iterations/neb1_max2_image03_iter12_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.27 12:45:34
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 2.79 17 2.80
18 2.80
2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80
21 2.81
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 26 2.80 19 2.80
25 2.80
4 0.161 0.913 0.001- 6 2.77 12 2.77 9 2.77 8 2.77 3 2.77 2 2.77 26 2.79 23 2.79
32 2.80
5 0.911 0.413 0.001- 7 2.77 6 2.77 1 2.77 8 2.77 16 2.77 10 2.77 20 2.79 18 2.80
24 2.81
6 0.911 0.163 0.001- 4 2.77 9 2.77 5 2.77 8 2.77 13 2.77 7 2.77 29 2.79 24 2.80
32 2.81
7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 3 2.77 13 2.77 25 2.79 18 2.80
29 2.81
8 0.161 0.163 0.001- 16 2.77 15 2.77 2 2.77 4 2.77 6 2.77 5 2.77 23 2.80 24 2.80
22 2.80
9 0.911 0.913 0.001- 13 2.77 6 2.77 12 2.77 10 2.77 4 2.77 11 2.77 28 2.79 30 2.80
32 2.80
10 0.911 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 20 2.80 28 2.80
17 2.80
11 0.661 0.913 0.001- 2 2.77 10 2.77 15 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 10 2.77 16 2.77 3 2.77 14 2.78 26 2.80 27 2.80
28 2.80
13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 29 2.80 31 2.80
30 2.80
14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 16 2.77 3 2.77 12 2.78 27 2.79 25 2.79
31 2.81
15 0.411 0.163 0.001- 2 2.77 11 2.77 8 2.77 13 2.77 14 2.77 16 2.77 22 2.80 31 2.80
21 2.80
16 0.161 0.413 0.001- 8 2.77 15 2.77 5 2.77 14 2.77 12 2.77 10 2.78 27 2.79 20 2.79
22 2.81
17 0.744 0.746 0.080- 36 2.77 19 2.77 40 2.77 21 2.77 30 2.77 38 2.77 28 2.77 20 2.77
18 2.77 1 2.80 10 2.80 11 2.80
18 0.745 0.496 0.080- 41 2.75 36 2.76 20 2.77 25 2.77 29 2.77 17 2.77 24 2.77 19 2.78
44 2.78 5 2.80 7 2.80 1 2.80
19 0.495 0.746 0.080- 45 2.76 41 2.77 21 2.77 17 2.77 23 2.77 38 2.77 26 2.78 25 2.78
18 2.78 1 2.79 3 2.80 2 2.80
20 0.994 0.496 0.079- 34 2.75 18 2.77 36 2.77 24 2.77 28 2.77 17 2.77 27 2.77 22 2.77
35 2.78 5 2.79 16 2.79 10 2.80
21 0.495 0.996 0.080- 19 2.77 23 2.77 30 2.77 17 2.77 39 2.77 38 2.77 31 2.77 37 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 27 2.77 31 2.77 23 2.77 39 2.77 24 2.77 21 2.77
20 2.77 15 2.80 8 2.80 16 2.81
23 0.245 0.996 0.080- 45 2.75 24 2.77 21 2.77 22 2.77 19 2.77 39 2.77 32 2.78 26 2.78
46 2.78 4 2.79 8 2.80 2 2.80
24 0.995 0.246 0.080- 35 2.76 44 2.76 23 2.77 20 2.77 22 2.77 18 2.77 46 2.77 29 2.77
32 2.78 6 2.80 8 2.80 5 2.81
25 0.495 0.496 0.080- 43 2.75 41 2.76 18 2.77 42 2.77 31 2.77 27 2.77 26 2.77 19 2.78
29 2.78 7 2.79 14 2.79 3 2.80
26 0.244 0.746 0.080- 43 2.76 45 2.76 32 2.77 28 2.77 27 2.77 25 2.77 19 2.78 23 2.78
47 2.78 4 2.79 3 2.80 12 2.80
27 0.245 0.496 0.079- 43 2.76 34 2.76 22 2.77 31 2.77 28 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 20 2.77 17 2.77 27 2.77 30 2.77
47 2.78 9 2.79 12 2.80 10 2.80
29 0.745 0.245 0.080- 42 2.75 44 2.76 30 2.77 32 2.77 18 2.77 31 2.77 24 2.77 25 2.78
48 2.78 6 2.79 13 2.80 7 2.81
30 0.744 0.996 0.080- 40 2.76 37 2.77 21 2.77 29 2.77 31 2.77 17 2.77 48 2.77 28 2.77
32 2.77 9 2.80 13 2.80 11 2.80
31 0.495 0.246 0.080- 42 2.76 33 2.76 22 2.77 30 2.77 27 2.77 21 2.77 25 2.77 29 2.77
37 2.78 13 2.80 15 2.80 14 2.81
32 0.995 0.995 0.080- 46 2.76 47 2.77 48 2.77 26 2.77 28 2.77 29 2.77 30 2.77 23 2.78
24 2.78 9 2.80 4 2.80 6 2.81
33 0.328 0.328 0.158- 22 2.76 31 2.76 49 2.76 39 2.77 37 2.77 43 2.77 34 2.77 35 2.78
42 2.78 27 2.78 51 2.79 50 2.82
34 0.078 0.578 0.157- 20 2.75 28 2.75 27 2.76 35 2.77 36 2.77 33 2.77 47 2.77 40 2.78
43 2.78 53 2.79 51 2.80 55 2.80
35 0.078 0.328 0.157- 24 2.76 44 2.76 22 2.76 51 2.77 39 2.77 46 2.77 36 2.77 34 2.77
33 2.78 20 2.78 58 2.81 57 2.82
36 0.828 0.578 0.157- 18 2.76 41 2.76 17 2.77 20 2.77 35 2.77 34 2.77 44 2.77 55 2.77
38 2.78 40 2.78 64 2.81 58 2.81
37 0.578 0.079 0.158- 40 2.77 30 2.77 33 2.77 21 2.77 39 2.77 42 2.77 38 2.77 48 2.77
31 2.78 52 2.80 50 2.80 56 2.80
38 0.578 0.829 0.158- 21 2.77 41 2.77 17 2.77 45 2.77 19 2.77 40 2.77 37 2.77 39 2.77
36 2.78 64 2.80 61 2.80 56 2.80
39 0.328 0.079 0.158- 45 2.76 35 2.77 33 2.77 21 2.77 22 2.77 37 2.77 46 2.77 23 2.77
38 2.77 50 2.80 61 2.80 57 2.81
40 0.828 0.829 0.158- 30 2.76 48 2.77 37 2.77 17 2.77 28 2.77 38 2.77 47 2.77 55 2.78
34 2.78 36 2.78 54 2.81 56 2.81
41 0.579 0.578 0.157- 18 2.75 36 2.76 25 2.76 62 2.77 19 2.77 38 2.77 42 2.77 43 2.78
44 2.78 45 2.79 60 2.81 64 2.81
42 0.579 0.328 0.157- 29 2.75 31 2.76 48 2.77 44 2.77 37 2.77 41 2.77 25 2.77 49 2.78
33 2.78 43 2.78 60 2.80 52 2.82
43 0.328 0.579 0.157- 25 2.75 26 2.76 27 2.76 47 2.77 33 2.77 41 2.78 34 2.78 42 2.78
45 2.78 62 2.79 53 2.79 49 2.80
44 0.829 0.328 0.158- 46 2.76 24 2.76 35 2.76 29 2.76 48 2.77 42 2.77 36 2.77 18 2.78
41 2.78 60 2.79 58 2.80 59 2.81
45 0.327 0.831 0.157- 23 2.75 46 2.76 39 2.76 19 2.76 26 2.76 62 2.77 47 2.77 38 2.77
43 2.78 41 2.79 61 2.82 63 2.82
46 0.078 0.079 0.158- 45 2.76 44 2.76 32 2.76 35 2.77 48 2.77 39 2.77 47 2.77 24 2.77
23 2.78 57 2.80 63 2.80 59 2.81
47 0.078 0.828 0.158- 53 2.77 32 2.77 43 2.77 48 2.77 45 2.77 40 2.77 46 2.77 34 2.77
28 2.78 26 2.78 63 2.80 54 2.81
48 0.828 0.078 0.158- 40 2.77 32 2.77 42 2.77 44 2.77 46 2.77 47 2.77 30 2.77 37 2.77
29 2.78 52 2.80 59 2.80 54 2.80
49 0.412 0.410 0.235- 66 2.72 33 2.76 52 2.77 50 2.77 42 2.78 60 2.78 53 2.79 51 2.80
43 2.80 62 2.81
50 0.412 0.161 0.237- 61 2.75 56 2.76 49 2.77 57 2.77 52 2.78 51 2.78 39 2.80 37 2.80
33 2.82
51 0.160 0.411 0.236- 58 2.76 57 2.76 35 2.77 50 2.78 55 2.78 33 2.79 53 2.79 49 2.80
34 2.80
52 0.662 0.161 0.237- 54 2.76 49 2.77 56 2.77 59 2.77 50 2.78 60 2.78 48 2.80 37 2.80
42 2.82
53 0.161 0.662 0.236- 47 2.77 54 2.77 63 2.78 49 2.79 55 2.79 51 2.79 62 2.79 34 2.79
43 2.79
54 0.911 0.912 0.237- 52 2.76 59 2.77 56 2.77 55 2.77 53 2.77 63 2.78 48 2.80 47 2.81
40 2.81
55 0.909 0.662 0.236- 64 2.75 56 2.76 54 2.77 36 2.77 58 2.78 40 2.78 51 2.78 53 2.79
34 2.80
56 0.661 0.912 0.237- 55 2.76 50 2.76 61 2.77 52 2.77 64 2.77 54 2.77 37 2.80 38 2.80
40 2.81
57 0.161 0.161 0.237- 63 2.76 51 2.76 61 2.77 59 2.77 50 2.77 58 2.78 46 2.80 39 2.81
35 2.82
58 0.911 0.411 0.237- 60 2.75 51 2.76 59 2.77 64 2.77 55 2.78 57 2.78 44 2.80 35 2.81
36 2.81
59 0.912 0.161 0.237- 60 2.76 63 2.77 57 2.77 52 2.77 54 2.77 58 2.77 48 2.80 46 2.81
44 2.81
60 0.663 0.411 0.236- 58 2.75 59 2.76 64 2.77 52 2.78 49 2.78 44 2.79 62 2.79 42 2.80
41 2.81
61 0.411 0.912 0.237- 62 2.75 50 2.75 57 2.77 56 2.77 63 2.77 64 2.77 39 2.80 38 2.80
45 2.82
62 0.412 0.664 0.235- 66 2.15 61 2.75 64 2.76 63 2.77 41 2.77 45 2.77 43 2.79 53 2.79
60 2.79 49 2.81
63 0.161 0.912 0.237- 57 2.76 62 2.77 59 2.77 61 2.77 53 2.78 54 2.78 46 2.80 47 2.80
45 2.82
64 0.661 0.662 0.237- 55 2.75 62 2.76 56 2.77 58 2.77 60 2.77 61 2.77 38 2.80 36 2.81
41 2.81
65 0.551 0.391 0.325- 69 1.30 71 1.50 66 1.79
66 0.453 0.563 0.301- 69 0.96 65 1.79 62 2.15 49 2.72
67 0.249 0.504 0.329- 70 1.00 68 1.57
68 0.104 0.643 0.328- 70 0.98 67 1.57
69 0.441 0.514 0.326- 66 0.96 65 1.30
70 0.151 0.545 0.318- 68 0.98 67 1.00
71 0.609 0.354 0.372- 65 1.50
72 0.327 0.488 0.394-
73 0.469 0.450 0.401-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6660
direct lattice vectors reciprocal lattice vectors
11.086899000 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449160 9.601536380 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412000 0.000000000 0.000000000 0.034420550
length of vectors
11.086899000 11.086899000 29.052412000 0.104149999 0.104149999 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660795270 0.663074130 0.000687340
0.411026920 0.913065420 0.000521540
0.410996230 0.663144090 0.000698590
0.160800190 0.913127950 0.000895960
0.910780580 0.412940830 0.000730510
0.911155120 0.162738490 0.001040600
0.661068110 0.412929340 0.000794210
0.161058000 0.163019880 0.000740100
0.910829390 0.913049580 0.001037490
0.910559210 0.663202280 0.000571010
0.660791380 0.912978420 0.000753180
0.160795580 0.663125730 0.000560420
0.661054490 0.162700290 0.000910480
0.411178590 0.412801060 0.000694090
0.411054030 0.162825360 0.000907810
0.160975190 0.412835540 0.000615720
0.744400460 0.745886070 0.079778200
0.744779940 0.495557020 0.079775660
0.494521360 0.746189280 0.079652950
0.994439250 0.495805960 0.079433660
0.494643460 0.995768730 0.079956220
0.244882260 0.246035020 0.079930090
0.244660110 0.996335740 0.079660440
0.995110500 0.245581790 0.079924990
0.494714430 0.495756940 0.079553400
0.244331590 0.745899200 0.079578390
0.244613940 0.495612850 0.079396070
0.994535360 0.745678910 0.079706810
0.744981440 0.245341650 0.079886870
0.744397210 0.995772070 0.080070890
0.494627460 0.245730420 0.079934260
0.994867790 0.995300250 0.080311840
0.328485220 0.328488690 0.157546040
0.077823870 0.578371670 0.156725360
0.077991350 0.328382610 0.157483820
0.827968780 0.578160080 0.157293560
0.578091580 0.078755890 0.157898270
0.577996230 0.828774330 0.157702230
0.327885200 0.079120210 0.157754840
0.827741890 0.829339240 0.157526090
0.578800610 0.578452640 0.157115040
0.579337900 0.328153790 0.157262540
0.328185120 0.578833480 0.156701540
0.829125860 0.327523070 0.157572590
0.327151950 0.830519310 0.156977940
0.078004750 0.078771840 0.157898260
0.078229400 0.828443630 0.157897100
0.828465600 0.078401460 0.158005810
0.412413870 0.410348180 0.235363030
0.411647710 0.160676180 0.237063020
0.159889390 0.410789920 0.235655780
0.661923710 0.161130570 0.237061910
0.161306140 0.661788600 0.235514550
0.910982200 0.911831210 0.237230510
0.909491960 0.662443600 0.235514010
0.661197050 0.911853250 0.237070580
0.161219460 0.161069960 0.237065040
0.910946140 0.411439400 0.236781810
0.911565520 0.161281500 0.237296950
0.662956010 0.411235950 0.236363470
0.411344140 0.912346240 0.236889790
0.411912720 0.664144770 0.234720600
0.161448280 0.912306400 0.237023700
0.661499740 0.662012350 0.236823680
0.551164380 0.391196940 0.324651230
0.452870020 0.562520390 0.300568540
0.248801510 0.504412290 0.329033770
0.103565050 0.642597330 0.328175260
0.441190060 0.514063140 0.325959130
0.150806760 0.544949010 0.318273830
0.608795950 0.353704720 0.372391660
0.327136900 0.488290470 0.393883360
0.469379340 0.449584870 0.401335420
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065515 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716666 0.034716666 0.034420550
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970587
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
11.086899000 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449160 9.601536380 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412000 0.000000000 0.000000000 0.034420550
length of vectors
11.086899000 11.086899000 29.052412000 0.104149999 0.104149999 0.034420550
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006552 -0.01735833 0.00000000 0.222
0.03006552 0.01735833 0.00000000 0.222
0.00000000 0.03471667 0.00000000 0.222
-0.03006552 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.66079527 0.66307413 0.00068734
0.41102692 0.91306542 0.00052154
0.41099623 0.66314409 0.00069859
0.16080019 0.91312795 0.00089596
0.91078058 0.41294083 0.00073051
0.91115512 0.16273849 0.00104060
0.66106811 0.41292934 0.00079421
0.16105800 0.16301988 0.00074010
0.91082939 0.91304958 0.00103749
0.91055921 0.66320228 0.00057101
0.66079138 0.91297842 0.00075318
0.16079558 0.66312573 0.00056042
0.66105449 0.16270029 0.00091048
0.41117859 0.41280106 0.00069409
0.41105403 0.16282536 0.00090781
0.16097519 0.41283554 0.00061572
0.74440046 0.74588607 0.07977820
0.74477994 0.49555702 0.07977566
0.49452136 0.74618928 0.07965295
0.99443925 0.49580596 0.07943366
0.49464346 0.99576873 0.07995622
0.24488226 0.24603502 0.07993009
0.24466011 0.99633574 0.07966044
0.99511050 0.24558179 0.07992499
0.49471443 0.49575694 0.07955340
0.24433159 0.74589920 0.07957839
0.24461394 0.49561285 0.07939607
0.99453536 0.74567891 0.07970681
0.74498144 0.24534165 0.07988687
0.74439721 0.99577207 0.08007089
0.49462746 0.24573042 0.07993426
0.99486779 0.99530025 0.08031184
0.32848522 0.32848869 0.15754604
0.07782387 0.57837167 0.15672536
0.07799135 0.32838261 0.15748382
0.82796878 0.57816008 0.15729356
0.57809158 0.07875589 0.15789827
0.57799623 0.82877433 0.15770223
0.32788520 0.07912021 0.15775484
0.82774189 0.82933924 0.15752609
0.57880061 0.57845264 0.15711504
0.57933790 0.32815379 0.15726254
0.32818512 0.57883348 0.15670154
0.82912586 0.32752307 0.15757259
0.32715195 0.83051931 0.15697794
0.07800475 0.07877184 0.15789826
0.07822940 0.82844363 0.15789710
0.82846560 0.07840146 0.15800581
0.41241387 0.41034818 0.23536303
0.41164771 0.16067618 0.23706302
0.15988939 0.41078992 0.23565578
0.66192371 0.16113057 0.23706191
0.16130614 0.66178860 0.23551455
0.91098220 0.91183121 0.23723051
0.90949196 0.66244360 0.23551401
0.66119705 0.91185325 0.23707058
0.16121946 0.16106996 0.23706504
0.91094614 0.41143940 0.23678181
0.91156552 0.16128150 0.23729695
0.66295601 0.41123595 0.23636347
0.41134414 0.91234624 0.23688979
0.41191272 0.66414477 0.23472060
0.16144828 0.91230640 0.23702370
0.66149974 0.66201235 0.23682368
0.55116438 0.39119694 0.32465123
0.45287002 0.56252039 0.30056854
0.24880151 0.50441229 0.32903377
0.10356505 0.64259733 0.32817526
0.44119006 0.51406314 0.32595913
0.15080676 0.54494901 0.31827383
0.60879595 0.35370472 0.37239166
0.32713690 0.48829047 0.39388336
0.46937934 0.44958487 0.40133542
position of ions in cartesian coordinates (Angst):
11.00188815 6.36653038 0.01996888
9.61854568 8.76683085 0.01515199
8.23277924 6.36720211 0.02029572
6.84465383 8.76743123 0.02602980
12.38684880 3.96486640 0.02122308
11.00401733 1.56253953 0.03023194
9.61824817 3.96475608 0.02307372
2.68932620 1.56524131 0.02150169
15.15971738 8.76667876 0.03014159
13.77170612 6.36776082 0.01658922
12.38717675 8.76599551 0.02188170
5.45872813 6.36702582 0.01628155
8.23096515 1.56217275 0.02645164
6.84703719 3.96352440 0.02016499
5.45992862 1.56337362 0.02637407
4.07324850 3.96385546 0.01788815
12.38787422 7.16165224 2.31774914
11.00439512 4.75810876 2.31767534
9.61917071 7.16456352 2.31411032
13.77372266 4.76049896 2.30773942
11.00405541 9.56090969 2.32292105
4.07886751 2.36231420 2.32216191
8.23565845 9.56635385 2.31432792
12.39405977 2.35796249 2.32201374
8.23305231 4.76002830 2.31121815
6.84373395 7.16177830 2.31194417
5.45941468 4.75864481 2.30664734
15.15994622 7.15966318 2.31567508
9.61957295 2.35565678 2.32090626
13.77306853 9.56094176 2.32625249
6.84607878 2.35938957 2.32228305
16.54739504 9.55641156 2.33325266
5.46284281 3.15399611 4.57709246
4.06899933 5.55325663 4.55324973
2.68505452 3.15297758 4.57528482
12.38460725 5.55122504 4.56975731
6.84582223 0.75617754 4.58732559
11.00245419 7.95750688 4.58163016
4.07382896 0.75967557 4.58315861
13.77449065 7.96293088 4.57651287
9.62372671 5.55403407 4.56457087
8.24216464 3.15078055 4.56885610
6.84728925 5.55769072 4.55255770
11.00804216 3.14472467 4.57786380
8.23104220 7.97426137 4.56058779
1.30149848 0.75633069 4.58732530
5.45975660 7.95433165 4.58729160
9.61972894 0.75277447 4.59044989
6.84713520 3.93997298 6.83786372
5.45459682 1.54273819 6.88725253
4.04987056 3.94421436 6.84636881
8.23190044 1.54710103 6.88722028
5.45697634 6.35418732 6.84226574
15.15465760 8.75498054 6.89211852
13.75566792 6.36047633 6.84225005
12.38543705 8.75519215 6.88747216
2.68030700 1.54651908 6.88731121
12.38036124 3.95045037 6.87908270
11.00049065 1.54855019 6.89404876
9.62979191 3.94849693 6.86692891
9.61807593 8.75992561 6.88221978
8.24848749 6.37681017 6.81919958
6.84728492 8.75954309 6.88611019
11.00381261 6.35633566 6.88029912
8.27928416 3.75609165 9.43190129
8.13922736 5.40105999 8.73224106
5.55462110 4.84313295 9.55922465
4.71042088 6.16992164 9.53428286
7.74111252 4.93579594 9.46989894
4.69287645 5.23234774 9.24662244
8.71040334 3.39610874 10.81887593
6.33374717 4.68833871 11.44326165
7.69621221 4.31670549 11.65976197
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 56149
k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149
k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196
maximum and minimum number of plane-waves per node : 3542 3485
maximum number of plane-waves: 56231
maximum index in each direction:
IXMAX= 18 IYMAX= 18 IZMAX= 47
IXMIN= -18 IYMIN= -18 IZMIN= -47
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
NGZ is ok and might be reduce to 192
parallel 3D FFT for wavefunctions:
minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 37 NGY = 37 NGZ = 95
(NGX =144 NGY =144 NGZ =384)
gives a total of 130055 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 674.0000000 magnetization 73.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 4615 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8992
total energy-change (2. order) : 0.4220759E+04 (-0.2537869E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem
Tr[quadrupol] -14395.905278
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005114 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741733
Ewald energy TEWEN = 353262.83979646
-Hartree energ DENC = -403760.27402474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.15775672
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00039949
eigenvalues EBANDS = 2477.57601631
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4220.75911960 eV
energy without entropy = 4220.75951909 energy(sigma->0) = 4220.75925276
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11000
total energy-change (2. order) :-0.4322806E+04 (-0.3920487E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem
Tr[quadrupol] -14395.905278
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005114 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741733
Ewald energy TEWEN = 353262.83979646
-Hartree energ DENC = -403760.27402474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.15775672
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00112326
eigenvalues EBANDS = -1845.23142792
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.04680187 eV
energy without entropy = -102.04792514 energy(sigma->0) = -102.04717629
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10264
total energy-change (2. order) :-0.3236681E+03 (-0.3020706E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem
Tr[quadrupol] -14395.905278
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005114 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741733
Ewald energy TEWEN = 353262.83979646
-Hartree energ DENC = -403760.27402474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.15775672
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00919943
eigenvalues EBANDS = -2168.90762049
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.71491828 eV
energy without entropy = -425.72411771 energy(sigma->0) = -425.71798476
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10664
total energy-change (2. order) :-0.8566736E+01 (-0.8462336E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem
Tr[quadrupol] -14395.905278
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005114 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741733
Ewald energy TEWEN = 353262.83979646
-Hartree energ DENC = -403760.27402474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.15775672
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01053183
eigenvalues EBANDS = -2177.47568896
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.28165435 eV
energy without entropy = -434.29218617 energy(sigma->0) = -434.28516496
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11128
total energy-change (2. order) :-0.2949134E+00 (-0.2941743E+00)
number of electron 674.0000009 magnetization 69.8653928
augmentation part 188.2439863 magnetization 53.6679136
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem
Tr[quadrupol] -14395.905278
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005114 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98069E+01 rms(broyden)= 0.98065E+01
rms(prec ) = 0.98859E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741733
Ewald energy TEWEN = 353262.83979646
-Hartree energ DENC = -403760.27402474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.15775672
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01055714
eigenvalues EBANDS = -2177.77062769
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.57656777 eV
energy without entropy = -434.58712491 energy(sigma->0) = -434.58008682
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9684
total energy-change (2. order) : 0.4514343E+02 (-0.1111556E+02)
number of electron 674.0000009 magnetization 67.5191901
augmentation part 199.7961417 magnetization 51.0288086
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.914732 electrons x Angstroem
Tr[quadrupol] -14382.913972
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.024479 eV
added-field ion interaction 10.437694 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75603E+01 rms(broyden)= 0.75594E+01
rms(prec ) = 0.82475E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8159
0.8159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.06551861
Ewald energy TEWEN = 353262.83979646
-Hartree energ DENC = -402916.45326742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.59202432
PAW double counting = 51921.09829097 -50213.00897127
entropy T*S EENTRO = -0.00837956
eigenvalues EBANDS = -2901.50878035
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.43313492 eV
energy without entropy = -389.42475536 energy(sigma->0) = -389.43034174
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11432
total energy-change (2. order) :-0.4389495E+03 (-0.4384529E+02)
number of electron 674.0000008 magnetization 66.1185189
augmentation part 181.0410881 magnetization 46.7079629
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -6.863236 electrons x Angstroem
Tr[quadrupol] -14392.304724
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.378038 eV
added-field ion interaction -303.564496 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15011E+02 rms(broyden)= 0.15010E+02
rms(prec ) = 0.20585E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5450
0.9576 0.1323
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1048.70976980
Ewald energy TEWEN = 353262.83979646
-Hartree energ DENC = -403729.72343740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.10591183
PAW double counting = 55159.91545493 -53478.56361615
entropy T*S EENTRO = -0.00226891
eigenvalues EBANDS = -2176.61486387
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -828.38262001 eV
energy without entropy = -828.38035110 energy(sigma->0) = -828.38186371
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9956
total energy-change (2. order) : 0.3418789E+03 (-0.1076880E+02)
number of electron 674.0000009 magnetization 62.8676198
augmentation part 194.9012023 magnetization 51.8309803
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 1.550981 electrons x Angstroem
Tr[quadrupol] -14399.045348
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.070375 eV
added-field ion interaction 63.973134 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88232E+01 rms(broyden)= 0.88228E+01
rms(prec ) = 0.99473E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5992
1.3264 0.3241 0.1472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1417.55506273
Ewald energy TEWEN = 353262.83979646
-Hartree energ DENC = -403536.29554881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.14245747
PAW double counting = 56886.70647545 -55228.19266275
entropy T*S EENTRO = 0.00913411
eigenvalues EBANDS = -2373.21907819
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -486.50373022 eV
energy without entropy = -486.51286433 energy(sigma->0) = -486.50677492
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10226
total energy-change (2. order) : 0.7213993E+02 (-0.7119634E+01)
number of electron 674.0000009 magnetization 59.6480630
augmentation part 200.2228164 magnetization 50.6895334
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.407301 electrons x Angstroem
Tr[quadrupol] -14374.406728
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004853 eV
added-field ion interaction -19.230371 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59039E+01 rms(broyden)= 0.59038E+01
rms(prec ) = 0.80501E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7192
1.7587 0.6692 0.3323 0.1164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.41707907
Ewald energy TEWEN = 353262.83979646
-Hartree energ DENC = -402797.81498580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.16450409
PAW double counting = 59944.36860215 -58320.49028866
entropy T*S EENTRO = -0.00095631
eigenvalues EBANDS = -2927.79818673
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.36380241 eV
energy without entropy = -414.36284610 energy(sigma->0) = -414.36348364
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10265
total energy-change (2. order) : 0.4448801E+02 (-0.3321782E+01)
number of electron 674.0000009 magnetization 57.4333840
augmentation part 200.1319860 magnetization 41.5100019
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -1.715110 electrons x Angstroem
Tr[quadrupol] -14402.858021
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.086057 eV
added-field ion interaction -55.391247 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30050E+01 rms(broyden)= 0.30048E+01
rms(prec ) = 0.40452E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7275
1.9124 0.6434 0.6434 0.3197 0.1184
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1298.17499964
Ewald energy TEWEN = 353262.83979646
-Hartree energ DENC = -403459.69246371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.01932921
PAW double counting = 60953.08827241 -59326.65774081
entropy T*S EENTRO = 0.01286799
eigenvalues EBANDS = -2193.61148633
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.87579183 eV
energy without entropy = -369.88865982 energy(sigma->0) = -369.88008116
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10378
total energy-change (2. order) :-0.1054896E+02 (-0.1700853E+01)
number of electron 674.0000010 magnetization 56.2835465
augmentation part 200.8912955 magnetization 39.5430573
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.190112 electrons x Angstroem
Tr[quadrupol] -14407.545775
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001057 eV
added-field ion interaction 7.274317 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37401E+01 rms(broyden)= 0.37394E+01
rms(prec ) = 0.49630E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7032
2.1522 0.6339 0.5103 0.5103 0.1187 0.2941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.92556355
Ewald energy TEWEN = 353262.83979646
-Hartree energ DENC = -403499.96405799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.64843188
PAW double counting = 61536.87424662 -59915.27416159
entropy T*S EENTRO = -0.00178607
eigenvalues EBANDS = -2218.42342035
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.42475418 eV
energy without entropy = -380.42296811 energy(sigma->0) = -380.42415882
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9982
total energy-change (2. order) : 0.8077170E+01 (-0.4894250E+00)
number of electron 674.0000010 magnetization 54.9943458
augmentation part 200.9350339 magnetization 40.0825686
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.408963 electrons x Angstroem
Tr[quadrupol] -14401.592625
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004893 eV
added-field ion interaction 14.428088 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24100E+01 rms(broyden)= 0.24099E+01
rms(prec ) = 0.30012E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6760
2.0708 0.5778 0.5778 0.5520 0.5520 0.1186 0.2832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.07549887
Ewald energy TEWEN = 353262.83979646
-Hartree energ DENC = -403390.50523329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.66283023
PAW double counting = 61945.92861738 -60329.53185187
entropy T*S EENTRO = -0.01191885
eigenvalues EBANDS = -2320.75595672
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.34758449 eV
energy without entropy = -372.33566563 energy(sigma->0) = -372.34361154
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10173
total energy-change (2. order) : 0.3215578E+01 (-0.1650908E+00)
number of electron 674.0000009 magnetization 53.9549833
augmentation part 201.0980309 magnetization 38.0314089
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.594953 electrons x Angstroem
Tr[quadrupol] -14397.043387
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010355 eV
added-field ion interaction 24.539963 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15714E+01 rms(broyden)= 0.15714E+01
rms(prec ) = 0.19355E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6524
2.0736 0.6999 0.6999 0.1186 0.4646 0.4646 0.2832 0.4153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.18191092
Ewald energy TEWEN = 353262.83979646
-Hartree energ DENC = -403289.29284010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.99697051
PAW double counting = 61737.50019242 -60118.68241478
entropy T*S EENTRO = -0.01467221
eigenvalues EBANDS = -2431.61158258
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.13200604 eV
energy without entropy = -369.11733384 energy(sigma->0) = -369.12711531
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10305
total energy-change (2. order) :-0.3267461E+01 (-0.1308707E+00)
number of electron 674.0000009 magnetization 51.4083095
augmentation part 200.9962340 magnetization 35.7145198
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.649967 electrons x Angstroem
Tr[quadrupol] -14393.782441
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012359 eV
added-field ion interaction 20.991357 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13332E+01 rms(broyden)= 0.13332E+01
rms(prec ) = 0.14707E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6742
2.1042 0.9247 0.9247 0.5529 0.4700 0.4700 0.1186 0.2924 0.2102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.63130192
Ewald energy TEWEN = 353262.83979646
-Hartree energ DENC = -403239.76687274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.69642825
PAW double counting = 61748.25825694 -60129.22577879
entropy T*S EENTRO = -0.01185997
eigenvalues EBANDS = -2477.77137217
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.39946680 eV
energy without entropy = -372.38760683 energy(sigma->0) = -372.39551348
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11089
total energy-change (2. order) :-0.8200749E+01 (-0.2278554E+00)
number of electron 674.0000009 magnetization 49.2216888
augmentation part 201.0046316 magnetization 33.8652317
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.613689 electrons x Angstroem
Tr[quadrupol] -14389.591577
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011018 eV
added-field ion interaction 36.298842 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15222E+01 rms(broyden)= 0.15220E+01
rms(prec ) = 0.18583E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6962
2.0376 0.9971 0.9971 0.6087 0.6087 0.6630 0.4513 0.1186 0.2762 0.2031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1389.94012796
Ewald energy TEWEN = 353262.83979646
-Hartree energ DENC = -403167.57759786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.06146026
PAW double counting = 61865.34209966 -60246.98027017
entropy T*S EENTRO = -0.01366990
eigenvalues EBANDS = -2567.16279511
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.60021539 eV
energy without entropy = -380.58654549 energy(sigma->0) = -380.59565876
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11150
total energy-change (2. order) :-0.5229319E+01 (-0.2476854E+00)
number of electron 674.0000009 magnetization 47.4170732
augmentation part 200.3969571 magnetization 31.9435332
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.339996 electrons x Angstroem
Tr[quadrupol] -14392.812886
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003382 eV
added-field ion interaction 23.153537 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12743E+01 rms(broyden)= 0.12743E+01
rms(prec ) = 0.15824E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7040
1.9611 1.0612 1.0612 0.9767 0.6607 0.6607 0.1186 0.3775 0.3775 0.2887
0.2003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.80245883
Ewald energy TEWEN = 353262.83979646
-Hartree energ DENC = -403272.13416461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.98924301
PAW double counting = 61803.09697245 -60182.10003578
entropy T*S EENTRO = -0.00452579
eigenvalues EBANDS = -2454.26991271
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.82953482 eV
energy without entropy = -385.82500903 energy(sigma->0) = -385.82802623
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10788
total energy-change (2. order) :-0.2689033E+01 (-0.1381005E+00)
number of electron 674.0000009 magnetization 45.4955762
augmentation part 200.0613504 magnetization 30.3105391
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.217847 electrons x Angstroem
Tr[quadrupol] -14395.186052
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001388 eV
added-field ion interaction 9.635496 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95004E+00 rms(broyden)= 0.95002E+00
rms(prec ) = 0.11413E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7214
1.8450 1.8450 0.9349 0.9349 0.6810 0.6810 0.4446 0.4446 0.1186 0.2855
0.2442 0.1971
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.28641120
Ewald energy TEWEN = 353262.83979646
-Hartree energ DENC = -403345.44749021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.13136007
PAW double counting = 61746.39593841 -60124.16002620
entropy T*S EENTRO = -0.00450482
eigenvalues EBANDS = -2369.51068586
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.51856764 eV
energy without entropy = -388.51406282 energy(sigma->0) = -388.51706603
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10503
total energy-change (2. order) :-0.3055566E+01 (-0.8055382E-01)
number of electron 674.0000009 magnetization 44.1872169
augmentation part 200.0531625 magnetization 29.7871856
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.187165 electrons x Angstroem
Tr[quadrupol] -14395.853474
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001025 eV
added-field ion interaction 6.044693 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73375E+00 rms(broyden)= 0.73373E+00
rms(prec ) = 0.86086E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7146
2.0249 2.0249 0.7010 0.7010 0.8522 0.8522 0.4789 0.4789 0.1186 0.3294
0.2661 0.2661 0.1957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.69597135
Ewald energy TEWEN = 353262.83979646
-Hartree energ DENC = -403356.67593877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.66621608
PAW double counting = 61698.44678899 -60076.34833428
entropy T*S EENTRO = -0.00415461
eigenvalues EBANDS = -2355.14511203
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.57413349 eV
energy without entropy = -391.56997888 energy(sigma->0) = -391.57274862
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10206
total energy-change (2. order) :-0.1803736E+01 (-0.2973875E-01)
number of electron 674.0000009 magnetization 42.6031445
augmentation part 200.1648861 magnetization 28.7451984
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.228864 electrons x Angstroem
Tr[quadrupol] -14395.378388
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001532 eV
added-field ion interaction 10.805600 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66555E+00 rms(broyden)= 0.66554E+00
rms(prec ) = 0.77444E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7128
2.0783 2.0783 0.7654 0.7654 0.8334 0.8334 0.5424 0.5424 0.1186 0.3541
0.3541 0.2867 0.1968 0.2298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.45637168
Ewald energy TEWEN = 353262.83979646
-Hartree energ DENC = -403337.12344926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.15781883
PAW double counting = 61654.93080070 -60033.04241031
entropy T*S EENTRO = -0.00849852
eigenvalues EBANDS = -2379.53893269
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.37786979 eV
energy without entropy = -393.36937128 energy(sigma->0) = -393.37503695
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10713
total energy-change (2. order) :-0.1666123E+01 (-0.2731053E-01)
number of electron 674.0000009 magnetization 40.3057703
augmentation part 200.2775323 magnetization 27.1521622
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.293013 electrons x Angstroem
Tr[quadrupol] -14394.784454
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002512 eV
added-field ion interaction 15.582826 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67316E+00 rms(broyden)= 0.67316E+00
rms(prec ) = 0.77959E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7204
2.2577 1.9859 0.9137 0.9137 0.8005 0.8005 0.6137 0.6137 0.4116 0.4116
0.1186 0.2857 0.2526 0.1956 0.2304
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.23261749
Ewald energy TEWEN = 353262.83979646
-Hartree energ DENC = -403316.20289835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.89088984
PAW double counting = 61611.89423738 -59990.09810307
entropy T*S EENTRO = -0.01260305
eigenvalues EBANDS = -2405.53856239
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.04399237 eV
energy without entropy = -395.03138932 energy(sigma->0) = -395.03979135
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11545
total energy-change (2. order) :-0.2009387E+01 (-0.4786317E-01)
number of electron 674.0000009 magnetization 36.9532010
augmentation part 200.3607337 magnetization 24.7657757
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.353276 electrons x Angstroem
Tr[quadrupol] -14394.433761
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003651 eV
added-field ion interaction 19.841781 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67550E+00 rms(broyden)= 0.67549E+00
rms(prec ) = 0.78132E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7644
2.3081 2.3081 1.2574 1.2574 0.7156 0.7156 0.5946 0.5946 0.5305 0.5305
0.1186 0.3599 0.2839 0.2489 0.1963 0.2096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.49043333
Ewald energy TEWEN = 353262.83979646
-Hartree energ DENC = -403301.32271612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.49137010
PAW double counting = 61559.18734260 -59937.33876054
entropy T*S EENTRO = -0.01351100
eigenvalues EBANDS = -2425.33796794
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.05337979 eV
energy without entropy = -397.03986879 energy(sigma->0) = -397.04887612
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12275
total energy-change (2. order) :-0.2842471E+01 (-0.8148118E-01)
number of electron 674.0000009 magnetization 32.3662258
augmentation part 200.3535723 magnetization 21.3321948
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.338995 electrons x Angstroem
Tr[quadrupol] -14394.911594
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003362 eV
added-field ion interaction 19.039685 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63394E+00 rms(broyden)= 0.63393E+00
rms(prec ) = 0.72310E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8549
3.3860 2.4697 1.4770 1.4770 0.7568 0.7568 0.7367 0.5799 0.5799 0.4627
0.4627 0.1186 0.3391 0.2839 0.2435 0.1962 0.2060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.68862711
Ewald energy TEWEN = 353262.83979646
-Hartree energ DENC = -403307.87200849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.42829951
PAW double counting = 61476.95137625 -59854.55313567
entropy T*S EENTRO = -0.01316440
eigenvalues EBANDS = -2419.31627489
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.89585081 eV
energy without entropy = -399.88268640 energy(sigma->0) = -399.89146267
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13004
total energy-change (2. order) :-0.3872192E+01 (-0.1402446E+00)
number of electron 674.0000009 magnetization 27.2409246
augmentation part 200.1828016 magnetization 17.8219910
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.203812 electrons x Angstroem
Tr[quadrupol] -14396.772111
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001215 eV
added-field ion interaction 10.230910 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47700E+00 rms(broyden)= 0.47698E+00
rms(prec ) = 0.50327E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9257
5.0234 2.3065 1.5745 1.5745 0.7739 0.7739 0.7219 0.5954 0.5954 0.4901
0.4468 0.4468 0.1186 0.2854 0.2913 0.2426 0.1962 0.2046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.88199796
Ewald energy TEWEN = 353262.83979646
-Hartree energ DENC = -403344.92104996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.52651977
PAW double counting = 61355.47646331 -59731.92255574
entropy T*S EENTRO = -0.01276151
eigenvalues EBANDS = -2375.58708673
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.76804312 eV
energy without entropy = -403.75528161 energy(sigma->0) = -403.76378929
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13008
total energy-change (2. order) :-0.3798251E+01 (-0.1306417E+00)
number of electron 674.0000009 magnetization 24.6256511
augmentation part 200.0265111 magnetization 17.3207031
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.028294 electrons x Angstroem
Tr[quadrupol] -14398.724423
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000023 eV
added-field ion interaction 1.167036 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49111E+00 rms(broyden)= 0.49109E+00
rms(prec ) = 0.51111E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9292
5.6183 2.3377 1.6188 1.6188 0.7825 0.7825 0.6140 0.6140 0.6315 0.5590
0.4401 0.4401 0.1186 0.2949 0.2949 0.2438 0.2438 0.1960 0.2053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.81931570
Ewald energy TEWEN = 353262.83979646
-Hartree energ DENC = -403377.76966833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.48306691
PAW double counting = 61278.09772895 -59654.11648685
entropy T*S EENTRO = -0.02586438
eigenvalues EBANDS = -2334.84481560
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.56629383 eV
energy without entropy = -407.54042944 energy(sigma->0) = -407.55767236
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11518
total energy-change (2. order) :-0.1472980E+01 (-0.3007592E-01)
number of electron 674.0000009 magnetization 23.6993035
augmentation part 199.9880055 magnetization 17.6194145
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.085849 electrons x Angstroem
Tr[quadrupol] -14399.872728
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000216 eV
added-field ion interaction -3.284869 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49226E+00 rms(broyden)= 0.49225E+00
rms(prec ) = 0.50910E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8873
5.6537 2.3471 1.6248 1.6248 0.7834 0.7834 0.6165 0.6165 0.6274 0.5476
0.4387 0.4387 0.1186 0.2914 0.2914 0.2441 0.2441 0.1959 0.2056 0.0519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.36721900
Ewald energy TEWEN = 353262.83979646
-Hartree energ DENC = -403392.59385939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.24211337
PAW double counting = 61236.76499197 -59612.64930649
entropy T*S EENTRO = -0.03071946
eigenvalues EBANDS = -2315.93014271
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.03927394 eV
energy without entropy = -409.00855448 energy(sigma->0) = -409.02903412
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10515
total energy-change (2. order) :-0.3911736E+00 (-0.4555637E-02)
number of electron 674.0000009 magnetization 24.0987552
augmentation part 199.9760115 magnetization 18.4831576
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.135115 electrons x Angstroem
Tr[quadrupol] -14400.389873
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000534 eV
added-field ion interaction -4.766804 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48870E+00 rms(broyden)= 0.48870E+00
rms(prec ) = 0.50317E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8718
5.5605 2.3184 1.5995 1.5995 0.7821 0.7821 0.4664 0.6188 0.6188 0.6214
0.5629 0.4632 0.4632 0.1186 0.3345 0.3016 0.2781 0.2434 0.1960 0.2053
0.1730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.88496544
Ewald energy TEWEN = 353262.83979646
-Hartree energ DENC = -403398.84848672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.91718097
PAW double counting = 61218.97772854 -59594.76823443
entropy T*S EENTRO = -0.03124829
eigenvalues EBANDS = -2308.35278287
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.43044758 eV
energy without entropy = -409.39919930 energy(sigma->0) = -409.42003149
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10267
total energy-change (2. order) : 0.1392480E+00 (-0.7378076E-03)
number of electron 674.0000009 magnetization 26.1818400
augmentation part 199.9836013 magnetization 20.3465011
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.116603 electrons x Angstroem
Tr[quadrupol] -14400.174895
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000398 eV
added-field ion interaction -4.113720 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48584E+00 rms(broyden)= 0.48584E+00
rms(prec ) = 0.50148E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8892
5.4339 2.3028 1.4447 1.5593 1.5593 0.7858 0.7858 0.6627 0.6627 0.6681
0.5249 0.5249 0.4220 0.4220 0.1186 0.3246 0.2804 0.2613 0.2436 0.1963
0.2046 0.1738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.53818624
Ewald energy TEWEN = 353262.83979646
-Hartree energ DENC = -403396.00866837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.03458656
PAW double counting = 61225.86130530 -59601.70022979
entropy T*S EENTRO = -0.03122720
eigenvalues EBANDS = -2311.77558206
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.29119955 eV
energy without entropy = -409.25997235 energy(sigma->0) = -409.28079048
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11853
total energy-change (2. order) : 0.5206578E+00 (-0.6288425E-02)
number of electron 674.0000009 magnetization 30.2872959
augmentation part 200.0375053 magnetization 23.1641852
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.041320 electrons x Angstroem
Tr[quadrupol] -14399.217546
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000050 eV
added-field ion interaction -1.457745 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44212E+00 rms(broyden)= 0.44212E+00
rms(prec ) = 0.45386E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0263
5.9903 3.9670 2.1906 1.4940 1.4940 0.9637 0.9637 0.7695 0.7695 0.5726
0.5726 0.6020 0.6020 0.4401 0.4401 0.1186 0.3075 0.2834 0.2497 0.2428
0.1962 0.2048 0.1706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.19450847
Ewald energy TEWEN = 353262.83979646
-Hartree energ DENC = -403381.34827960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.49978327
PAW double counting = 61242.91447122 -59618.88401527
entropy T*S EENTRO = -0.02623684
eigenvalues EBANDS = -2328.91120274
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.77054172 eV
energy without entropy = -408.74430488 energy(sigma->0) = -408.76179611
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14744
total energy-change (2. order) :-0.4683302E+00 (-0.2232201E-01)
number of electron 674.0000009 magnetization 34.0562622
augmentation part 200.0863819 magnetization 24.8399461
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.024012 electrons x Angstroem
Tr[quadrupol] -14398.136267
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000017 eV
added-field ion interaction 0.847152 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51218E+00 rms(broyden)= 0.51217E+00
rms(prec ) = 0.52133E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0808
6.0310 5.7772 2.2489 1.4606 1.4606 1.0569 1.0569 0.7613 0.7613 0.5836
0.5836 0.5796 0.5796 0.4568 0.4568 0.1186 0.3291 0.2941 0.2775 0.2539
0.2399 0.1962 0.2048 0.1705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.49943843
Ewald energy TEWEN = 353262.83979646
-Hartree energ DENC = -403364.15326141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.37541225
PAW double counting = 61289.09664200 -59665.57311007
entropy T*S EENTRO = -0.00934587
eigenvalues EBANDS = -2348.26507707
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.23887197 eV
energy without entropy = -409.22952610 energy(sigma->0) = -409.23575668
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14089
total energy-change (2. order) : 0.1671638E+00 (-0.1273924E-01)
number of electron 674.0000009 magnetization 31.7813580
augmentation part 200.0954904 magnetization 21.6498257
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.089814 electrons x Angstroem
Tr[quadrupol] -14396.991833
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000236 eV
added-field ion interaction 3.168620 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67007E+00 rms(broyden)= 0.67006E+00
rms(prec ) = 0.67458E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0121
6.3642 4.5325 2.2190 1.4743 1.4743 1.0555 1.0555 0.7647 0.7647 0.5807
0.5807 0.5774 0.5774 0.4613 0.4613 0.2510 0.1186 0.3447 0.2992 0.2811
0.2516 0.2408 0.1962 0.2048 0.1705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.82068743
Ewald energy TEWEN = 353262.83979646
-Hartree energ DENC = -403347.28240239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.92634400
PAW double counting = 61303.59789785 -59680.06011202
entropy T*S EENTRO = -0.00341382
eigenvalues EBANDS = -2367.86113899
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.07170816 eV
energy without entropy = -409.06829434 energy(sigma->0) = -409.07057022
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10957
total energy-change (2. order) :-0.6632172E+00 (-0.2761233E-02)
number of electron 674.0000009 magnetization 22.4124156
augmentation part 200.0848512 magnetization 12.7266444
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.018597 electrons x Angstroem
Tr[quadrupol] -14397.954066
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000010 eV
added-field ion interaction 0.656094 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59305E+00 rms(broyden)= 0.59305E+00
rms(prec ) = 0.60099E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0296
8.4431 2.1999 1.7718 1.7718 1.5861 1.5861 1.0795 1.0795 0.7655 0.7655
0.5914 0.5914 0.6205 0.5415 0.5415 0.4158 0.4158 0.1186 0.3045 0.2821
0.2548 0.2411 0.1962 0.2048 0.2291 0.1705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.30838748
Ewald energy TEWEN = 353262.83979646
-Hartree energ DENC = -403360.39293149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.13932575
PAW double counting = 61288.51641352 -59664.96619366
entropy T*S EENTRO = -0.00862646
eigenvalues EBANDS = -2352.12173032
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.73492541 eV
energy without entropy = -409.72629895 energy(sigma->0) = -409.73204992
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16040
total energy-change (2. order) :-0.1278042E+01 (-0.6604650E-01)
number of electron 674.0000009 magnetization 17.9761466
augmentation part 199.9428600 magnetization 11.4720041
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.348057 electrons x Angstroem
Tr[quadrupol] -14402.555470
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003544 eV
added-field ion interaction -7.086981 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51949E+00 rms(broyden)= 0.51940E+00
rms(prec ) = 0.53275E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0937
10.1401 1.9622 1.9622 2.2185 1.6931 1.6931 1.1239 1.1239 0.7661 0.7661
0.6036 0.6036 0.6070 0.5642 0.5642 0.4207 0.4207 0.1186 0.3380 0.3012
0.2827 0.2485 0.2414 0.2048 0.1705 0.1961 0.1947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.56177887
Ewald energy TEWEN = 353262.83979646
-Hartree energ DENC = -403418.30829793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.67975236
PAW double counting = 61204.70715838 -59581.00327340
entropy T*S EENTRO = -0.02922789
eigenvalues EBANDS = -2286.41128749
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.01296732 eV
energy without entropy = -410.98373943 energy(sigma->0) = -411.00322469
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14399
total energy-change (2. order) :-0.5525000E+00 (-0.1988841E-01)
number of electron 674.0000009 magnetization 10.1797235
augmentation part 200.0087200 magnetization 5.7708776
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.468595 electrons x Angstroem
Tr[quadrupol] -14404.806168
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006424 eV
added-field ion interaction 0.245469 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51563E+00 rms(broyden)= 0.51559E+00
rms(prec ) = 0.51995E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2503
14.6785 1.8528 1.8528 2.0257 1.9816 1.9816 1.1897 1.1897 0.7696 0.7696
0.6998 0.6998 0.5631 0.5631 0.5083 0.5083 0.4754 0.4151 0.1186 0.3213
0.3029 0.2818 0.2509 0.2416 0.2048 0.1962 0.1705 0.1944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.89134856
Ewald energy TEWEN = 353262.83979646
-Hartree energ DENC = -403429.04089184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.10473191
PAW double counting = 61171.49513371 -59547.81514767
entropy T*S EENTRO = -0.02963036
eigenvalues EBANDS = -2282.96144139
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.56546731 eV
energy without entropy = -411.53583695 energy(sigma->0) = -411.55559052
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15019
total energy-change (2. order) :-0.7049500E+00 (-0.2863821E-01)
number of electron 674.0000009 magnetization 5.5926276
augmentation part 199.9653031 magnetization 4.1173351
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.671267 electrons x Angstroem
Tr[quadrupol] -14406.914587
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013182 eV
added-field ion interaction -29.690477 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46927E+00 rms(broyden)= 0.46926E+00
rms(prec ) = 0.47525E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2837
16.5935 2.1067 2.1067 1.9700 1.7321 1.7321 1.2096 1.2096 0.7720 0.7720
0.7377 0.7377 0.5617 0.5617 0.5116 0.5116 0.4742 0.4172 0.1186 0.3234
0.3038 0.2813 0.2549 0.2411 0.2265 0.2048 0.1962 0.1706 0.1891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.94864469
Ewald energy TEWEN = 353262.83979646
-Hartree energ DENC = -403456.96438829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.34974269
PAW double counting = 61154.66160602 -59531.35934674
entropy T*S EENTRO = 0.00982474
eigenvalues EBANDS = -2224.70693014
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.27041727 eV
energy without entropy = -412.28024200 energy(sigma->0) = -412.27369218
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12736
total energy-change (2. order) :-0.7979403E+00 (-0.7155254E-02)
number of electron 674.0000009 magnetization 5.1442379
augmentation part 199.9746719 magnetization 4.1788899
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.742507 electrons x Angstroem
Tr[quadrupol] -14407.979813
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016129 eV
added-field ion interaction -46.133657 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29472E+00 rms(broyden)= 0.29472E+00
rms(prec ) = 0.31316E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2449
16.6329 2.1199 2.1199 1.9535 1.7260 1.7260 1.2097 1.2097 0.7722 0.7722
0.7388 0.7388 0.5590 0.5590 0.5050 0.5050 0.4805 0.4127 0.1186 0.3200
0.3031 0.2810 0.2542 0.2412 0.2047 0.1961 0.1998 0.1703 0.1586 0.1586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1307.50251755
Ewald energy TEWEN = 353262.83979646
-Hartree energ DENC = -403472.58616549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.51395294
PAW double counting = 61142.82595292 -59519.71099817
entropy T*S EENTRO = 0.01571142
eigenvalues EBANDS = -2192.41975851
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.06835756 eV
energy without entropy = -413.08406898 energy(sigma->0) = -413.07359470
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10326
total energy-change (2. order) :-0.2343261E+00 (-0.4550751E-03)
number of electron 674.0000009 magnetization 5.2656617
augmentation part 199.9889197 magnetization 4.3724281
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.726662 electrons x Angstroem
Tr[quadrupol] -14407.638796
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015448 eV
added-field ion interaction -51.653423 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27060E+00 rms(broyden)= 0.27060E+00
rms(prec ) = 0.29260E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2301
16.4688 2.1207 2.1207 1.7884 1.7884 1.8644 1.2094 1.2094 0.7713 0.7713
0.7138 0.7138 0.5652 0.5652 0.5606 0.5606 0.5106 0.4701 0.4701 0.3990
0.1186 0.3235 0.3032 0.2817 0.2516 0.2413 0.1962 0.2048 0.2116 0.1705
0.1887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1301.98343284
Ewald energy TEWEN = 353262.83979646
-Hartree energ DENC = -403470.17916683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.25557309
PAW double counting = 61148.31354909 -59525.29263650
entropy T*S EENTRO = 0.01266153
eigenvalues EBANDS = -2189.18652665
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.30268366 eV
energy without entropy = -413.31534519 energy(sigma->0) = -413.30690417
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10394
total energy-change (2. order) :-0.8403659E-01 (-0.3482096E-03)
number of electron 674.0000009 magnetization 4.5809840
augmentation part 200.0001689 magnetization 3.6979018
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.712065 electrons x Angstroem
Tr[quadrupol] -14407.236457
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014833 eV
added-field ion interaction -52.740313 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25165E+00 rms(broyden)= 0.25165E+00
rms(prec ) = 0.26748E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3051
18.7020 2.2270 2.2270 1.6728 1.6728 1.5902 1.3896 1.3896 1.1106 1.1106
0.7665 0.7665 0.6592 0.6592 0.5662 0.5662 0.6041 0.4716 0.4716 0.3969
0.1186 0.3405 0.3065 0.2818 0.2672 0.2493 0.2417 0.2048 0.1962 0.1929
0.1705 0.1729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1300.89715739
Ewald energy TEWEN = 353262.83979646
-Hartree energ DENC = -403462.61510227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.12623060
PAW double counting = 61163.10604306 -59540.25176999
entropy T*S EENTRO = 0.01215273
eigenvalues EBANDS = -2195.45186156
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.38672026 eV
energy without entropy = -413.39887299 energy(sigma->0) = -413.39077117
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13625
total energy-change (2. order) :-0.3422819E+00 (-0.2685790E-02)
number of electron 674.0000009 magnetization 3.1295663
augmentation part 200.0249823 magnetization 2.4021701
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.721200 electrons x Angstroem
Tr[quadrupol] -14406.758332
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015216 eV
added-field ion interaction -53.416953 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20690E+00 rms(broyden)= 0.20690E+00
rms(prec ) = 0.22020E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3630
20.9143 2.3239 2.3239 1.7652 1.7652 1.5433 1.5433 1.5365 1.0590 1.0590
0.7682 0.7682 0.6732 0.6732 0.5707 0.5707 0.5807 0.5086 0.5086 0.4079
0.4079 0.1186 0.3353 0.3032 0.2822 0.2508 0.2413 0.2450 0.2048 0.1962
0.1915 0.1705 0.1698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1300.22013380
Ewald energy TEWEN = 353262.83979646
-Hartree energ DENC = -403442.42738955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.60603390
PAW double counting = 61191.23237349 -59568.80717354
entropy T*S EENTRO = 0.00855569
eigenvalues EBANDS = -2214.35196573
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.72900217 eV
energy without entropy = -413.73755786 energy(sigma->0) = -413.73185407
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12361
total energy-change (2. order) :-0.6934952E-01 (-0.1345300E-02)
number of electron 674.0000009 magnetization 2.5167595
augmentation part 200.0509348 magnetization 2.0474882
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.713527 electrons x Angstroem
Tr[quadrupol] -14406.812197
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014894 eV
added-field ion interaction -52.848629 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18007E+00 rms(broyden)= 0.18007E+00
rms(prec ) = 0.20752E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3754
21.7819 2.5388 2.5388 1.8589 1.8589 1.5259 1.5259 1.4667 1.0529 1.0529
0.7706 0.7706 0.6914 0.6914 0.5815 0.5815 0.5625 0.5625 0.5201 0.4289
0.4289 0.1186 0.3337 0.2995 0.2840 0.2697 0.2531 0.2408 0.2408 0.2048
0.1962 0.1913 0.1705 0.1695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1300.78878031
Ewald energy TEWEN = 353262.83979646
-Hartree energ DENC = -403432.27387424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.43401517
PAW double counting = 61187.48248964 -59565.16116212
entropy T*S EENTRO = 0.00267978
eigenvalues EBANDS = -2224.86171003
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.79835170 eV
energy without entropy = -413.80103148 energy(sigma->0) = -413.79924496
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11388
total energy-change (2. order) :-0.1116366E+00 (-0.7028871E-03)
number of electron 674.0000009 magnetization 2.1753692
augmentation part 200.0707617 magnetization 1.8522233
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.679059 electrons x Angstroem
Tr[quadrupol] -14406.477979
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013490 eV
added-field ion interaction -48.269665 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14984E+00 rms(broyden)= 0.14984E+00
rms(prec ) = 0.17686E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3676
22.1685 2.7488 2.7488 1.7956 1.7956 1.5280 1.5280 1.4908 1.0572 1.0572
0.7726 0.7726 0.7013 0.7013 0.5953 0.5953 0.5778 0.5778 0.5409 0.4312
0.4312 0.1186 0.3363 0.3363 0.3093 0.2818 0.2558 0.2471 0.2421 0.2048
0.1962 0.1925 0.1897 0.1705 0.1696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1305.36914822
Ewald energy TEWEN = 353262.83979646
-Hartree energ DENC = -403415.59840108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.21373965
PAW double counting = 61196.77230548 -59574.62518435
entropy T*S EENTRO = 0.00087903
eigenvalues EBANDS = -2245.83290503
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.90998831 eV
energy without entropy = -413.91086734 energy(sigma->0) = -413.91028132
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11032
total energy-change (2. order) :-0.1128436E+00 (-0.5497307E-03)
number of electron 674.0000009 magnetization 1.7525590
augmentation part 200.0788984 magnetization 1.5082692
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.647473 electrons x Angstroem
Tr[quadrupol] -14406.061852
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012264 eV
added-field ion interaction -44.092579 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11787E+00 rms(broyden)= 0.11787E+00
rms(prec ) = 0.13783E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3760
22.7449 2.9201 2.9201 1.5375 1.5375 1.7512 1.6500 1.6500 1.0959 1.0959
0.7729 0.7729 0.7551 0.7551 0.6497 0.6497 0.6281 0.5729 0.5729 0.4546
0.4546 0.1186 0.3707 0.3707 0.3067 0.3067 0.2823 0.2498 0.2411 0.2456
0.2048 0.1962 0.1915 0.1706 0.1722 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1309.54746031
Ewald energy TEWEN = 353262.83979646
-Hartree energ DENC = -403399.84271477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00452954
PAW double counting = 61205.49867083 -59583.47963018
entropy T*S EENTRO = -0.00070908
eigenvalues EBANDS = -2265.54086833
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.02283190 eV
energy without entropy = -414.02212283 energy(sigma->0) = -414.02259554
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11512
total energy-change (2. order) :-0.1704867E+00 (-0.6837092E-03)
number of electron 674.0000009 magnetization 1.4022778
augmentation part 200.0908360 magnetization 1.2400320
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.602120 electrons x Angstroem
Tr[quadrupol] -14405.346691
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010606 eV
added-field ion interaction -39.207576 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10060E+00 rms(broyden)= 0.10060E+00
rms(prec ) = 0.11866E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3807
23.1195 3.0815 3.0815 1.9200 1.5503 1.5503 1.5372 1.5372 1.1383 1.1383
0.9086 0.9086 0.7679 0.7679 0.6839 0.6839 0.5744 0.5744 0.5589 0.4915
0.4915 0.4320 0.4142 0.1186 0.3383 0.2986 0.2986 0.2825 0.2498 0.2415
0.2450 0.2048 0.1962 0.1915 0.1705 0.1701 0.1665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1314.43412125
Ewald energy TEWEN = 353262.83979646
-Hartree energ DENC = -403377.55360040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.72002550
PAW double counting = 61202.81739529 -59580.82629546
entropy T*S EENTRO = -0.00139267
eigenvalues EBANDS = -2292.57400189
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.19331861 eV
energy without entropy = -414.19192594 energy(sigma->0) = -414.19285439
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11558
total energy-change (2. order) :-0.1116257E+00 (-0.6373423E-03)
number of electron 674.0000009 magnetization 1.0053188
augmentation part 200.1054404 magnetization 0.8967904
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.549220 electrons x Angstroem
Tr[quadrupol] -14404.449822
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008825 eV
added-field ion interaction -34.124261 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71992E-01 rms(broyden)= 0.71990E-01
rms(prec ) = 0.80904E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3822
23.4054 3.1993 3.1993 2.1026 1.5593 1.5593 1.5638 1.5638 1.2730 0.9884
0.9884 1.0017 0.7685 0.7685 0.6920 0.6920 0.5790 0.5790 0.5892 0.5892
0.4716 0.4396 0.4396 0.1186 0.3414 0.3414 0.3068 0.2836 0.2836 0.2492
0.2451 0.2411 0.2048 0.1962 0.1915 0.1704 0.1704 0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.51921838
Ewald energy TEWEN = 353262.83979646
-Hartree energ DENC = -403352.91648820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.49422930
PAW double counting = 61203.65409161 -59581.72650931
entropy T*S EENTRO = -0.00201518
eigenvalues EBANDS = -2322.11790069
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.30494433 eV
energy without entropy = -414.30292915 energy(sigma->0) = -414.30427260
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11646
total energy-change (2. order) :-0.1207945E+00 (-0.5935273E-03)
number of electron 674.0000009 magnetization 0.6901448
augmentation part 200.1238132 magnetization 0.6402719
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.486305 electrons x Angstroem
Tr[quadrupol] -14403.394243
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006919 eV
added-field ion interaction -28.764310 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50636E-01 rms(broyden)= 0.50634E-01
rms(prec ) = 0.54866E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3882
23.6094 3.4024 3.4024 2.2351 1.5649 1.5649 1.6239 1.6239 1.1234 1.1234
1.0664 1.0664 0.7697 0.7697 0.7009 0.7009 0.6397 0.6397 0.5848 0.5848
0.5985 0.4447 0.4447 0.1186 0.3643 0.3643 0.3053 0.3053 0.2819 0.2784
0.2496 0.2413 0.2450 0.2048 0.1962 0.1915 0.1704 0.1704 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.88107525
Ewald energy TEWEN = 353262.83979646
-Hartree energ DENC = -403325.60038412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.26698148
PAW double counting = 61204.43166132 -59582.55660047
entropy T*S EENTRO = -0.00209867
eigenvalues EBANDS = -2354.63680339
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.42573883 eV
energy without entropy = -414.42364016 energy(sigma->0) = -414.42503927
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11793
total energy-change (2. order) :-0.1120327E+00 (-0.6090649E-03)
number of electron 674.0000009 magnetization 0.6348320
augmentation part 200.1410141 magnetization 0.6223892
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.415227 electrons x Angstroem
Tr[quadrupol] -14402.234610
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005044 eV
added-field ion interaction -22.082363 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38405E-01 rms(broyden)= 0.38403E-01
rms(prec ) = 0.42035E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4040
23.6053 3.8687 3.8687 2.2573 1.5659 1.5659 1.5890 1.5890 1.4629 1.4629
0.9688 0.9688 0.7698 0.7698 0.6933 0.6933 0.7296 0.7296 0.6745 0.5807
0.5807 0.4606 0.4606 0.4342 0.1186 0.3559 0.3559 0.3021 0.3021 0.2824
0.2593 0.2493 0.2412 0.2451 0.2048 0.1962 0.1915 0.1704 0.1704 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.56489686
Ewald energy TEWEN = 353262.83979646
-Hartree energ DENC = -403296.75901015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.06505190
PAW double counting = 61205.55773816 -59583.70758184
entropy T*S EENTRO = -0.00199861
eigenvalues EBANDS = -2390.04729758
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.53777148 eV
energy without entropy = -414.53577287 energy(sigma->0) = -414.53710528
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12664
total energy-change (2. order) :-0.9026400E-01 (-0.1136108E-02)
number of electron 674.0000009 magnetization 0.5153846
augmentation part 200.1583016 magnetization 0.4755635
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.303284 electrons x Angstroem
Tr[quadrupol] -14400.540931
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002691 eV
added-field ion interaction -10.699761 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38598E-01 rms(broyden)= 0.38595E-01
rms(prec ) = 0.40905E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4283
23.5768 5.8660 2.6632 2.6632 2.0293 1.5655 1.5655 1.6719 1.5401 1.5401
1.0017 1.0017 0.7696 0.7696 0.7894 0.6957 0.6957 0.6744 0.6744 0.5809
0.5809 0.5898 0.4485 0.4485 0.1186 0.3799 0.3656 0.3286 0.3018 0.2948
0.2829 0.2500 0.2500 0.2412 0.2449 0.2048 0.1962 0.1915 0.1704 0.1704
0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.94985162
Ewald energy TEWEN = 353262.83979646
-Hartree energ DENC = -403255.88964002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.85914844
PAW double counting = 61217.57525507 -59595.81671716
entropy T*S EENTRO = -0.00213322
eigenvalues EBANDS = -2442.09422999
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.62803548 eV
energy without entropy = -414.62590227 energy(sigma->0) = -414.62732441
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11859
total energy-change (2. order) :-0.7691935E-01 (-0.6502085E-03)
number of electron 674.0000009 magnetization 0.2018314
augmentation part 200.1657026 magnetization 0.1469402
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.259391 electrons x Angstroem
Tr[quadrupol] -14398.719187
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001968 eV
added-field ion interaction -18.438362 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55765E-01 rms(broyden)= 0.55763E-01
rms(prec ) = 0.67047E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4572
23.7189 7.2870 2.9544 2.9544 1.5652 1.5652 1.8814 1.7666 1.5588 1.5588
1.0410 1.0410 0.7698 0.7698 0.8009 0.7072 0.7072 0.6856 0.6856 0.5813
0.5813 0.5938 0.4609 0.4609 0.1186 0.3930 0.3930 0.3391 0.3001 0.3001
0.2977 0.2822 0.2506 0.2411 0.2454 0.2454 0.2048 0.1962 0.1915 0.1704
0.1704 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.21197322
Ewald energy TEWEN = 353262.83979646
-Hartree energ DENC = -403230.78557800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.72568086
PAW double counting = 61225.40194436 -59603.70581316
entropy T*S EENTRO = -0.00241278
eigenvalues EBANDS = -2459.34117911
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.70495484 eV
energy without entropy = -414.70254205 energy(sigma->0) = -414.70415058
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11143
total energy-change (2. order) :-0.5346529E-01 (-0.3053581E-03)
number of electron 674.0000009 magnetization -0.0075096
augmentation part 200.1662022 magnetization -0.0259510
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.260779 electrons x Angstroem
Tr[quadrupol] -14398.204224
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001990 eV
added-field ion interaction -22.427352 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37630E-01 rms(broyden)= 0.37629E-01
rms(prec ) = 0.44203E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4914
23.7899 9.1060 3.0413 3.0413 2.0348 1.5653 1.5653 1.5985 1.5985 1.3019
1.3019 1.0368 1.0368 0.7699 0.7699 0.7314 0.7314 0.6984 0.6984 0.5794
0.5794 0.6368 0.4778 0.4778 0.4470 0.4470 0.1186 0.3484 0.3484 0.3067
0.3067 0.2822 0.2762 0.2497 0.2412 0.2444 0.2444 0.2048 0.1962 0.1915
0.1704 0.1704 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.22296185
Ewald energy TEWEN = 353262.83979646
-Hartree energ DENC = -403225.61855783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.68076267
PAW double counting = 61222.61381361 -59600.88953689
entropy T*S EENTRO = -0.00210580
eigenvalues EBANDS = -2460.55618750
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.75842012 eV
energy without entropy = -414.75631432 energy(sigma->0) = -414.75771819
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11425
total energy-change (2. order) :-0.6443717E-01 (-0.3412612E-03)
number of electron 674.0000009 magnetization -0.1163907
augmentation part 200.1663781 magnetization -0.0928221
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.261997 electrons x Angstroem
Tr[quadrupol] -14397.928193
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002008 eV
added-field ion interaction -24.095439 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29361E-01 rms(broyden)= 0.29361E-01
rms(prec ) = 0.32277E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4900
23.9380 9.5804 3.0554 3.0554 2.0849 1.5653 1.5653 1.5905 1.5905 1.4580
1.4580 1.0355 1.0355 0.7699 0.7699 0.7225 0.7225 0.7014 0.7014 0.5781
0.5781 0.5832 0.5389 0.5389 0.4428 0.4428 0.1186 0.3838 0.3730 0.3392
0.3029 0.3029 0.2827 0.2738 0.2499 0.2412 0.2438 0.2438 0.2048 0.1962
0.1915 0.1704 0.1704 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.55485653
Ewald energy TEWEN = 353262.83979646
-Hartree energ DENC = -403222.84602072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.62197203
PAW double counting = 61225.00688519 -59603.31567341
entropy T*S EENTRO = -0.00203104
eigenvalues EBANDS = -2461.63327565
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.82285729 eV
energy without entropy = -414.82082624 energy(sigma->0) = -414.82218027
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10895
total energy-change (2. order) :-0.2409341E-01 (-0.1145780E-03)
number of electron 674.0000009 magnetization -0.2401800
augmentation part 200.1636120 magnetization -0.1895370
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.272620 electrons x Angstroem
Tr[quadrupol] -14397.903663
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002174 eV
added-field ion interaction -25.885819 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26251E-01 rms(broyden)= 0.26250E-01
rms(prec ) = 0.28719E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4816
24.4275 7.4739 2.8632 1.4596 1.4596 2.0035 2.0035 1.6892 1.6892 1.2779
0.9477 0.9477 0.8918 0.7071 0.7071 0.7134 0.7134 0.7026 0.7026 0.5511
0.4419 0.4419 0.3723 0.1440 0.3529 0.3408 0.3180 0.3048 0.1662 0.1682
0.1707 0.1928 0.1965 0.2049 0.2721 0.2618 0.2540 0.2465 0.2433 0.2405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.76431016
Ewald energy TEWEN = 353262.83979646
-Hartree energ DENC = -403224.70914053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.61011930
PAW double counting = 61225.70915247 -59604.02479289
entropy T*S EENTRO = -0.00197818
eigenvalues EBANDS = -2457.98505080
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.84695070 eV
energy without entropy = -414.84497252 energy(sigma->0) = -414.84629131
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12854
total energy-change (2. order) : 0.1711289E-01 (-0.4135490E-03)
number of electron 674.0000009 magnetization -0.1049663
augmentation part 200.1496460 magnetization -0.0258980
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 -0.325500 electrons x Angstroem
Tr[quadrupol] -14398.347017
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003100 eV
added-field ion interaction -33.820381 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20388E-01 rms(broyden)= 0.20385E-01
rms(prec ) = 0.21584E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4969
24.2155 8.6008 2.8165 2.3083 1.4686 1.4686 1.7983 1.7983 1.7025 1.7025
0.9755 0.9755 0.9605 0.7035 0.7035 0.7569 0.7569 0.6845 0.6845 0.5492
0.5091 0.4173 0.4173 0.3630 0.3579 0.1446 0.3197 0.3107 0.1662 0.1681
0.1707 0.1928 0.1965 0.2049 0.2896 0.2667 0.2592 0.2558 0.2473 0.2405
0.2428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.82882284
Ewald energy TEWEN = 353262.83979646
-Hartree energ DENC = -403243.05628687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.70481683
PAW double counting = 61217.28690043 -59595.49619761
entropy T*S EENTRO = -0.00169182
eigenvalues EBANDS = -2431.88663138
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.82983781 eV
energy without entropy = -414.82814599 energy(sigma->0) = -414.82927387
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11428
total energy-change (2. order) :-0.4182991E-01 (-0.1295034E-03)
number of electron 674.0000009 magnetization 0.0043553
augmentation part 200.1435432 magnetization 0.0519842
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 -0.328907 electrons x Angstroem
Tr[quadrupol] -14398.223361
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003165 eV
added-field ion interaction -34.174410 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10289E-01 rms(broyden)= 0.10288E-01
rms(prec ) = 0.11004E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5105
24.1221 9.6779 2.8995 2.6937 1.4745 1.4745 1.8864 1.8864 1.6786 1.6786
1.0021 1.0021 0.8853 0.8853 0.7018 0.7018 0.6769 0.6769 0.6489 0.6489
0.5243 0.4366 0.4366 0.3851 0.1416 0.3590 0.3467 0.3171 0.3083 0.1662
0.1685 0.1707 0.1929 0.1965 0.2049 0.2753 0.2643 0.2643 0.2521 0.2454
0.2428 0.2407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.47472829
Ewald energy TEWEN = 353262.83979646
-Hartree energ DENC = -403243.07843468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.67584721
PAW double counting = 61218.27453093 -59596.46411561
entropy T*S EENTRO = -0.00187916
eigenvalues EBANDS = -2431.54277448
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.87166772 eV
energy without entropy = -414.86978856 energy(sigma->0) = -414.87104134
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11385
total energy-change (2. order) :-0.3543734E-01 (-0.8908917E-04)
number of electron 674.0000009 magnetization 0.0040135
augmentation part 200.1406190 magnetization 0.0206610
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.329369 electrons x Angstroem
Tr[quadrupol] -14398.285636
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003174 eV
added-field ion interaction -31.274274 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69139E-02 rms(broyden)= 0.69133E-02
rms(prec ) = 0.79049E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5066
24.1652 10.2884 3.0522 2.5899 1.4752 1.4752 1.8643 1.8643 1.6749 1.6749
1.0192 1.0192 0.9036 0.9036 0.7059 0.7059 0.6988 0.6988 0.6922 0.6922
0.5417 0.5417 0.4160 0.4160 0.1413 0.3678 0.3467 0.3467 0.3169 0.3068
0.1662 0.1680 0.1707 0.1944 0.1967 0.2049 0.2760 0.2610 0.2610 0.2521
0.2452 0.2403 0.2417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.37485605
Ewald energy TEWEN = 353262.83979646
-Hartree energ DENC = -403243.03908436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.64860776
PAW double counting = 61218.28791988 -59596.46360246
entropy T*S EENTRO = -0.00197367
eigenvalues EBANDS = -2434.50425804
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.90710507 eV
energy without entropy = -414.90513140 energy(sigma->0) = -414.90644718
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9964
total energy-change (2. order) :-0.2112158E-01 (-0.2261419E-04)
number of electron 674.0000009 magnetization -0.0014465
augmentation part 200.1410637 magnetization 0.0087843
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.331552 electrons x Angstroem
Tr[quadrupol] -14398.415002
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003216 eV
added-field ion interaction -28.513897 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50770E-02 rms(broyden)= 0.50767E-02
rms(prec ) = 0.60515E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5126
24.0836 11.1910 3.1259 2.4673 1.4720 1.4720 1.9536 1.7230 1.7230 1.3716
1.3716 0.9947 0.9947 0.9684 0.8762 0.8762 0.7070 0.7070 0.6695 0.6695
0.5906 0.5906 0.4349 0.4248 0.4248 0.3722 0.1404 0.3499 0.3203 0.3144
0.3052 0.1662 0.1679 0.1707 0.1944 0.1967 0.2049 0.2725 0.2612 0.2565
0.2444 0.2403 0.2411 0.2519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.13519102
Ewald energy TEWEN = 353262.83979646
-Hartree energ DENC = -403243.32252817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.63066377
PAW double counting = 61217.49399384 -59595.66629518
entropy T*S EENTRO = -0.00197361
eigenvalues EBANDS = -2436.98770808
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.92822665 eV
energy without entropy = -414.92625303 energy(sigma->0) = -414.92756878
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9770
total energy-change (2. order) :-0.2015782E-01 (-0.1690061E-04)
number of electron 674.0000009 magnetization 0.0128971
augmentation part 200.1410676 magnetization 0.0198719
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.337080 electrons x Angstroem
Tr[quadrupol] -14398.522804
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003324 eV
added-field ion interaction -26.977886 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58194E-02 rms(broyden)= 0.58192E-02
rms(prec ) = 0.80994E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2819
14.4371 9.8138 3.0842 2.3396 2.3396 1.4226 1.4226 1.5418 1.0023 1.0023
1.0633 1.0633 0.8152 0.8152 0.6207 0.6207 0.6639 0.6217 0.6217 0.5726
0.5172 0.1311 0.3870 0.3646 0.3527 0.1660 0.1702 0.1712 0.1936 0.2042
0.3247 0.3184 0.3084 0.2982 0.2286 0.2718 0.2422 0.2468 0.2468 0.2494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.67109367
Ewald energy TEWEN = 353262.83979646
-Hartree energ DENC = -403244.04817896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.61316300
PAW double counting = 61216.86535468 -59595.03711091
entropy T*S EENTRO = -0.00196368
eigenvalues EBANDS = -2437.80117204
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.94838446 eV
energy without entropy = -414.94642078 energy(sigma->0) = -414.94772990
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9906
total energy-change (2. order) :-0.9519714E-02 (-0.1274814E-04)
number of electron 674.0000009 magnetization 0.0125709
augmentation part 200.1415882 magnetization 0.0165256
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.343657 electrons x Angstroem
Tr[quadrupol] -14398.676373
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003455 eV
added-field ion interaction -25.453550 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37360E-02 rms(broyden)= 0.37357E-02
rms(prec ) = 0.50605E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2853
14.3028 10.0201 3.4387 2.3519 2.3519 1.4239 1.4239 1.7252 1.1692 1.1237
1.1237 0.8924 0.8924 0.7683 0.7683 0.6181 0.6181 0.6360 0.6360 0.5610
0.5610 0.4332 0.1333 0.3900 0.3648 0.1660 0.1702 0.1713 0.1936 0.2042
0.3402 0.3250 0.3152 0.3065 0.2937 0.2283 0.2715 0.2419 0.2471 0.2471
0.2483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.19529841
Ewald energy TEWEN = 353262.83979646
-Hartree energ DENC = -403245.50624094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.60708458
PAW double counting = 61216.31219221 -59594.48444973
entropy T*S EENTRO = -0.00192291
eigenvalues EBANDS = -2437.87029557
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.95790418 eV
energy without entropy = -414.95598126 energy(sigma->0) = -414.95726320
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8166
total energy-change (2. order) :-0.3212204E-02 (-0.3676285E-05)
number of electron 674.0000009 magnetization -0.0066122
augmentation part 200.1414533 magnetization -0.0039036
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.348920 electrons x Angstroem
Tr[quadrupol] -14398.732227
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003562 eV
added-field ion interaction -25.843395 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29592E-02 rms(broyden)= 0.29590E-02
rms(prec ) = 0.38635E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2861
14.2783 10.1729 3.7373 2.3449 2.3449 1.4377 1.4377 1.9387 1.3170 1.1105
1.1105 0.9134 0.9134 0.7887 0.7887 0.6222 0.6222 0.6531 0.6531 0.5639
0.5639 0.4733 0.1304 0.4090 0.3727 0.3604 0.1660 0.1702 0.1712 0.1936
0.2041 0.3264 0.3264 0.3161 0.3073 0.2933 0.2282 0.2714 0.2419 0.2471
0.2471 0.2483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.80534726
Ewald energy TEWEN = 353262.83979646
-Hartree energ DENC = -403246.83648065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.60628241
PAW double counting = 61215.64813950 -59593.81821677
entropy T*S EENTRO = -0.00192811
eigenvalues EBANDS = -2436.15468979
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.96111638 eV
energy without entropy = -414.95918827 energy(sigma->0) = -414.96047368
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7251
total energy-change (2. order) :-0.1659526E-02 (-0.2164005E-05)
number of electron 674.0000009 magnetization -0.0312023
augmentation part 200.1414999 magnetization -0.0257140
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.353866 electrons x Angstroem
Tr[quadrupol] -14398.737614
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003663 eV
added-field ion interaction -27.265500 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20630E-02 rms(broyden)= 0.20627E-02
rms(prec ) = 0.27074E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2940
14.5467 10.1250 4.0231 2.3180 2.3180 2.2008 1.4730 1.4730 1.4257 1.0707
1.0707 0.8903 0.8903 0.9127 0.9127 0.7708 0.6168 0.6168 0.6835 0.5819
0.5819 0.5233 0.4588 0.1234 0.3890 0.3626 0.3529 0.1661 0.1703 0.1711
0.1935 0.2041 0.3249 0.3168 0.3109 0.3036 0.2282 0.2865 0.2712 0.2419
0.2473 0.2473 0.2474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.38314037
Ewald energy TEWEN = 353262.83979646
-Hartree energ DENC = -403248.08808846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.60689061
PAW double counting = 61215.08695284 -59593.25618694
entropy T*S EENTRO = -0.00192830
eigenvalues EBANDS = -2433.48398580
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.96277590 eV
energy without entropy = -414.96084761 energy(sigma->0) = -414.96213314
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7066
total energy-change (2. order) :-0.1238296E-02 (-0.1697250E-05)
number of electron 674.0000009 magnetization -0.0349876
augmentation part 200.1417238 magnetization -0.0250446
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.358382 electrons x Angstroem
Tr[quadrupol] -14398.512453
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003757 eV
added-field ion interaction -32.959813 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24201E-02 rms(broyden)= 0.24199E-02
rms(prec ) = 0.29660E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2934
14.6408 10.2112 4.2421 2.3311 2.3311 2.3512 1.4803 1.4803 1.4566 1.1367
1.1367 0.9264 0.9264 0.9441 0.8713 0.8713 0.6118 0.6118 0.6550 0.5900
0.5900 0.5279 0.4548 0.1234 0.4164 0.3872 0.3617 0.1661 0.1703 0.1711
0.1935 0.2041 0.3337 0.3253 0.3156 0.3079 0.2981 0.2280 0.2745 0.2708
0.2419 0.2472 0.2472 0.2474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.68873325
Ewald energy TEWEN = 353262.83979646
-Hartree energ DENC = -403248.99392056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.60705033
PAW double counting = 61214.76647120 -59592.93627522
entropy T*S EENTRO = -0.00192257
eigenvalues EBANDS = -2426.88458041
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.96401420 eV
energy without entropy = -414.96209163 energy(sigma->0) = -414.96337335
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6727
total energy-change (2. order) :-0.7441500E-03 (-0.1091570E-05)
number of electron 674.0000009 magnetization -0.0226623
augmentation part 200.1418660 magnetization -0.0122813
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.361015 electrons x Angstroem
Tr[quadrupol] -14398.429875
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003813 eV
added-field ion interaction -35.356284 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20531E-02 rms(broyden)= 0.20528E-02
rms(prec ) = 0.23778E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2511
12.0652 9.6135 3.2937 2.5436 2.2178 1.5981 1.5981 1.7236 1.7236 1.1144
1.1144 0.8884 0.8884 0.7094 0.7094 0.6003 0.6003 0.5668 0.5582 0.5582
0.1101 0.4062 0.4062 0.1662 0.1705 0.1718 0.1927 0.3669 0.3431 0.3431
0.3261 0.3159 0.2941 0.2303 0.2720 0.2432 0.2432 0.2569 0.2517 0.2478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.29220720
Ewald energy TEWEN = 353262.83979646
-Hartree energ DENC = -403249.57559568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.60719915
PAW double counting = 61214.68832768 -59592.85855728
entropy T*S EENTRO = -0.00191967
eigenvalues EBANDS = -2423.90684953
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.96475835 eV
energy without entropy = -414.96283868 energy(sigma->0) = -414.96411846
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6509
total energy-change (2. order) :-0.3141789E-03 (-0.6374514E-06)
number of electron 674.0000009 magnetization -0.0150947
augmentation part 200.1419667 magnetization -0.0077263
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.362394 electrons x Angstroem
Tr[quadrupol] -14398.392106
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003842 eV
added-field ion interaction -36.572571 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12922E-02 rms(broyden)= 0.12918E-02
rms(prec ) = 0.13685E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2524
11.9631 10.1694 3.2591 2.5574 1.5959 1.5959 2.1853 1.8468 1.8468 1.1791
1.1791 0.8896 0.8896 0.7523 0.7523 0.6007 0.6007 0.6203 0.5716 0.5716
0.0887 0.3849 0.3849 0.4154 0.3886 0.1661 0.1705 0.1705 0.1926 0.3511
0.3475 0.3162 0.3162 0.2931 0.2716 0.2311 0.2518 0.2434 0.2434 0.2480
0.2457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.07589076
Ewald energy TEWEN = 353262.83979646
-Hartree energ DENC = -403249.96540809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.60763278
PAW double counting = 61214.75454919 -59592.92524624
entropy T*S EENTRO = -0.00192199
eigenvalues EBANDS = -2422.30099872
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.96507253 eV
energy without entropy = -414.96315054 energy(sigma->0) = -414.96443187
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6131
total energy-change (2. order) :-0.2077403E-03 (-0.5013463E-06)
number of electron 674.0000009 magnetization -0.0120309
augmentation part 200.1420908 magnetization -0.0070092
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.363594 electrons x Angstroem
Tr[quadrupol] -14398.406330
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003868 eV
added-field ion interaction -36.693639 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91196E-03 rms(broyden)= 0.91140E-03
rms(prec ) = 0.10013E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2553
11.7685 10.6061 3.2252 2.5484 1.5839 1.5839 2.1486 2.0112 2.0112 1.4160
1.1555 0.8901 0.8901 0.8537 0.7455 0.6747 0.6747 0.6030 0.6030 0.6211
0.0714 0.4453 0.4055 0.4055 0.3930 0.1661 0.1704 0.1704 0.1927 0.3551
0.3463 0.3366 0.3160 0.3064 0.2915 0.2717 0.2314 0.2519 0.2434 0.2434
0.2481 0.2443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1316.95479659
Ewald energy TEWEN = 353262.83979646
-Hartree energ DENC = -403250.29761024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.60783821
PAW double counting = 61214.82648826 -59592.99814552
entropy T*S EENTRO = -0.00192421
eigenvalues EBANDS = -2421.84715313
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.96528027 eV
energy without entropy = -414.96335606 energy(sigma->0) = -414.96463887
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6099
total energy-change (2. order) :-0.9123032E-04 (-0.3513012E-06)
number of electron 674.0000009 magnetization -0.0087743
augmentation part 200.1422497 magnetization -0.0050666
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.362634 electrons x Angstroem
Tr[quadrupol] -14399.349929
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003847 eV
added-field ion interaction -18.203399 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18290E-02 rms(broyden)= 0.18287E-02
rms(prec ) = 0.26056E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2484
11.2878 11.2878 3.3647 2.5457 1.5720 1.5720 2.1631 2.0146 2.0146 1.5562
1.1486 0.9053 0.9053 0.8636 0.7173 0.7173 0.7377 0.5997 0.5997 0.6194
0.0300 0.4182 0.4182 0.4387 0.4387 0.1660 0.1700 0.1700 0.3793 0.1931
0.3495 0.3495 0.3271 0.3173 0.3032 0.2908 0.2711 0.2294 0.2513 0.2432
0.2432 0.2471 0.2441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.44505708
Ewald energy TEWEN = 353262.83979646
-Hartree energ DENC = -403250.48825632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.60775549
PAW double counting = 61214.85839411 -59593.03049302
entropy T*S EENTRO = -0.00192533
eigenvalues EBANDS = -2440.14633328
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.96537150 eV
energy without entropy = -414.96344617 energy(sigma->0) = -414.96472972
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3644
total energy-change (2. order) : 0.3684137E-05 (-0.6615017E-07)
number of electron 674.0000009 magnetization -0.0087743
augmentation part 200.1422497 magnetization -0.0050666
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.362344 electrons x Angstroem
Tr[quadrupol] -14399.788581
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003841 eV
added-field ion interaction -9.540084 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.10837872
Ewald energy TEWEN = 353262.83979646
-Hartree energ DENC = -403250.48467762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.60761373
PAW double counting = 61214.86619257 -59593.03814735
entropy T*S EENTRO = -0.00192682
eigenvalues EBANDS = -2448.81323082
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.96536782 eV
energy without entropy = -414.96344100 energy(sigma->0) = -414.96472554
--------------------------------------------------------------------------------------------------------
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 -73.7375 2 -73.7268 3 -73.7318 4 -73.7387 5 -73.7379
6 -73.7398 7 -73.7364 8 -73.7411 9 -73.7438 10 -73.7269
11 -73.7362 12 -73.7246 13 -73.7400 14 -73.7333 15 -73.7423
16 -73.7327 17 -74.2490 18 -74.2624 19 -74.2462 20 -74.2505
21 -74.2459 22 -74.2597 23 -74.2489 24 -74.2684 25 -74.2536
26 -74.2485 27 -74.2535 28 -74.2477 29 -74.2606 30 -74.2549
31 -74.2550 32 -74.2622 33 -74.2729 34 -74.2475 35 -74.2771
36 -74.2541 37 -74.2444 38 -74.2390 39 -74.2493 40 -74.2505
41 -74.2526 42 -74.2512 43 -74.2546 44 -74.2507 45 -74.2432
46 -74.2509 47 -74.2748 48 -74.2415 49 -73.7569 50 -73.7151
51 -73.7656 52 -73.7320 53 -73.7830 54 -73.7111 55 -73.7508
56 -73.7390 57 -73.7335 58 -73.7342 59 -73.7326 60 -73.7370
61 -73.7461 62 -73.7697 63 -73.7204 64 -73.7370 65 -37.8578
66 -39.6463 67 -39.3111 68 -39.8879 69 -75.6841 70 -76.1314
71 -76.6657 72 -77.4731 73 -95.2942
E-fermi : -0.0852 XC(G=0): -5.1486 alpha+bet : -5.3980
Fermi energy: -0.0852211486
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.6131 1.00000
2 -20.8111 1.00000
3 -20.5614 1.00000
4 -19.3955 1.00000
5 -11.4492 1.00000
6 -9.6842 1.00000
7 -8.6546 1.00000
8 -8.4261 1.00000
9 -8.3113 1.00000
10 -7.8466 1.00000
11 -7.8452 1.00000
12 -7.8430 1.00000
13 -7.8419 1.00000
14 -7.8389 1.00000
15 -7.8361 1.00000
16 -7.4767 1.00000
17 -7.2045 1.00000
18 -7.1595 1.00000
19 -7.0107 1.00000
20 -6.9145 1.00000
21 -6.9132 1.00000
22 -6.9104 1.00000
23 -6.7726 1.00000
24 -6.7711 1.00000
25 -6.7704 1.00000
26 -6.7639 1.00000
27 -6.7573 1.00000
28 -6.7522 1.00000
29 -6.7502 1.00000
30 -6.7485 1.00000
31 -6.7479 1.00000
32 -6.3127 1.00000
33 -6.3100 1.00000
34 -6.3078 1.00000
35 -6.1715 1.00000
36 -6.0215 1.00000
37 -6.0125 1.00000
38 -6.0103 1.00000
39 -6.0074 1.00000
40 -6.0039 1.00000
41 -6.0016 1.00000
42 -5.9993 1.00000
43 -5.9980 1.00000
44 -5.9963 1.00000
45 -5.9945 1.00000
46 -5.9918 1.00000
47 -5.9911 1.00000
48 -5.9869 1.00000
49 -5.9856 1.00000
50 -5.9837 1.00000
51 -5.9075 1.00000
52 -5.9027 1.00000
53 -5.8979 1.00000
54 -5.8433 1.00000
55 -5.8404 1.00000
56 -5.8389 1.00000
57 -5.8365 1.00000
58 -5.8359 1.00000
59 -5.8318 1.00000
60 -5.6707 1.00000
61 -5.6576 1.00000
62 -5.6449 1.00000
63 -5.6437 1.00000
64 -5.6419 1.00000
65 -5.6360 1.00000
66 -5.5241 1.00000
67 -5.5212 1.00000
68 -5.5168 1.00000
69 -5.5153 1.00000
70 -5.5139 1.00000
71 -5.5114 1.00000
72 -5.2177 1.00000
73 -5.1814 1.00000
74 -5.1724 1.00000
75 -5.1700 1.00000
76 -5.1678 1.00000
77 -5.1663 1.00000
78 -5.1457 1.00000
79 -5.0880 1.00000
80 -5.0735 1.00000
81 -5.0367 1.00000
82 -5.0215 1.00000
83 -5.0177 1.00000
84 -5.0084 1.00000
85 -5.0039 1.00000
86 -5.0016 1.00000
87 -4.9803 1.00000
88 -4.9691 1.00000
89 -4.9663 1.00000
90 -4.9629 1.00000
91 -4.9626 1.00000
92 -4.9611 1.00000
93 -4.9403 1.00000
94 -4.8256 1.00000
95 -4.5742 1.00000
96 -4.5668 1.00000
97 -4.5551 1.00000
98 -4.5528 1.00000
99 -4.5480 1.00000
100 -4.5369 1.00000
101 -4.5095 1.00000
102 -4.5040 1.00000
103 -4.5029 1.00000
104 -4.4975 1.00000
105 -4.4963 1.00000
106 -4.4942 1.00000
107 -4.4917 1.00000
108 -4.4910 1.00000
109 -4.4888 1.00000
110 -4.4864 1.00000
111 -4.4820 1.00000
112 -4.4466 1.00000
113 -4.3719 1.00000
114 -4.3627 1.00000
115 -4.3618 1.00000
116 -4.3612 1.00000
117 -4.3571 1.00000
118 -4.3565 1.00000
119 -4.1296 1.00000
120 -4.1006 1.00000
121 -4.0777 1.00000
122 -4.0760 1.00000
123 -4.0716 1.00000
124 -4.0641 1.00000
125 -4.0590 1.00000
126 -4.0554 1.00000
127 -4.0531 1.00000
128 -4.0323 1.00000
129 -3.9885 1.00000
130 -3.9872 1.00000
131 -3.9807 1.00000
132 -3.9445 1.00000
133 -3.9253 1.00000
134 -3.9223 1.00000
135 -3.9142 1.00000
136 -3.9123 1.00000
137 -3.9039 1.00000
138 -3.9023 1.00000
139 -3.7891 1.00000
140 -3.7726 1.00000
141 -3.7701 1.00000
142 -3.7686 1.00000
143 -3.7641 1.00000
144 -3.7549 1.00000
145 -3.7511 1.00000
146 -3.7489 1.00000
147 -3.7483 1.00000
148 -3.6379 1.00000
149 -3.6360 1.00000
150 -3.5692 1.00000
151 -3.5475 1.00000
152 -3.5384 1.00000
153 -3.5337 1.00000
154 -3.5326 1.00000
155 -3.5261 1.00000
156 -3.5109 1.00000
157 -3.4686 1.00000
158 -3.4442 1.00000
159 -3.4363 1.00000
160 -3.4333 1.00000
161 -3.2863 1.00000
162 -3.2827 1.00000
163 -3.2804 1.00000
164 -3.2761 1.00000
165 -3.2736 1.00000
166 -3.2702 1.00000
167 -3.1839 1.00000
168 -3.1767 1.00000
169 -3.1757 1.00000
170 -3.1699 1.00000
171 -3.1621 1.00000
172 -3.1607 1.00000
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spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.72635
E6 (eV) : -19.9524
E8 (eV) : -17.7740
% E8 : 47.11
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65230 1353.65230 1353.65230
Ewald 388883.49049388101.72421************ -492.00325 -166.76975 42.46485
Hartree399176.09314398592.90803************ -314.04279 -147.43148 56.33693
E(xc) -2989.70643 -2990.32820 -3008.55400 -0.78334 -0.12343 -0.07170
Local ************************806059.49067 786.81210 310.38653 -107.53647
n-local 309.13484 307.13733 242.22636 -0.58315 0.78440 1.00310
augment 3335.55997 3336.01558 3450.88354 0.83880 -0.52098 0.28368
Kinetic 9851.17899 9850.17373 10171.18908 23.27899 -1.38477 9.77456
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.62387 -39.32702 -26.61354 -0.11496 0.00480 -0.00052
-------------------------------------------------------------------------------------
Total -68.42427 -70.16177 1.43844 3.40241 -5.05468 2.25442
in kB -35.44767 -36.34780 0.74519 1.76264 -2.61861 1.16792
external pressure = -23.68 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
11.086899000 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449160 9.601536380 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412000 0.000000000 0.000000000 0.034420550
length of vectors
11.086899000 11.086899000 29.052412000 0.104149999 0.104149999 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00189 6.36653 0.01997 0.003198 -0.003361 -0.004573
9.61855 8.76683 0.01515 0.003502 -0.002756 0.006657
8.23278 6.36720 0.02030 -0.001453 -0.003371 -0.022532
6.84465 8.76743 0.02603 -0.000517 -0.001602 -0.009958
12.38685 3.96487 0.02122 0.005494 -0.001309 -0.005167
11.00402 1.56254 0.03023 0.000691 -0.001536 -0.001210
9.61825 3.96476 0.02307 -0.000593 -0.003223 -0.014791
2.68933 1.56524 0.02150 -0.001607 0.001869 0.004198
15.15972 8.76668 0.03014 0.003420 -0.002428 -0.002109
13.77171 6.36776 0.01659 0.003919 -0.002017 -0.004836
12.38718 8.76600 0.02188 0.003545 -0.001215 0.004619
5.45873 6.36703 0.01628 0.002077 -0.005170 -0.010706
8.23097 1.56217 0.02645 0.001531 0.001598 -0.002587
6.84704 3.96352 0.02016 -0.002731 0.000495 -0.007125
5.45993 1.56337 0.02637 0.002138 -0.001100 -0.005153
4.07325 3.96386 0.01789 0.003416 0.001680 -0.013606
12.38787 7.16165 2.31775 0.003430 -0.002597 -0.003649
11.00440 4.75811 2.31768 -0.001520 -0.001117 -0.014995
9.61917 7.16456 2.31411 -0.002055 -0.003168 -0.009978
13.77372 4.76050 2.30774 0.007245 0.001650 0.003834
11.00406 9.56091 2.32292 0.000588 0.000143 0.002133
4.07887 2.36231 2.32216 -0.004087 0.001099 -0.017558
8.23566 9.56635 2.31433 -0.004244 -0.004347 0.002094
12.39406 2.35796 2.32201 0.000732 0.009625 0.003224
8.23305 4.76003 2.31122 -0.004458 0.005319 -0.012602
6.84373 7.16178 2.31194 0.004459 -0.000520 -0.005021
5.45941 4.75864 2.30665 -0.000440 0.008759 -0.000875
15.15995 7.15966 2.31568 0.003383 -0.001490 -0.002672
9.61957 2.35566 2.32091 -0.002086 0.005849 -0.003715
13.77307 9.56094 2.32625 0.006246 0.000568 -0.004724
6.84608 2.35939 2.32228 0.001304 0.000189 -0.008796
16.54740 9.55641 2.33325 0.002101 -0.002065 -0.002522
5.46284 3.15400 4.57709 -0.011505 -0.001194 -0.028603
4.06900 5.55326 4.55325 0.007800 0.006288 0.002050
2.68505 3.15298 4.57528 0.012337 0.006976 0.008972
12.38461 5.55123 4.56976 0.002776 0.003440 -0.012532
6.84582 0.75618 4.58733 0.005173 0.006731 -0.009258
11.00245 7.95751 4.58163 0.002972 0.005570 -0.015444
4.07383 0.75968 4.58316 -0.000466 -0.002701 -0.010856
13.77449 7.96293 4.57651 -0.002166 -0.005532 -0.004341
9.62373 5.55403 4.56457 -0.006288 -0.000120 -0.012060
8.24216 3.15078 4.56886 -0.016788 0.014099 0.007915
6.84729 5.55769 4.55256 -0.000641 -0.012323 0.003369
11.00804 3.14472 4.57786 -0.011427 0.019743 -0.005143
8.23104 7.97426 4.56059 0.006577 -0.015031 -0.005083
1.30150 0.75633 4.58733 0.001023 -0.000934 -0.016882
5.45976 7.95433 4.58729 0.001306 -0.004157 -0.013355
9.61973 0.75277 4.59045 -0.006940 0.006134 -0.009470
6.84714 3.93997 6.83786 -0.008664 0.016137 0.003544
5.45460 1.54274 6.88725 0.015434 0.022616 -0.016666
4.04987 3.94421 6.84637 0.045136 -0.000125 -0.020858
8.23190 1.54710 6.88722 0.000465 0.021278 -0.003302
5.45698 6.35419 6.84227 0.002823 -0.001990 -0.037540
15.15466 8.75498 6.89212 0.003079 0.000181 -0.009796
13.75567 6.36048 6.84225 -0.001858 0.005448 -0.001800
12.38544 8.75519 6.88747 0.001094 0.011318 -0.012923
2.68031 1.54652 6.88731 0.006368 0.002579 -0.017927
12.38036 3.95045 6.87908 -0.007166 0.005157 -0.019501
11.00049 1.54855 6.89405 -0.006574 0.010231 -0.027124
9.62979 3.94850 6.86693 -0.018958 -0.016341 -0.045457
9.61808 8.75993 6.88222 -0.006088 -0.011353 -0.021577
8.24849 6.37681 6.81920 -0.018245 0.068470 -0.189121
6.84728 8.75954 6.88611 -0.001070 -0.013657 -0.022471
11.00381 6.35634 6.88030 -0.013986 -0.009187 -0.037155
8.27928 3.75609 9.43190 -1.132405 3.130723 0.725783
8.13923 5.40106 8.73224 0.793517 1.116673 -1.094224
5.55462 4.84313 9.55922 -0.356900 0.427906 -0.169429
4.71042 6.16992 9.53428 -0.027993 -0.241815 0.006742
7.74111 4.93580 9.46990 0.093981 -2.941242 -0.476769
4.69288 5.23235 9.24662 0.360040 0.014300 0.218987
8.71040 3.39611 10.81888 -2.746206 0.449899 2.232826
6.33375 4.68834 11.44326 -1.379808 -0.811721 0.013889
7.69621 4.31671 11.65976 4.383609 -1.276928 -0.692710
-----------------------------------------------------------------------------------
total drift: -0.000166 -0.000013 -0.004768
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -452.6917198215 eV
energy without entropy= -452.6897930007 energy(sigma->0) = -452.69107755
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.791
2 0.375 0.213 7.203 7.791
3 0.375 0.214 7.203 7.791
4 0.375 0.214 7.202 7.792
5 0.375 0.214 7.202 7.792
6 0.376 0.214 7.203 7.793
7 0.375 0.214 7.203 7.792
8 0.375 0.214 7.202 7.791
9 0.376 0.214 7.202 7.792
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 0.375 0.214 7.202 7.792
14 0.375 0.214 7.203 7.791
15 0.375 0.215 7.202 7.792
16 0.375 0.214 7.203 7.791
17 0.365 0.273 7.197 7.835
18 0.366 0.274 7.197 7.836
19 0.365 0.273 7.198 7.836
20 0.365 0.274 7.198 7.837
21 0.365 0.272 7.198 7.835
22 0.366 0.274 7.197 7.836
23 0.365 0.273 7.198 7.836
24 0.366 0.274 7.196 7.835
25 0.366 0.274 7.198 7.837
26 0.365 0.273 7.198 7.837
27 0.366 0.274 7.198 7.838
28 0.365 0.273 7.198 7.836
29 0.365 0.273 7.196 7.835
30 0.365 0.273 7.197 7.835
31 0.366 0.273 7.197 7.836
32 0.365 0.273 7.196 7.835
33 0.366 0.275 7.194 7.835
34 0.366 0.274 7.199 7.839
35 0.366 0.275 7.194 7.835
36 0.365 0.273 7.198 7.836
37 0.365 0.272 7.198 7.835
38 0.364 0.271 7.198 7.834
39 0.365 0.273 7.198 7.835
40 0.365 0.273 7.197 7.836
41 0.366 0.273 7.198 7.838
42 0.366 0.274 7.198 7.837
43 0.366 0.274 7.198 7.839
44 0.366 0.274 7.198 7.838
45 0.366 0.273 7.201 7.839
46 0.365 0.273 7.197 7.836
47 0.366 0.274 7.193 7.832
48 0.365 0.273 7.198 7.836
49 0.369 0.215 7.215 7.799
50 0.375 0.213 7.205 7.793
51 0.366 0.212 7.209 7.787
52 0.375 0.215 7.203 7.793
53 0.365 0.215 7.210 7.790
54 0.375 0.213 7.205 7.793
55 0.376 0.215 7.208 7.800
56 0.376 0.215 7.202 7.792
57 0.375 0.215 7.202 7.792
58 0.376 0.214 7.203 7.793
59 0.375 0.214 7.202 7.791
60 0.376 0.216 7.210 7.802
61 0.376 0.216 7.201 7.793
62 0.382 0.225 7.220 7.827
63 0.375 0.214 7.204 7.793
64 0.375 0.215 7.203 7.793
65 0.838 0.419 0.194 1.450
66 1.222 0.751 0.374 2.347
67 1.138 0.627 0.338 2.103
68 1.171 0.620 0.346 2.137
69 0.152 0.630 0.000 0.781
70 0.148 0.637 0.000 0.785
71 0.157 0.611 0.000 0.768
72 0.156 0.625 0.000 0.781
73 0.533 0.671 0.093 1.297
--------------------------------------------------
tot 29.20 21.20 462.20 512.60
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 -0.01 -0.01
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): 5555.010
User time (sec): 4533.638
System time (sec): 1021.371
Elapsed time (sec): 5559.814
Maximum memory used (kb): 210424.
Average memory used (kb): N/A
Minor page faults: 533287
Major page faults: 10
Voluntary context switches: 3617