174E+02 0.227E-12 0.284E-13 0.218E-10 0.602E+02 0.161E+02 -.182E+02 0.121E-02 0.899E-03 0.784E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00081 6.36597 0.02071 0.001338 -0.002954 -0.002809
9.61781 8.76683 0.01676 0.002003 -0.001385 0.006750
8.23168 6.36688 0.02233 -0.000298 -0.001978 -0.012065
6.84374 8.76694 0.02934 0.001088 -0.001398 -0.004350
12.38544 3.96450 0.02137 0.004015 -0.000729 -0.001117
11.00268 1.56225 0.03140 0.001389 -0.000158 0.000347
9.61708 3.96465 0.02462 -0.000248 -0.001508 -0.009557
2.68738 1.56468 0.01953 -0.000241 0.002050 -0.006346
15.15928 8.76649 0.03398 0.003701 -0.001568 0.002626
13.77104 6.36775 0.01783 0.004132 -0.002233 -0.000863
12.38609 8.76623 0.02380 0.002802 0.000250 0.006736
5.45826 6.36668 0.01881 0.003220 -0.003603 -0.005794
8.23008 1.56263 0.02761 0.001104 0.002360 -0.002200
6.84624 3.96375 0.02230 -0.000533 0.001798 -0.002408
5.45918 1.56309 0.02524 0.001233 -0.000760 -0.005440
4.07230 3.96404 0.01610 0.002396 0.001443 -0.008389
12.38636 7.16074 2.31805 0.002728 -0.003298 -0.006810
11.00177 4.75687 2.31950 0.000562 -0.004075 -0.013597
9.61700 7.16391 2.31587 -0.004623 -0.001956 -0.006922
13.77201 4.75958 2.30664 0.003979 -0.002428 -0.001946
11.00208 9.56022 2.32399 0.000248 0.001222 -0.002185
4.07443 2.35963 2.31637 -0.008960 -0.001916 -0.022126
8.23346 9.56449 2.31574 -0.005718 0.000329 -0.008557
12.39038 2.35529 2.32135 0.001344 0.003445 -0.000321
8.23083 4.75987 2.31526 -0.005843 0.001947 -0.002181
6.84204 7.16040 2.31788 0.002841 -0.000728 0.000892
5.45741 4.75810 2.30835 -0.000171 0.003362 -0.006643
15.15954 7.15820 2.31993 0.003652 -0.000443 -0.001914
9.61833 2.35411 2.32310 0.001140 0.002904 -0.004392
13.77205 9.55973 2.32784 0.004693 -0.001926 -0.003634
6.84461 2.35792 2.32217 -0.001763 0.000138 -0.010301
16.54593 9.55243 2.33803 0.001503 -0.003132 -0.001892
5.45962 3.14980 4.57101 -0.002375 -0.002553 -0.020618
4.06733 5.55034 4.55456 0.006464 0.004986 0.013648
2.67937 3.14981 4.56883 -0.003625 0.001095 -0.003471
12.38188 5.54911 4.56839 0.000348 -0.001020 -0.009535
6.84541 0.75471 4.58674 0.002013 0.003686 -0.007110
11.00042 7.95497 4.58142 0.000511 -0.001474 -0.009682
4.07092 0.75672 4.58111 -0.001583 -0.006527 -0.007536
13.77224 7.96019 4.57826 -0.001300 -0.004547 0.000176
9.61919 5.55133 4.56921 -0.022506 0.006130 0.020109
8.23998 3.14939 4.57294 -0.010611 0.006495 0.005626
6.84274 5.55339 4.56155 0.002813 0.000160 0.036581
11.00161 3.14463 4.58207 -0.014690 0.015255 0.006837
8.22920 7.96744 4.56662 0.002685 -0.043004 0.034738
1.29743 0.75153 4.58736 -0.003218 -0.002927 -0.012198
5.45781 7.94466 4.59936 -0.000605 -0.017579 0.016093
9.61751 0.74952 4.59241 -0.003750 0.001029 -0.004957
6.84955 3.93262 6.84791 0.004607 -0.007142 -0.000416
5.45392 1.54081 6.88380 0.015560 0.016739 -0.021938
4.04809 3.92984 6.83308 0.023837 -0.023369 -0.028318
8.22911 1.54437 6.89090 -0.004301 0.008325 -0.017170
5.45123 6.33817 6.86593 -0.000068 -0.024346 0.021939
15.15120 8.75094 6.89442 -0.000383 -0.001580 -0.014090
13.75074 6.35480 6.84087 -0.005750 -0.004323 -0.007377
12.38220 8.75217 6.88666 -0.004805 0.006942 -0.017743
2.67684 1.54143 6.88359 0.001753 -0.005222 -0.020776
12.37541 3.94639 6.87709 -0.011829 -0.002272 -0.020413
10.99631 1.54582 6.89422 -0.010838 0.009750 -0.027879
9.61839 3.94606 6.88472 -0.032332 0.011380 0.029499
9.61382 8.75313 6.88087 -0.014643 -0.027094 -0.026014
8.24071 6.35909 6.84211 -0.015685 -0.042672 0.044678
6.84518 8.75339 6.88797 0.004900 -0.029282 -0.025539
10.99910 6.35172 6.87899 -0.020044 -0.011909 -0.024320
8.40707 3.47558 9.62700 0.109789 -0.684328 -1.463778
8.16200 5.29055 8.83185 0.386032 -0.402051 0.537848
5.51778 4.87708 9.61480 0.130587 -0.001100 0.280951
4.73121 6.20766 9.59811 -0.086916 0.219390 0.234466
7.76622 5.40138 9.76629 -0.590373 1.213709 0.258800
4.76044 5.32928 9.18701 -0.131579 0.082610 -0.278397
8.59951 3.27791 10.54758 -0.762795 0.170410 1.506569
6.31730 4.47258 11.39167 -0.023526 -0.819129 0.125644
7.75565 4.59320 11.20662 1.065515 0.404286 -0.967517
-----------------------------------------------------------------------------------
total drift: -0.000406 -0.000101 -0.004593
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.5189528579 eV
energy without entropy= -454.5180868597 energy(sigma->0) = -454.51866419
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.791
2 0.375 0.214 7.203 7.791
3 0.375 0.214 7.203 7.791
4 0.375 0.214 7.202 7.791
5 0.375 0.214 7.203 7.792
6 0.376 0.214 7.202 7.792
7 0.375 0.214 7.203 7.792
8 0.375 0.214 7.202 7.791
9 0.376 0.215 7.201 7.791
10 0.374 0.213 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.375 0.213 7.203 7.791
13 0.376 0.214 7.202 7.791
14 0.375 0.214 7.202 7.791
15 0.375 0.214 7.201 7.791
16 0.375 0.213 7.203 7.791
17 0.365 0.273 7.197 7.835
18 0.366 0.273 7.196 7.835
19 0.365 0.273 7.198 7.835
20 0.365 0.274 7.198 7.837
21 0.365 0.273 7.197 7.835
22 0.366 0.273 7.197 7.836
23 0.365 0.273 7.199 7.837
24 0.366 0.274 7.196 7.835
25 0.365 0.273 7.198 7.836
26 0.365 0.273 7.198 7.836
27 0.366 0.274 7.198 7.837
28 0.365 0.273 7.198 7.836
29 0.365 0.273 7.196 7.835
30 0.366 0.273 7.197 7.835
31 0.366 0.273 7.197 7.836
32 0.365 0.273 7.197 7.835
33 0.366 0.274 7.197 7.837
34 0.366 0.274 7.199 7.839
35 0.366 0.275 7.195 7.836
36 0.366 0.273 7.198 7.837
37 0.365 0.272 7.197 7.835
38 0.365 0.272 7.198 7.834
39 0.365 0.272 7.197 7.835
40 0.365 0.273 7.197 7.836
41 0.366 0.273 7.198 7.836
42 0.366 0.273 7.198 7.837
43 0.366 0.274 7.197 7.837
44 0.365 0.273 7.199 7.837
45 0.365 0.272 7.201 7.839
46 0.365 0.273 7.197 7.836
47 0.365 0.274 7.191 7.830
48 0.365 0.273 7.198 7.836
49 0.375 0.216 7.216 7.807
50 0.375 0.214 7.204 7.792
51 0.368 0.213 7.211 7.792
52 0.375 0.215 7.202 7.792
53 0.360 0.216 7.202 7.778
54 0.374 0.212 7.207 7.793
55 0.376 0.214 7.209 7.799
56 0.375 0.215 7.202 7.792
57 0.375 0.214 7.202 7.792
58 0.375 0.214 7.203 7.793
59 0.375 0.214 7.202 7.791
60 0.376 0.218 7.206 7.800
61 0.376 0.215 7.202 7.792
62 0.381 0.223 7.212 7.815
63 0.374 0.212 7.205 7.791
64 0.375 0.215 7.202 7.792
65 1.199 0.698 0.388 2.285
66 1.091 0.646 0.314 2.050
67 1.157 0.655 0.352 2.164
68 1.182 0.634 0.357 2.173
69 0.148 0.639 0.000 0.788
70 0.147 0.640 0.000 0.788
71 0.152 0.630 0.000 0.782
72 0.154 0.627 0.000 0.781
73 0.526 0.663 0.097 1.286
--------------------------------------------------
tot 29.44 21.43 462.35 513.22
magnetization (x)
# of ion s p d tot
------------------------------------------
1 -0.000 0.000 -0.000 -0.000
2 -0.000 0.000 -0.000 -0.000
3 -0.000 0.000 -0.000 -0.000
4 -0.000 0.000 -0.000 -0.000
5 -0.000 0.000 -0.000 -0.000
6 -0.000 0.000 -0.000 -0.000
7 -0.000 0.000 -0.000 -0.000
8 -0.000 0.000 -0.000 -0.000
9 -0.000 0.000 -0.000 -0.000
10 -0.000 0.000 -0.000 -0.000
11 -0.000 0.000 -0.000 -0.000
12 -0.000 0.000 -0.000 -0.000
13 -0.000 0.000 -0.000 -0.000
14 -0.000 0.000 -0.000 -0.000
15 -0.000 0.000 -0.000 -0.000
16 -0.000 0.000 -0.000 -0.000
17 -0.000 0.000 -0.000 -0.000
18 -0.000 0.000 -0.000 -0.000
19 -0.000 0.000 -0.000 -0.000
20 -0.000 0.000 -0.000 -0.000
21 -0.000 0.000 -0.000 -0.000
22 -0.000 0.000 -0.000 -0.000
23 -0.000 0.000 -0.000 -0.000
24 -0.000 0.000 -0.000 -0.000
25 -0.000 0.000 -0.000 -0.000
26 -0.000 0.000 -0.000 -0.000
27 -0.000 0.000 -0.000 -0.000
28 -0.000 0.000 -0.000 -0.000
29 -0.000 0.000 -0.000 -0.000
30 0.000 0.000 -0.000 -0.000
31 -0.000 0.000 -0.000 -0.000
32 -0.000 0.000 -0.000 -0.000
33 -0.000 0.000 -0.000 -0.000
34 0.000 0.000 -0.000 -0.000
35 0.000 0.000 -0.000 -0.000
36 0.000 0.000 -0.000 -0.000
37 -0.000 0.000 -0.000 -0.000
38 -0.000 0.000 -0.000 -0.000
39 -0.000 0.000 -0.000 -0.000
40 0.000 0.000 -0.000 -0.000
41 -0.000 0.000 -0.000 -0.000
42 0.000 0.000 -0.000 -0.000
43 -0.000 0.000 -0.000 -0.000
44 0.000 0.000 -0.000 -0.000
45 -0.000 0.000 -0.000 -0.000
46 0.000 0.000 -0.000 -0.000
47 0.000 0.000 -0.000 -0.000
48 0.000 0.000 -0.000 -0.000
49 0.000 0.000 -0.000 -0.000
50 0.000 0.000 -0.000 -0.000
51 0.000 0.000 -0.000 -0.000
52 0.000 0.000 -0.000 -0.000
53 0.000 0.000 -0.000 -0.000
54 0.000 0.000 -0.000 -0.000
55 0.000 0.000 -0.000 -0.000
56 0.000 0.000 -0.000 -0.000
57 0.000 0.000 -0.000 -0.000
58 0.000 0.000 -0.000 -0.000
59 0.000 0.000 -0.000 -0.000
60 0.000 0.000 -0.000 -0.000
61 0.000 0.000 -0.000 -0.000
62 0.000 0.000 -0.000 -0.000
63 0.000 0.000 -0.000 -0.000
64 0.000 0.000 -0.000 -0.000
65 0.000 -0.000 -0.000 -0.000
66 0.000 0.000 -0.000 0.000
67 0.000 -0.000 -0.000 0.000
68 0.000 0.000 -0.000 0.000
69 -0.000 -0.000 -0.000 -0.000
70 0.000 -0.000 0.000 -0.000
71 -0.000 -0.000 0.000 -0.000
72 -0.000 -0.000 -0.000 -0.000
73 -0.000 -0.000 0.000 -0.000
--------------------------------------------------
tot -0.00 0.00 -0.00 -0.00
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 5599.496
User time (sec): 4580.418
System time (sec): 1019.078
Elapsed time (sec): 5603.712
Maximum memory used (kb): 213396.
Average memory used (kb): N/A
Minor page faults: 204275
Major page faults: 0
Voluntary context switches: 3030