iterations/neb1_max2_image03_iter9_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.27 02:55:48
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 2.79 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- 19 2.77 36 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 25 2.78 26 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 29 2.78
19 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 2.79 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 31 2.77 29 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 0.329 0.329 0.158- 22 2.76 31 2.76 49 2.76 37 2.77 39 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 2.78 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 33 2.77 30 2.77 21 2.77 39 2.77 38 2.77 42 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 37 2.77 19 2.77 40 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 2.76 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 0.327 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 2.76 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 2.76 32 2.77 43 2.77 48 2.77 45 2.77 40 2.77 46 2.77 34 2.78
28 2.78 26 2.78 63 2.80 54 2.81
48 0.828 0.078 0.158- 40 2.77 42 2.77 32 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 2.71 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 55 2.78 50 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 0.235- 47 2.76 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 0.910 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 66 2.76 59 2.76 64 2.77 52 2.78 49 2.78 44 2.79 62 2.80
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 2.10 61 2.75 64 2.76 63 2.76 45 2.76 41 2.76 43 2.79 53 2.79
60 2.80 49 2.81
63 0.161 0.912 0.237- 57 2.76 62 2.76 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 60 2.77 58 2.77 61 2.77 38 2.80 36 2.81
41 2.81
65 0.554 0.388 0.324- 69 1.34 71 1.48 66 1.85
66 0.454 0.564 0.299- 69 1.09 65 1.85 62 2.10 49 2.71 60 2.76
67 0.250 0.504 0.329- 70 1.01 68 1.59
68 0.103 0.643 0.328- 70 1.00 67 1.59
69 0.439 0.513 0.328- 66 1.09 65 1.34
70 0.150 0.544 0.318- 68 1.00 67 1.01
71 0.610 0.355 0.372- 65 1.48
72 0.320 0.493 0.393-
73 0.473 0.447 0.402-
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)
0.660792420 0.663079280 0.000688570
0.411022510 0.913069010 0.000518010
0.410997420 0.663149020 0.000705600
0.160800820 0.913131200 0.000896820
0.910776770 0.412944040 0.000732400
0.911156610 0.162740260 0.001040740
0.661070120 0.412933260 0.000798650
0.161065980 0.163016360 0.000740470
0.910826040 0.913052830 0.001034810
0.910555800 0.663204390 0.000571730
0.660790970 0.912978770 0.000749930
0.160790870 0.663132860 0.000562900
0.661055870 0.162697990 0.000910910
0.411182970 0.412800200 0.000694500
0.411052160 0.162827830 0.000910420
0.160974110 0.412834480 0.000622880
0.744399090 0.745890830 0.079778780
0.744785150 0.495559270 0.079779410
0.494527800 0.746189710 0.079654020
0.994433860 0.495804660 0.079432300
0.494647810 0.995770900 0.079953660
0.244892040 0.246040770 0.079941450
0.244664150 0.996339290 0.079660790
0.995117580 0.245577560 0.079923770
0.494727310 0.495748420 0.079554590
0.244329730 0.745901760 0.079574430
0.244628650 0.495603150 0.079394240
0.994527280 0.745687040 0.079703640
0.744987110 0.245340060 0.079886110
0.744392740 0.995773760 0.080071060
0.494628970 0.245736200 0.079937230
0.994861070 0.995314520 0.080307880
0.328506300 0.328502500 0.157566640
0.077817890 0.578370500 0.156726530
0.077984960 0.328380150 0.157483900
0.827973550 0.578159550 0.157299160
0.578088990 0.078750170 0.157902750
0.577997600 0.828774240 0.157708510
0.327887320 0.079130780 0.157761360
0.827742640 0.829353360 0.157526090
0.578809340 0.578458920 0.157120180
0.579365040 0.328139340 0.157254880
0.328184120 0.578859620 0.156694440
0.829166560 0.327496590 0.157570480
0.327135190 0.830544810 0.156978060
0.078004450 0.078785990 0.157905220
0.078215700 0.828476950 0.157891300
0.828477570 0.078402250 0.158007950
0.412401370 0.410340380 0.235331850
0.411643580 0.160651450 0.237072460
0.159829950 0.410803060 0.235663660
0.661941730 0.161105390 0.237054970
0.161302610 0.661848390 0.235497730
0.910981500 0.911839750 0.237232220
0.909503890 0.662447500 0.235515680
0.661205050 0.911849150 0.237075570
0.161215370 0.161082830 0.237074170
0.910962880 0.411442970 0.236790610
0.911584220 0.161275160 0.237306380
0.663028460 0.411259760 0.236338430
0.411346280 0.912367140 0.236900440
0.411905460 0.664277660 0.234666670
0.161443370 0.912328270 0.237032930
0.661498580 0.662025510 0.236840260
0.553924520 0.387958750 0.324126280
0.453846940 0.564333980 0.299005500
0.249984660 0.503559060 0.329067450
0.103059490 0.643478400 0.328175180
0.438832470 0.512925870 0.328425360
0.150346990 0.544286440 0.318203650
0.610330200 0.354872740 0.371656920
0.320147950 0.492522310 0.393441880
0.473077610 0.446982090 0.402154990
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)
0.66079242 0.66307928 0.00068857
0.41102251 0.91306901 0.00051801
0.41099742 0.66314902 0.00070560
0.16080082 0.91313120 0.00089682
0.91077677 0.41294404 0.00073240
0.91115661 0.16274026 0.00104074
0.66107012 0.41293326 0.00079865
0.16106598 0.16301636 0.00074047
0.91082604 0.91305283 0.00103481
0.91055580 0.66320439 0.00057173
0.66079097 0.91297877 0.00074993
0.16079087 0.66313286 0.00056290
0.66105587 0.16269799 0.00091091
0.41118297 0.41280020 0.00069450
0.41105216 0.16282783 0.00091042
0.16097411 0.41283448 0.00062288
0.74439909 0.74589083 0.07977878
0.74478515 0.49555927 0.07977941
0.49452780 0.74618971 0.07965402
0.99443386 0.49580466 0.07943230
0.49464781 0.99577090 0.07995366
0.24489204 0.24604077 0.07994145
0.24466415 0.99633929 0.07966079
0.99511758 0.24557756 0.07992377
0.49472731 0.49574842 0.07955459
0.24432973 0.74590176 0.07957443
0.24462865 0.49560315 0.07939424
0.99452728 0.74568704 0.07970364
0.74498711 0.24534006 0.07988611
0.74439274 0.99577376 0.08007106
0.49462897 0.24573620 0.07993723
0.99486107 0.99531452 0.08030788
0.32850630 0.32850250 0.15756664
0.07781789 0.57837050 0.15672653
0.07798496 0.32838015 0.15748390
0.82797355 0.57815955 0.15729916
0.57808899 0.07875017 0.15790275
0.57799760 0.82877424 0.15770851
0.32788732 0.07913078 0.15776136
0.82774264 0.82935336 0.15752609
0.57880934 0.57845892 0.15712018
0.57936504 0.32813934 0.15725488
0.32818412 0.57885962 0.15669444
0.82916656 0.32749659 0.15757048
0.32713519 0.83054481 0.15697806
0.07800445 0.07878599 0.15790522
0.07821570 0.82847695 0.15789130
0.82847757 0.07840225 0.15800795
0.41240137 0.41034038 0.23533185
0.41164358 0.16065145 0.23707246
0.15982995 0.41080306 0.23566366
0.66194173 0.16110539 0.23705497
0.16130261 0.66184839 0.23549773
0.91098150 0.91183975 0.23723222
0.90950389 0.66244750 0.23551568
0.66120505 0.91184915 0.23707557
0.16121537 0.16108283 0.23707417
0.91096288 0.41144297 0.23679061
0.91158422 0.16127516 0.23730638
0.66302846 0.41125976 0.23633843
0.41134628 0.91236714 0.23690044
0.41190546 0.66427766 0.23466667
0.16144337 0.91232827 0.23703293
0.66149858 0.66202551 0.23684026
0.55392452 0.38795875 0.32412628
0.45384694 0.56433398 0.29900550
0.24998466 0.50355906 0.32906745
0.10305949 0.64347840 0.32817518
0.43883247 0.51292587 0.32842536
0.15034699 0.54428644 0.31820365
0.61033020 0.35487274 0.37165692
0.32014795 0.49252231 0.39344188
0.47307761 0.44698209 0.40215499
position of ions in cartesian coordinates (Angst):
11.00188510 6.36657983 0.02000462
9.61851669 8.76686532 0.01504944
8.23281976 6.36724944 0.02049938
6.84467883 8.76746244 0.02605478
12.38682435 3.96489722 0.02127799
11.00404367 1.56255653 0.03023601
9.61829219 3.96479372 0.02320271
2.68939516 1.56520751 0.02151244
15.15969826 8.76670996 0.03006373
13.77168001 6.36778108 0.01661014
12.38717414 8.76599887 0.02178728
5.45871543 6.36709428 0.01635360
8.23096770 1.56215067 0.02646413
6.84708098 3.96351614 0.02017690
5.45992158 1.56339733 0.02644990
4.07323065 3.96384528 0.01809617
12.38788542 7.16169794 2.31776599
11.00446535 4.75813036 2.31778429
9.61924449 7.16456765 2.31414141
13.77365569 4.76048648 2.30769991
11.00411567 9.56093052 2.32284667
4.07900781 2.36236940 2.32249194
8.23572292 9.56638794 2.31433809
12.39411482 2.35792188 2.32197829
8.23314788 4.75994649 2.31125273
6.84372752 7.16180288 2.31182913
5.45952400 4.75855167 2.30659417
15.15990170 7.15974124 2.31558299
9.61962699 2.35564151 2.32088418
13.77302834 9.56095798 2.32625742
6.84612756 2.35944506 2.32236934
16.54739964 9.55654857 2.33313762
5.46315308 3.15412870 4.57769094
4.06892655 5.55324540 4.55328372
2.68497004 3.15295396 4.57528715
12.38465720 5.55121995 4.56992000
6.84576181 0.75612262 4.58745575
11.00246888 7.95750602 4.58181261
4.07391106 0.75977706 4.58334803
13.77457723 7.96306646 4.57651287
9.62385831 5.55409436 4.56472020
8.24238543 3.15064181 4.56863356
6.84742307 5.55794170 4.55235143
11.00834660 3.14447042 4.57780250
8.23099774 7.97450621 4.56059127
1.30157359 0.75646655 4.58752751
5.45978942 7.95465158 4.58712310
9.61986603 0.75278206 4.59051206
6.84695337 3.93989809 6.83695786
5.45441394 1.54250074 6.88752678
4.04928439 3.94434053 6.84659774
8.23196064 1.54685926 6.88701866
5.45726865 6.35476139 6.84177708
15.15469718 8.75506253 6.89216820
13.75582181 6.36051377 6.84229857
12.38550301 8.75515279 6.88761713
2.68033300 1.54664265 6.88757646
12.38056663 3.95048464 6.87933836
11.00066283 1.54848932 6.89432272
9.63072714 3.94872555 6.86620144
9.61821552 8.76012629 6.88252919
8.24914367 6.37808612 6.81763278
6.84735172 8.75975307 6.88637834
11.00387270 6.35646202 6.88078081
8.29193481 3.72500005 9.41665023
8.16011191 5.41847324 8.68683098
5.56300873 4.83494063 9.56020313
4.70969995 6.17838127 9.53428054
7.70866976 4.92487640 9.54154887
4.68410610 5.22598605 9.24458354
8.73388828 3.40732352 10.79752996
6.27972037 4.72897088 11.43043560
7.72278617 4.29171480 11.68357246
--------------------------------------------------------------------------------------------------------
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 4617 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8984
total energy-change (2. order) : 0.4215136E+04 (-0.2536955E+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] -14394.774449
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005116 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741952
Ewald energy TEWEN = 353146.08783237
-Hartree energ DENC = -403657.05934721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.55561674
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00220184
eigenvalues EBANDS = 2486.08925013
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4215.13553041 eV
energy without entropy = 4215.13332857 energy(sigma->0) = 4215.13479647
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11008
total energy-change (2. order) :-0.4317000E+04 (-0.3911451E+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] -14394.774449
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005116 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741952
Ewald energy TEWEN = 353146.08783237
-Hartree energ DENC = -403657.05934721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.55561674
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00171984
eigenvalues EBANDS = -1830.90980895
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.86401067 eV
energy without entropy = -101.86573051 energy(sigma->0) = -101.86458395
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10296
total energy-change (2. order) :-0.3235613E+03 (-0.3018187E+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] -14394.774449
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005116 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741952
Ewald energy TEWEN = 353146.08783237
-Hartree energ DENC = -403657.05934721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.55561674
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01063659
eigenvalues EBANDS = -2154.47997590
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.42526087 eV
energy without entropy = -425.43589746 energy(sigma->0) = -425.42880640
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10616
total energy-change (2. order) :-0.8675332E+01 (-0.8557553E+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] -14394.774449
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005116 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741952
Ewald energy TEWEN = 353146.08783237
-Hartree energ DENC = -403657.05934721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.55561674
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01644013
eigenvalues EBANDS = -2163.16111100
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.10059243 eV
energy without entropy = -434.11703256 energy(sigma->0) = -434.10607248
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11112
total energy-change (2. order) :-0.3061686E+00 (-0.3053863E+00)
number of electron 674.0000009 magnetization 69.8014469
augmentation part 187.8540590 magnetization 54.3425671
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem
Tr[quadrupol] -14394.774449
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005116 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96419E+01 rms(broyden)= 0.96414E+01
rms(prec ) = 0.97336E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741952
Ewald energy TEWEN = 353146.08783237
-Hartree energ DENC = -403657.05934721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.55561674
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01691125
eigenvalues EBANDS = -2163.46775069
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.40676099 eV
energy without entropy = -434.42367224 energy(sigma->0) = -434.41239808
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9657
total energy-change (2. order) : 0.2918856E+02 (-0.1090868E+02)
number of electron 674.0000010 magnetization 68.1492052
augmentation part 200.9909860 magnetization 52.8984840
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 1.579424 electrons x Angstroem
Tr[quadrupol] -14377.861069
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.072979 eV
added-field ion interaction 17.994525 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85315E+01 rms(broyden)= 0.85298E+01
rms(prec ) = 0.97873E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6641
0.6641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.57384908
Ewald energy TEWEN = 353146.08783237
-Hartree energ DENC = -402700.45804774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.19666517
PAW double counting = 51739.56345724 -50032.01529186
entropy T*S EENTRO = -0.00471746
eigenvalues EBANDS = -3025.11258606
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.21820594 eV
energy without entropy = -405.21348848 energy(sigma->0) = -405.21663345
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11398
total energy-change (2. order) :-0.4309811E+03 (-0.3895132E+02)
number of electron 674.0000008 magnetization 66.9476257
augmentation part 181.9317553 magnetization 49.9743879
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -7.131515 electrons x Angstroem
Tr[quadrupol] -14390.025319
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.487876 eV
added-field ion interaction -294.027624 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15284E+02 rms(broyden)= 0.15283E+02
rms(prec ) = 0.21229E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4339
0.7719 0.0960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1058.13680307
Ewald energy TEWEN = 353146.08783237
-Hartree energ DENC = -403529.44100088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.90724402
PAW double counting = 53946.68871939 -52255.69306617
entropy T*S EENTRO = 0.00252785
eigenvalues EBANDS = -2287.83904118
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -836.19934822 eV
energy without entropy = -836.20187607 energy(sigma->0) = -836.20019084
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9936
total energy-change (2. order) : 0.3656573E+03 (-0.8911629E+01)
number of electron 674.0000009 magnetization 63.2255110
augmentation part 194.0863467 magnetization 51.4903586
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.227928 electrons x Angstroem
Tr[quadrupol] -14400.490890
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001520 eV
added-field ion interaction -7.357164 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84994E+01 rms(broyden)= 0.84991E+01
rms(prec ) = 0.95936E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5341
1.1823 0.2846 0.1353
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.29362013
Ewald energy TEWEN = 353146.08783237
-Hartree energ DENC = -403526.23909347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.43227614
PAW double counting = 55363.96937118 -53691.97120575
entropy T*S EENTRO = 0.00381177
eigenvalues EBANDS = -2192.06932204
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -470.54207635 eV
energy without entropy = -470.54588812 energy(sigma->0) = -470.54334694
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10296
total energy-change (2. order) : 0.6529179E+01 (-0.7251931E+01)
number of electron 674.0000009 magnetization 59.5344419
augmentation part 198.7992751 magnetization 45.7650737
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -2.094378 electrons x Angstroem
Tr[quadrupol] -14378.927731
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.128326 eV
added-field ion interaction -73.852142 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80678E+01 rms(broyden)= 0.80676E+01
rms(prec ) = 0.11192E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7180
1.9013 0.5896 0.2748 0.1062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1279.67183631
Ewald energy TEWEN = 353146.08783237
-Hartree energ DENC = -402839.15864795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.92301731
PAW double counting = 58965.10264782 -57331.99350170
entropy T*S EENTRO = 0.00306895
eigenvalues EBANDS = -2773.59978379
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -464.01289737 eV
energy without entropy = -464.01596632 energy(sigma->0) = -464.01392035
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10331
total energy-change (2. order) : 0.8811364E+02 (-0.4079580E+01)
number of electron 674.0000009 magnetization 58.1444953
augmentation part 199.5025714 magnetization 43.6097094
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -2.431549 electrons x Angstroem
Tr[quadrupol] -14413.573197
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.172969 eV
added-field ion interaction -100.251149 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35420E+01 rms(broyden)= 0.35415E+01
rms(prec ) = 0.43103E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6758
1.9069 0.5521 0.5521 0.2602 0.1076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1253.22818565
Ewald energy TEWEN = 353146.08783237
-Hartree energ DENC = -403641.33935097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.43287162
PAW double counting = 61497.50233891 -59874.77339918
entropy T*S EENTRO = -0.03682096
eigenvalues EBANDS = -1851.95154553
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.89925477 eV
energy without entropy = -375.86243381 energy(sigma->0) = -375.88698112
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10226
total energy-change (2. order) : 0.7388524E+01 (-0.1975773E+01)
number of electron 674.0000009 magnetization 56.8358847
augmentation part 199.9235210 magnetization 40.0553040
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -2.061287 electrons x Angstroem
Tr[quadrupol] -14413.621592
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.124303 eV
added-field ion interaction -66.535167 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27861E+01 rms(broyden)= 0.27858E+01
rms(prec ) = 0.29881E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6570
1.9779 0.6435 0.6435 0.1075 0.3307 0.2388
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1286.99283393
Ewald energy TEWEN = 353146.08783237
-Hartree energ DENC = -403571.12072376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.93910639
PAW double counting = 61452.20645867 -59829.70905326
entropy T*S EENTRO = 0.00062738
eigenvalues EBANDS = -1948.85844559
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -368.51073056 eV
energy without entropy = -368.51135794 energy(sigma->0) = -368.51093969
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10264
total energy-change (2. order) : 0.2084134E+01 (-0.7243270E+00)
number of electron 674.0000009 magnetization 55.5679962
augmentation part 201.3587636 magnetization 39.4333839
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.534581 electrons x Angstroem
Tr[quadrupol] -14407.167593
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008360 eV
added-field ion interaction -15.660465 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21476E+01 rms(broyden)= 0.21469E+01
rms(prec ) = 0.26367E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6379
2.1015 0.5924 0.5924 0.4980 0.1074 0.2868 0.2868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.98347767
Ewald energy TEWEN = 353146.08783237
-Hartree energ DENC = -403384.57331138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.89197927
PAW double counting = 61487.09568658 -59867.95021274
entropy T*S EENTRO = 0.00588420
eigenvalues EBANDS = -2178.91856549
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -366.42659619 eV
energy without entropy = -366.43248039 energy(sigma->0) = -366.42855759
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10288
total energy-change (2. order) :-0.2122255E+01 (-0.3999142E+00)
number of electron 674.0000009 magnetization 54.4514143
augmentation part 201.1413267 magnetization 38.4195464
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.102431 electrons x Angstroem
Tr[quadrupol] -14402.942125
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000307 eV
added-field ion interaction -3.917539 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14264E+01 rms(broyden)= 0.14262E+01
rms(prec ) = 0.15574E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6324
2.0485 0.6844 0.6844 0.4857 0.4857 0.1074 0.2733 0.2900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.73445731
Ewald energy TEWEN = 353146.08783237
-Hartree energ DENC = -403317.91184983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.26652980
PAW double counting = 61671.43955181 -60054.74946978
entropy T*S EENTRO = -0.00291753
eigenvalues EBANDS = -2253.36361862
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -368.54885116 eV
energy without entropy = -368.54593362 energy(sigma->0) = -368.54787865
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10189
total energy-change (2. order) :-0.3094711E+01 (-0.1569495E+00)
number of electron 674.0000009 magnetization 53.2514106
augmentation part 200.8554236 magnetization 37.1351463
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.003155 electrons x Angstroem
Tr[quadrupol] -14400.728927
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.101839 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11938E+01 rms(broyden)= 0.11938E+01
rms(prec ) = 0.12795E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6377
1.9825 0.8034 0.8034 0.5544 0.5544 0.1074 0.3782 0.2776 0.2776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.55046443
Ewald energy TEWEN = 353146.08783237
-Hartree energ DENC = -403291.99694982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.73958427
PAW double counting = 61410.25812868 -59790.63673824
entropy T*S EENTRO = -0.00610913
eigenvalues EBANDS = -2286.59040783
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.64356195 eV
energy without entropy = -371.63745281 energy(sigma->0) = -371.64152557
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10317
total energy-change (2. order) :-0.3626173E+01 (-0.1258573E+00)
number of electron 674.0000009 magnetization 49.1026453
augmentation part 200.6900056 magnetization 33.2586781
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.144079 electrons x Angstroem
Tr[quadrupol] -14398.942874
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000607 eV
added-field ion interaction 2.931140 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12192E+01 rms(broyden)= 0.12191E+01
rms(prec ) = 0.13252E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6899
1.6137 1.6137 0.9763 0.6214 0.6214 0.5743 0.1074 0.2808 0.2808 0.2090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.58283673
Ewald energy TEWEN = 353146.08783237
-Hartree energ DENC = -403260.74841245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.26569578
PAW double counting = 61235.37817407 -59614.16760419
entropy T*S EENTRO = -0.00332739
eigenvalues EBANDS = -2323.61556365
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.26973540 eV
energy without entropy = -375.26640801 energy(sigma->0) = -375.26862627
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11795
total energy-change (2. order) :-0.9729453E+01 (-0.3292234E+00)
number of electron 674.0000009 magnetization 47.3922121
augmentation part 200.4383435 magnetization 32.2201839
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.599776 electrons x Angstroem
Tr[quadrupol] -14392.776213
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010524 eV
added-field ion interaction 30.096862 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83704E+00 rms(broyden)= 0.83697E+00
rms(prec ) = 0.87724E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7044
1.7972 1.7972 0.8114 0.8114 0.6344 0.6344 0.1074 0.3768 0.2925 0.2761
0.2097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1383.73864164
Ewald energy TEWEN = 353146.08783237
-Hartree energ DENC = -403149.76774126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.04789530
PAW double counting = 61013.85572109 -59391.71480764
entropy T*S EENTRO = -0.00230968
eigenvalues EBANDS = -2465.19505372
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.99918858 eV
energy without entropy = -384.99687890 energy(sigma->0) = -384.99841869
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10413
total energy-change (2. order) :-0.2550314E+01 (-0.7775253E-01)
number of electron 674.0000009 magnetization 45.9853165
augmentation part 200.3943252 magnetization 31.4418945
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.588546 electrons x Angstroem
Tr[quadrupol] -14392.064309
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010134 eV
added-field ion interaction 38.313337 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92551E+00 rms(broyden)= 0.92548E+00
rms(prec ) = 0.10421E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6850
1.7978 1.7978 0.8723 0.8723 0.6633 0.6633 0.1074 0.3450 0.3450 0.2744
0.2744 0.2066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1391.95550736
Ewald energy TEWEN = 353146.08783237
-Hartree energ DENC = -403134.82334238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.64058366
PAW double counting = 61000.08263273 -59378.04774232
entropy T*S EENTRO = -0.01242352
eigenvalues EBANDS = -2489.38318424
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.54950301 eV
energy without entropy = -387.53707949 energy(sigma->0) = -387.54536184
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10436
total energy-change (2. order) :-0.1579504E+01 (-0.4380815E-01)
number of electron 674.0000009 magnetization 43.3504762
augmentation part 200.3332670 magnetization 29.2639298
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.529646 electrons x Angstroem
Tr[quadrupol] -14392.328787
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008207 eV
added-field ion interaction 34.479065 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85340E+00 rms(broyden)= 0.85339E+00
rms(prec ) = 0.99342E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7326
1.8855 1.8855 1.1101 1.1101 0.6609 0.6609 0.5335 0.5335 0.1074 0.2831
0.2831 0.2628 0.2075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1388.12316139
Ewald energy TEWEN = 353146.08783237
-Hartree energ DENC = -403149.02509879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.71278731
PAW double counting = 60983.81935775 -59361.49649043
entropy T*S EENTRO = -0.01382224
eigenvalues EBANDS = -2472.28736778
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.12900711 eV
energy without entropy = -389.11518487 energy(sigma->0) = -389.12439970
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11548
total energy-change (2. order) :-0.3496633E+01 (-0.1034256E+00)
number of electron 674.0000009 magnetization 40.7289692
augmentation part 200.2125014 magnetization 27.5734372
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.423199 electrons x Angstroem
Tr[quadrupol] -14393.728706
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005240 eV
added-field ion interaction 27.549547 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73372E+00 rms(broyden)= 0.73371E+00
rms(prec ) = 0.83843E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7490
2.1452 2.1452 1.1561 1.1561 0.6343 0.6343 0.5841 0.5841 0.1074 0.3271
0.2948 0.2728 0.2074 0.2369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1381.19661081
Ewald energy TEWEN = 353146.08783237
-Hartree energ DENC = -403189.22825353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.30376720
PAW double counting = 60933.19312876 -59310.18902597
entropy T*S EENTRO = -0.01398724
eigenvalues EBANDS = -2426.92634567
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.62563996 eV
energy without entropy = -392.61165272 energy(sigma->0) = -392.62097755
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11629
total energy-change (2. order) :-0.2914492E+01 (-0.8085085E-01)
number of electron 674.0000009 magnetization 38.1605266
augmentation part 200.1353013 magnetization 25.9529241
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.349808 electrons x Angstroem
Tr[quadrupol] -14395.233680
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003580 eV
added-field ion interaction 22.771898 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56802E+00 rms(broyden)= 0.56800E+00
rms(prec ) = 0.60308E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7674
2.3745 2.3745 1.2055 1.2055 0.6280 0.6280 0.6314 0.6314 0.4718 0.1074
0.2972 0.2694 0.2694 0.2072 0.2095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.42062147
Ewald energy TEWEN = 353146.08783237
-Hartree energ DENC = -403224.90485640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.18475266
PAW double counting = 60868.60654336 -59245.00113666
entropy T*S EENTRO = -0.02105235
eigenvalues EBANDS = -2387.86347000
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.54013223 eV
energy without entropy = -395.51907988 energy(sigma->0) = -395.53311478
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11428
total energy-change (2. order) :-0.2732398E+01 (-0.5569593E-01)
number of electron 674.0000009 magnetization 35.1545440
augmentation part 200.0954513 magnetization 23.8217244
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.303726 electrons x Angstroem
Tr[quadrupol] -14396.479213
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002699 eV
added-field ion interaction 19.772033 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49432E+00 rms(broyden)= 0.49430E+00
rms(prec ) = 0.50264E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8124
2.6450 2.6450 1.3882 1.3882 0.6406 0.6406 0.6878 0.6878 0.4697 0.4697
0.1074 0.2813 0.2813 0.2598 0.2075 0.1983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.42163761
Ewald energy TEWEN = 353146.08783237
-Hartree energ DENC = -403249.32074639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.06264144
PAW double counting = 60805.24962591 -59181.28543515
entropy T*S EENTRO = -0.01573600
eigenvalues EBANDS = -2361.42298358
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.27253046 eV
energy without entropy = -398.25679446 energy(sigma->0) = -398.26728512
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11765
total energy-change (2. order) :-0.2901658E+01 (-0.6260332E-01)
number of electron 674.0000009 magnetization 30.6782346
augmentation part 200.0686691 magnetization 20.2833996
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.275339 electrons x Angstroem
Tr[quadrupol] -14397.195786
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002218 eV
added-field ion interaction 16.281120 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51448E+00 rms(broyden)= 0.51447E+00
rms(prec ) = 0.53664E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8768
4.0168 2.2190 1.5122 1.5122 0.8115 0.8115 0.6295 0.6295 0.5405 0.5405
0.1074 0.3462 0.2896 0.2778 0.2583 0.2075 0.1963
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.93120539
Ewald energy TEWEN = 353146.08783237
-Hartree energ DENC = -403260.04072373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.82980924
PAW double counting = 60750.31232946 -59126.28655225
entropy T*S EENTRO = -0.01074532
eigenvalues EBANDS = -2347.94797658
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.17418811 eV
energy without entropy = -401.16344278 energy(sigma->0) = -401.17060633
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12588
total energy-change (2. order) :-0.3781156E+01 (-0.1178325E+00)
number of electron 674.0000009 magnetization 25.7111822
augmentation part 199.9735823 magnetization 16.9153317
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.146712 electrons x Angstroem
Tr[quadrupol] -14398.187343
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000630 eV
added-field ion interaction 7.799785 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52916E+00 rms(broyden)= 0.52915E+00
rms(prec ) = 0.55249E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9178
4.9828 2.1410 1.6132 1.6132 0.8883 0.8883 0.6273 0.6273 0.5467 0.5467
0.1074 0.4142 0.3080 0.2773 0.2773 0.2580 0.2073 0.1957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.45145843
Ewald energy TEWEN = 353146.08783237
-Hartree energ DENC = -403272.40170152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.90292218
PAW double counting = 60720.36160319 -59096.47187664
entropy T*S EENTRO = -0.02055646
eigenvalues EBANDS = -2327.81565846
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.95534361 eV
energy without entropy = -404.93478715 energy(sigma->0) = -404.94849146
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12758
total energy-change (2. order) :-0.3236942E+01 (-0.1137244E+00)
number of electron 674.0000009 magnetization 21.7066816
augmentation part 199.9014743 magnetization 15.0789637
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.037401 electrons x Angstroem
Tr[quadrupol] -14399.598914
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000041 eV
added-field ion interaction -1.653619 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56352E+00 rms(broyden)= 0.56350E+00
rms(prec ) = 0.59048E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9279
5.6033 2.1370 1.6785 1.6785 0.9318 0.9318 0.6292 0.6292 0.5614 0.5614
0.4394 0.1074 0.3369 0.2793 0.2793 0.2592 0.2073 0.1976 0.1812
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.99864365
Ewald energy TEWEN = 353146.08783237
-Hartree energ DENC = -403287.96587566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.26413152
PAW double counting = 60687.35975575 -59063.63488955
entropy T*S EENTRO = -0.03191224
eigenvalues EBANDS = -2303.22060487
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.19228571 eV
energy without entropy = -408.16037347 energy(sigma->0) = -408.18164830
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11894
total energy-change (2. order) :-0.1424603E+01 (-0.6052604E-01)
number of electron 674.0000009 magnetization 20.4922535
augmentation part 199.8600774 magnetization 15.6850060
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.180198 electrons x Angstroem
Tr[quadrupol] -14400.890233
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000950 eV
added-field ion interaction -13.881124 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54667E+00 rms(broyden)= 0.54666E+00
rms(prec ) = 0.56248E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8817
5.5901 2.1354 1.6768 1.6768 0.9314 0.9314 0.6292 0.6292 0.5622 0.5622
0.4410 0.1074 0.3371 0.2795 0.2795 0.2592 0.2073 0.1976 0.1825 0.0189
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.77023013
Ewald energy TEWEN = 353146.08783237
-Hartree energ DENC = -403306.87665768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.15709343
PAW double counting = 60650.36727251 -59026.61215362
entropy T*S EENTRO = -0.02704485
eigenvalues EBANDS = -2272.43409458
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.61688899 eV
energy without entropy = -409.58984414 energy(sigma->0) = -409.60787404
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10456
total energy-change (2. order) :-0.2710768E+00 (-0.6743059E-02)
number of electron 674.0000009 magnetization 22.2425715
augmentation part 199.8447642 magnetization 18.0406032
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.205408 electrons x Angstroem
Tr[quadrupol] -14401.155875
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001234 eV
added-field ion interaction -18.887458 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53566E+00 rms(broyden)= 0.53566E+00
rms(prec ) = 0.54592E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8935
5.5485 2.0897 1.6588 1.6588 0.8284 0.9630 0.9630 0.6309 0.6309 0.6024
0.6024 0.4654 0.1074 0.3581 0.2790 0.2790 0.2697 0.2570 0.2073 0.1954
0.1696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.76361119
Ewald energy TEWEN = 353146.08783237
-Hartree energ DENC = -403313.98459204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.96632351
PAW double counting = 60635.57834709 -59011.74592541
entropy T*S EENTRO = -0.02257719
eigenvalues EBANDS = -2260.48161863
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.88796580 eV
energy without entropy = -409.86538861 energy(sigma->0) = -409.88044007
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10417
total energy-change (2. order) : 0.3637761E+00 (-0.6192922E-02)
number of electron 674.0000009 magnetization 25.2030706
augmentation part 199.8764910 magnetization 19.9259545
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.146894 electrons x Angstroem
Tr[quadrupol] -14400.606431
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000631 eV
added-field ion interaction -14.821860 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49852E+00 rms(broyden)= 0.49852E+00
rms(prec ) = 0.50851E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9670
5.7993 2.3294 2.0384 1.6739 1.6739 1.0433 1.0433 0.6331 0.6331 0.6461
0.6461 0.4960 0.4960 0.1074 0.3506 0.2857 0.2750 0.2750 0.2573 0.2072
0.1956 0.1691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.82981265
Ewald energy TEWEN = 353146.08783237
-Hartree energ DENC = -403305.39700883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.22801483
PAW double counting = 60661.81640252 -59038.19274516
entropy T*S EENTRO = -0.03045844
eigenvalues EBANDS = -2272.81667290
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.52418966 eV
energy without entropy = -409.49373121 energy(sigma->0) = -409.51403684
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11542
total energy-change (2. order) : 0.3209175E+00 (-0.1308938E-01)
number of electron 674.0000009 magnetization 27.4872234
augmentation part 199.8005979 magnetization 20.0013744
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.141533 electrons x Angstroem
Tr[quadrupol] -14399.934502
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000586 eV
added-field ion interaction -8.791263 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49927E+00 rms(broyden)= 0.49911E+00
rms(prec ) = 0.53183E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9836
6.0172 3.0117 2.0970 1.7079 1.7079 1.0703 1.0703 0.6334 0.6334 0.6568
0.6568 0.5134 0.5134 0.1074 0.3561 0.2842 0.2842 0.2725 0.2587 0.2074
0.1999 0.1936 0.1683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.86045464
Ewald energy TEWEN = 353146.08783237
-Hartree energ DENC = -403293.81530518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.62006457
PAW double counting = 60703.37415791 -59080.04794747
entropy T*S EENTRO = -0.03026563
eigenvalues EBANDS = -2290.20289669
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.20327216 eV
energy without entropy = -409.17300653 energy(sigma->0) = -409.19318361
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10959
total energy-change (2. order) : 0.1172928E+00 (-0.9897645E-02)
number of electron 674.0000009 magnetization 31.2475373
augmentation part 200.0081521 magnetization 22.8009444
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.071952 electrons x Angstroem
Tr[quadrupol] -14398.974852
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000151 eV
added-field ion interaction -3.395870 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46365E+00 rms(broyden)= 0.46348E+00
rms(prec ) = 0.48140E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0718
6.2006 5.3364 1.9957 1.7039 1.7039 1.1599 1.1599 0.6341 0.6341 0.6895
0.6895 0.5280 0.5280 0.1074 0.3882 0.3632 0.2844 0.2844 0.2667 0.2582
0.2364 0.2072 0.1956 0.1688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.25628253
Ewald energy TEWEN = 353146.08783237
-Hartree energ DENC = -403271.92493273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.97185537
PAW double counting = 60723.54873907 -59100.37424060
entropy T*S EENTRO = -0.01298735
eigenvalues EBANDS = -2317.58916128
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.08597931 eV
energy without entropy = -409.07299196 energy(sigma->0) = -409.08165019
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11575
total energy-change (2. order) :-0.8686230E-01 (-0.1192391E-01)
number of electron 674.0000009 magnetization 31.1041217
augmentation part 200.0008853 magnetization 21.4526203
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.026291 electrons x Angstroem
Tr[quadrupol] -14398.300593
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000020 eV
added-field ion interaction -1.083957 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56235E+00 rms(broyden)= 0.56234E+00
rms(prec ) = 0.57034E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0279
6.2201 5.2803 1.9966 1.7044 1.7044 1.1591 1.1591 0.6341 0.6341 0.6897
0.6897 0.5281 0.5281 0.1074 0.3887 0.3630 0.2844 0.2844 0.2667 0.2583
0.2361 0.2072 0.1956 0.1688 0.0097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.56832604
Ewald energy TEWEN = 353146.08783237
-Hartree energ DENC = -403266.12057882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.20860624
PAW double counting = 60767.06723402 -59143.98533137
entropy T*S EENTRO = -0.00545654
eigenvalues EBANDS = -2325.94410686
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.17284161 eV
energy without entropy = -409.16738507 energy(sigma->0) = -409.17102276
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10236
total energy-change (2. order) :-0.1730033E+00 (-0.7596511E-03)
number of electron 674.0000009 magnetization 26.0261182
augmentation part 200.0019398 magnetization 16.4190413
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.029835 electrons x Angstroem
Tr[quadrupol] -14398.344120
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000026 eV
added-field ion interaction -1.141048 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55959E+00 rms(broyden)= 0.55959E+00
rms(prec ) = 0.56810E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9951
7.5068 3.1384 2.0371 1.7247 1.7247 1.1538 1.1538 0.7178 0.6339 0.6339
0.7045 0.7045 0.5231 0.5231 0.1074 0.4028 0.3665 0.2855 0.2855 0.2747
0.2556 0.2498 0.2072 0.1966 0.1926 0.1687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.51123000
Ewald energy TEWEN = 353146.08783237
-Hartree energ DENC = -403266.33350454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.03015050
PAW double counting = 60765.69741051 -59142.60605790
entropy T*S EENTRO = -0.00560818
eigenvalues EBANDS = -2325.67793094
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.34584486 eV
energy without entropy = -409.34023668 energy(sigma->0) = -409.34397547
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13482
total energy-change (2. order) :-0.8453742E+00 (-0.1580208E-01)
number of electron 674.0000009 magnetization 19.9236902
augmentation part 199.9214504 magnetization 11.6672841
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.189401 electrons x Angstroem
Tr[quadrupol] -14400.022548
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001049 eV
added-field ion interaction -4.418277 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42026E+00 rms(broyden)= 0.42022E+00
rms(prec ) = 0.44555E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0916
10.0174 1.9329 1.9329 1.9730 1.8416 1.8416 1.2061 1.2061 0.7998 0.7998
0.6324 0.6324 0.6013 0.6013 0.4795 0.1074 0.3894 0.3624 0.2869 0.2869
0.2625 0.2625 0.2417 0.1955 0.2072 0.2050 0.1687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.23297665
Ewald energy TEWEN = 353146.08783237
-Hartree energ DENC = -403286.54598932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.09405071
PAW double counting = 60732.11134519 -59108.72619641
entropy T*S EENTRO = -0.01232750
eigenvalues EBANDS = -2302.38354407
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.19121905 eV
energy without entropy = -410.17889155 energy(sigma->0) = -410.18710988
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15144
total energy-change (2. order) :-0.7315725E+00 (-0.3913166E-01)
number of electron 674.0000009 magnetization 15.9992234
augmentation part 199.7556878 magnetization 10.0658572
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.374202 electrons x Angstroem
Tr[quadrupol] -14402.897454
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004097 eV
added-field ion interaction -6.496282 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46204E+00 rms(broyden)= 0.46183E+00
rms(prec ) = 0.48005E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1397
11.5855 1.9704 1.9704 2.0204 1.9354 1.9354 1.2451 1.2451 0.8570 0.8570
0.6320 0.6320 0.6039 0.6039 0.4716 0.1074 0.3705 0.3705 0.3684 0.2884
0.2884 0.2707 0.2607 0.2474 0.2072 0.1955 0.2020 0.1687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.15192460
Ewald energy TEWEN = 353146.08783237
-Hartree energ DENC = -403311.14601520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.33969618
PAW double counting = 60726.51228902 -59102.90407373
entropy T*S EENTRO = -0.03533076
eigenvalues EBANDS = -2275.87974731
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.92279151 eV
energy without entropy = -410.88746074 energy(sigma->0) = -410.91101458
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14537
total energy-change (2. order) :-0.2565008E+00 (-0.2164475E-01)
number of electron 674.0000009 magnetization 9.0063037
augmentation part 199.9174252 magnetization 5.2989020
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.433965 electrons x Angstroem
Tr[quadrupol] -14404.225917
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005509 eV
added-field ion interaction -6.238989 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50632E+00 rms(broyden)= 0.50614E+00
rms(prec ) = 0.51508E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2990
16.6810 2.2107 2.2107 1.9371 1.6964 1.6964 1.2533 1.2533 0.9550 0.9550
0.6342 0.6342 0.6421 0.6421 0.5239 0.5239 0.1074 0.3716 0.3716 0.2849
0.2849 0.2600 0.2600 0.2543 0.2543 0.2072 0.1955 0.2024 0.1687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.40780492
Ewald energy TEWEN = 353146.08783237
-Hartree energ DENC = -403308.49705539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.05546708
PAW double counting = 60720.65596406 -59096.94120556
entropy T*S EENTRO = -0.02520872
eigenvalues EBANDS = -2278.87352439
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.17929231 eV
energy without entropy = -411.15408359 energy(sigma->0) = -411.17088940
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14608
total energy-change (2. order) : 0.2353178E+00 (-0.1766624E-01)
number of electron 674.0000009 magnetization 7.6177252
augmentation part 199.9801303 magnetization 6.3631990
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.534481 electrons x Angstroem
Tr[quadrupol] -14405.375681
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008357 eV
added-field ion interaction -23.630992 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44802E+00 rms(broyden)= 0.44799E+00
rms(prec ) = 0.46696E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2837
17.4491 2.2340 2.2340 1.8990 1.6539 1.6539 1.2603 1.2603 0.9585 0.9585
0.6343 0.6343 0.6446 0.6446 0.5233 0.5233 0.3745 0.3745 0.1074 0.2843
0.2843 0.2607 0.2607 0.2431 0.2431 0.2072 0.1959 0.1979 0.1688 0.1423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.01295392
Ewald energy TEWEN = 353146.08783237
-Hartree energ DENC = -403305.38358621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.11525859
PAW double counting = 60705.88330992 -59082.33490208
entropy T*S EENTRO = 0.01160807
eigenvalues EBANDS = -2264.28708243
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.94397453 eV
energy without entropy = -410.95558261 energy(sigma->0) = -410.94784389
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10489
total energy-change (2. order) :-0.6761823E+00 (-0.9587269E-03)
number of electron 674.0000009 magnetization 7.5876938
augmentation part 199.9929294 magnetization 6.5438942
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.521736 electrons x Angstroem
Tr[quadrupol] -14405.255686
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007964 eV
added-field ion interaction -30.850790 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39423E+00 rms(broyden)= 0.39423E+00
rms(prec ) = 0.42156E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2438
17.4354 2.2340 2.2340 1.9007 1.6543 1.6543 1.2601 1.2601 0.9599 0.9599
0.6343 0.6343 0.6452 0.6452 0.5240 0.5240 0.3738 0.3738 0.1074 0.0337
0.2839 0.2839 0.2602 0.2602 0.2451 0.2451 0.2072 0.1965 0.1965 0.1688
0.1630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.79354996
Ewald energy TEWEN = 353146.08783237
-Hartree energ DENC = -403304.64832015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.39139630
PAW double counting = 60701.32037473 -59077.87846271
entropy T*S EENTRO = 0.01716585
eigenvalues EBANDS = -2257.65432652
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.62015686 eV
energy without entropy = -411.63732271 energy(sigma->0) = -411.62587881
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10877
total energy-change (2. order) :-0.1415578E+00 (-0.1626661E-03)
number of electron 674.0000009 magnetization 7.1962066
augmentation part 199.9955232 magnetization 6.1538767
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.500852 electrons x Angstroem
Tr[quadrupol] -14405.003820
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007339 eV
added-field ion interaction -34.099010 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39975E+00 rms(broyden)= 0.39974E+00
rms(prec ) = 0.43336E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2262
17.6871 2.2011 2.2011 1.9478 1.6379 1.6379 1.2697 1.2697 0.9635 0.9635
0.6341 0.6341 0.6561 0.6561 0.5233 0.5233 0.2546 0.3743 0.3743 0.1074
0.2827 0.2827 0.2332 0.2332 0.2659 0.2575 0.2399 0.1954 0.2070 0.2090
0.1687 0.1471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.54595437
Ewald energy TEWEN = 353146.08783237
-Hartree energ DENC = -403304.55957282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.25352862
PAW double counting = 60701.22135467 -59077.78527739
entropy T*S EENTRO = 0.01718103
eigenvalues EBANDS = -2254.49334884
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.76171468 eV
energy without entropy = -411.77889571 energy(sigma->0) = -411.76744169
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11569
total energy-change (2. order) : 0.3491137E-01 (-0.5218125E-03)
number of electron 674.0000009 magnetization 6.7440342
augmentation part 199.9989056 magnetization 5.7197038
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.489231 electrons x Angstroem
Tr[quadrupol] -14405.320848
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007002 eV
added-field ion interaction -34.767451 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46040E+00 rms(broyden)= 0.46040E+00
rms(prec ) = 0.54614E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2221
17.9114 2.1964 2.1964 1.9243 1.6674 1.6674 1.2545 1.2545 0.9686 0.9686
0.6340 0.6340 0.6646 0.6646 0.5098 0.5098 0.5187 0.5187 0.1074 0.3677
0.3677 0.2845 0.2845 0.2896 0.2711 0.2711 0.2482 0.2482 0.2072 0.1955
0.2039 0.1687 0.1490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.87785065
Ewald energy TEWEN = 353146.08783237
-Hartree energ DENC = -403309.83015715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.36427732
PAW double counting = 60690.20045407 -59066.61623597
entropy T*S EENTRO = 0.01657548
eigenvalues EBANDS = -2248.77803341
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.72680331 eV
energy without entropy = -411.74337879 energy(sigma->0) = -411.73232847
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11957
total energy-change (2. order) : 0.1577644E+00 (-0.8801609E-03)
number of electron 674.0000009 magnetization 6.1436276
augmentation part 199.9985721 magnetization 5.1750257
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.528656 electrons x Angstroem
Tr[quadrupol] -14404.712898
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008176 eV
added-field ion interaction -39.146524 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34788E+00 rms(broyden)= 0.34787E+00
rms(prec ) = 0.36499E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2194
18.2422 2.1789 2.1789 1.9597 1.6988 1.6988 1.2642 1.2642 0.9316 0.9316
0.7522 0.7522 0.6336 0.6336 0.6629 0.6629 0.5170 0.5170 0.1074 0.3756
0.3756 0.2992 0.2992 0.2868 0.2868 0.2635 0.2635 0.2489 0.2489 0.2072
0.1955 0.2029 0.1688 0.1514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1314.49760379
Ewald energy TEWEN = 353146.08783237
-Hartree energ DENC = -403302.17252360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.39068017
PAW double counting = 60692.11814111 -59068.69535815
entropy T*S EENTRO = 0.01825231
eigenvalues EBANDS = -2251.76430027
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.56903896 eV
energy without entropy = -411.58729127 energy(sigma->0) = -411.57512306
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13403
total energy-change (2. order) :-0.3989011E+00 (-0.1559126E-02)
number of electron 674.0000009 magnetization 5.6048914
augmentation part 199.9925443 magnetization 4.6503740
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.576058 electrons x Angstroem
Tr[quadrupol] -14404.284337
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009708 eV
added-field ion interaction -42.656625 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28824E+00 rms(broyden)= 0.28823E+00
rms(prec ) = 0.29899E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2306
18.7556 2.1781 2.1781 2.0013 1.7639 1.7639 1.2934 1.2934 1.0046 1.0046
0.8871 0.8871 0.6333 0.6333 0.6473 0.6473 0.5733 0.4883 0.3823 0.3823
0.1074 0.3764 0.3764 0.2908 0.2908 0.2887 0.2658 0.2658 0.2441 0.2441
0.2072 0.1955 0.2033 0.1688 0.1488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1310.98597041
Ewald energy TEWEN = 353146.08783237
-Hartree energ DENC = -403296.16505650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.92517270
PAW double counting = 60685.57689662 -59062.28896305
entropy T*S EENTRO = 0.01701785
eigenvalues EBANDS = -2254.05744380
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.96794008 eV
energy without entropy = -411.98495793 energy(sigma->0) = -411.97361269
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14314
total energy-change (2. order) :-0.6034538E+00 (-0.2042004E-02)
number of electron 674.0000009 magnetization 5.1235615
augmentation part 199.9532582 magnetization 4.1710950
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.622408 electrons x Angstroem
Tr[quadrupol] -14403.822628
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011333 eV
added-field ion interaction -46.088832 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28761E+00 rms(broyden)= 0.28759E+00
rms(prec ) = 0.35926E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2524
19.8209 2.1659 2.1659 1.9961 1.7925 1.7925 1.3436 1.3436 1.1507 1.1507
0.9159 0.9159 0.6344 0.6344 0.6565 0.6565 0.5201 0.5201 0.4497 0.4497
0.3908 0.3908 0.1074 0.3380 0.2952 0.2952 0.2677 0.2677 0.2510 0.2510
0.2303 0.2072 0.1955 0.2033 0.1688 0.1497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1307.55213840
Ewald energy TEWEN = 353146.08783237
-Hartree energ DENC = -403289.70060260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.28947295
PAW double counting = 60675.29560955 -59052.17102516
entropy T*S EENTRO = 0.01534692
eigenvalues EBANDS = -2256.89079962
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.57139387 eV
energy without entropy = -412.58674079 energy(sigma->0) = -412.57650951
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12898
total energy-change (2. order) :-0.2707024E+00 (-0.9961205E-03)
number of electron 674.0000009 magnetization 4.4321841
augmentation part 199.9142886 magnetization 3.4737709
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.634250 electrons x Angstroem
Tr[quadrupol] -14403.342870
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011769 eV
added-field ion interaction -48.858034 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31464E+00 rms(broyden)= 0.31460E+00
rms(prec ) = 0.43249E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2585
20.7445 2.1630 2.1630 1.9380 1.7438 1.7438 1.4030 1.4030 1.2163 1.2163
0.9736 0.9736 0.6358 0.6358 0.6620 0.6620 0.4990 0.4990 0.5050 0.5050
0.4151 0.4151 0.1074 0.3405 0.2897 0.2897 0.2809 0.2698 0.2698 0.2524
0.2418 0.2072 0.1955 0.2036 0.1688 0.1840 0.1493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1304.78250063
Ewald energy TEWEN = 353146.08783237
-Hartree energ DENC = -403280.12292834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.97520783
PAW double counting = 60671.58506315 -59048.64147653
entropy T*S EENTRO = 0.01215877
eigenvalues EBANDS = -2263.47108750
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.84209631 eV
energy without entropy = -412.85425508 energy(sigma->0) = -412.84614923
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12621
total energy-change (2. order) :-0.7260971E-01 (-0.9438552E-03)
number of electron 674.0000009 magnetization 4.0038084
augmentation part 199.9582408 magnetization 3.1761575
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.639955 electrons x Angstroem
Tr[quadrupol] -14402.824671
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011981 eV
added-field ion interaction -47.388126 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36013E+00 rms(broyden)= 0.36013E+00
rms(prec ) = 0.52126E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2446
20.7570 2.1535 2.1535 1.7769 1.7769 1.7884 1.4213 1.4213 1.2768 1.2768
1.0095 1.0095 0.6448 0.6448 0.6619 0.6619 0.5765 0.5765 0.4714 0.4714
0.4830 0.4830 0.1074 0.3627 0.3627 0.2926 0.2926 0.2717 0.2717 0.2583
0.2416 0.2416 0.2072 0.1955 0.2033 0.1688 0.1722 0.1496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1306.25219682
Ewald energy TEWEN = 353146.08783237
-Hartree energ DENC = -403262.93907388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.84157411
PAW double counting = 60672.13998050 -59049.46036107
entropy T*S EENTRO = 0.00896377
eigenvalues EBANDS = -2281.79645195
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.91470602 eV
energy without entropy = -412.92366979 energy(sigma->0) = -412.91769394
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12243
total energy-change (2. order) : 0.1777108E+00 (-0.8613688E-03)
number of electron 674.0000009 magnetization 3.4987333
augmentation part 200.0092889 magnetization 2.8379019
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.604052 electrons x Angstroem
Tr[quadrupol] -14402.164888
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010675 eV
added-field ion interaction -44.729583 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36199E+00 rms(broyden)= 0.36196E+00
rms(prec ) = 0.52333E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2354
20.8451 2.1733 2.1733 2.0031 2.0031 1.6402 1.3259 1.3259 1.1792 1.1792
1.1023 1.1023 0.7903 0.7903 0.6284 0.6284 0.6291 0.6291 0.5182 0.5182
0.4400 0.4400 0.1074 0.3609 0.3609 0.3047 0.3047 0.2836 0.2836 0.2721
0.2605 0.2412 0.2412 0.2072 0.1955 0.2033 0.1687 0.1707 0.1494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1308.91204605
Ewald energy TEWEN = 353146.08783237
-Hartree energ DENC = -403243.48832094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.89652553
PAW double counting = 60675.99089881 -59053.60829259
entropy T*S EENTRO = 0.00659216
eigenvalues EBANDS = -2303.48490990
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.73699520 eV
energy without entropy = -412.74358736 energy(sigma->0) = -412.73919259
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12632
total energy-change (2. order) : 0.2201219E-01 (-0.1111022E-02)
number of electron 674.0000009 magnetization 2.2452536
augmentation part 200.0215283 magnetization 1.7089463
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.570009 electrons x Angstroem
Tr[quadrupol] -14401.513124
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009505 eV
added-field ion interaction -42.208689 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37126E+00 rms(broyden)= 0.37126E+00
rms(prec ) = 0.54056E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2633
21.7799 2.5244 2.5244 1.8831 1.8831 1.3914 1.3914 1.5748 1.1634 1.1634
1.2451 1.2451 0.8751 0.8751 0.6334 0.6334 0.6050 0.6050 0.4688 0.4688
0.5349 0.5349 0.4244 0.1074 0.3747 0.3347 0.3347 0.2940 0.2940 0.2687
0.2687 0.2546 0.2411 0.2371 0.2072 0.1955 0.2033 0.1687 0.1693 0.1495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1311.43410905
Ewald energy TEWEN = 353146.08783237
-Hartree energ DENC = -403225.06596949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.80258985
PAW double counting = 60680.08545657 -59057.97461498
entropy T*S EENTRO = 0.00281626
eigenvalues EBANDS = -2324.03783597
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.71498301 eV
energy without entropy = -412.71779928 energy(sigma->0) = -412.71592177
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12893
total energy-change (2. order) :-0.5839721E-01 (-0.1249452E-02)
number of electron 674.0000009 magnetization 1.4245531
augmentation part 200.0429894 magnetization 1.1651117
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.525443 electrons x Angstroem
Tr[quadrupol] -14401.196238
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008077 eV
added-field ion interaction -35.773205 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31397E+00 rms(broyden)= 0.31396E+00
rms(prec ) = 0.45816E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2820
22.4680 2.8519 2.8519 1.7407 1.7407 1.4330 1.4330 1.5668 1.3522 1.3522
1.2093 1.2093 0.9280 0.9280 0.6350 0.6350 0.5738 0.5738 0.5704 0.5704
0.4860 0.4860 0.4686 0.4268 0.1074 0.3572 0.3572 0.3001 0.3001 0.2822
0.2694 0.2694 0.2546 0.2400 0.2384 0.2072 0.1955 0.2033 0.1687 0.1692
0.1494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.87102128
Ewald energy TEWEN = 353146.08783237
-Hartree energ DENC = -403206.18764211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.55414257
PAW double counting = 60681.39250024 -59059.47303299
entropy T*S EENTRO = -0.00232125
eigenvalues EBANDS = -2348.96651365
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.77338023 eV
energy without entropy = -412.77105897 energy(sigma->0) = -412.77260648
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12186
total energy-change (2. order) :-0.1390203E+00 (-0.8179928E-03)
number of electron 674.0000009 magnetization 1.0915061
augmentation part 200.0583318 magnetization 1.0086710
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.473593 electrons x Angstroem
Tr[quadrupol] -14401.039451
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006562 eV
added-field ion interaction -30.830137 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21714E+00 rms(broyden)= 0.21714E+00
rms(prec ) = 0.31370E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2831
22.6738 3.0495 3.0495 1.4451 1.4451 1.6701 1.6701 1.5439 1.5439 1.2362
1.2362 1.3045 0.9720 0.9720 0.6368 0.6368 0.6459 0.6459 0.4923 0.4923
0.5390 0.5390 0.5507 0.4868 0.1074 0.3588 0.3588 0.3187 0.3187 0.2944
0.2924 0.2682 0.2682 0.2542 0.2410 0.2368 0.2072 0.1955 0.2033 0.1687
0.1692 0.1494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.81560455
Ewald energy TEWEN = 353146.08783237
-Hartree energ DENC = -403194.51681558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.26540436
PAW double counting = 60680.38223531 -59058.51133916
entropy T*S EENTRO = -0.00280405
eigenvalues EBANDS = -2365.38315164
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.91240052 eV
energy without entropy = -412.90959647 energy(sigma->0) = -412.91146584
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12200
total energy-change (2. order) :-0.2618519E+00 (-0.6960767E-03)
number of electron 674.0000009 magnetization 0.8265023
augmentation part 200.0729600 magnetization 0.7996539
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.410877 electrons x Angstroem
Tr[quadrupol] -14400.653715
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004939 eV
added-field ion interaction -26.747380 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13050E+00 rms(broyden)= 0.13050E+00
rms(prec ) = 0.18163E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2787
22.8355 3.1549 3.1549 1.7625 1.7625 1.4470 1.4470 1.5739 1.5739 1.2596
1.2596 1.1214 1.0150 1.0150 0.6364 0.6364 0.6922 0.6922 0.5888 0.5888
0.4818 0.4818 0.5551 0.5000 0.1074 0.3699 0.3699 0.3384 0.3384 0.2967
0.2967 0.2712 0.2712 0.2650 0.2529 0.2404 0.2374 0.1955 0.2072 0.2033
0.1687 0.1692 0.1494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.89998453
Ewald energy TEWEN = 353146.08783237
-Hartree energ DENC = -403181.22627607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.89919478
PAW double counting = 60682.89287736 -59061.07660341
entropy T*S EENTRO = -0.00222668
eigenvalues EBANDS = -2382.59966860
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.17425240 eV
energy without entropy = -413.17202572 energy(sigma->0) = -413.17351017
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12071
total energy-change (2. order) :-0.3257101E+00 (-0.5931069E-03)
number of electron 674.0000009 magnetization 0.2862932
augmentation part 200.0865238 magnetization 0.2933325
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.353514 electrons x Angstroem
Tr[quadrupol] -14400.268796
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003656 eV
added-field ion interaction -19.848895 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75026E-01 rms(broyden)= 0.75022E-01
rms(prec ) = 0.96688E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2969
23.3194 3.2390 3.2390 1.8244 1.8244 1.6513 1.6513 1.4181 1.4181 1.3023
1.3023 1.1803 1.1803 1.1669 0.7899 0.7899 0.6351 0.6351 0.5882 0.5882
0.5808 0.5808 0.4824 0.4824 0.4822 0.1074 0.3690 0.3690 0.3505 0.3032
0.3032 0.2902 0.2698 0.2698 0.2562 0.2497 0.2399 0.2379 0.2072 0.1955
0.2033 0.1687 0.1692 0.1494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.79975217
Ewald energy TEWEN = 353146.08783237
-Hartree energ DENC = -403165.14381710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.49726559
PAW double counting = 60685.56736354 -59063.81504443
entropy T*S EENTRO = -0.00195189
eigenvalues EBANDS = -2405.44199603
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.49996246 eV
energy without entropy = -413.49801056 energy(sigma->0) = -413.49931183
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12301
total energy-change (2. order) :-0.3253949E+00 (-0.7595943E-03)
number of electron 674.0000009 magnetization -0.1356024
augmentation part 200.0980367 magnetization -0.0525048
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.300319 electrons x Angstroem
Tr[quadrupol] -14399.627178
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002639 eV
added-field ion interaction -15.966128 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39546E-01 rms(broyden)= 0.39539E-01
rms(prec ) = 0.41246E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3381
24.4315 2.8423 2.3641 2.3641 1.9079 1.9079 1.3388 1.3388 1.3592 1.3592
0.9131 0.9131 0.7875 0.7875 0.6115 0.6115 0.6103 0.6103 0.6212 0.6212
0.4769 0.4204 0.1310 0.1310 0.3658 0.3477 0.3477 0.2375 0.2375 0.1682
0.1694 0.2859 0.2859 0.1954 0.2074 0.2042 0.2684 0.2552 0.2417 0.2450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.68353674
Ewald energy TEWEN = 353146.08783237
-Hartree energ DENC = -403147.79595535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.11455625
PAW double counting = 60680.99974557 -59059.21721707
entropy T*S EENTRO = -0.00144609
eigenvalues EBANDS = -2426.64704306
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.82535733 eV
energy without entropy = -413.82391123 energy(sigma->0) = -413.82487530
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12941
total energy-change (2. order) :-0.2038653E+00 (-0.1082961E-02)
number of electron 674.0000009 magnetization 0.0908574
augmentation part 200.1016629 magnetization 0.2073457
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.258890 electrons x Angstroem
Tr[quadrupol] -14399.353113
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001961 eV
added-field ion interaction -12.218704 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94362E-01 rms(broyden)= 0.94357E-01
rms(prec ) = 0.13375E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3378
24.3248 3.8463 2.3955 2.3955 1.7712 1.7712 1.3389 1.3389 1.2705 1.2705
1.0821 0.9654 0.7881 0.7881 0.6631 0.6631 0.7122 0.7122 0.5438 0.5438
0.5229 0.4589 0.1298 0.1298 0.3992 0.3468 0.3468 0.3281 0.2396 0.2396
0.1682 0.1694 0.2863 0.2863 0.1954 0.2074 0.2042 0.2649 0.2547 0.2443
0.2411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.43163836
Ewald energy TEWEN = 353146.08783237
-Hartree energ DENC = -403140.32868170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.92618985
PAW double counting = 60674.26553824 -59052.29404065
entropy T*S EENTRO = -0.00090349
eigenvalues EBANDS = -2438.06742896
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.02922266 eV
energy without entropy = -414.02831917 energy(sigma->0) = -414.02892150
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11726
total energy-change (2. order) :-0.2818876E-01 (-0.6563249E-03)
number of electron 674.0000009 magnetization 0.3447945
augmentation part 200.0946064 magnetization 0.3912541
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.222377 electrons x Angstroem
Tr[quadrupol] -14398.736948
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001447 eV
added-field ion interaction -9.168466 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10528E+00 rms(broyden)= 0.10527E+00
rms(prec ) = 0.15371E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3524
24.1573 5.0997 2.3481 2.3481 1.7630 1.7630 1.3425 1.3425 1.5504 1.2771
1.2771 0.8740 0.8740 0.7780 0.7780 0.6422 0.6422 0.6216 0.6216 0.5603
0.5603 0.4995 0.4234 0.1303 0.1303 0.3965 0.3483 0.3483 0.2363 0.2363
0.1682 0.1692 0.3068 0.2879 0.2879 0.1953 0.2073 0.2039 0.2649 0.2549
0.2443 0.2407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.48239088
Ewald energy TEWEN = 353146.08783237
-Hartree energ DENC = -403128.06772354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.87624912
PAW double counting = 60676.09920695 -59054.11298354
entropy T*S EENTRO = -0.00116161
eigenvalues EBANDS = -2453.37185536
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.05741142 eV
energy without entropy = -414.05624981 energy(sigma->0) = -414.05702422
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11348
total energy-change (2. order) :-0.2599190E-01 (-0.3593767E-03)
number of electron 674.0000009 magnetization 0.4066665
augmentation part 200.0874855 magnetization 0.3813792
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.204297 electrons x Angstroem
Tr[quadrupol] -14398.397725
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001221 eV
added-field ion interaction -5.375303 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10111E+00 rms(broyden)= 0.10111E+00
rms(prec ) = 0.14753E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3518
24.2211 5.6736 2.3437 2.3437 1.7709 1.7709 1.7456 1.3543 1.3543 1.2950
1.2950 0.8727 0.8727 0.7877 0.7877 0.6569 0.6569 0.6685 0.6685 0.5150
0.5150 0.4944 0.4632 0.1266 0.1266 0.4101 0.3460 0.3460 0.3471 0.2451
0.2451 0.1692 0.1682 0.1953 0.2073 0.2041 0.2931 0.2835 0.2835 0.2649
0.2545 0.2436 0.2405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.27577991
Ewald energy TEWEN = 353146.08783237
-Hartree energ DENC = -403120.86406356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.84434755
PAW double counting = 60678.72140584 -59056.72106424
entropy T*S EENTRO = -0.00141116
eigenvalues EBANDS = -2464.37686335
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.08340332 eV
energy without entropy = -414.08199216 energy(sigma->0) = -414.08293293
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11124
total energy-change (2. order) :-0.4608009E-01 (-0.2048940E-03)
number of electron 674.0000009 magnetization 0.3262719
augmentation part 200.0828332 magnetization 0.2737970
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.218778 electrons x Angstroem
Tr[quadrupol] -14397.639487
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001400 eV
added-field ion interaction -14.894811 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64643E-01 rms(broyden)= 0.64642E-01
rms(prec ) = 0.92814E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3621
24.3961 6.1904 2.3993 2.3993 1.9989 1.7815 1.7815 1.3416 1.3416 1.3010
1.3010 0.8980 0.8980 0.7792 0.7792 0.7280 0.7280 0.6760 0.6760 0.5664
0.5664 0.5241 0.5241 0.4117 0.4117 0.1288 0.1288 0.3476 0.3476 0.3267
0.1682 0.1696 0.2405 0.2405 0.2872 0.2872 0.1954 0.2073 0.2040 0.2582
0.2582 0.2559 0.2432 0.2406
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.75609241
Ewald energy TEWEN = 353146.08783237
-Hartree energ DENC = -403116.68767040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.78995471
PAW double counting = 60679.01767072 -59057.00509511
entropy T*S EENTRO = -0.00149015
eigenvalues EBANDS = -2459.03741128
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.12948341 eV
energy without entropy = -414.12799325 energy(sigma->0) = -414.12898669
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11469
total energy-change (2. order) :-0.8043730E-01 (-0.1877133E-03)
number of electron 674.0000009 magnetization 0.2816244
augmentation part 200.0825410 magnetization 0.2306186
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.232436 electrons x Angstroem
Tr[quadrupol] -14397.110012
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001581 eV
added-field ion interaction -20.679203 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33503E-01 rms(broyden)= 0.33502E-01
rms(prec ) = 0.46576E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1267
14.1350 5.8446 2.2428 2.2428 1.5107 1.5107 1.2621 1.2621 1.3834 1.3834
1.0055 1.0055 0.7290 0.7290 0.7811 0.5424 0.5424 0.5716 0.5716 0.5516
0.0523 0.4884 0.4107 0.1479 0.3712 0.3594 0.2927 0.2927 0.3152 0.1693
0.1686 0.1954 0.2028 0.2895 0.2763 0.2543 0.2517 0.2384 0.2393 0.2452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.97152049
Ewald energy TEWEN = 353146.08783237
-Hartree energ DENC = -403112.84819163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.70684976
PAW double counting = 60677.91798680 -59055.88983507
entropy T*S EENTRO = -0.00154010
eigenvalues EBANDS = -2457.10517665
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.20992071 eV
energy without entropy = -414.20838061 energy(sigma->0) = -414.20940734
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11269
total energy-change (2. order) :-0.5234451E-01 (-0.1239874E-03)
number of electron 674.0000009 magnetization 0.1668958
augmentation part 200.0817435 magnetization 0.1197181
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.241675 electrons x Angstroem
Tr[quadrupol] -14396.866447
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001709 eV
added-field ion interaction -22.222270 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12983E-01 rms(broyden)= 0.12980E-01
rms(prec ) = 0.14631E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1673
14.6699 7.0733 2.5905 1.4878 1.4878 1.8187 1.8187 1.2740 1.2740 1.1531
1.1531 0.9818 0.9818 0.7585 0.7585 0.5321 0.5321 0.6326 0.6326 0.5614
0.5614 0.0507 0.3986 0.3986 0.3708 0.1497 0.3423 0.2925 0.2925 0.1688
0.1688 0.3088 0.1954 0.2026 0.2877 0.2760 0.2544 0.2350 0.2403 0.2481
0.2442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.42832451
Ewald energy TEWEN = 353146.08783237
-Hartree energ DENC = -403110.74855267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.65711525
PAW double counting = 60677.94034736 -59055.90992523
entropy T*S EENTRO = -0.00155710
eigenvalues EBANDS = -2457.66648303
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.26226522 eV
energy without entropy = -414.26070812 energy(sigma->0) = -414.26174619
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11157
total energy-change (2. order) :-0.6483232E-01 (-0.9067486E-04)
number of electron 674.0000009 magnetization 0.0948553
augmentation part 200.0823842 magnetization 0.0633409
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.238748 electrons x Angstroem
Tr[quadrupol] -14396.696170
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001668 eV
added-field ion interaction -21.240756 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11605E-01 rms(broyden)= 0.11604E-01
rms(prec ) = 0.13982E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1900
14.8620 7.9423 2.6669 1.9783 1.9783 1.4970 1.4970 1.3091 1.3091 1.2157
1.2157 0.9197 0.9197 0.7733 0.7733 0.7362 0.5328 0.5328 0.5895 0.5895
0.5442 0.0521 0.4952 0.3975 0.3975 0.1490 0.3648 0.2941 0.2941 0.3348
0.1689 0.1688 0.1954 0.2028 0.3009 0.2845 0.2737 0.2539 0.2354 0.2478
0.2442 0.2404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.40987974
Ewald energy TEWEN = 353146.08783237
-Hartree energ DENC = -403107.61676981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.58950930
PAW double counting = 60678.42959430 -59056.40226503
entropy T*S EENTRO = -0.00151371
eigenvalues EBANDS = -2461.77399803
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.32709755 eV
energy without entropy = -414.32558383 energy(sigma->0) = -414.32659297
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10528
total energy-change (2. order) :-0.3268058E-01 (-0.2435796E-04)
number of electron 674.0000009 magnetization 0.0381037
augmentation part 200.0825952 magnetization 0.0179081
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.238056 electrons x Angstroem
Tr[quadrupol] -14396.668139
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001658 eV
added-field ion interaction -20.468974 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11704E-01 rms(broyden)= 0.11704E-01
rms(prec ) = 0.15601E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2016
14.9766 8.5632 2.6421 2.0975 2.0975 1.5062 1.5062 1.3195 1.3195 1.2538
1.2538 0.9370 0.9370 0.8567 0.7561 0.7561 0.5309 0.5309 0.6244 0.6244
0.5539 0.5539 0.0529 0.4161 0.4161 0.3622 0.3622 0.1482 0.2936 0.2936
0.1688 0.1689 0.3185 0.1954 0.2028 0.2951 0.2827 0.2750 0.2345 0.2539
0.2478 0.2404 0.2442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.18167206
Ewald energy TEWEN = 353146.08783237
-Hartree energ DENC = -403106.85723831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.55653759
PAW double counting = 60679.05177149 -59057.03168821
entropy T*S EENTRO = -0.00156374
eigenvalues EBANDS = -2463.29773468
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.35977812 eV
energy without entropy = -414.35821438 energy(sigma->0) = -414.35925688
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9964
total energy-change (2. order) :-0.1516067E-01 (-0.1330049E-04)
number of electron 674.0000009 magnetization 0.0414303
augmentation part 200.0819705 magnetization 0.0319466
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.243045 electrons x Angstroem
Tr[quadrupol] -14396.645183
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001728 eV
added-field ion interaction -20.897944 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69044E-02 rms(broyden)= 0.69041E-02
rms(prec ) = 0.89943E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2090
15.1873 8.8252 2.5297 2.1698 2.1698 1.5069 1.5069 1.3048 1.3048 1.2807
1.2807 1.1166 1.0017 1.0017 0.7563 0.7563 0.7331 0.5355 0.5355 0.5913
0.5913 0.5580 0.5580 0.0579 0.1412 0.3881 0.3762 0.3762 0.3467 0.2971
0.2971 0.1689 0.1689 0.3157 0.1954 0.2028 0.2906 0.2813 0.2702 0.2347
0.2539 0.2397 0.2440 0.2483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.75263148
Ewald energy TEWEN = 353146.08783237
-Hartree energ DENC = -403107.23612803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.54298634
PAW double counting = 60679.46576594 -59057.45606517
entropy T*S EENTRO = -0.00161377
eigenvalues EBANDS = -2462.48098128
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.37493880 eV
energy without entropy = -414.37332503 energy(sigma->0) = -414.37440088
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10043
total energy-change (2. order) :-0.4484441E-02 (-0.1137422E-04)
number of electron 674.0000009 magnetization 0.0398221
augmentation part 200.0807236 magnetization 0.0308171
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.251479 electrons x Angstroem
Tr[quadrupol] -14396.646345
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001850 eV
added-field ion interaction -21.623065 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55880E-02 rms(broyden)= 0.55870E-02
rms(prec ) = 0.76669E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1466
11.6514 7.7622 2.4922 2.4922 1.5327 1.5327 1.5373 1.5373 1.3758 1.3758
0.9421 0.9421 0.8964 0.8964 0.7960 0.6240 0.6240 0.5452 0.5452 0.5144
0.0506 0.4279 0.4128 0.1404 0.3700 0.2945 0.2945 0.1691 0.1684 0.3360
0.2006 0.3026 0.3026 0.2854 0.2725 0.2625 0.2306 0.2352 0.2481 0.2441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.02738828
Ewald energy TEWEN = 353146.08783237
-Hartree energ DENC = -403108.48633868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.54448452
PAW double counting = 60679.65584245 -59057.65450890
entropy T*S EENTRO = -0.00169247
eigenvalues EBANDS = -2460.50306413
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.37942324 eV
energy without entropy = -414.37773077 energy(sigma->0) = -414.37885908
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8517
total energy-change (2. order) :-0.1310291E-02 (-0.4355191E-05)
number of electron 674.0000009 magnetization 0.0320937
augmentation part 200.0801141 magnetization 0.0243864
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.256478 electrons x Angstroem
Tr[quadrupol] -14396.708415
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001924 eV
added-field ion interaction -21.287676 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83844E-02 rms(broyden)= 0.83842E-02
rms(prec ) = 0.12287E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1469
11.8254 7.9459 2.9784 2.1976 1.5360 1.5360 1.5041 1.5041 1.3779 1.3779
0.9634 0.9634 0.9851 0.8477 0.8477 0.6841 0.6841 0.5524 0.5524 0.0494
0.5025 0.5025 0.4097 0.1413 0.3806 0.3581 0.2920 0.2920 0.1692 0.1684
0.2008 0.3185 0.3012 0.3012 0.2314 0.2349 0.2443 0.2481 0.2616 0.2705
0.2819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.36270319
Ewald energy TEWEN = 353146.08783237
-Hartree energ DENC = -403109.67482828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.54879084
PAW double counting = 60679.61974640 -59057.62089661
entropy T*S EENTRO = -0.00169291
eigenvalues EBANDS = -2459.65302185
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.38073353 eV
energy without entropy = -414.37904062 energy(sigma->0) = -414.38016923
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7591
total energy-change (2. order) :-0.1153084E-02 (-0.2597142E-05)
number of electron 674.0000009 magnetization 0.0103115
augmentation part 200.0801437 magnetization 0.0041792
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.259832 electrons x Angstroem
Tr[quadrupol] -14396.766411
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001975 eV
added-field ion interaction -20.790870 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89839E-02 rms(broyden)= 0.89838E-02
rms(prec ) = 0.13342E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1505
12.0048 7.9848 3.2550 2.0565 2.0565 1.5500 1.5500 1.4323 1.4323 1.0758
1.0758 1.0032 1.0032 0.8677 0.8677 0.7012 0.5548 0.5548 0.6259 0.6259
0.5430 0.0484 0.4264 0.4132 0.1418 0.3715 0.2914 0.2914 0.1692 0.1683
0.2001 0.3299 0.3084 0.3032 0.2236 0.2928 0.2739 0.2349 0.2614 0.2578
0.2489 0.2439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.85945855
Ewald energy TEWEN = 353146.08783237
-Hartree energ DENC = -403110.57892010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.55228422
PAW double counting = 60679.29603992 -59057.29736515
entropy T*S EENTRO = -0.00169412
eigenvalues EBANDS = -2459.25015563
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.38188661 eV
energy without entropy = -414.38019250 energy(sigma->0) = -414.38132191
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6639
total energy-change (2. order) :-0.6994095E-03 (-0.1162669E-05)
number of electron 674.0000009 magnetization -0.0143884
augmentation part 200.0804779 magnetization -0.0162039
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.262072 electrons x Angstroem
Tr[quadrupol] -14396.792036
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002009 eV
added-field ion interaction -20.970041 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76378E-02 rms(broyden)= 0.76377E-02
rms(prec ) = 0.11331E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1789
12.7533 7.9966 3.4468 2.3676 2.3676 1.5290 1.5290 1.5004 1.5004 1.1870
1.1870 0.9673 0.9673 0.8785 0.8785 0.6883 0.6883 0.6750 0.5567 0.5567
0.5343 0.5343 0.0486 0.3999 0.3999 0.1412 0.3644 0.2926 0.2926 0.1692
0.1685 0.2012 0.3235 0.2169 0.3015 0.2987 0.2313 0.2780 0.2733 0.2645
0.2440 0.2440 0.2507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.68025359
Ewald energy TEWEN = 353146.08783237
-Hartree energ DENC = -403111.30779564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.55403747
PAW double counting = 60678.90362589 -59056.90600626
entropy T*S EENTRO = -0.00167519
eigenvalues EBANDS = -2458.34349158
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.38258602 eV
energy without entropy = -414.38091084 energy(sigma->0) = -414.38202763
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7027
total energy-change (2. order) :-0.1061183E-03 (-0.1645914E-05)
number of electron 674.0000009 magnetization -0.0127911
augmentation part 200.0812180 magnetization -0.0097197
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.263227 electrons x Angstroem
Tr[quadrupol] -14396.824357
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002027 eV
added-field ion interaction -21.062470 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36689E-02 rms(broyden)= 0.36686E-02
rms(prec ) = 0.52366E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1756
12.7658 7.9796 3.7640 2.4420 2.4420 1.5277 1.5277 1.3532 1.3532 1.3801
1.3801 0.9379 0.9379 0.9233 0.9233 0.7423 0.7070 0.7070 0.5640 0.5640
0.5363 0.5363 0.0501 0.4101 0.3968 0.3968 0.1413 0.3456 0.2891 0.2891
0.1683 0.1693 0.3209 0.1933 0.2030 0.3011 0.2921 0.2305 0.2734 0.2725
0.2433 0.2433 0.2528 0.2502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.58780643
Ewald energy TEWEN = 353146.08783237
-Hartree energ DENC = -403111.94782687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.55516050
PAW double counting = 60678.34865098 -59056.35162405
entropy T*S EENTRO = -0.00164992
eigenvalues EBANDS = -2457.61167490
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.38269214 eV
energy without entropy = -414.38104222 energy(sigma->0) = -414.38214217
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6391
total energy-change (2. order) : 0.8067369E-04 (-0.5481077E-06)
number of electron 674.0000009 magnetization -0.0020129
augmentation part 200.0812625 magnetization 0.0008405
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.264855 electrons x Angstroem
Tr[quadrupol] -14396.847227
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002052 eV
added-field ion interaction -21.192740 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30003E-02 rms(broyden)= 0.30001E-02
rms(prec ) = 0.42593E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0018
10.2845 3.8486 2.4200 2.4200 1.7344 1.7344 1.3956 1.3956 1.3912 1.0259
1.0259 0.8554 0.8554 0.8024 0.8024 0.5983 0.5983 0.5844 0.5212 0.5212
0.0467 0.4374 0.4374 0.1390 0.3699 0.3437 0.1692 0.2713 0.2713 0.1900
0.2003 0.3016 0.3016 0.2267 0.2835 0.2756 0.2429 0.2429 0.2570 0.2507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.45751171
Ewald energy TEWEN = 353146.08783237
-Hartree energ DENC = -403112.52615522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.55668372
PAW double counting = 60678.13150048 -59056.13589637
entropy T*S EENTRO = -0.00165172
eigenvalues EBANDS = -2456.90306975
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.38261147 eV
energy without entropy = -414.38095975 energy(sigma->0) = -414.38206089
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5741
total energy-change (2. order) :-0.4807991E-04 (-0.2507209E-06)
number of electron 674.0000009 magnetization -0.0019573
augmentation part 200.0811598 magnetization -0.0013101
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.265789 electrons x Angstroem
Tr[quadrupol] -14396.855815
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002067 eV
added-field ion interaction -21.267521 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33407E-02 rms(broyden)= 0.33405E-02
rms(prec ) = 0.48970E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0063
10.3278 4.0651 2.4816 2.4816 1.6980 1.6980 1.6333 1.4064 1.4064 1.0906
0.9398 0.9398 0.7812 0.7812 0.7824 0.7824 0.6699 0.6699 0.5455 0.5455
0.0494 0.4535 0.4353 0.1313 0.3770 0.3562 0.1693 0.1746 0.2008 0.2671
0.2671 0.3075 0.3029 0.2824 0.2824 0.2276 0.2686 0.2370 0.2455 0.2455
0.2501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.38271607
Ewald energy TEWEN = 353146.08783237
-Hartree energ DENC = -403112.80199546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.55760667
PAW double counting = 60678.04014287 -59056.04447924
entropy T*S EENTRO = -0.00166054
eigenvalues EBANDS = -2456.55345560
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.38265955 eV
energy without entropy = -414.38099901 energy(sigma->0) = -414.38210604
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5701
total energy-change (2. order) :-0.3698501E-04 (-0.2665180E-06)
number of electron 674.0000009 magnetization -0.0020674
augmentation part 200.0813183 magnetization -0.0014820
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.267052 electrons x Angstroem
Tr[quadrupol] -14396.833714
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002086 eV
added-field ion interaction -22.165363 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28473E-02 rms(broyden)= 0.28471E-02
rms(prec ) = 0.41614E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0149
10.4513 4.2250 2.5570 2.5570 1.6931 1.6931 1.8105 1.4359 1.4359 1.2118
0.9840 0.9840 0.8724 0.8724 0.7970 0.7970 0.6557 0.6557 0.5351 0.5351
0.0496 0.4550 0.4370 0.4370 0.1345 0.3734 0.3395 0.1686 0.1731 0.2624
0.2624 0.1948 0.2008 0.3019 0.2951 0.2897 0.2268 0.2733 0.2425 0.2536
0.2487 0.2487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.48485441
Ewald energy TEWEN = 353146.08783237
-Hartree energ DENC = -403113.21671655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.55853713
PAW double counting = 60677.89476237 -59055.89950113
entropy T*S EENTRO = -0.00165423
eigenvalues EBANDS = -2455.24144422
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.38269653 eV
energy without entropy = -414.38104231 energy(sigma->0) = -414.38214512
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5546
total energy-change (2. order) :-0.1123372E-03 (-0.2292828E-06)
number of electron 674.0000009 magnetization -0.0052259
augmentation part 200.0814917 magnetization -0.0046776
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.267667 electrons x Angstroem
Tr[quadrupol] -14396.886556
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002096 eV
added-field ion interaction -21.417736 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23534E-02 rms(broyden)= 0.23531E-02
rms(prec ) = 0.34679E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0236
10.7011 4.4005 2.6549 2.6549 1.6810 1.6810 1.7860 1.4406 1.4406 1.4894
1.0008 1.0008 0.8777 0.8777 0.8142 0.8142 0.6447 0.6447 0.5953 0.5329
0.5329 0.0644 0.4435 0.4435 0.1128 0.3809 0.3531 0.1684 0.1717 0.1841
0.3300 0.2008 0.2576 0.2576 0.3029 0.2934 0.2934 0.2267 0.2733 0.2426
0.2497 0.2497 0.2472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.23247189
Ewald energy TEWEN = 353146.08783237
-Hartree energ DENC = -403113.47433897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.55877188
PAW double counting = 60677.79563871 -59055.80052268
entropy T*S EENTRO = -0.00165419
eigenvalues EBANDS = -2455.73164119
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.38280887 eV
energy without entropy = -414.38115468 energy(sigma->0) = -414.38225747
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6188
total energy-change (2. order) :-0.1038943E-03 (-0.3468013E-06)
number of electron 674.0000009 magnetization -0.0033674
augmentation part 200.0817622 magnetization -0.0022378
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.266523 electrons x Angstroem
Tr[quadrupol] -14397.462305
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002078 eV
added-field ion interaction -10.193351 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41653E-03 rms(broyden)= 0.41463E-03
rms(prec ) = 0.46503E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0281
10.6873 4.4312 2.8146 2.8146 1.6727 1.6727 1.8042 1.8042 1.3989 1.3989
1.0277 1.0277 0.9085 0.9085 0.8631 0.8631 0.6659 0.6659 0.5777 0.5568
0.4976 0.4976 0.0945 0.0945 0.4350 0.4350 0.3690 0.1684 0.1716 0.1767
0.3430 0.2008 0.2488 0.2488 0.3126 0.3126 0.2269 0.2862 0.2862 0.2641
0.2641 0.2425 0.2474 0.2474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.45687418
Ewald energy TEWEN = 353146.08783237
-Hartree energ DENC = -403113.62858278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.55865746
PAW double counting = 60677.78614895 -59055.79101549
entropy T*S EENTRO = -0.00164280
eigenvalues EBANDS = -2466.80181796
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.38291276 eV
energy without entropy = -414.38126996 energy(sigma->0) = -414.38236516
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4474
total energy-change (2. order) :-0.1445965E-03 (-0.1552100E-06)
number of electron 674.0000009 magnetization -0.0015937
augmentation part 200.0818247 magnetization -0.0009583
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.266842 electrons x Angstroem
Tr[quadrupol] -14397.711821
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002083 eV
added-field ion interaction -5.428625 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36934E-03 rms(broyden)= 0.36800E-03
rms(prec ) = 0.45289E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0576
10.3766 4.7886 3.6650 2.7587 2.2467 1.7158 1.3408 1.1690 1.1690 0.9787
0.9787 0.8923 0.8923 0.7801 0.6983 0.6022 0.6022 0.5050 0.5050 0.5401
0.0529 0.4255 0.1185 0.3783 0.3783 0.3486 0.1676 0.1722 0.1768 0.2112
0.2112 0.3229 0.3110 0.2979 0.2761 0.2678 0.2402 0.2443 0.2480 0.2480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.22159532
Ewald energy TEWEN = 353146.08783237
-Hartree energ DENC = -403113.72600773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.55847185
PAW double counting = 60677.83214676 -59055.83693495
entropy T*S EENTRO = -0.00164102
eigenvalues EBANDS = -2471.46915328
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.38305736 eV
energy without entropy = -414.38141634 energy(sigma->0) = -414.38251036
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4691
total energy-change (2. order) :-0.1320236E-03 (-0.1802218E-06)
number of electron 674.0000009 magnetization -0.0004163
augmentation part 200.0818416 magnetization -0.0003139
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.267517 electrons x Angstroem
Tr[quadrupol] -14397.797380
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002094 eV
added-field ion interaction -3.846022 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76130E-03 rms(broyden)= 0.76065E-03
rms(prec ) = 0.10936E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0664
10.4777 5.0690 3.6620 2.9429 2.1235 2.1235 1.2433 1.2433 1.0969 1.0969
0.8913 0.8913 0.8524 0.8524 0.6166 0.6166 0.7174 0.0274 0.5718 0.5718
0.5298 0.4523 0.1316 0.3980 0.3846 0.3846 0.1676 0.1723 0.1767 0.2151
0.2151 0.3533 0.3202 0.3115 0.2955 0.2778 0.2684 0.2404 0.2443 0.2487
0.2474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.80418831
Ewald energy TEWEN = 353146.08783237
-Hartree energ DENC = -403113.78544248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.55830645
PAW double counting = 60677.87067117 -59055.87520022
entropy T*S EENTRO = -0.00164317
eigenvalues EBANDS = -2472.99253513
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.38318938 eV
energy without entropy = -414.38154622 energy(sigma->0) = -414.38264166
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3573
total energy-change (2. order) :-0.7299294E-04 (-0.8660608E-07)
number of electron 674.0000009 magnetization -0.0007763
augmentation part 200.0817971 magnetization -0.0008594
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.267911 electrons x Angstroem
Tr[quadrupol] -14397.841170
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002100 eV
added-field ion interaction -3.052334 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67574E-03 rms(broyden)= 0.67504E-03
rms(prec ) = 0.98414E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0789
10.5402 5.2330 3.7860 3.1820 2.1506 2.1506 1.2930 1.2930 1.2434 1.2434
0.8936 0.8936 0.7942 0.7942 0.7045 0.7045 0.6750 0.6750 0.0300 0.4954
0.4954 0.5423 0.4529 0.3985 0.3918 0.3918 0.1307 0.3537 0.1676 0.1722
0.1760 0.2149 0.2149 0.3191 0.3108 0.2842 0.2734 0.2667 0.2399 0.2443
0.2487 0.2471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.59786944
Ewald energy TEWEN = 353146.08783237
-Hartree energ DENC = -403113.83308116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.55822533
PAW double counting = 60677.90929400 -59055.91404203
entropy T*S EENTRO = -0.00164498
eigenvalues EBANDS = -2473.73834868
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.38326238 eV
energy without entropy = -414.38161740 energy(sigma->0) = -414.38271405
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3461
total energy-change (2. order) :-0.4232467E-04 (-0.6948687E-07)
number of electron 674.0000009 magnetization -0.0011477
augmentation part 200.0817997 magnetization -0.0010418
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.268315 electrons x Angstroem
Tr[quadrupol] -14397.804635
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002106 eV
added-field ion interaction -3.857493 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53078E-03 rms(broyden)= 0.52988E-03
rms(prec ) = 0.76799E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0826
10.5297 5.4831 3.9667 3.3100 2.2268 2.2268 1.3427 1.3427 1.1410 1.1410
0.8880 0.8880 0.8727 0.7990 0.7990 0.6699 0.6699 0.7223 0.0326 0.5016
0.5016 0.5703 0.5452 0.1302 0.3911 0.3911 0.3968 0.1676 0.1720 0.1753
0.2154 0.2154 0.3571 0.3377 0.3172 0.3127 0.2827 0.2724 0.2637 0.2496
0.2471 0.2437 0.2407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.79270416
Ewald energy TEWEN = 353146.08783237
-Hartree energ DENC = -403113.88922239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.55822231
PAW double counting = 60677.90418789 -59055.90904630
entropy T*S EENTRO = -0.00164457
eigenvalues EBANDS = -2472.87697149
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.38330470 eV
energy without entropy = -414.38166013 energy(sigma->0) = -414.38275651
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3078
total energy-change (2. order) :-0.3205598E-04 (-0.3709615E-07)
number of electron 674.0000009 magnetization -0.0017391
augmentation part 200.0818189 magnetization -0.0015311
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.268596 electrons x Angstroem
Tr[quadrupol] -14397.767486
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002111 eV
added-field ion interaction -4.662919 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38455E-03 rms(broyden)= 0.38332E-03
rms(prec ) = 0.56209E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0788
10.5321 5.5086 4.0070 3.3319 2.3247 2.3247 1.2893 1.2893 1.1244 1.1244
0.9589 0.9589 0.9284 0.8098 0.8098 0.6807 0.6807 0.7232 0.0321 0.5127
0.5127 0.5597 0.5597 0.5446 0.1314 0.3894 0.3894 0.3987 0.3574 0.1675
0.1711 0.1756 0.2155 0.2155 0.3183 0.3157 0.3019 0.2784 0.2683 0.2644
0.2496 0.2444 0.2444 0.2412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.98727398
Ewald energy TEWEN = 353146.08783237
-Hartree energ DENC = -403113.93571497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.55826368
PAW double counting = 60677.89682428 -59055.90156789
entropy T*S EENTRO = -0.00164330
eigenvalues EBANDS = -2472.02523822
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.38333676 eV
energy without entropy = -414.38169346 energy(sigma->0) = -414.38278899
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 75) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2801
total energy-change (2. order) :-0.2265085E-04 (-0.2374436E-07)
number of electron 674.0000009 magnetization -0.0013727
augmentation part 200.0818405 magnetization -0.0010480
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.268710 electrons x Angstroem
Tr[quadrupol] -14397.728299
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002112 eV
added-field ion interaction -5.466625 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26273E-03 rms(broyden)= 0.26092E-03
rms(prec ) = 0.38505E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0034
8.9415 4.6909 3.5193 2.0502 2.0502 1.3178 1.3178 1.3240 1.3240 1.1865
1.1865 0.7672 0.7672 0.7501 0.7501 0.0157 0.6661 0.5775 0.5775 0.5893
0.5538 0.1426 0.4171 0.3927 0.3927 0.1666 0.1744 0.1744 0.3457 0.3457
0.3128 0.3128 0.2767 0.2739 0.2624 0.2541 0.2393 0.2393 0.2471 0.2442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.18356609
Ewald energy TEWEN = 353146.08783237
-Hartree energ DENC = -403113.94583753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.55825874
PAW double counting = 60677.89576101 -59055.90036669
entropy T*S EENTRO = -0.00164273
eigenvalues EBANDS = -2471.21156398
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.38335941 eV
energy without entropy = -414.38171668 energy(sigma->0) = -414.38281183
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 76) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3555
total energy-change (2. order) :-0.2619055E-04 (-0.5856690E-07)
number of electron 674.0000009 magnetization -0.0012010
augmentation part 200.0818695 magnetization -0.0009775
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.268767 electrons x Angstroem
Tr[quadrupol] -14397.689402
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002113 eV
added-field ion interaction -6.269692 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16429E-03 rms(broyden)= 0.16134E-03
rms(prec ) = 0.21942E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0048
9.4413 4.6729 3.5046 2.1300 2.1300 1.4333 1.3103 1.3103 1.2291 1.2291
1.1467 0.7887 0.7887 0.7587 0.7587 0.6685 0.5760 0.5760 0.0151 0.5814
0.5814 0.1421 0.4466 0.1662 0.1744 0.1744 0.3929 0.3929 0.3552 0.3453
0.3453 0.3115 0.3115 0.2244 0.2775 0.2726 0.2590 0.2384 0.2462 0.2462
0.2417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.38049850
Ewald energy TEWEN = 353146.08783237
-Hartree energ DENC = -403113.95108130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.55821154
PAW double counting = 60677.89218522 -59055.89665213
entropy T*S EENTRO = -0.00164107
eigenvalues EBANDS = -2470.40337204
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.38338560 eV
energy without entropy = -414.38174453 energy(sigma->0) = -414.38283858
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 77) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2716
total energy-change (2. order) :-0.7721181E-05 (-0.2103775E-07)
number of electron 674.0000009 magnetization -0.0012010
augmentation part 200.0818695 magnetization -0.0009775
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.268850 electrons x Angstroem
Tr[quadrupol] -14397.648886
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002115 eV
added-field ion interaction -7.073759 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.57643015
Ewald energy TEWEN = 353146.08783237
-Hartree energ DENC = -403113.95378309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.55821207
PAW double counting = 60677.89295711 -59055.89743244
entropy T*S EENTRO = -0.00164159
eigenvalues EBANDS = -2469.59660122
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.38339332 eV
energy without entropy = -414.38175173 energy(sigma->0) = -414.38284612
--------------------------------------------------------------------------------------------------------
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 -73.7908 2 -73.7796 3 -73.7850 4 -73.7919 5 -73.7907
6 -73.7924 7 -73.7894 8 -73.7932 9 -73.7966 10 -73.7801
11 -73.7892 12 -73.7773 13 -73.7930 14 -73.7863 15 -73.7954
16 -73.7855 17 -74.3026 18 -74.3156 19 -74.2994 20 -74.3037
21 -74.2992 22 -74.3125 23 -74.2997 24 -74.3226 25 -74.3077
26 -74.3020 27 -74.3062 28 -74.3006 29 -74.3145 30 -74.3086
31 -74.3082 32 -74.3157 33 -74.3259 34 -74.3001 35 -74.3318
36 -74.3072 37 -74.2980 38 -74.2921 39 -74.3035 40 -74.3040
41 -74.3067 42 -74.3051 43 -74.3089 44 -74.3051 45 -74.2944
46 -74.3048 47 -74.3294 48 -74.2950 49 -73.8117 50 -73.7684
51 -73.8219 52 -73.7854 53 -73.8384 54 -73.7641 55 -73.8034
56 -73.7926 57 -73.7866 58 -73.7872 59 -73.7859 60 -73.7947
61 -73.8001 62 -73.8449 63 -73.7736 64 -73.7889 65 -37.7090
66 -38.1453 67 -38.9651 68 -39.6384 69 -75.4798 70 -76.0404
71 -76.6746 72 -76.8475 73 -95.1300
E-fermi : -0.1387 XC(G=0): -5.1478 alpha+bet : -5.3943
Fermi energy: -0.1387153397
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.3209 1.00000
2 -20.4655 1.00000
3 -20.2918 1.00000
4 -18.5418 1.00000
5 -11.6152 1.00000
6 -9.7375 1.00000
7 -8.3889 1.00000
8 -8.2294 1.00000
9 -7.9837 1.00000
10 -7.8994 1.00000
11 -7.8979 1.00000
12 -7.8947 1.00000
13 -7.8937 1.00000
14 -7.8893 1.00000
15 -7.8515 1.00000
16 -7.2986 1.00000
17 -7.2206 1.00000
18 -7.1686 1.00000
19 -6.9675 1.00000
20 -6.9653 1.00000
21 -6.9637 1.00000
22 -6.8258 1.00000
23 -6.8241 1.00000
24 -6.8237 1.00000
25 -6.8157 1.00000
26 -6.8072 1.00000
27 -6.8045 1.00000
28 -6.8025 1.00000
29 -6.8015 1.00000
30 -6.7969 1.00000
31 -6.3665 1.00000
32 -6.3625 1.00000
33 -6.3607 1.00000
34 -6.3532 1.00000
35 -6.0729 1.00000
36 -6.0665 1.00000
37 -6.0637 1.00000
38 -6.0610 1.00000
39 -6.0601 1.00000
40 -6.0564 1.00000
41 -6.0535 1.00000
42 -6.0509 1.00000
43 -6.0507 1.00000
44 -6.0493 1.00000
45 -6.0472 1.00000
46 -6.0446 1.00000
47 -6.0441 1.00000
48 -6.0394 1.00000
49 -6.0384 1.00000
50 -5.9604 1.00000
51 -5.9563 1.00000
52 -5.9540 1.00000
53 -5.8993 1.00000
54 -5.8938 1.00000
55 -5.8931 1.00000
56 -5.8901 1.00000
57 -5.8893 1.00000
58 -5.8851 1.00000
59 -5.7233 1.00000
60 -5.7152 1.00000
61 -5.7047 1.00000
62 -5.6969 1.00000
63 -5.6957 1.00000
64 -5.6900 1.00000
65 -5.5778 1.00000
66 -5.5767 1.00000
67 -5.5710 1.00000
68 -5.5695 1.00000
69 -5.5679 1.00000
70 -5.5650 1.00000
71 -5.5514 1.00000
72 -5.2417 1.00000
73 -5.2273 1.00000
74 -5.2260 1.00000
75 -5.2232 1.00000
76 -5.2212 1.00000
77 -5.2197 1.00000
78 -5.1785 1.00000
79 -5.1376 1.00000
80 -5.1247 1.00000
81 -5.0839 1.00000
82 -5.0729 1.00000
83 -5.0701 1.00000
84 -5.0611 1.00000
85 -5.0572 1.00000
86 -5.0547 1.00000
87 -5.0285 1.00000
88 -5.0226 1.00000
89 -5.0199 1.00000
90 -5.0161 1.00000
91 -5.0157 1.00000
92 -5.0143 1.00000
93 -4.9252 1.00000
94 -4.7414 1.00000
95 -4.6264 1.00000
96 -4.6196 1.00000
97 -4.6072 1.00000
98 -4.6061 1.00000
99 -4.6008 1.00000
100 -4.5787 1.00000
101 -4.5620 1.00000
102 -4.5567 1.00000
103 -4.5557 1.00000
104 -4.5506 1.00000
105 -4.5495 1.00000
106 -4.5475 1.00000
107 -4.5445 1.00000
108 -4.5439 1.00000
109 -4.5416 1.00000
110 -4.5368 1.00000
111 -4.5311 1.00000
112 -4.4664 1.00000
113 -4.4234 1.00000
114 -4.4152 1.00000
115 -4.4149 1.00000
116 -4.4138 1.00000
117 -4.4102 1.00000
118 -4.3933 1.00000
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spin component 2
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soft charge-density along one line, spin component 1
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soft charge-density along one line, 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) -37.73443
E6 (eV) : -19.9583
E8 (eV) : -17.7761
% 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 388776.50136388000.56619************ -495.40287 -155.27007 50.08065
Hartree399060.45021398463.98268************ -320.41461 -142.47558 61.97926
E(xc) -2988.56264 -2989.26049 -3007.31292 -0.80927 -0.11997 -0.06460
Local ************************805861.36226 797.44584 298.02180 -119.57537
n-local 309.31422 309.59120 244.76412 -0.01810 0.60113 0.07105
augment 3335.17560 3335.66254 3450.36325 0.83261 -0.62122 0.27103
Kinetic 9846.20336 9845.99869 10163.07371 22.48811 -4.19904 9.84671
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.62410 -39.36029 -26.57215 -0.10420 0.00503 -0.00783
-------------------------------------------------------------------------------------
Total -74.85883 -71.59434 -2.43630 4.01751 -4.05792 2.60090
in kB -38.78114 -37.08995 -1.26214 2.08130 -2.10223 1.34742
external pressure = -25.71 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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-.102E+03 -.586E+01 -.171E+04 0.105E+03 0.997E+01 0.172E+04 -.307E+01 -.418E+01 -.147E+02 -.132E-03 -.354E-04 -.165E-02
-----------------------------------------------------------------------------------------------
-.502E+02 -.160E+02 0.327E+00 -.398E-12 0.142E-13 0.148E-10 0.502E+02 0.160E+02 -.617E+00 0.677E-04 -.286E-03 0.294E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00189 6.36658 0.02000 0.003003 -0.003652 -0.004972
9.61852 8.76687 0.01505 0.004181 -0.002869 0.007411
8.23282 6.36725 0.02050 -0.001143 -0.003666 -0.023186
6.84468 8.76746 0.02605 -0.000304 -0.001372 -0.009634
12.38682 3.96490 0.02128 0.005636 -0.002388 -0.005024
11.00404 1.56256 0.03024 0.001368 -0.001052 -0.002590
9.61829 3.96479 0.02320 -0.001284 -0.003202 -0.015277
2.68940 1.56521 0.02151 -0.002767 0.004278 0.001405
15.15970 8.76671 0.03006 0.003148 -0.002476 -0.000812
13.77168 6.36778 0.01661 0.004131 -0.002047 -0.004330
12.38717 8.76600 0.02179 0.003065 -0.000703 0.005346
5.45872 6.36709 0.01635 0.002285 -0.005716 -0.012426
8.23097 1.56215 0.02646 0.001986 0.000892 -0.003715
6.84708 3.96352 0.02018 -0.002395 0.000719 -0.005796
5.45992 1.56340 0.02645 0.002444 -0.001660 -0.004500
4.07323 3.96385 0.01810 0.003783 0.000965 -0.014950
12.38789 7.16170 2.31777 0.002618 -0.002595 -0.002918
11.00447 4.75813 2.31778 -0.000389 0.000267 -0.015820
9.61924 7.16457 2.31414 -0.002107 -0.000178 -0.006986
13.77366 4.76049 2.30770 0.009601 0.003079 0.005406
11.00412 9.56093 2.32285 -0.000366 -0.000335 0.004133
4.07901 2.36237 2.32249 -0.005032 -0.000626 -0.019201
8.23572 9.56639 2.31434 -0.001923 0.001823 -0.004656
12.39411 2.35792 2.32198 0.002829 0.009252 0.004290
8.23315 4.75995 2.31125 -0.004456 0.007061 -0.010897
6.84373 7.16180 2.31183 0.003922 0.000438 -0.003036
5.45952 4.75855 2.30659 -0.004905 0.009961 0.000375
15.15990 7.15974 2.31558 0.004886 -0.004063 -0.001183
9.61963 2.35564 2.32088 -0.002239 0.004585 -0.004359
13.77303 9.56096 2.32626 0.005851 0.000963 -0.004390
6.84613 2.35945 2.32237 -0.000582 -0.001622 -0.007568
16.54740 9.55655 2.33314 0.002521 -0.003567 -0.000299
5.46315 3.15413 4.57769 -0.015672 -0.000615 -0.032823
4.06893 5.55325 4.55328 0.009608 0.007655 -0.003126
2.68497 3.15295 4.57529 0.018346 0.008756 0.012771
12.38466 5.55122 4.56992 0.001975 0.004423 -0.012176
6.84576 0.75612 4.58746 0.006264 0.008126 -0.010749
11.00247 7.95751 4.58181 0.002914 0.004868 -0.016717
4.07391 0.75978 4.58335 -0.001804 -0.003567 -0.013868
13.77458 7.96307 4.57651 -0.003244 -0.006962 -0.003526
9.62386 5.55409 4.56472 -0.004488 0.000472 -0.019901
8.24239 3.15064 4.56863 -0.015367 0.015118 0.011295
6.84742 5.55794 4.55235 -0.002690 -0.011203 0.001466
11.00835 3.14447 4.57780 -0.014339 0.023344 -0.002645
8.23100 7.97451 4.56059 0.007936 -0.013021 -0.007771
1.30157 0.75647 4.58753 0.001702 -0.002087 -0.019025
5.45979 7.95465 4.58712 0.001537 -0.009568 -0.009186
9.61987 0.75278 4.59051 -0.007903 0.006636 -0.009904
6.84695 3.93990 6.83696 0.009482 0.026761 0.071658
5.45441 1.54250 6.88753 0.018111 0.024869 -0.020007
4.04928 3.94434 6.84660 0.054636 0.012208 0.001051
8.23196 1.54686 6.88702 0.000371 0.023245 0.000201
5.45727 6.35476 6.84178 -0.015464 -0.016435 -0.002761
15.15470 8.75506 6.89217 0.002957 0.001686 -0.010741
13.75582 6.36051 6.84230 -0.004712 0.008559 -0.002231
12.38550 8.75515 6.88762 0.000875 0.010757 -0.012681
2.68033 1.54664 6.88758 0.005623 -0.000233 -0.017354
12.38057 3.95048 6.87934 -0.009898 0.005205 -0.020222
11.00066 1.54849 6.89432 -0.008447 0.012296 -0.027138
9.63073 3.94873 6.86620 -0.047379 -0.013799 0.004896
9.61822 8.76013 6.88253 -0.005405 -0.007103 -0.027148
8.24914 6.37809 6.81763 -0.038211 -0.067367 0.084030
6.84735 8.75975 6.88638 -0.000204 -0.008150 -0.030228
11.00387 6.35646 6.88078 0.000871 -0.004168 -0.043017
8.29193 3.72500 9.41665 -1.261110 3.071734 1.124208
8.16011 5.41847 8.68683 -0.854912 -0.542855 1.813073
5.56301 4.83494 9.56020 -0.756603 0.646406 -0.250077
4.70970 6.17838 9.53428 -0.031749 -0.858334 -0.163653
7.70867 4.92488 9.54155 1.754620 -0.713207 -4.394695
4.68411 5.22599 9.24458 0.785961 0.421362 0.421728
8.73389 3.40732 10.79753 -2.301358 -0.053636 2.648495
6.27972 4.72897 11.43044 2.636133 -1.950387 1.175588
7.72279 4.29171 11.68357 0.043672 -0.062284 -2.026927
-----------------------------------------------------------------------------------
total drift: -0.000152 -0.000132 0.004250
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -452.1178249431 eV
energy without entropy= -452.1161833539 energy(sigma->0) = -452.11727775
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.791
2 0.375 0.213 7.202 7.791
3 0.375 0.214 7.202 7.791
4 0.375 0.214 7.202 7.791
5 0.375 0.214 7.202 7.792
6 0.376 0.214 7.202 7.792
7 0.375 0.214 7.202 7.792
8 0.375 0.214 7.202 7.791
9 0.376 0.214 7.201 7.791
10 0.374 0.213 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.375 0.213 7.203 7.791
13 0.375 0.214 7.202 7.791
14 0.375 0.214 7.202 7.791
15 0.375 0.215 7.201 7.791
16 0.375 0.214 7.202 7.791
17 0.365 0.273 7.197 7.835
18 0.366 0.274 7.196 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 7.195 7.835
25 0.366 0.274 7.197 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 7.834
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 7.837
37 0.365 0.272 7.198 7.835
38 0.364 0.271 7.198 7.834
39 0.365 0.273 7.198 7.835
40 0.365 0.273 7.198 7.836
41 0.366 0.274 7.198 7.838
42 0.366 0.274 7.198 7.837
43 0.367 0.274 7.198 7.839
44 0.366 0.274 7.198 7.838
45 0.366 0.273 7.201 7.840
46 0.365 0.274 7.198 7.837
47 0.366 0.274 7.193 7.832
48 0.365 0.273 7.198 7.836
49 0.369 0.214 7.214 7.797
50 0.374 0.213 7.205 7.793
51 0.365 0.212 7.209 7.786
52 0.375 0.214 7.203 7.793
53 0.364 0.215 7.209 7.789
54 0.375 0.213 7.206 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 7.203 7.792
58 0.376 0.214 7.204 7.794
59 0.375 0.214 7.202 7.791
60 0.375 0.216 7.210 7.801
61 0.376 0.216 7.201 7.793
62 0.382 0.228 7.216 7.826
63 0.375 0.214 7.205 7.793
64 0.375 0.215 7.203 7.793
65 0.812 0.385 0.179 1.376
66 1.075 0.568 0.266 1.909
67 1.113 0.610 0.324 2.047
68 1.151 0.595 0.332 2.078
69 0.154 0.617 0.000 0.771
70 0.148 0.635 0.000 0.783
71 0.157 0.611 0.000 0.768
72 0.157 0.613 0.000 0.770
73 0.538 0.656 0.074 1.267
--------------------------------------------------
tot 28.99 20.90 462.02 511.91
magnetization (x)
# of ion s p d tot
------------------------------------------
1 -0.000 0.000 -0.000 -0.000
2 -0.000 0.000 -0.000 -0.000
3 -0.000 0.000 -0.000 -0.000
4 -0.000 0.000 -0.000 -0.000
5 -0.000 0.000 -0.000 -0.000
6 0.000 0.000 -0.000 -0.000
7 -0.000 0.000 -0.000 -0.000
8 -0.000 0.000 -0.000 -0.000
9 -0.000 0.000 -0.000 -0.000
10 -0.000 0.000 -0.000 -0.000
11 -0.000 0.000 -0.000 -0.000
12 -0.000 0.000 -0.000 -0.000
13 0.000 0.000 -0.000 -0.000
14 -0.000 0.000 -0.000 -0.000
15 -0.000 0.000 -0.000 -0.000
16 -0.000 0.000 -0.000 -0.000
17 -0.000 0.000 -0.000 -0.000
18 0.000 0.000 -0.000 -0.000
19 0.000 0.000 -0.000 -0.000
20 -0.000 0.000 -0.000 -0.000
21 -0.000 0.000 -0.000 -0.000
22 -0.000 0.000 -0.000 -0.000
23 0.000 0.000 -0.000 -0.000
24 -0.000 0.000 -0.000 -0.000
25 0.000 0.000 -0.000 -0.000
26 0.000 0.000 -0.000 -0.000
27 0.000 0.000 -0.000 -0.000
28 -0.000 0.000 -0.000 -0.000
29 -0.000 0.000 -0.000 -0.000
30 -0.000 0.000 -0.000 -0.000
31 0.000 0.000 -0.000 -0.000
32 -0.000 0.000 -0.000 -0.000
33 -0.000 0.000 -0.000 -0.000
34 -0.000 0.000 -0.000 -0.000
35 -0.000 0.000 -0.000 -0.000
36 -0.000 0.000 -0.000 -0.000
37 -0.000 0.000 -0.000 -0.000
38 -0.000 0.000 -0.000 -0.000
39 -0.000 0.000 -0.000 -0.000
40 -0.000 0.000 -0.000 -0.000
41 0.000 0.000 -0.000 -0.000
42 -0.000 0.000 -0.000 -0.000
43 0.000 0.000 -0.000 -0.000
44 -0.000 0.000 -0.000 -0.000
45 0.000 0.000 -0.000 -0.000
46 -0.000 0.000 -0.000 -0.000
47 -0.000 0.000 -0.000 -0.000
48 -0.000 0.000 -0.000 -0.000
49 0.000 0.000 -0.000 -0.000
50 0.000 0.000 -0.000 -0.000
51 0.000 0.000 -0.000 -0.000
52 0.000 0.000 -0.000 -0.000
53 0.000 0.000 -0.000 -0.000
54 -0.000 0.000 -0.000 -0.000
55 0.000 0.000 -0.000 -0.000
56 0.000 0.000 -0.000 -0.000
57 0.000 0.000 -0.000 -0.000
58 0.000 0.000 -0.000 -0.000
59 0.000 0.000 -0.000 -0.000
60 0.000 0.000 -0.000 -0.000
61 -0.000 0.000 -0.000 -0.000
62 -0.000 0.000 -0.000 -0.000
63 -0.000 0.000 -0.000 -0.000
64 -0.000 0.000 -0.000 -0.000
65 -0.000 0.000 0.000 -0.000
66 -0.000 0.000 0.000 -0.000
67 -0.000 0.000 0.000 -0.000
68 -0.000 0.000 0.000 0.000
69 0.000 0.000 -0.000 0.000
70 -0.000 0.000 -0.000 0.000
71 0.000 0.000 0.000 0.000
72 0.000 -0.000 0.000 -0.000
73 -0.000 -0.000 0.000 -0.000
--------------------------------------------------
tot -0.00 0.00 -0.00 -0.00
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 6516.676
User time (sec): 5342.310
System time (sec): 1174.365
Elapsed time (sec): 6522.546
Maximum memory used (kb): 219420.
Average memory used (kb): N/A
Minor page faults: 148893
Major page faults: 0
Voluntary context switches: 4093