./iterations/neb1_max2_image04_iter2_OUTCAR.out output for 564: 4940072_SO2_t_3991047
Status:
running
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.26 03:28:54
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.661 0.663 0.001- 3 2.77 10 2.77 2 2.77 11 2.77 7 2.77 5 2.77 19 2.80 17 2.80
18 2.81
2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 8 2.77 3 2.77 4 2.77 23 2.80 19 2.80
21 2.81
3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.77 14 2.77 19 2.79 26 2.80
25 2.80
4 0.161 0.913 0.001- 6 2.77 8 2.77 12 2.77 9 2.77 3 2.77 2 2.77 23 2.79 26 2.80
32 2.80
5 0.911 0.413 0.001- 7 2.77 6 2.77 1 2.77 8 2.77 16 2.77 10 2.77 20 2.79 18 2.80
24 2.81
6 0.911 0.163 0.001- 4 2.77 9 2.77 5 2.77 8 2.77 13 2.77 7 2.77 29 2.79 24 2.79
32 2.81
7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 3 2.77 6 2.77 13 2.77 25 2.79 18 2.79
29 2.81
8 0.161 0.163 0.001- 16 2.77 2 2.77 4 2.77 15 2.77 6 2.77 5 2.77 23 2.80 24 2.80
22 2.80
9 0.911 0.913 0.001- 13 2.77 6 2.77 12 2.77 10 2.77 4 2.77 11 2.77 28 2.79 30 2.80
32 2.80
10 0.910 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 20 2.80 17 2.80
28 2.80
11 0.661 0.913 0.001- 2 2.77 15 2.77 10 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80
30 2.80
12 0.161 0.663 0.001- 9 2.77 4 2.77 3 2.77 10 2.77 16 2.77 14 2.78 26 2.80 27 2.80
28 2.80
13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 31 2.80 29 2.80
30 2.80
14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 3 2.77 16 2.77 12 2.78 27 2.79 25 2.79
31 2.80
15 0.411 0.163 0.001- 11 2.77 2 2.77 13 2.77 8 2.77 16 2.77 14 2.77 22 2.79 31 2.80
21 2.80
16 0.161 0.413 0.001- 8 2.77 15 2.77 5 2.77 12 2.77 14 2.77 10 2.78 27 2.79 20 2.79
22 2.80
17 0.744 0.746 0.080- 19 2.77 36 2.77 21 2.77 40 2.77 30 2.77 38 2.77 20 2.77 28 2.77
18 2.77 1 2.80 10 2.80 11 2.80
18 0.745 0.495 0.080- 36 2.76 41 2.76 20 2.77 25 2.77 29 2.77 24 2.77 17 2.77 19 2.78
44 2.78 7 2.79 5 2.80 1 2.81
19 0.494 0.746 0.080- 45 2.76 21 2.77 17 2.77 41 2.77 38 2.77 23 2.77 25 2.78 26 2.78
18 2.78 3 2.79 1 2.80 2 2.80
20 0.994 0.496 0.079- 34 2.76 18 2.77 36 2.77 28 2.77 17 2.77 24 2.77 22 2.77 27 2.77
35 2.78 5 2.79 16 2.79 10 2.80
21 0.495 0.996 0.080- 19 2.77 23 2.77 30 2.77 39 2.77 17 2.77 31 2.77 22 2.77 38 2.77
37 2.77 11 2.80 15 2.80 2 2.81
22 0.245 0.246 0.080- 33 2.76 35 2.76 27 2.77 23 2.77 31 2.77 21 2.77 24 2.77 20 2.77
39 2.77 15 2.79 8 2.80 16 2.80
23 0.245 0.996 0.080- 45 2.76 24 2.77 22 2.77 21 2.77 39 2.77 19 2.77 32 2.78 26 2.78
46 2.78 4 2.79 8 2.80 2 2.80
24 0.995 0.245 0.080- 35 2.75 23 2.77 44 2.77 22 2.77 29 2.77 20 2.77 18 2.77 32 2.78
46 2.78 6 2.79 8 2.80 5 2.81
25 0.495 0.496 0.080- 43 2.76 41 2.76 18 2.77 31 2.77 42 2.77 27 2.77 26 2.77 19 2.78
29 2.78 7 2.79 14 2.79 3 2.80
26 0.244 0.746 0.080- 43 2.76 45 2.76 32 2.76 28 2.77 27 2.77 25 2.77 19 2.78 23 2.78
47 2.78 4 2.80 3 2.80 12 2.80
27 0.245 0.495 0.079- 34 2.76 43 2.76 22 2.77 31 2.77 28 2.77 26 2.77 20 2.77 25 2.77
33 2.78 14 2.79 16 2.79 12 2.80
28 0.994 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 2.77 30 2.77 24 2.77 32 2.77 18 2.77 31 2.77 25 2.78
48 2.78 6 2.79 13 2.80 7 2.81
30 0.744 0.996 0.080- 40 2.76 37 2.77 21 2.77 31 2.77 29 2.77 17 2.77 28 2.77 48 2.77
32 2.77 9 2.80 11 2.80 13 2.80
31 0.495 0.246 0.080- 33 2.76 42 2.76 22 2.77 30 2.77 21 2.77 27 2.77 25 2.77 29 2.77
37 2.78 13 2.80 15 2.80 14 2.80
32 0.995 0.995 0.080- 46 2.76 26 2.76 48 2.76 28 2.77 29 2.77 47 2.77 30 2.77 23 2.78
24 2.78 9 2.80 4 2.80 6 2.81
33 0.329 0.328 0.157- 31 2.76 22 2.76 37 2.77 39 2.77 49 2.77 43 2.77 34 2.78 27 2.78
51 2.78 42 2.78 35 2.78 50 2.82
34 0.078 0.578 0.157- 28 2.75 20 2.76 27 2.76 36 2.77 47 2.77 35 2.77 33 2.78 43 2.78
40 2.78 51 2.80 55 2.80 53 2.80
35 0.078 0.328 0.157- 24 2.75 51 2.76 44 2.76 22 2.76 46 2.77 39 2.77 36 2.77 34 2.77
20 2.78 33 2.78 58 2.81 57 2.82
36 0.828 0.578 0.157- 18 2.76 41 2.76 17 2.77 35 2.77 34 2.77 20 2.77 55 2.77 44 2.77
38 2.77 40 2.78 58 2.81 64 2.81
37 0.578 0.079 0.158- 40 2.77 33 2.77 30 2.77 42 2.77 21 2.77 38 2.77 48 2.77 39 2.77
31 2.78 52 2.80 50 2.80 56 2.80
38 0.578 0.829 0.158- 19 2.77 45 2.77 41 2.77 17 2.77 21 2.77 40 2.77 37 2.77 39 2.77
36 2.77 61 2.80 64 2.80 56 2.80
39 0.328 0.079 0.158- 45 2.76 33 2.77 35 2.77 21 2.77 23 2.77 46 2.77 37 2.77 22 2.77
38 2.77 50 2.80 57 2.80 61 2.80
40 0.828 0.829 0.158- 30 2.76 48 2.76 37 2.77 28 2.77 17 2.77 47 2.77 38 2.77 55 2.77
34 2.78 36 2.78 56 2.81 54 2.81
41 0.579 0.578 0.157- 18 2.76 36 2.76 25 2.76 62 2.77 42 2.77 19 2.77 38 2.77 43 2.78
44 2.78 45 2.79 60 2.81 64 2.81
42 0.579 0.328 0.157- 29 2.75 44 2.76 31 2.76 48 2.77 41 2.77 37 2.77 25 2.77 49 2.78
33 2.78 43 2.78 60 2.80 52 2.82
43 0.328 0.579 0.157- 25 2.76 26 2.76 27 2.76 47 2.77 33 2.77 34 2.78 41 2.78 42 2.78
45 2.79 62 2.79 49 2.80 53 2.80
44 0.829 0.327 0.158- 46 2.76 35 2.76 42 2.76 29 2.77 48 2.77 24 2.77 36 2.77 41 2.78
18 2.78 60 2.79 58 2.79 59 2.81
45 0.327 0.830 0.157- 23 2.76 46 2.76 39 2.76 26 2.76 19 2.76 62 2.77 47 2.77 38 2.77
43 2.79 41 2.79 61 2.81 63 2.82
46 0.078 0.078 0.158- 45 2.76 44 2.76 32 2.76 35 2.77 48 2.77 39 2.77 47 2.78 24 2.78
23 2.78 57 2.79 63 2.80 59 2.81
47 0.078 0.828 0.158- 43 2.77 53 2.77 45 2.77 40 2.77 34 2.77 48 2.77 32 2.77 46 2.78
28 2.78 26 2.78 63 2.80 54 2.80
48 0.829 0.078 0.158- 40 2.76 32 2.76 44 2.77 42 2.77 46 2.77 47 2.77 37 2.77 30 2.77
29 2.78 52 2.80 59 2.80 54 2.80
49 0.413 0.410 0.235- 66 2.74 52 2.76 33 2.77 50 2.77 42 2.78 60 2.78 53 2.78 43 2.80
51 2.80 62 2.81
50 0.412 0.160 0.237- 61 2.76 56 2.76 49 2.77 57 2.78 52 2.78 51 2.78 39 2.80 37 2.80
33 2.82
51 0.160 0.410 0.235- 57 2.75 58 2.76 35 2.76 50 2.78 33 2.78 55 2.79 53 2.79 34 2.80
49 2.80
52 0.662 0.161 0.237- 54 2.76 49 2.76 56 2.77 59 2.77 50 2.78 60 2.78 48 2.80 37 2.80
42 2.82
53 0.161 0.661 0.236- 47 2.77 54 2.78 63 2.78 49 2.78 55 2.79 51 2.79 62 2.79 43 2.80
34 2.80
54 0.911 0.911 0.237- 52 2.76 56 2.77 59 2.77 55 2.78 53 2.78 63 2.78 48 2.80 47 2.80
40 2.81
55 0.909 0.662 0.235- 64 2.75 56 2.76 36 2.77 58 2.77 40 2.77 54 2.78 51 2.79 53 2.79
34 2.80
56 0.661 0.912 0.237- 55 2.76 50 2.76 52 2.77 61 2.77 54 2.77 64 2.77 38 2.80 37 2.80
40 2.81
57 0.161 0.161 0.237- 51 2.75 63 2.76 61 2.77 59 2.77 50 2.78 58 2.78 46 2.79 39 2.80
35 2.82
58 0.911 0.411 0.237- 60 2.75 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.79 35 2.81
36 2.81
59 0.911 0.161 0.237- 60 2.76 57 2.77 63 2.77 52 2.77 58 2.77 54 2.77 48 2.80 46 2.81
44 2.81
60 0.663 0.411 0.237- 58 2.75 59 2.76 64 2.77 52 2.78 49 2.78 62 2.79 44 2.79 42 2.80
41 2.81
61 0.411 0.912 0.237- 62 2.75 50 2.76 57 2.77 56 2.77 63 2.77 64 2.77 38 2.80 39 2.80
45 2.81
62 0.412 0.663 0.235- 66 2.29 61 2.75 64 2.75 41 2.77 63 2.77 45 2.77 43 2.79 60 2.79
53 2.79 49 2.81
63 0.161 0.912 0.237- 57 2.76 59 2.77 62 2.77 61 2.77 54 2.78 53 2.78 47 2.80 46 2.80
45 2.82
64 0.661 0.662 0.237- 55 2.75 62 2.75 56 2.77 60 2.77 58 2.77 61 2.77 38 2.80 41 2.81
36 2.81
65 0.570 0.368 0.325- 71 1.36 66 1.89
66 0.453 0.554 0.305- 69 0.81 65 1.89 62 2.29 49 2.74
67 0.244 0.506 0.330- 70 0.94 68 1.55
68 0.104 0.645 0.329- 70 0.93 67 1.55
69 0.435 0.546 0.331- 66 0.81
70 0.154 0.554 0.318- 68 0.93 67 0.94
71 0.595 0.363 0.371- 65 1.36
72 0.340 0.477 0.391-
73 0.465 0.454 0.392-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6660
direct lattice vectors reciprocal lattice vectors
11.086898910 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000
5.543449090 9.601536320 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412180 0.000000000 0.000000000 0.034420550
length of vectors
11.086898910 11.086898913 29.052412180 0.104149999 0.104149999 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660688510 0.663052860 0.000720600
0.410919130 0.913074320 0.000549490
0.410910920 0.663152300 0.000815230
0.160750820 0.913087460 0.001022090
0.910627810 0.412928820 0.000755280
0.911056780 0.162709010 0.001076870
0.660966790 0.412946610 0.000879060
0.160966400 0.162926000 0.000688550
0.910766610 0.913044750 0.001156490
0.910463410 0.663222380 0.000619900
0.660668670 0.912999950 0.000787560
0.160735780 0.663144690 0.000675060
0.660967920 0.162721880 0.000950500
0.411129260 0.412810420 0.000780160
0.410986440 0.162789840 0.000888750
0.160868220 0.412844450 0.000604910
0.744289770 0.745840760 0.079791260
0.744670370 0.495447150 0.079855720
0.494436040 0.746116420 0.079716150
0.994259490 0.495696040 0.079374280
0.494539690 0.995730820 0.079970440
0.244684410 0.245819090 0.079806640
0.244592030 0.996188310 0.079701440
0.994917020 0.245312010 0.079899930
0.494624440 0.495668550 0.079694370
0.244248210 0.745750480 0.079752580
0.244544370 0.495461880 0.079410760
0.994486750 0.745604610 0.079822200
0.744945570 0.245193760 0.079964190
0.744324750 0.995664220 0.080125530
0.494604870 0.245622310 0.079954470
0.994870710 0.995010770 0.080446700
0.328568020 0.328095750 0.157485560
0.077732090 0.578071700 0.156758130
0.077562270 0.328033120 0.157290750
0.827843550 0.577965910 0.157305240
0.578114820 0.078594720 0.157937420
0.577937390 0.828552830 0.157755710
0.327785390 0.078898500 0.157750790
0.827664190 0.829197580 0.157598070
0.578662490 0.578209160 0.157292870
0.579403990 0.327916190 0.157383410
0.327996980 0.578528720 0.156903490
0.828884360 0.327308840 0.157727830
0.327169550 0.830142950 0.157164110
0.077858840 0.078406010 0.157960060
0.078432910 0.827741580 0.158266180
0.828505800 0.078082860 0.158115200
0.412712640 0.409578850 0.235466640
0.411665180 0.160275220 0.237014020
0.160020130 0.409632920 0.235275430
0.662000920 0.160620550 0.237111920
0.161489590 0.660736500 0.236036390
0.910899800 0.911455490 0.237325470
0.909413290 0.661929830 0.235447810
0.661132370 0.911541640 0.237087970
0.161118260 0.160655120 0.237000380
0.910783150 0.411076320 0.236775420
0.911446510 0.160982960 0.237383910
0.662813590 0.411044390 0.236649160
0.411311590 0.911887940 0.236932500
0.412029010 0.663401000 0.234989910
0.161464880 0.911875360 0.237173100
0.661333860 0.661658400 0.236904360
0.569571980 0.368449400 0.324550410
0.452656510 0.553958950 0.304632190
0.243989410 0.505549240 0.329764510
0.103962440 0.644546010 0.329239560
0.435069240 0.545628570 0.331124840
0.153595720 0.554043410 0.317796610
0.594742530 0.363359070 0.370516310
0.339747680 0.477291190 0.390967020
0.464559210 0.453811770 0.391663600
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065516 -0.017358332 0.000000000 0.333333333 -0.000000000 0.000000000
0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716666 0.034716666 0.034420550
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 -0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970587
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086898910 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000
5.543449090 9.601536320 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412180 0.000000000 0.000000000 0.034420550
length of vectors
11.086898910 11.086898913 29.052412180 0.104149999 0.104149999 0.034420550
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006552 -0.01735833 0.00000000 0.222
0.03006552 0.01735833 0.00000000 0.222
0.00000000 0.03471667 0.00000000 0.222
-0.03006552 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 -0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.66068851 0.66305286 0.00072060
0.41091913 0.91307432 0.00054949
0.41091092 0.66315230 0.00081523
0.16075082 0.91308746 0.00102209
0.91062781 0.41292882 0.00075528
0.91105678 0.16270901 0.00107687
0.66096679 0.41294661 0.00087906
0.16096640 0.16292600 0.00068855
0.91076661 0.91304475 0.00115649
0.91046341 0.66322238 0.00061990
0.66066867 0.91299995 0.00078756
0.16073578 0.66314469 0.00067506
0.66096792 0.16272188 0.00095050
0.41112926 0.41281042 0.00078016
0.41098644 0.16278984 0.00088875
0.16086822 0.41284445 0.00060491
0.74428977 0.74584076 0.07979126
0.74467037 0.49544715 0.07985572
0.49443604 0.74611642 0.07971615
0.99425949 0.49569604 0.07937428
0.49453969 0.99573082 0.07997044
0.24468441 0.24581909 0.07980664
0.24459203 0.99618831 0.07970144
0.99491702 0.24531201 0.07989993
0.49462444 0.49566855 0.07969437
0.24424821 0.74575048 0.07975258
0.24454437 0.49546188 0.07941076
0.99448675 0.74560461 0.07982220
0.74494557 0.24519376 0.07996419
0.74432475 0.99566422 0.08012553
0.49460487 0.24562231 0.07995447
0.99487071 0.99501077 0.08044670
0.32856802 0.32809575 0.15748556
0.07773209 0.57807170 0.15675813
0.07756227 0.32803312 0.15729075
0.82784355 0.57796591 0.15730524
0.57811482 0.07859472 0.15793742
0.57793739 0.82855283 0.15775571
0.32778539 0.07889850 0.15775079
0.82766419 0.82919758 0.15759807
0.57866249 0.57820916 0.15729287
0.57940399 0.32791619 0.15738341
0.32799698 0.57852872 0.15690349
0.82888436 0.32730884 0.15772783
0.32716955 0.83014295 0.15716411
0.07785884 0.07840601 0.15796006
0.07843291 0.82774158 0.15826618
0.82850580 0.07808286 0.15811520
0.41271264 0.40957885 0.23546664
0.41166518 0.16027522 0.23701402
0.16002013 0.40963292 0.23527543
0.66200092 0.16062055 0.23711192
0.16148959 0.66073650 0.23603639
0.91089980 0.91145549 0.23732547
0.90941329 0.66192983 0.23544781
0.66113237 0.91154164 0.23708797
0.16111826 0.16065512 0.23700038
0.91078315 0.41107632 0.23677542
0.91144651 0.16098296 0.23738391
0.66281359 0.41104439 0.23664916
0.41131159 0.91188794 0.23693250
0.41202901 0.66340100 0.23498991
0.16146488 0.91187536 0.23717310
0.66133386 0.66165840 0.23690436
0.56957198 0.36844940 0.32455041
0.45265651 0.55395895 0.30463219
0.24398941 0.50554924 0.32976451
0.10396244 0.64454601 0.32923956
0.43506924 0.54562857 0.33112484
0.15359572 0.55404341 0.31779661
0.59474253 0.36335907 0.37051631
0.33974768 0.47729119 0.39096702
0.46455921 0.45381177 0.39166360
position of ions in cartesian coordinates (Angst):
11.00058649 6.36632612 0.02093517
9.61739986 8.76691625 0.01596401
8.23187885 6.36728089 0.02368440
6.84388194 8.76704241 0.02969418
12.38508837 3.96475106 0.02194271
11.00276353 1.56225647 0.03128567
9.61722049 3.96492187 0.02553881
2.68779019 1.56433991 0.02000404
15.15899442 8.76663233 0.03359882
13.77075529 6.36795377 0.01800959
12.38593550 8.76620218 0.02288052
5.45817017 6.36720783 0.01961212
8.23012497 1.56238004 0.02761432
6.84654209 3.96361424 0.02266553
5.45898230 1.56303256 0.02582033
4.07211188 3.96394098 0.01757409
12.38639572 7.16121715 2.31812857
11.00257117 4.75705381 2.32000129
9.61782078 7.16386391 2.31594645
13.77112022 4.75944353 2.30601430
11.00269466 9.56054563 2.32333419
4.07547693 2.36024092 2.31857540
8.23408629 9.56493824 2.31551909
12.39041906 2.35537217 2.32128570
8.23156454 4.75917959 2.31531369
6.84198503 7.16035032 2.31700483
5.45780642 4.75719524 2.30707413
15.15899526 7.15894974 2.31902746
9.61835535 2.35423679 2.32315261
13.77166717 9.55990617 2.32783992
6.84522896 2.35835153 2.32287022
16.54582254 9.55363205 2.33717069
5.46158251 3.15022326 4.57533540
4.06631886 5.55037642 4.55420181
2.67835995 3.14962192 4.56967570
12.38214235 5.54936068 4.57009667
6.84518640 0.75463006 4.58846302
11.00057385 7.95538009 4.58318391
4.07149330 0.75754681 4.58304097
13.77284378 7.96157068 4.57860409
9.62084557 5.55169625 4.56973729
8.24158017 3.14849921 4.57236770
6.84351387 5.55476452 4.55842486
11.00417700 3.14266772 4.58237393
8.22915091 7.97064769 4.56599650
1.29785281 0.75281815 4.58912077
5.45812105 7.94759084 4.59801430
9.61840841 0.74971542 4.59362796
6.84618282 3.93258620 6.84087388
5.45256776 1.53888835 6.88582900
4.04490624 3.93310536 6.83531877
8.22992912 1.54220404 6.88867323
5.45317791 6.34408550 6.85742649
15.15166111 8.75137299 6.89487738
13.75194753 6.35554330 6.84032682
12.38299243 8.75220016 6.88797743
2.67688534 1.54253597 6.88543273
12.37654137 3.94696422 6.87889710
10.99751616 1.54568374 6.89657520
9.62715092 3.94665764 6.87522894
9.61517439 8.75552518 6.88346065
8.24565365 6.36966880 6.82702372
6.84507944 8.75540439 6.89045066
11.00001131 6.35293716 6.88264311
8.35726746 3.53768030 9.42897228
8.08940020 5.31885698 8.85029995
5.50757240 4.85404939 9.58045447
4.72562906 6.18863192 9.56520340
7.84823288 5.23887253 9.61997533
4.77421166 5.31966792 9.23275810
8.60811281 3.48880531 10.76439256
6.41258760 4.58272870 11.35853501
7.66620344 4.35729019 11.37877234
--------------------------------------------------------------------------------------------------------
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 4611 (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 : 9024
total energy-change (2. order) : 0.4242461E+04 (-0.2540693E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14371.636764
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006206 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65852094
Ewald energy TEWEN = 353744.43312265
-Hartree energ DENC = -404199.43765064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.01972226
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00336072
eigenvalues EBANDS = 2454.98797331
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4242.46088482 eV
energy without entropy = 4242.46424554 energy(sigma->0) = 4242.46200506
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11000
total energy-change (2. order) :-0.4341890E+04 (-0.3940650E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14371.636764
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006206 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65852094
Ewald energy TEWEN = 353744.43312265
-Hartree energ DENC = -404199.43765064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.01972226
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00093622
eigenvalues EBANDS = -1886.90482043
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.42948443 eV
energy without entropy = -99.42854820 energy(sigma->0) = -99.42917235
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10288
total energy-change (2. order) :-0.3234642E+03 (-0.3024919E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14371.636764
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006206 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65852094
Ewald energy TEWEN = 353744.43312265
-Hartree energ DENC = -404199.43765064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.01972226
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01127099
eigenvalues EBANDS = -2210.38124326
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -422.89370004 eV
energy without entropy = -422.90497103 energy(sigma->0) = -422.89745704
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10928
total energy-change (2. order) :-0.8384441E+01 (-0.8280256E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14371.636764
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006206 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65852094
Ewald energy TEWEN = 353744.43312265
-Hartree energ DENC = -404199.43765064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.01972226
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01232346
eigenvalues EBANDS = -2218.76673679
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -431.27814110 eV
energy without entropy = -431.29046456 energy(sigma->0) = -431.28224892
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11024
total energy-change (2. order) :-0.2971579E+00 (-0.2963823E+00)
number of electron 674.0000010 magnetization 69.8656020
augmentation part 188.4609070 magnetization 53.7363643
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14371.636764
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006206 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10611E+02 rms(broyden)= 0.10611E+02
rms(prec ) = 0.10684E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65852094
Ewald energy TEWEN = 353744.43312265
-Hartree energ DENC = -404199.43765064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.01972226
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01189004
eigenvalues EBANDS = -2219.06346124
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -431.57529897 eV
energy without entropy = -431.58718901 energy(sigma->0) = -431.57926232
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9704
total energy-change (2. order) : 0.4932141E+02 (-0.1084487E+02)
number of electron 674.0000010 magnetization 67.3270319
augmentation part 200.0961245 magnetization 49.5842836
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.751876 electrons x Angstroem
Tr[quadrupol] -14359.591431
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016538 eV
added-field ion interaction 6.352318 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77223E+01 rms(broyden)= 0.77212E+01
rms(prec ) = 0.83371E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8712
0.8712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.98809397
Ewald energy TEWEN = 353744.43312265
-Hartree energ DENC = -403392.94064028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.04457392
PAW double counting = 52573.57188798 -50865.68782068
entropy T*S EENTRO = 0.00604955
eigenvalues EBANDS = -2898.61978880
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.25388837 eV
energy without entropy = -382.25993792 energy(sigma->0) = -382.25590489
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11781
total energy-change (2. order) :-0.4889605E+03 (-0.5532477E+02)
number of electron 674.0000009 magnetization 65.9211785
augmentation part 180.7454143 magnetization 46.5500961
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -7.351247 electrons x Angstroem
Tr[quadrupol] -14380.623887
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.580957 eV
added-field ion interaction -127.907721 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15432E+02 rms(broyden)= 0.15431E+02
rms(prec ) = 0.20928E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5921
1.0373 0.1469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1224.16363667
Ewald energy TEWEN = 353744.43312265
-Hartree energ DENC = -404289.10836134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.37351676
PAW double counting = 56723.44820834 -55045.84906673
entropy T*S EENTRO = 0.01412229
eigenvalues EBANDS = -2313.64019184
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -871.21437989 eV
energy without entropy = -871.22850218 energy(sigma->0) = -871.21908732
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10028
total energy-change (2. order) : 0.3681130E+03 (-0.1223101E+02)
number of electron 674.0000010 magnetization 62.8453059
augmentation part 194.5795880 magnetization 51.0809537
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 1.459206 electrons x Angstroem
Tr[quadrupol] -14377.709869
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.062292 eV
added-field ion interaction 38.450508 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92828E+01 rms(broyden)= 0.92825E+01
rms(prec ) = 0.10492E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6337
1.4158 0.3272 0.1580
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1392.04053045
Ewald energy TEWEN = 353744.43312265
-Hartree energ DENC = -404071.23882495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.93466061
PAW double counting = 58818.06490837 -57164.03515797
entropy T*S EENTRO = 0.00164307
eigenvalues EBANDS = -2307.25285223
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -503.10133668 eV
energy without entropy = -503.10297975 energy(sigma->0) = -503.10188437
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10227
total energy-change (2. order) : 0.8607519E+02 (-0.8382907E+01)
number of electron 674.0000010 magnetization 59.9699629
augmentation part 200.3972918 magnetization 50.5911124
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.599456 electrons x Angstroem
Tr[quadrupol] -14352.704151
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010513 eV
added-field ion interaction -19.372939 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59122E+01 rms(broyden)= 0.59120E+01
rms(prec ) = 0.79604E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7207
1.7535 0.6470 0.3601 0.1221
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.26886306
Ewald energy TEWEN = 353744.43312265
-Hartree energ DENC = -403300.47328517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.81158419
PAW double counting = 62299.37813285 -60679.19895261
entropy T*S EENTRO = -0.00853226
eigenvalues EBANDS = -2906.18771027
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.02614425 eV
energy without entropy = -417.01761198 energy(sigma->0) = -417.02330016
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10284
total energy-change (2. order) : 0.4634076E+02 (-0.3610862E+01)
number of electron 674.0000010 magnetization 57.8921113
augmentation part 200.2720365 magnetization 42.0255747
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -1.747265 electrons x Angstroem
Tr[quadrupol] -14377.606087
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.089313 eV
added-field ion interaction -66.893585 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30881E+01 rms(broyden)= 0.30879E+01
rms(prec ) = 0.41305E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7353
1.9543 0.6298 0.6298 0.3381 0.1247
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1286.66941692
Ewald energy TEWEN = 353744.43312265
-Hartree energ DENC = -403906.28455592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.76369415
PAW double counting = 63127.80710065 -61503.42980996
entropy T*S EENTRO = 0.01915671
eigenvalues EBANDS = -2215.61414153
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -370.68538301 eV
energy without entropy = -370.70453972 energy(sigma->0) = -370.69176858
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10374
total energy-change (2. order) :-0.7729705E+01 (-0.1853922E+01)
number of electron 674.0000011 magnetization 56.8439294
augmentation part 200.9979132 magnetization 39.5202372
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.225186 electrons x Angstroem
Tr[quadrupol] -14382.752341
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001483 eV
added-field ion interaction 8.621197 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36524E+01 rms(broyden)= 0.36520E+01
rms(prec ) = 0.47584E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6884
2.1535 0.5412 0.5412 0.4762 0.1251 0.2929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.27202847
Ewald energy TEWEN = 353744.43312265
-Hartree energ DENC = -403954.46564229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41606458
PAW double counting = 63913.48098408 -62294.00839918
entropy T*S EENTRO = -0.01006781
eigenvalues EBANDS = -2243.48381200
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.41508818 eV
energy without entropy = -378.40502037 energy(sigma->0) = -378.41173224
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10024
total energy-change (2. order) : 0.7472400E+01 (-0.5531699E+00)
number of electron 674.0000011 magnetization 55.4671294
augmentation part 201.0238392 magnetization 41.1013697
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.415318 electrons x Angstroem
Tr[quadrupol] -14377.578682
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005046 eV
added-field ion interaction 18.378630 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25897E+01 rms(broyden)= 0.25896E+01
rms(prec ) = 0.31761E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6745
2.0783 0.5610 0.5610 0.5557 0.5557 0.1250 0.2849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.02589804
Ewald energy TEWEN = 353744.43312265
-Hartree energ DENC = -403852.25290602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.76629497
PAW double counting = 64411.15137863 -62796.62836755
entropy T*S EENTRO = -0.00382743
eigenvalues EBANDS = -2342.38491468
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -370.94268807 eV
energy without entropy = -370.93886064 energy(sigma->0) = -370.94141226
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10237
total energy-change (2. order) : 0.5553716E+01 (-0.2101405E+00)
number of electron 674.0000011 magnetization 54.3023162
augmentation part 201.2658485 magnetization 38.2169923
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.483880 electrons x Angstroem
Tr[quadrupol] -14372.286521
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006850 eV
added-field ion interaction 12.750377 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15397E+01 rms(broyden)= 0.15397E+01
rms(prec ) = 0.18480E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6545
2.1035 0.7225 0.7225 0.1250 0.4377 0.4377 0.3982 0.2886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.39584201
Ewald energy TEWEN = 353744.43312265
-Hartree energ DENC = -403755.63468259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.15145089
PAW double counting = 64171.99711858 -62554.27368550
entropy T*S EENTRO = -0.01225145
eigenvalues EBANDS = -2432.39652029
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -365.38897239 eV
energy without entropy = -365.37672094 energy(sigma->0) = -365.38488857
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10328
total energy-change (2. order) :-0.4186478E+01 (-0.1407327E+00)
number of electron 674.0000011 magnetization 52.5070822
augmentation part 201.1674638 magnetization 36.8472007
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.511093 electrons x Angstroem
Tr[quadrupol] -14369.167983
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007642 eV
added-field ion interaction 8.892747 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13043E+01 rms(broyden)= 0.13043E+01
rms(prec ) = 0.13808E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6492
2.1023 0.8418 0.8418 0.4314 0.4314 0.1250 0.4013 0.4013 0.2666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.53741979
Ewald energy TEWEN = 353744.43312265
-Hartree energ DENC = -403704.29293058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.14802314
PAW double counting = 64304.45842839 -62687.19244656
entropy T*S EENTRO = -0.00482657
eigenvalues EBANDS = -2479.61287368
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.57545010 eV
energy without entropy = -369.57062352 energy(sigma->0) = -369.57384124
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10618
total energy-change (2. order) :-0.6537612E+01 (-0.1661499E+00)
number of electron 674.0000010 magnetization 50.4852088
augmentation part 201.0537445 magnetization 35.2286017
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.387870 electrons x Angstroem
Tr[quadrupol] -14367.492967
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004401 eV
added-field ion interaction 20.635773 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15744E+01 rms(broyden)= 0.15743E+01
rms(prec ) = 0.19012E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6689
1.9745 0.8795 0.8795 0.6843 0.6843 0.4857 0.4857 0.1250 0.2719 0.2188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.28368680
Ewald energy TEWEN = 353744.43312265
-Hartree energ DENC = -403680.42676603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.28713817
PAW double counting = 64410.98179364 -62793.48956147
entropy T*S EENTRO = -0.01533708
eigenvalues EBANDS = -2518.11777252
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.11306253 eV
energy without entropy = -376.09772545 energy(sigma->0) = -376.10795017
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11177
total energy-change (2. order) :-0.4049161E+01 (-0.2577380E+00)
number of electron 674.0000010 magnetization 48.3373048
augmentation part 200.4952683 magnetization 32.5326798
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.226335 electrons x Angstroem
Tr[quadrupol] -14370.285220
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001499 eV
added-field ion interaction 7.314582 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10841E+01 rms(broyden)= 0.10840E+01
rms(prec ) = 0.12404E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6938
1.8904 1.0606 1.0606 0.9710 0.6558 0.6558 0.1250 0.3564 0.3564 0.2978
0.2025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.96539816
Ewald energy TEWEN = 353744.43312265
-Hartree energ DENC = -403775.08023802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.01079247
PAW double counting = 64252.33300268 -62631.34233644
entropy T*S EENTRO = 0.00068881
eigenvalues EBANDS = -2415.43328753
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.16222390 eV
energy without entropy = -380.16291271 energy(sigma->0) = -380.16245350
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10927
total energy-change (2. order) :-0.4563592E+01 (-0.1672874E+00)
number of electron 674.0000010 magnetization 46.4025246
augmentation part 200.1854564 magnetization 31.3259292
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.161611 electrons x Angstroem
Tr[quadrupol] -14372.436729
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000764 eV
added-field ion interaction 3.294128 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84822E+00 rms(broyden)= 0.84819E+00
rms(prec ) = 0.90275E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7091
2.0204 1.6488 0.9487 0.9487 0.6437 0.6437 0.3871 0.3871 0.1250 0.2917
0.2647 0.1996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.94567812
Ewald energy TEWEN = 353744.43312265
-Hartree energ DENC = -403832.52160682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.84763025
PAW double counting = 64207.71348968 -62585.63776078
entropy T*S EENTRO = 0.00271146
eigenvalues EBANDS = -2356.45971410
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.72581624 eV
energy without entropy = -384.72852770 energy(sigma->0) = -384.72672006
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10303
total energy-change (2. order) :-0.3271429E+01 (-0.6702946E-01)
number of electron 674.0000010 magnetization 45.1224681
augmentation part 200.2291034 magnetization 30.6047596
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.192136 electrons x Angstroem
Tr[quadrupol] -14372.246049
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001080 eV
added-field ion interaction 9.075659 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69637E+00 rms(broyden)= 0.69636E+00
rms(prec ) = 0.76047E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7030
2.0667 1.8969 0.8599 0.8599 0.6594 0.6594 0.4502 0.4502 0.1250 0.3409
0.2854 0.2854 0.1995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.72689319
Ewald energy TEWEN = 353744.43312265
-Hartree energ DENC = -403820.85645062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.27445654
PAW double counting = 64238.31424744 -62616.96283499
entropy T*S EENTRO = -0.00090895
eigenvalues EBANDS = -2373.87640370
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.99724512 eV
energy without entropy = -387.99633618 energy(sigma->0) = -387.99694214
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10216
total energy-change (2. order) :-0.1738161E+01 (-0.2756918E-01)
number of electron 674.0000010 magnetization 42.9049337
augmentation part 200.3514183 magnetization 28.8490224
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.251619 electrons x Angstroem
Tr[quadrupol] -14371.559323
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001852 eV
added-field ion interaction 13.386852 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64714E+00 rms(broyden)= 0.64714E+00
rms(prec ) = 0.70492E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7298
2.4179 1.8512 0.7776 0.7776 0.8178 0.8178 0.5858 0.5858 0.1250 0.3629
0.3629 0.2902 0.2460 0.1994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.03731477
Ewald energy TEWEN = 353744.43312265
-Hartree energ DENC = -403794.30469794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.85158410
PAW double counting = 64205.06574938 -62583.96277653
entropy T*S EENTRO = -0.00544226
eigenvalues EBANDS = -2404.80089343
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.73540594 eV
energy without entropy = -389.72996368 energy(sigma->0) = -389.73359186
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11315
total energy-change (2. order) :-0.2517896E+01 (-0.5390022E-01)
number of electron 674.0000010 magnetization 40.6878296
augmentation part 200.4854894 magnetization 27.5759232
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.332075 electrons x Angstroem
Tr[quadrupol] -14370.742614
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003226 eV
added-field ion interaction 19.648913 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69243E+00 rms(broyden)= 0.69242E+00
rms(prec ) = 0.76801E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7269
2.5964 1.8200 0.9040 0.9040 0.7718 0.7718 0.6404 0.6404 0.3772 0.3772
0.1250 0.2872 0.1988 0.2444 0.2444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.29800159
Ewald energy TEWEN = 353744.43312265
-Hartree energ DENC = -403763.68833259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.06737408
PAW double counting = 64144.07884104 -62522.97971926
entropy T*S EENTRO = -0.01003534
eigenvalues EBANDS = -2442.40318770
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.25330222 eV
energy without entropy = -392.24326688 energy(sigma->0) = -392.24995711
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11419
total energy-change (2. order) :-0.1844569E+01 (-0.4645033E-01)
number of electron 674.0000010 magnetization 38.4099623
augmentation part 200.5393358 magnetization 26.1701979
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.393230 electrons x Angstroem
Tr[quadrupol] -14370.345056
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004524 eV
added-field ion interaction 23.267445 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70515E+00 rms(broyden)= 0.70514E+00
rms(prec ) = 0.79704E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7457
2.6433 1.9440 1.1693 1.1693 0.6607 0.6607 0.7014 0.7014 0.4235 0.4235
0.1250 0.3414 0.2923 0.2685 0.1991 0.2085
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.91523609
Ewald energy TEWEN = 353744.43312265
-Hartree energ DENC = -403749.36758130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.86006714
PAW double counting = 64098.17896624 -62476.94590943
entropy T*S EENTRO = -0.01099679
eigenvalues EBANDS = -2461.11140934
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.09787142 eV
energy without entropy = -394.08687463 energy(sigma->0) = -394.09420583
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11518
total energy-change (2. order) :-0.2031722E+01 (-0.4363420E-01)
number of electron 674.0000010 magnetization 33.7549916
augmentation part 200.5088397 magnetization 22.2581918
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.387133 electrons x Angstroem
Tr[quadrupol] -14370.558300
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004384 eV
added-field ion interaction 22.906689 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69814E+00 rms(broyden)= 0.69814E+00
rms(prec ) = 0.80417E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8158
2.9962 2.4430 1.4320 1.4320 0.7117 0.7117 0.6810 0.6199 0.6199 0.3895
0.3895 0.1250 0.3711 0.2883 0.2560 0.1997 0.2019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.55461910
Ewald energy TEWEN = 353744.43312265
-Hartree energ DENC = -403753.12269437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.40797973
PAW double counting = 64044.75941972 -62423.13742737
entropy T*S EENTRO = -0.00695471
eigenvalues EBANDS = -2457.96829155
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.12959349 eV
energy without entropy = -396.12263878 energy(sigma->0) = -396.12727526
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13085
total energy-change (2. order) :-0.3671300E+01 (-0.1450150E+00)
number of electron 674.0000010 magnetization 27.6045029
augmentation part 200.3481659 magnetization 17.8028615
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.297186 electrons x Angstroem
Tr[quadrupol] -14372.096480
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002584 eV
added-field ion interaction 17.584532 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51249E+00 rms(broyden)= 0.51247E+00
rms(prec ) = 0.55050E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9278
5.0993 2.3131 1.5429 1.5429 0.7260 0.7260 0.7498 0.6397 0.6397 0.5794
0.3871 0.3871 0.1250 0.2922 0.2922 0.2573 0.1991 0.2011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.23426297
Ewald energy TEWEN = 353744.43312265
-Hartree energ DENC = -403780.26500560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.60795205
PAW double counting = 63884.17465195 -62261.34405706
entropy T*S EENTRO = -0.01419368
eigenvalues EBANDS = -2427.57826023
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.80089364 eV
energy without entropy = -399.78669996 energy(sigma->0) = -399.79616241
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13653
total energy-change (2. order) :-0.4562936E+01 (-0.1868341E+00)
number of electron 674.0000010 magnetization 25.4694198
augmentation part 200.1791525 magnetization 18.1358082
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.108348 electrons x Angstroem
Tr[quadrupol] -14374.118968
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000343 eV
added-field ion interaction 5.764411 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53636E+00 rms(broyden)= 0.53634E+00
rms(prec ) = 0.56822E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9245
5.6692 2.3293 1.5776 1.5776 0.7277 0.7277 0.6483 0.6483 0.6978 0.6044
0.3880 0.3880 0.1250 0.2865 0.2865 0.2617 0.2212 0.1981 0.2020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.41638261
Ewald energy TEWEN = 353744.43312265
-Hartree energ DENC = -403813.72448451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.97319423
PAW double counting = 63748.87162728 -62125.33799188
entropy T*S EENTRO = -0.02535465
eigenvalues EBANDS = -2383.92095836
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.36382930 eV
energy without entropy = -404.33847466 energy(sigma->0) = -404.35537776
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11419
total energy-change (2. order) :-0.1056974E+01 (-0.2251479E-01)
number of electron 674.0000010 magnetization 24.0231673
augmentation part 200.1376659 magnetization 17.6185147
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.022089 electrons x Angstroem
Tr[quadrupol] -14374.800986
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000014 eV
added-field ion interaction 0.845662 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50579E+00 rms(broyden)= 0.50578E+00
rms(prec ) = 0.53412E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8889
5.7722 2.3436 1.5885 1.5885 0.7283 0.7283 0.6528 0.6528 0.6736 0.5963
0.3871 0.3871 0.2735 0.2735 0.2702 0.1250 0.1964 0.2074 0.2074 0.1255
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.49796230
Ewald energy TEWEN = 353744.43312265
-Hartree energ DENC = -403825.02271322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.09630786
PAW double counting = 63714.87224328 -62091.23532557
entropy T*S EENTRO = -0.02909916
eigenvalues EBANDS = -2367.98393514
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.42080368 eV
energy without entropy = -405.39170452 energy(sigma->0) = -405.41110396
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10787
total energy-change (2. order) :-0.6004848E+00 (-0.9281005E-02)
number of electron 674.0000010 magnetization 23.9074133
augmentation part 200.1171893 magnetization 18.2238107
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.045809 electrons x Angstroem
Tr[quadrupol] -14375.494965
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000061 eV
added-field ion interaction -1.617100 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50848E+00 rms(broyden)= 0.50848E+00
rms(prec ) = 0.53498E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8677
5.6905 2.3302 1.5740 1.5740 0.7285 0.7285 0.6500 0.6500 0.6710 0.6067
0.3433 0.3974 0.3974 0.1250 0.3203 0.3203 0.2831 0.2559 0.2017 0.1985
0.1758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.03515360
Ewald energy TEWEN = 353744.43312265
-Hartree energ DENC = -403833.90640753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.60108407
PAW double counting = 63690.05906351 -62066.31637199
entropy T*S EENTRO = -0.03034236
eigenvalues EBANDS = -2356.84722376
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.02128849 eV
energy without entropy = -405.99094613 energy(sigma->0) = -406.01117437
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11012
total energy-change (2. order) : 0.1226505E-01 (-0.9310656E-03)
number of electron 674.0000010 magnetization 25.5327163
augmentation part 200.1153105 magnetization 19.9139080
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.050717 electrons x Angstroem
Tr[quadrupol] -14375.546305
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000075 eV
added-field ion interaction -1.790381 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50815E+00 rms(broyden)= 0.50815E+00
rms(prec ) = 0.53439E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8635
5.6493 2.3174 1.5591 1.5591 0.8977 0.7310 0.7310 0.6570 0.6570 0.6755
0.4997 0.4331 0.4331 0.3659 0.3659 0.1250 0.2837 0.2537 0.2435 0.1995
0.2003 0.1592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.86185874
Ewald energy TEWEN = 353744.43312265
-Hartree energ DENC = -403834.62771806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.61871206
PAW double counting = 63688.15809028 -62064.40956190
entropy T*S EENTRO = -0.03043860
eigenvalues EBANDS = -2355.96372191
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.00902344 eV
energy without entropy = -405.97858484 energy(sigma->0) = -405.99887724
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11290
total energy-change (2. order) : 0.4130189E+00 (-0.4051634E-02)
number of electron 674.0000010 magnetization 29.0652055
augmentation part 200.1343349 magnetization 22.4111081
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.001523 electrons x Angstroem
Tr[quadrupol] -14374.831761
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.062832 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47168E+00 rms(broyden)= 0.47167E+00
rms(prec ) = 0.50313E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9668
5.7761 3.0937 2.2421 1.5017 1.5017 0.7219 0.7219 0.8313 0.8313 0.7016
0.6278 0.6278 0.4809 0.3886 0.3886 0.1250 0.3030 0.2892 0.2611 0.2531
0.1990 0.2010 0.1669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.58948227
Ewald energy TEWEN = 353744.43312265
-Hartree energ DENC = -403827.32954911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.06108327
PAW double counting = 63713.82850920 -62090.19276984
entropy T*S EENTRO = -0.02792233
eigenvalues EBANDS = -2364.90859395
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.59600452 eV
energy without entropy = -405.56808219 energy(sigma->0) = -405.58669708
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14632
total energy-change (2. order) : 0.1257582E+00 (-0.2039460E-01)
number of electron 674.0000010 magnetization 31.9734459
augmentation part 200.1836725 magnetization 23.1586857
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.037729 electrons x Angstroem
Tr[quadrupol] -14374.138614
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000042 eV
added-field ion interaction 1.669561 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47206E+00 rms(broyden)= 0.47204E+00
rms(prec ) = 0.49163E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9986
5.8133 4.4782 2.2164 1.4571 1.4571 0.9210 0.9210 0.7199 0.7199 0.6756
0.6358 0.6358 0.4775 0.3893 0.3893 0.1250 0.2929 0.2929 0.2566 0.2633
0.2633 0.1990 0.2010 0.1654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.32183444
Ewald energy TEWEN = 353744.43312265
-Hartree energ DENC = -403821.34432962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.52560492
PAW double counting = 63758.72452844 -62135.56384447
entropy T*S EENTRO = -0.01191364
eigenvalues EBANDS = -2372.50588230
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.47024627 eV
energy without entropy = -405.45833263 energy(sigma->0) = -405.46627505
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14191
total energy-change (2. order) : 0.1928152E+00 (-0.1247295E-01)
number of electron 674.0000010 magnetization 34.5097017
augmentation part 200.2123771 magnetization 24.7096277
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.088458 electrons x Angstroem
Tr[quadrupol] -14373.348050
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000229 eV
added-field ion interaction 3.122666 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52536E+00 rms(broyden)= 0.52535E+00
rms(prec ) = 0.53117E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9921
5.7059 5.2659 2.2350 1.4324 1.4324 0.9400 0.9400 0.7186 0.7186 0.6355
0.6355 0.6640 0.4767 0.3894 0.3894 0.1250 0.2861 0.2861 0.2903 0.2903
0.2563 0.1990 0.2010 0.1648 0.1253
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.77475217
Ewald energy TEWEN = 353744.43312265
-Hartree energ DENC = -403811.48878787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.93772025
PAW double counting = 63788.36127448 -62165.54695191
entropy T*S EENTRO = -0.01167388
eigenvalues EBANDS = -2383.68752027
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.27743105 eV
energy without entropy = -405.26575718 energy(sigma->0) = -405.27353976
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12302
total energy-change (2. order) : 0.3796563E+00 (-0.6148059E-02)
number of electron 674.0000010 magnetization 26.2511733
augmentation part 200.2209281 magnetization 15.9532655
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.155768 electrons x Angstroem
Tr[quadrupol] -14372.374768
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000710 eV
added-field ion interaction 5.034027 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62776E+00 rms(broyden)= 0.62775E+00
rms(prec ) = 0.63097E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9462
7.0624 2.1610 1.6097 1.6097 1.5393 1.5393 1.0016 1.0016 0.7210 0.7210
0.6351 0.6351 0.6147 0.4766 0.4766 0.3897 0.3897 0.1250 0.3200 0.2851
0.2755 0.2560 0.2010 0.1990 0.1894 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.68563185
Ewald energy TEWEN = 353744.43312265
-Hartree energ DENC = -403799.13397741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.44603109
PAW double counting = 63806.44594496 -62183.72526520
entropy T*S EENTRO = -0.00370220
eigenvalues EBANDS = -2397.99619381
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.89777475 eV
energy without entropy = -404.89407256 energy(sigma->0) = -404.89654069
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15669
total energy-change (2. order) :-0.1713653E+01 (-0.6687021E-01)
number of electron 674.0000010 magnetization 18.1801555
augmentation part 200.2120813 magnetization 9.9910577
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.098917 electrons x Angstroem
Tr[quadrupol] -14375.864833
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000286 eV
added-field ion interaction -3.491867 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44548E+00 rms(broyden)= 0.44547E+00
rms(prec ) = 0.45797E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0873
10.4303 1.8230 1.8230 2.0847 1.6973 1.6973 1.1487 1.1487 0.7234 0.7234
0.6517 0.6517 0.6068 0.5144 0.5144 0.3882 0.3882 0.1250 0.3537 0.3060
0.2887 0.2565 0.2565 0.2010 0.1990 0.1910 0.1658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.16016127
Ewald energy TEWEN = 353744.43312265
-Hartree energ DENC = -403838.81140823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.49049363
PAW double counting = 63734.32968426 -62111.44430965
entropy T*S EENTRO = -0.01181416
eigenvalues EBANDS = -2349.70799052
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.61142743 eV
energy without entropy = -406.59961327 energy(sigma->0) = -406.60748938
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15917
total energy-change (2. order) :-0.7805867E+00 (-0.6031315E-01)
number of electron 674.0000010 magnetization 14.1988125
augmentation part 200.1734143 magnetization 9.4942936
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.342331 electrons x Angstroem
Tr[quadrupol] -14378.742562
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003428 eV
added-field ion interaction -23.319888 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53651E+00 rms(broyden)= 0.53648E+00
rms(prec ) = 0.56725E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1493
12.6042 1.8419 1.8419 1.9953 1.8314 1.8314 1.1654 1.1654 0.7260 0.7260
0.6663 0.6663 0.5281 0.5281 0.5501 0.4481 0.3903 0.3903 0.1250 0.3151
0.3007 0.2849 0.2582 0.2458 0.2010 0.1990 0.1890 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.32899811
Ewald energy TEWEN = 353744.43312265
-Hartree energ DENC = -403876.29096249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.59961769
PAW double counting = 63659.49513556 -62036.58173205
entropy T*S EENTRO = -0.02891003
eigenvalues EBANDS = -2292.29791693
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.39201417 eV
energy without entropy = -407.36310413 energy(sigma->0) = -407.38237749
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13848
total energy-change (2. order) :-0.6413381E+00 (-0.1199834E-01)
number of electron 674.0000010 magnetization 9.2187761
augmentation part 200.1291555 magnetization 6.4540619
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.446924 electrons x Angstroem
Tr[quadrupol] -14379.699736
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005843 eV
added-field ion interaction -37.112069 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54458E+00 rms(broyden)= 0.54457E+00
rms(prec ) = 0.55828E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1992
14.7841 1.9783 1.9783 1.9481 1.7367 1.7367 1.1553 1.1553 0.7291 0.7291
0.6885 0.6885 0.5580 0.5580 0.5146 0.5146 0.3906 0.3906 0.1250 0.3417
0.3117 0.2861 0.2586 0.2430 0.2235 0.2010 0.1989 0.1658 0.1882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1316.53440196
Ewald energy TEWEN = 353744.43312265
-Hartree energ DENC = -403889.89555893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.80915429
PAW double counting = 63648.55987730 -62025.83114053
entropy T*S EENTRO = -0.01522762
eigenvalues EBANDS = -2264.57861472
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.03335229 eV
energy without entropy = -408.01812467 energy(sigma->0) = -408.02827641
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13512
total energy-change (2. order) :-0.7659827E+00 (-0.1048137E-01)
number of electron 674.0000010 magnetization 5.9399937
augmentation part 200.1297001 magnetization 4.6596711
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.569483 electrons x Angstroem
Tr[quadrupol] -14380.866199
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009488 eV
added-field ion interaction -48.988370 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43581E+00 rms(broyden)= 0.43580E+00
rms(prec ) = 0.44395E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2088
15.9506 2.0512 2.0512 1.9496 1.6711 1.6711 1.1396 1.1396 0.7361 0.7361
0.6876 0.6876 0.5472 0.5472 0.5214 0.5214 0.3904 0.3904 0.3868 0.1250
0.3290 0.2901 0.2901 0.2607 0.2607 0.2010 0.1989 0.1905 0.1662 0.1758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1304.65445676
Ewald energy TEWEN = 353744.43312265
-Hartree energ DENC = -403901.24014379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.88457843
PAW double counting = 63621.89142841 -61999.33024206
entropy T*S EENTRO = 0.01283139
eigenvalues EBANDS = -2241.05600010
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.79933499 eV
energy without entropy = -408.81216638 energy(sigma->0) = -408.80361212
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11821
total energy-change (2. order) :-0.5054084E+00 (-0.4179056E-02)
number of electron 674.0000010 magnetization 4.9157832
augmentation part 200.1526616 magnetization 3.9444201
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.643866 electrons x Angstroem
Tr[quadrupol] -14381.646863
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012128 eV
added-field ion interaction -55.387003 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29426E+00 rms(broyden)= 0.29426E+00
rms(prec ) = 0.30495E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2087
16.5519 2.1298 2.1298 1.9197 1.6364 1.6364 1.1255 1.1255 0.7376 0.7376
0.6589 0.6589 0.6153 0.6153 0.5535 0.5535 0.3886 0.3886 0.4375 0.4069
0.1250 0.3246 0.2967 0.2862 0.2587 0.2460 0.2010 0.1990 0.1890 0.1657
0.1717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1298.25318368
Ewald energy TEWEN = 353744.43312265
-Hartree energ DENC = -403906.50068325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.27883861
PAW double counting = 63598.61907853 -61976.12584173
entropy T*S EENTRO = 0.01549368
eigenvalues EBANDS = -2229.22856887
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.30474339 eV
energy without entropy = -409.32023707 energy(sigma->0) = -409.30990795
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10464
total energy-change (2. order) :-0.1284468E+00 (-0.1191851E-02)
number of electron 674.0000010 magnetization 4.4875308
augmentation part 200.1774855 magnetization 3.6555665
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.648386 electrons x Angstroem
Tr[quadrupol] -14381.822815
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012299 eV
added-field ion interaction -53.841275 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25758E+00 rms(broyden)= 0.25758E+00
rms(prec ) = 0.27598E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2595
17.7868 2.3461 2.3461 1.6825 1.4718 1.4718 1.2388 1.2388 1.0685 1.0685
0.7232 0.7232 0.6777 0.6777 0.5777 0.5777 0.5324 0.5324 0.3903 0.3903
0.1250 0.3542 0.3121 0.2857 0.2779 0.2560 0.2508 0.2010 0.1990 0.1893
0.1661 0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1299.79874077
Ewald energy TEWEN = 353744.43312265
-Hartree energ DENC = -403901.19023176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.09311071
PAW double counting = 63599.06576265 -61976.69812973
entropy T*S EENTRO = 0.01035200
eigenvalues EBANDS = -2235.89655077
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.43319018 eV
energy without entropy = -409.44354218 energy(sigma->0) = -409.43664084
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10946
total energy-change (2. order) :-0.2070155E+00 (-0.1754961E-02)
number of electron 674.0000010 magnetization 3.6198240
augmentation part 200.2041931 magnetization 2.9072451
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.616742 electrons x Angstroem
Tr[quadrupol] -14381.383168
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011128 eV
added-field ion interaction -49.373436 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21124E+00 rms(broyden)= 0.21124E+00
rms(prec ) = 0.22718E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3406
20.3539 2.5166 2.5166 1.8909 1.8909 1.2770 1.2770 1.4454 1.0211 1.0211
0.7244 0.7244 0.6724 0.6724 0.5915 0.5915 0.5493 0.5493 0.3901 0.3901
0.4305 0.1250 0.3362 0.3041 0.2876 0.2655 0.2565 0.2465 0.2010 0.1990
0.1892 0.1658 0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1304.26775071
Ewald energy TEWEN = 353744.43312265
-Hartree energ DENC = -403882.52100349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.77449924
PAW double counting = 63631.54200103 -62009.60034123
entropy T*S EENTRO = 0.00700827
eigenvalues EBANDS = -2258.49387614
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.64020563 eV
energy without entropy = -409.64721390 energy(sigma->0) = -409.64254172
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11377
total energy-change (2. order) :-0.2950670E+00 (-0.2184379E-02)
number of electron 674.0000010 magnetization 2.7848080
augmentation part 200.2405159 magnetization 2.2611255
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.578607 electrons x Angstroem
Tr[quadrupol] -14380.810091
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009794 eV
added-field ion interaction -44.594240 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15844E+00 rms(broyden)= 0.15844E+00
rms(prec ) = 0.17132E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3759
22.1092 2.5480 2.5480 1.9176 1.9176 1.5069 1.2836 1.2836 1.0595 1.0595
0.7277 0.7277 0.6815 0.6815 0.6153 0.6153 0.5877 0.5360 0.5360 0.3897
0.3897 0.1250 0.3573 0.3073 0.3007 0.2881 0.2593 0.2498 0.2498 0.2010
0.1990 0.1892 0.1660 0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1309.04828028
Ewald energy TEWEN = 353744.43312265
-Hartree energ DENC = -403857.78675641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.31982674
PAW double counting = 63653.03466383 -62031.54437137
entropy T*S EENTRO = 0.00380505
eigenvalues EBANDS = -2287.39447669
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.93527261 eV
energy without entropy = -409.93907766 energy(sigma->0) = -409.93654096
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10485
total energy-change (2. order) :-0.1312425E+00 (-0.6959046E-03)
number of electron 674.0000010 magnetization 2.3614995
augmentation part 200.2569688 magnetization 1.9714465
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.562493 electrons x Angstroem
Tr[quadrupol] -14380.688655
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009256 eV
added-field ion interaction -41.673993 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13818E+00 rms(broyden)= 0.13817E+00
rms(prec ) = 0.15833E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3799
22.8231 2.7160 2.7160 1.8271 1.8271 1.5328 1.3006 1.3006 1.1098 1.1098
0.7268 0.7268 0.6838 0.6838 0.6521 0.6521 0.5871 0.5525 0.5525 0.3904
0.3904 0.1250 0.3879 0.3670 0.3122 0.2852 0.2852 0.2552 0.2552 0.2408
0.2010 0.1990 0.1892 0.1659 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1311.96906523
Ewald energy TEWEN = 353744.43312265
-Hartree energ DENC = -403846.45108794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.10768342
PAW double counting = 63643.63620940 -62022.21058214
entropy T*S EENTRO = 0.00154878
eigenvalues EBANDS = -2301.50310778
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.06651507 eV
energy without entropy = -410.06806385 energy(sigma->0) = -410.06703133
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10476
total energy-change (2. order) :-0.9217324E-01 (-0.4724667E-03)
number of electron 674.0000010 magnetization 1.8250952
augmentation part 200.2657537 magnetization 1.5105236
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.538135 electrons x Angstroem
Tr[quadrupol] -14380.432879
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008472 eV
added-field ion interaction -38.263783 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13132E+00 rms(broyden)= 0.13132E+00
rms(prec ) = 0.15584E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3801
23.3579 2.8867 2.8867 1.7800 1.7800 1.5689 1.3189 1.3189 1.1143 1.1143
0.7218 0.7218 0.7504 0.7504 0.6690 0.6690 0.5909 0.5909 0.5552 0.4882
0.3903 0.3903 0.3690 0.1250 0.3126 0.2924 0.2892 0.2573 0.2573 0.2436
0.1892 0.2010 0.1991 0.1995 0.1659 0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.38005946
Ewald energy TEWEN = 353744.43312265
-Hartree energ DENC = -403834.88832370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.95903749
PAW double counting = 63644.42254606 -62023.05454389
entropy T*S EENTRO = 0.00082052
eigenvalues EBANDS = -2316.36204023
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.15868831 eV
energy without entropy = -410.15950882 energy(sigma->0) = -410.15896181
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11107
total energy-change (2. order) :-0.9236695E-01 (-0.6431655E-03)
number of electron 674.0000010 magnetization 1.3779756
augmentation part 200.2749918 magnetization 1.1683755
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.498667 electrons x Angstroem
Tr[quadrupol] -14379.887701
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007275 eV
added-field ion interaction -33.969621 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11057E+00 rms(broyden)= 0.11057E+00
rms(prec ) = 0.13429E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3713
23.6001 3.0027 3.0027 1.7790 1.7790 1.6195 1.3265 1.3265 1.0166 1.0166
0.9160 0.9160 0.7202 0.7202 0.6801 0.6801 0.5996 0.5996 0.5299 0.5299
0.3901 0.3901 0.4027 0.1250 0.3358 0.3109 0.2868 0.2868 0.2582 0.2517
0.2456 0.2010 0.1990 0.1892 0.1659 0.1662 0.1720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.67541936
Ewald energy TEWEN = 353744.43312265
-Hartree energ DENC = -403816.06227400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.78217015
PAW double counting = 63650.99379242 -62029.71928405
entropy T*S EENTRO = -0.00082959
eigenvalues EBANDS = -2339.30380551
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.25105525 eV
energy without entropy = -410.25022567 energy(sigma->0) = -410.25077873
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11362
total energy-change (2. order) :-0.1256934E+00 (-0.6764299E-03)
number of electron 674.0000010 magnetization 1.1544742
augmentation part 200.2877061 magnetization 1.0417858
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.446640 electrons x Angstroem
Tr[quadrupol] -14379.133418
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005836 eV
added-field ion interaction -27.760280 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87426E-01 rms(broyden)= 0.87424E-01
rms(prec ) = 0.10607E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3716
23.7066 3.0518 3.0518 1.9450 1.7552 1.7552 1.3308 1.3308 1.0591 1.0591
1.0650 1.0650 0.7242 0.7242 0.6783 0.6783 0.6104 0.6104 0.5636 0.5636
0.4984 0.3900 0.3900 0.1250 0.3651 0.3096 0.3096 0.2869 0.2799 0.2566
0.2518 0.2416 0.2010 0.1990 0.1892 0.1660 0.1662 0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.88619839
Ewald energy TEWEN = 353744.43312265
-Hartree energ DENC = -403791.55792915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.56472923
PAW double counting = 63659.99573667 -62038.81846460
entropy T*S EENTRO = -0.00159463
eigenvalues EBANDS = -2369.82918048
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.37674861 eV
energy without entropy = -410.37515398 energy(sigma->0) = -410.37621706
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11583
total energy-change (2. order) :-0.1422540E+00 (-0.6842642E-03)
number of electron 674.0000010 magnetization 0.9367847
augmentation part 200.3031811 magnetization 0.8721848
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.372416 electrons x Angstroem
Tr[quadrupol] -14377.895059
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004057 eV
added-field ion interaction -22.035885 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77596E-01 rms(broyden)= 0.77594E-01
rms(prec ) = 0.92862E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3786
23.9228 3.2250 3.2250 2.3147 1.7443 1.7443 1.3318 1.3318 1.1235 1.1235
1.0741 1.0741 0.7250 0.7250 0.6754 0.6754 0.6344 0.6344 0.5944 0.5944
0.5053 0.4953 0.3902 0.3902 0.1250 0.3581 0.3113 0.2988 0.2883 0.2724
0.2570 0.2501 0.2429 0.2010 0.1990 0.1892 0.1659 0.1662 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.61237230
Ewald energy TEWEN = 353744.43312265
-Hartree energ DENC = -403760.32561742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.33831857
PAW double counting = 63663.57867276 -62042.40108847
entropy T*S EENTRO = -0.00128363
eigenvalues EBANDS = -2406.70413265
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.51900258 eV
energy without entropy = -410.51771894 energy(sigma->0) = -410.51857470
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12076
total energy-change (2. order) :-0.1216767E+00 (-0.9237042E-03)
number of electron 674.0000010 magnetization 0.8894817
augmentation part 200.3187924 magnetization 0.8477862
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.282644 electrons x Angstroem
Tr[quadrupol] -14376.358564
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002337 eV
added-field ion interaction -15.880746 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54811E-01 rms(broyden)= 0.54809E-01
rms(prec ) = 0.60922E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3737
24.0731 3.4232 3.4232 2.3557 1.8135 1.8135 1.3304 1.3304 1.1124 1.1124
1.1199 0.7241 0.7241 0.6782 0.6782 0.7531 0.7531 0.6307 0.6307 0.6621
0.6621 0.5302 0.3901 0.3901 0.1250 0.3651 0.3482 0.3089 0.2938 0.2866
0.2705 0.2566 0.2493 0.2421 0.1990 0.2010 0.1892 0.1659 0.1662 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.76923120
Ewald energy TEWEN = 353744.43312265
-Hartree energ DENC = -403724.06167891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.12233105
PAW double counting = 63669.91198820 -62048.73735808
entropy T*S EENTRO = -0.00133436
eigenvalues EBANDS = -2449.02761430
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.64067923 eV
energy without entropy = -410.63934487 energy(sigma->0) = -410.64023444
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11698
total energy-change (2. order) :-0.8329884E-01 (-0.6325122E-03)
number of electron 674.0000010 magnetization 0.9487185
augmentation part 200.3302253 magnetization 0.8754168
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.209250 electrons x Angstroem
Tr[quadrupol] -14375.091028
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001281 eV
added-field ion interaction -10.508367 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42045E-01 rms(broyden)= 0.42042E-01
rms(prec ) = 0.43177E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3647
24.0642 3.4816 3.4816 2.5409 1.8182 1.8182 1.3306 1.3306 1.0643 1.0643
1.0917 1.0917 0.7231 0.7231 0.6785 0.6785 0.7088 0.7088 0.6999 0.6152
0.6152 0.5861 0.4569 0.3901 0.3901 0.1250 0.3677 0.3104 0.3104 0.2954
0.2894 0.2659 0.2564 0.2498 0.2424 0.1990 0.2010 0.1892 0.1659 0.1662
0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.14266628
Ewald energy TEWEN = 353744.43312265
-Hartree energ DENC = -403695.49780501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.97273412
PAW double counting = 63677.22072062 -62056.05818037
entropy T*S EENTRO = -0.00145556
eigenvalues EBANDS = -2482.88641411
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.72397807 eV
energy without entropy = -410.72252251 energy(sigma->0) = -410.72349288
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10989
total energy-change (2. order) :-0.2444443E-01 (-0.2567243E-03)
number of electron 674.0000010 magnetization 0.8728310
augmentation part 200.3339253 magnetization 0.7511566
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.170587 electrons x Angstroem
Tr[quadrupol] -14374.465235
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000851 eV
added-field ion interaction -5.512961 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40890E-01 rms(broyden)= 0.40889E-01
rms(prec ) = 0.43166E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3966
23.9040 4.3753 3.7313 2.9129 1.7886 1.7886 1.3298 1.3298 1.4603 1.4603
1.0414 1.0414 0.7241 0.7241 0.8481 0.8481 0.6836 0.6836 0.6244 0.6244
0.6394 0.6394 0.4814 0.3901 0.3901 0.4115 0.1250 0.3616 0.3082 0.3082
0.2911 0.2850 0.2639 0.2563 0.2493 0.2422 0.2010 0.1990 0.1892 0.1659
0.1662 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.13850231
Ewald energy TEWEN = 353744.43312265
-Hartree energ DENC = -403680.39638375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.92384683
PAW double counting = 63679.41844018 -62058.24487646
entropy T*S EENTRO = -0.00125007
eigenvalues EBANDS = -2502.97045749
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.74842250 eV
energy without entropy = -410.74717243 energy(sigma->0) = -410.74800581
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12498
total energy-change (2. order) :-0.9928826E-01 (-0.8651069E-03)
number of electron 674.0000010 magnetization 0.6024658
augmentation part 200.3455195 magnetization 0.4241919
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.097946 electrons x Angstroem
Tr[quadrupol] -14372.597256
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000281 eV
added-field ion interaction -6.672148 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51543E-01 rms(broyden)= 0.51542E-01
rms(prec ) = 0.58174E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4600
23.5655 8.5801 3.0290 3.0290 1.8247 1.8247 1.7083 1.3290 1.3290 1.3577
1.0411 1.0411 1.0310 0.7239 0.7239 0.6845 0.6845 0.7281 0.7281 0.6260
0.6260 0.6500 0.5662 0.4856 0.3901 0.3901 0.1250 0.3685 0.3308 0.3109
0.2964 0.2860 0.2735 0.2559 0.2559 0.2487 0.2418 0.2010 0.1990 0.1892
0.1659 0.1662 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.97988628
Ewald energy TEWEN = 353744.43312265
-Hartree energ DENC = -403648.33455052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.76583104
PAW double counting = 63683.65368670 -62062.49385088
entropy T*S EENTRO = -0.00101822
eigenvalues EBANDS = -2533.80145112
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.84771076 eV
energy without entropy = -410.84669254 energy(sigma->0) = -410.84737135
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11635
total energy-change (2. order) :-0.9511286E-01 (-0.4128207E-03)
number of electron 674.0000010 magnetization 0.3112860
augmentation part 200.3502137 magnetization 0.1700278
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.074896 electrons x Angstroem
Tr[quadrupol] -14371.901493
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000164 eV
added-field ion interaction -5.995822 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43893E-01 rms(broyden)= 0.43893E-01
rms(prec ) = 0.50427E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4704
23.5749 9.8755 2.9316 2.9316 1.9811 1.8377 1.8377 1.3289 1.3289 1.1920
1.1920 1.0246 1.0246 0.7236 0.7236 0.8174 0.8174 0.6820 0.6820 0.6186
0.6186 0.5894 0.5894 0.4989 0.3901 0.3901 0.4253 0.1250 0.3716 0.3251
0.3101 0.2923 0.2904 0.2710 0.2570 0.2519 0.2436 0.2436 0.2010 0.1990
0.1892 0.1659 0.1662 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.65632845
Ewald energy TEWEN = 353744.43312265
-Hartree energ DENC = -403634.71425712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.64346067
PAW double counting = 63686.34046366 -62065.21994908
entropy T*S EENTRO = -0.00124486
eigenvalues EBANDS = -2548.03138131
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.94282362 eV
energy without entropy = -410.94157876 energy(sigma->0) = -410.94240867
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10834
total energy-change (2. order) :-0.2982595E-01 (-0.1269220E-03)
number of electron 674.0000010 magnetization -0.1804515
augmentation part 200.3488772 magnetization -0.2495710
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.085984 electrons x Angstroem
Tr[quadrupol] -14371.917272
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000216 eV
added-field ion interaction -7.396569 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32555E-01 rms(broyden)= 0.32555E-01
rms(prec ) = 0.37833E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4729
24.5246 7.9718 2.8213 2.0223 1.8417 1.8417 1.1651 1.1651 1.2195 1.2195
1.0790 1.0790 1.0091 0.7115 0.7115 0.6478 0.6478 0.6708 0.6407 0.5200
0.5200 0.4359 0.3922 0.3574 0.3140 0.3140 0.2948 0.1641 0.1671 0.1662
0.1878 0.1958 0.1958 0.2011 0.2708 0.2369 0.2555 0.2418 0.2456 0.2499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.25552901
Ewald energy TEWEN = 353744.43312265
-Hartree energ DENC = -403635.89989546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.61539507
PAW double counting = 63687.13666813 -62066.03645310
entropy T*S EENTRO = -0.00156114
eigenvalues EBANDS = -2545.42608805
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.97264958 eV
energy without entropy = -410.97108844 energy(sigma->0) = -410.97212920
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12532
total energy-change (2. order) : 0.3315431E-01 (-0.4709889E-03)
number of electron 674.0000010 magnetization -0.1732924
augmentation part 200.3367054 magnetization -0.1269991
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.157967 electrons x Angstroem
Tr[quadrupol] -14372.697603
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000730 eV
added-field ion interaction -15.002676 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21393E-01 rms(broyden)= 0.21390E-01
rms(prec ) = 0.22091E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4620
24.4940 8.2713 2.8309 1.8830 1.8830 2.0433 1.1596 1.1596 1.3287 1.3287
1.0611 1.0611 1.0403 0.7084 0.7084 0.6564 0.6564 0.6593 0.6593 0.5725
0.5188 0.4316 0.4316 0.3606 0.3499 0.3124 0.3124 0.1634 0.1662 0.1673
0.1867 0.1933 0.1985 0.2054 0.2939 0.2223 0.2701 0.2417 0.2549 0.2460
0.2508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.64890909
Ewald energy TEWEN = 353744.43312265
-Hartree energ DENC = -403657.83854129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.69881682
PAW double counting = 63676.34081294 -62055.17250671
entropy T*S EENTRO = -0.00140558
eigenvalues EBANDS = -2515.99933650
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.93949527 eV
energy without entropy = -410.93808968 energy(sigma->0) = -410.93902674
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10648
total energy-change (2. order) :-0.1890375E-01 (-0.4949755E-04)
number of electron 674.0000010 magnetization -0.1094920
augmentation part 200.3328100 magnetization -0.0607790
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.164489 electrons x Angstroem
Tr[quadrupol] -14372.653715
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000792 eV
added-field ion interaction -16.112894 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16887E-01 rms(broyden)= 0.16887E-01
rms(prec ) = 0.17920E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4913
24.4951 9.5272 2.8232 1.9260 1.9260 2.0399 1.5203 1.5203 1.1653 1.1653
1.2648 1.0583 1.0583 0.7037 0.7037 0.8435 0.6534 0.6534 0.6711 0.6711
0.5074 0.5074 0.4300 0.4056 0.3602 0.3388 0.3103 0.3103 0.1640 0.1670
0.1662 0.1881 0.1914 0.1978 0.2014 0.2940 0.2700 0.2567 0.2398 0.2398
0.2497 0.2468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.53862956
Ewald energy TEWEN = 353744.43312265
-Hartree energ DENC = -403658.90813524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.69225524
PAW double counting = 63678.54283272 -62057.37166580
entropy T*S EENTRO = -0.00136489
eigenvalues EBANDS = -2513.83470657
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.95839902 eV
energy without entropy = -410.95703413 energy(sigma->0) = -410.95794406
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11610
total energy-change (2. order) :-0.3733472E-01 (-0.1155349E-03)
number of electron 674.0000010 magnetization -0.1195837
augmentation part 200.3244696 magnetization -0.0831984
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.177680 electrons x Angstroem
Tr[quadrupol] -14372.707354
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000924 eV
added-field ion interaction -16.874885 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11212E-01 rms(broyden)= 0.11211E-01
rms(prec ) = 0.12398E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4947
24.5406 10.3910 2.8219 2.3011 1.8563 1.8563 1.6383 1.1427 1.1427 1.3088
1.3088 1.0506 1.0506 1.0610 0.7046 0.7046 0.6620 0.6620 0.6613 0.6613
0.5536 0.5180 0.5180 0.4300 0.3864 0.3591 0.1607 0.1667 0.1662 0.1762
0.3195 0.3110 0.1889 0.1988 0.2015 0.2964 0.2845 0.2694 0.2576 0.2424
0.2424 0.2495 0.2495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.77650645
Ewald energy TEWEN = 353744.43312265
-Hartree energ DENC = -403662.59803195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.68034956
PAW double counting = 63682.04681546 -62060.86966349
entropy T*S EENTRO = -0.00146018
eigenvalues EBANDS = -2509.41400556
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.99573374 eV
energy without entropy = -410.99427357 energy(sigma->0) = -410.99524702
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10943
total energy-change (2. order) :-0.2431358E-01 (-0.3664674E-04)
number of electron 674.0000010 magnetization -0.1356905
augmentation part 200.3230063 magnetization -0.0961332
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.185500 electrons x Angstroem
Tr[quadrupol] -14372.774950
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001007 eV
added-field ion interaction -17.064116 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86505E-02 rms(broyden)= 0.86502E-02
rms(prec ) = 0.92574E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4883
24.5595 10.6591 2.8391 2.5832 1.8450 1.8450 1.6199 1.1387 1.1387 1.2692
1.2692 1.3177 0.9687 0.9687 0.7045 0.7045 0.7595 0.7595 0.6492 0.6492
0.5599 0.5599 0.5522 0.4618 0.3913 0.3765 0.3588 0.3146 0.3146 0.1629
0.1669 0.1662 0.1838 0.1884 0.1988 0.2014 0.2950 0.2773 0.2689 0.2573
0.2413 0.2468 0.2468 0.2449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.58719214
Ewald energy TEWEN = 353744.43312265
-Hartree energ DENC = -403664.48267934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.66316299
PAW double counting = 63682.28211710 -62061.11122775
entropy T*S EENTRO = -0.00150774
eigenvalues EBANDS = -2507.34086069
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.02004732 eV
energy without entropy = -411.01853958 energy(sigma->0) = -411.01954474
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10158
total energy-change (2. order) :-0.1421806E-01 (-0.1507014E-04)
number of electron 674.0000010 magnetization -0.0901753
augmentation part 200.3240942 magnetization -0.0465116
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.191524 electrons x Angstroem
Tr[quadrupol] -14372.843097
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001073 eV
added-field ion interaction -17.046844 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85286E-02 rms(broyden)= 0.85284E-02
rms(prec ) = 0.89543E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3222
18.0872 8.3834 2.8436 2.5740 1.8133 1.5536 1.5536 1.0844 1.0844 1.0735
1.0735 1.1204 0.8721 0.7562 0.7562 0.6681 0.6681 0.4266 0.4266 0.5047
0.5047 0.4195 0.3842 0.3535 0.1656 0.1656 0.1677 0.1892 0.2017 0.3196
0.3196 0.3028 0.2984 0.2690 0.2690 0.2733 0.2309 0.2454 0.2417 0.2417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.60439721
Ewald energy TEWEN = 353744.43312265
-Hartree energ DENC = -403665.60899981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.65001378
PAW double counting = 63681.19375177 -62060.02811173
entropy T*S EENTRO = -0.00150235
eigenvalues EBANDS = -2506.22757022
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.03426538 eV
energy without entropy = -411.03276303 energy(sigma->0) = -411.03376460
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11250
total energy-change (2. order) :-0.1742683E-01 (-0.2598076E-04)
number of electron 674.0000010 magnetization 0.0079854
augmentation part 200.3242541 magnetization 0.0377906
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.200986 electrons x Angstroem
Tr[quadrupol] -14372.948390
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001182 eV
added-field ion interaction -16.689638 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73749E-02 rms(broyden)= 0.73745E-02
rms(prec ) = 0.88260E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3275
17.7586 9.0725 2.9814 2.6176 1.9170 1.5628 1.5628 1.2588 1.2588 1.0429
1.0429 1.0822 1.0822 0.7446 0.7446 0.6716 0.6716 0.5586 0.4342 0.4342
0.4575 0.4392 0.4392 0.3788 0.3535 0.1656 0.1656 0.1677 0.1889 0.1998
0.3156 0.3156 0.3024 0.2969 0.2295 0.2295 0.2662 0.2662 0.2617 0.2418
0.2451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.96149529
Ewald energy TEWEN = 353744.43312265
-Hartree energ DENC = -403667.70585405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.64033701
PAW double counting = 63679.79833824 -62058.62628079
entropy T*S EENTRO = -0.00148355
eigenvalues EBANDS = -2504.50200033
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.05169221 eV
energy without entropy = -411.05020866 energy(sigma->0) = -411.05119769
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11351
total energy-change (2. order) :-0.1156376E-01 (-0.2141647E-04)
number of electron 674.0000010 magnetization 0.0473237
augmentation part 200.3239142 magnetization 0.0536645
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.205452 electrons x Angstroem
Tr[quadrupol] -14373.060199
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001235 eV
added-field ion interaction -15.221542 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45751E-02 rms(broyden)= 0.45747E-02
rms(prec ) = 0.58046E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3423
17.6919 9.7816 3.3027 2.5729 2.0348 1.5550 1.5550 1.4953 1.4953 1.0408
1.0408 1.0746 1.0746 0.7444 0.7444 0.6734 0.6734 0.6585 0.4283 0.4283
0.4854 0.4854 0.4374 0.3807 0.1656 0.1656 0.1677 0.3490 0.3490 0.1889
0.2001 0.3161 0.3001 0.3001 0.2253 0.2281 0.2873 0.2682 0.2682 0.2523
0.2425 0.2452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.42953731
Ewald energy TEWEN = 353744.43312265
-Hartree energ DENC = -403668.85661709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.63381782
PAW double counting = 63678.54566333 -62057.36563718
entropy T*S EENTRO = -0.00153642
eigenvalues EBANDS = -2504.83223971
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.06325597 eV
energy without entropy = -411.06171955 energy(sigma->0) = -411.06274383
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8830
total energy-change (2. order) :-0.4441694E-02 (-0.6192005E-05)
number of electron 674.0000010 magnetization 0.0407256
augmentation part 200.3236815 magnetization 0.0362942
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.208777 electrons x Angstroem
Tr[quadrupol] -14373.155778
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001275 eV
added-field ion interaction -14.222046 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33439E-02 rms(broyden)= 0.33436E-02
rms(prec ) = 0.35511E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3426
17.6258 9.9960 3.5952 2.5319 2.1649 1.7960 1.5658 1.5658 1.3691 1.0463
1.0463 1.1228 1.1228 0.7489 0.7194 0.7194 0.6768 0.6768 0.5929 0.4204
0.4204 0.4819 0.4819 0.3868 0.3820 0.1656 0.1656 0.1677 0.3529 0.1889
0.2000 0.3340 0.2153 0.3172 0.2991 0.2991 0.2292 0.2784 0.2652 0.2602
0.2486 0.2421 0.2450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.42899392
Ewald energy TEWEN = 353744.43312265
-Hartree energ DENC = -403669.79501724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.63184293
PAW double counting = 63677.30293719 -62056.11623830
entropy T*S EENTRO = -0.00153083
eigenvalues EBANDS = -2504.90244130
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.06769766 eV
energy without entropy = -411.06616683 energy(sigma->0) = -411.06718739
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7650
total energy-change (2. order) :-0.2182459E-02 (-0.2891638E-05)
number of electron 674.0000010 magnetization 0.0048624
augmentation part 200.3235162 magnetization -0.0001926
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.212786 electrons x Angstroem
Tr[quadrupol] -14373.225225
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001325 eV
added-field ion interaction -13.860293 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23959E-02 rms(broyden)= 0.23957E-02
rms(prec ) = 0.26832E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3539
17.9706 10.0885 3.9360 2.4502 2.4502 1.8555 1.6290 1.6290 1.3088 1.0023
1.0023 1.1354 1.1354 0.8623 0.7526 0.7526 0.7499 0.6543 0.6543 0.4269
0.4269 0.5101 0.5101 0.4320 0.3923 0.3857 0.3633 0.1655 0.1655 0.1676
0.1891 0.3298 0.1993 0.3170 0.2159 0.3005 0.2965 0.2264 0.2744 0.2659
0.2585 0.2458 0.2425 0.2436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.79069662
Ewald energy TEWEN = 353744.43312265
-Hartree energ DENC = -403670.65907922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.63088090
PAW double counting = 63676.35966902 -62055.16757299
entropy T*S EENTRO = -0.00153094
eigenvalues EBANDS = -2504.40669948
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.06988012 eV
energy without entropy = -411.06834918 energy(sigma->0) = -411.06936981
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7529
total energy-change (2. order) :-0.1643120E-02 (-0.2655922E-05)
number of electron 674.0000010 magnetization 0.0042436
augmentation part 200.3240972 magnetization 0.0052293
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.217525 electrons x Angstroem
Tr[quadrupol] -14373.273928
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001384 eV
added-field ion interaction -14.168955 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16756E-02 rms(broyden)= 0.16753E-02
rms(prec ) = 0.21664E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2185
11.5155 9.9843 2.6251 2.6251 2.1714 1.3681 1.3681 1.5916 1.5916 1.0292
1.0292 1.1786 0.7892 0.7892 0.7472 0.7472 0.5982 0.4446 0.4446 0.5084
0.5084 0.4150 0.3907 0.1652 0.1673 0.1662 0.1887 0.2100 0.3492 0.3492
0.3266 0.3155 0.2959 0.2259 0.2758 0.2646 0.2544 0.2369 0.2447 0.2430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.48197555
Ewald energy TEWEN = 353744.43312265
-Hartree energ DENC = -403671.58694003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.62920380
PAW double counting = 63675.55694708 -62054.36373468
entropy T*S EENTRO = -0.00151297
eigenvalues EBANDS = -2503.17121795
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.07152324 eV
energy without entropy = -411.07001027 energy(sigma->0) = -411.07101892
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6838
total energy-change (2. order) :-0.8982745E-03 (-0.1201650E-05)
number of electron 674.0000010 magnetization -0.0046074
augmentation part 200.3246001 magnetization -0.0048155
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.218519 electrons x Angstroem
Tr[quadrupol] -14373.246879
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001397 eV
added-field ion interaction -14.885699 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11654E-02 rms(broyden)= 0.11650E-02
rms(prec ) = 0.14055E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2229
11.7510 9.8886 2.7911 2.7911 2.3628 1.3561 1.3561 1.7034 1.7034 1.0276
1.0276 1.1755 0.8329 0.8329 0.7265 0.7265 0.6237 0.6237 0.4681 0.4681
0.5075 0.4243 0.3967 0.3727 0.3497 0.3353 0.1952 0.1871 0.1672 0.1661
0.1661 0.3155 0.2166 0.2962 0.2877 0.2754 0.2674 0.2364 0.2517 0.2452
0.2431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.76521847
Ewald energy TEWEN = 353744.43312265
-Hartree energ DENC = -403671.67287701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.62752927
PAW double counting = 63675.60584357 -62054.41485899
entropy T*S EENTRO = -0.00151163
eigenvalues EBANDS = -2502.36552116
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.07242152 eV
energy without entropy = -411.07090988 energy(sigma->0) = -411.07191764
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6830
total energy-change (2. order) :-0.6805995E-03 (-0.1174660E-05)
number of electron 674.0000010 magnetization -0.0015340
augmentation part 200.3248269 magnetization -0.0002682
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.221045 electrons x Angstroem
Tr[quadrupol] -14373.243869
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001429 eV
added-field ion interaction -15.717293 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95170E-03 rms(broyden)= 0.95120E-03
rms(prec ) = 0.10379E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2223
11.8675 9.9655 2.9857 2.7452 2.3508 1.8477 1.8477 1.3340 1.3340 1.0334
1.0334 1.0421 1.0421 0.7975 0.7975 0.7050 0.7050 0.5779 0.5779 0.5124
0.5124 0.4476 0.4008 0.3903 0.3558 0.3502 0.1652 0.1652 0.1903 0.1660
0.1670 0.2148 0.3186 0.3119 0.2960 0.2772 0.2358 0.2426 0.2454 0.2517
0.2665 0.2623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.93359201
Ewald energy TEWEN = 353744.43312265
-Hartree energ DENC = -403672.29211730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.62728396
PAW double counting = 63675.39611482 -62054.20513293
entropy T*S EENTRO = -0.00151164
eigenvalues EBANDS = -2500.91508700
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.07310212 eV
energy without entropy = -411.07159047 energy(sigma->0) = -411.07259824
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6013
total energy-change (2. order) :-0.3317742E-03 (-0.6643998E-06)
number of electron 674.0000010 magnetization -0.0057683
augmentation part 200.3246040 magnetization -0.0048458
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.223058 electrons x Angstroem
Tr[quadrupol] -14373.231774
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001456 eV
added-field ion interaction -16.525954 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66684E-03 rms(broyden)= 0.66614E-03
rms(prec ) = 0.82215E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2236
12.1306 9.6518 3.4783 2.6135 2.2574 1.9744 1.9744 1.3556 1.3556 1.1829
1.1829 1.0270 1.0270 0.7973 0.7973 0.7192 0.7192 0.6332 0.5894 0.4952
0.4952 0.4954 0.4147 0.4147 0.3837 0.1907 0.1689 0.1689 0.1657 0.1668
0.3535 0.3438 0.2152 0.3152 0.2955 0.3022 0.2312 0.2754 0.2667 0.2428
0.2453 0.2504 0.2518
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.12490506
Ewald energy TEWEN = 353744.43312265
-Hartree energ DENC = -403672.82714722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.62808752
PAW double counting = 63675.79509923 -62054.60646656
entropy T*S EENTRO = -0.00151100
eigenvalues EBANDS = -2499.57015688
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.07343389 eV
energy without entropy = -411.07192289 energy(sigma->0) = -411.07293022
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6290
total energy-change (2. order) :-0.2562805E-03 (-0.4664101E-06)
number of electron 674.0000010 magnetization -0.0063821
augmentation part 200.3245231 magnetization -0.0044500
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.222928 electrons x Angstroem
Tr[quadrupol] -14373.726413
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001454 eV
added-field ion interaction -7.204493 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15103E-02 rms(broyden)= 0.15099E-02
rms(prec ) = 0.21357E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2166
12.2088 9.5070 3.5798 2.5525 2.3914 2.0364 2.0364 1.3493 1.3493 1.2565
1.2565 1.0310 1.0310 0.8394 0.8394 0.7179 0.7179 0.6497 0.4941 0.4941
0.5876 0.5317 0.5317 0.0897 0.4299 0.3890 0.1646 0.1661 0.1672 0.1896
0.3649 0.3502 0.2144 0.3332 0.3151 0.2991 0.2991 0.2316 0.2756 0.2689
0.2428 0.2452 0.2531 0.2518
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.44636751
Ewald energy TEWEN = 353744.43312265
-Hartree energ DENC = -403673.32041101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.62863499
PAW double counting = 63675.96084661 -62054.77397585
entropy T*S EENTRO = -0.00150854
eigenvalues EBANDS = -2508.39739984
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.07369017 eV
energy without entropy = -411.07218163 energy(sigma->0) = -411.07318732
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3597
total energy-change (2. order) :-0.5373499E-04 (-0.1019330E-06)
number of electron 674.0000010 magnetization -0.0088591
augmentation part 200.3244862 magnetization -0.0068111
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.222619 electrons x Angstroem
Tr[quadrupol] -14373.964169
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001450 eV
added-field ion interaction -2.545028 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91710E-03 rms(broyden)= 0.91660E-03
rms(prec ) = 0.13084E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1264
10.7665 5.3446 3.6199 2.5923 2.0003 1.8923 1.8923 1.4235 1.4235 1.0931
1.0931 0.9110 0.9110 0.7414 0.7414 0.6821 0.6821 0.5463 0.5463 0.5933
0.0996 0.4523 0.4523 0.1730 0.1659 0.1674 0.1921 0.3780 0.3780 0.3523
0.3367 0.3113 0.3057 0.2853 0.2315 0.2735 0.2669 0.2543 0.2416 0.2438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.10583640
Ewald energy TEWEN = 353744.43312265
-Hartree energ DENC = -403673.34913077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.62863487
PAW double counting = 63676.01616485 -62054.82927483
entropy T*S EENTRO = -0.00150859
eigenvalues EBANDS = -2513.02822180
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.07374391 eV
energy without entropy = -411.07223531 energy(sigma->0) = -411.07324104
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5258
total energy-change (2. order) :-0.1002097E-03 (-0.2119595E-06)
number of electron 674.0000010 magnetization -0.0069682
augmentation part 200.3245084 magnetization -0.0044931
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 -0.223512 electrons x Angstroem
Tr[quadrupol] -14374.065961
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001461 eV
added-field ion interaction -0.554622 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13836E-02 rms(broyden)= 0.13832E-02
rms(prec ) = 0.19610E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1388
10.7736 4.9440 4.9440 2.5901 2.2326 1.8570 1.8570 1.2580 1.2580 1.2204
1.0241 1.0241 0.9898 0.7746 0.7746 0.7117 0.7117 0.6644 0.6644 0.0361
0.5715 0.4971 0.4465 0.4082 0.1722 0.1659 0.1674 0.3824 0.1921 0.3530
0.3366 0.3126 0.3076 0.2315 0.2398 0.2434 0.2502 0.2629 0.2855 0.2732
0.2800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.09623155
Ewald energy TEWEN = 353744.43312265
-Hartree energ DENC = -403673.31682812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.62826355
PAW double counting = 63675.91465151 -62054.72716588
entropy T*S EENTRO = -0.00151057
eigenvalues EBANDS = -2515.05124213
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.07384412 eV
energy without entropy = -411.07233355 energy(sigma->0) = -411.07334059
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3826
total energy-change (2. order) :-0.6314123E-04 (-0.1123025E-06)
number of electron 674.0000010 magnetization -0.0021915
augmentation part 200.3244985 magnetization -0.0003318
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.224899 electrons x Angstroem
Tr[quadrupol] -14374.122076
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001480 eV
added-field ion interaction 0.112947 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95579E-03 rms(broyden)= 0.95531E-03
rms(prec ) = 0.13432E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1433
10.8489 5.3749 4.9910 2.5859 2.3395 1.8470 1.8470 1.2826 1.2826 1.2745
1.0497 1.0497 0.8245 0.8245 0.9258 0.7675 0.7675 0.6548 0.6548 0.0390
0.5298 0.5298 0.4977 0.4301 0.3857 0.3758 0.1721 0.1659 0.1674 0.1921
0.3519 0.3352 0.3099 0.3048 0.2855 0.2734 0.2657 0.2298 0.2580 0.2494
0.2433 0.2356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.76378221
Ewald energy TEWEN = 353744.43312265
-Hartree energ DENC = -403673.68441438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.62876232
PAW double counting = 63675.84698112 -62054.66005965
entropy T*S EENTRO = -0.00150960
eigenvalues EBANDS = -2515.35120525
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.07390726 eV
energy without entropy = -411.07239766 energy(sigma->0) = -411.07340406
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3495
total energy-change (2. order) :-0.1970372E-04 (-0.6397509E-07)
number of electron 674.0000010 magnetization 0.0007817
augmentation part 200.3244315 magnetization 0.0014874
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.225586 electrons x Angstroem
Tr[quadrupol] -14374.129976
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001489 eV
added-field ion interaction 0.113292 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97471E-03 rms(broyden)= 0.97424E-03
rms(prec ) = 0.14133E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1471
10.8696 6.1734 4.5766 2.5801 2.3786 1.8791 1.8791 1.3051 1.3051 1.5202
1.0258 1.0258 0.8620 0.8620 0.9039 0.9039 0.7668 0.6648 0.6648 0.6185
0.0414 0.4940 0.4940 0.4473 0.4026 0.3833 0.1714 0.1658 0.1676 0.1903
0.2010 0.3532 0.3352 0.3095 0.3095 0.2312 0.2945 0.2860 0.2669 0.2734
0.2444 0.2430 0.2521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.76411818
Ewald energy TEWEN = 353744.43312265
-Hartree energ DENC = -403673.82353706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.62910217
PAW double counting = 63675.87236497 -62054.68564321
entropy T*S EENTRO = -0.00150940
eigenvalues EBANDS = -2515.21257857
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.07392696 eV
energy without entropy = -411.07241756 energy(sigma->0) = -411.07342383
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3370
total energy-change (2. order) :-0.2785044E-04 (-0.4805747E-07)
number of electron 674.0000010 magnetization -0.0001187
augmentation part 200.3244053 magnetization -0.0001121
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.226129 electrons x Angstroem
Tr[quadrupol] -14374.136340
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001496 eV
added-field ion interaction 0.113565 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84005E-03 rms(broyden)= 0.83951E-03
rms(prec ) = 0.12219E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1460
10.9181 6.1951 4.6471 2.6339 2.4912 1.8720 1.8720 1.7762 1.3211 1.3211
1.0762 1.0762 0.8612 0.8612 0.9129 0.9129 0.7903 0.6749 0.6749 0.6229
0.0440 0.5120 0.4470 0.4470 0.4287 0.3866 0.3826 0.1712 0.1658 0.1674
0.1931 0.1832 0.3522 0.3347 0.3133 0.3065 0.2304 0.2859 0.2798 0.2667
0.2732 0.2519 0.2443 0.2430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.76438376
Ewald energy TEWEN = 353744.43312265
-Hartree energ DENC = -403673.92178252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.62928670
PAW double counting = 63675.85291241 -62054.66623610
entropy T*S EENTRO = -0.00151105
eigenvalues EBANDS = -2515.11476398
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.07395481 eV
energy without entropy = -411.07244376 energy(sigma->0) = -411.07345113
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2812
total energy-change (2. order) :-0.4601142E-04 (-0.1953053E-07)
number of electron 674.0000010 magnetization 0.0019294
augmentation part 200.3244240 magnetization 0.0020949
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 -0.226792 electrons x Angstroem
Tr[quadrupol] -14374.108289
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001505 eV
added-field ion interaction -0.562761 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74499E-03 rms(broyden)= 0.74439E-03
rms(prec ) = 0.10970E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1199
10.4074 5.2968 4.3172 2.4750 2.4750 1.8926 1.8926 1.8231 1.0439 1.0439
1.0150 0.7126 0.7126 0.8569 0.8026 0.6722 0.0390 0.6247 0.5525 0.5025
0.1661 0.1661 0.1781 0.4316 0.3838 0.3838 0.3690 0.2138 0.2664 0.2664
0.3367 0.3291 0.3052 0.3052 0.2764 0.2734 0.2366 0.2576 0.2506 0.2426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.08804904
Ewald energy TEWEN = 353744.43312265
-Hartree energ DENC = -403673.99804419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.62927258
PAW double counting = 63675.82048942 -62054.63393539
entropy T*S EENTRO = -0.00150980
eigenvalues EBANDS = -2514.36207845
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.07400082 eV
energy without entropy = -411.07249103 energy(sigma->0) = -411.07349756
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3453
total energy-change (2. order) :-0.2290789E-04 (-0.4808392E-07)
number of electron 674.0000010 magnetization 0.0005091
augmentation part 200.3244345 magnetization 0.0002241
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.227195 electrons x Angstroem
Tr[quadrupol] -14374.078981
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001510 eV
added-field ion interaction -1.241626 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36179E-03 rms(broyden)= 0.36053E-03
rms(prec ) = 0.52378E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1148
10.5659 5.3172 4.3204 2.5329 2.5329 1.9126 1.9126 1.8959 1.0563 1.0563
1.0221 0.7231 0.7231 0.8585 0.8144 0.6609 0.6609 0.0345 0.5658 0.4523
0.4523 0.4338 0.4338 0.1662 0.1662 0.1747 0.3858 0.2014 0.3592 0.2650
0.2650 0.3286 0.3081 0.3081 0.3032 0.2345 0.2426 0.2517 0.2579 0.2769
0.2733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.40917896
Ewald energy TEWEN = 353744.43312265
-Hartree energ DENC = -403674.07040956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.62938628
PAW double counting = 63675.79868384 -62054.61208279
entropy T*S EENTRO = -0.00150928
eigenvalues EBANDS = -2513.61102714
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.07402373 eV
energy without entropy = -411.07251445 energy(sigma->0) = -411.07352064
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2692
total energy-change (2. order) :-0.1930953E-04 (-0.1445580E-07)
number of electron 674.0000010 magnetization -0.0008066
augmentation part 200.3244445 magnetization -0.0008132
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.227581 electrons x Angstroem
Tr[quadrupol] -14374.048580
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001515 eV
added-field ion interaction -1.922747 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21207E-03 rms(broyden)= 0.20992E-03
rms(prec ) = 0.30718E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1199
10.7673 5.3809 4.2327 2.6530 2.6530 1.9718 1.9718 1.9020 1.0956 1.0956
1.0306 0.8917 0.7284 0.7284 0.8103 0.6684 0.6684 0.6613 0.6613 0.0281
0.5009 0.4260 0.4260 0.3857 0.1661 0.1667 0.1737 0.1909 0.3599 0.2715
0.2715 0.3303 0.3303 0.3160 0.3160 0.2347 0.2692 0.2741 0.2741 0.2580
0.2498 0.2424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.72805219
Ewald energy TEWEN = 353744.43312265
-Hartree energ DENC = -403674.12063177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.62937584
PAW double counting = 63675.77674270 -62054.59013502
entropy T*S EENTRO = -0.00150929
eigenvalues EBANDS = -2512.87969366
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.07404304 eV
energy without entropy = -411.07253375 energy(sigma->0) = -411.07353994
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2658
total energy-change (2. order) :-0.1859805E-04 (-0.1319878E-07)
number of electron 674.0000010 magnetization -0.0016524
augmentation part 200.3244531 magnetization -0.0014459
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.227988 electrons x Angstroem
Tr[quadrupol] -14374.017321
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001521 eV
added-field ion interaction -2.606409 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16346E-03 rms(broyden)= 0.16068E-03
rms(prec ) = 0.23287E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1347
10.9729 5.6311 4.4623 2.7438 2.7438 2.0073 2.0073 1.8264 1.1868 1.1868
1.0790 0.9424 0.7127 0.7127 0.8234 0.8234 0.7068 0.7068 0.6378 0.0342
0.5056 0.4596 0.4596 0.1845 0.1734 0.1661 0.1666 0.3915 0.3793 0.3595
0.2776 0.2776 0.3326 0.3146 0.3146 0.2299 0.2880 0.2416 0.2798 0.2729
0.2494 0.2561 0.2622
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.04438461
Ewald energy TEWEN = 353744.43312265
-Hartree energ DENC = -403674.15377621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.62934737
PAW double counting = 63675.75085291 -62054.56412185
entropy T*S EENTRO = -0.00150973
eigenvalues EBANDS = -2512.16299469
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.07406164 eV
energy without entropy = -411.07255190 energy(sigma->0) = -411.07355839
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2858
total energy-change (2. order) :-0.1445166E-04 (-0.2200221E-07)
number of electron 674.0000010 magnetization -0.0016529
augmentation part 200.3244657 magnetization -0.0013037
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.228401 electrons x Angstroem
Tr[quadrupol] -14373.986328
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001526 eV
added-field ion interaction -3.292600 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12696E-03 rms(broyden)= 0.12336E-03
rms(prec ) = 0.16713E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1617
11.0143 6.1526 4.8308 3.1469 2.5660 2.0406 2.0406 1.6443 1.6443 1.5049
1.0248 0.9118 0.8732 0.8732 0.6812 0.6812 0.7095 0.7095 0.6386 0.5362
0.5362 0.0497 0.4942 0.4075 0.3934 0.3852 0.1664 0.1664 0.1733 0.1867
0.3555 0.3278 0.2763 0.2763 0.2306 0.3069 0.3069 0.2399 0.2896 0.2830
0.2732 0.2495 0.2549 0.2622
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.35818804
Ewald energy TEWEN = 353744.43312265
-Hartree energ DENC = -403674.19029403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.62933276
PAW double counting = 63675.72300149 -62054.53614273
entropy T*S EENTRO = -0.00150938
eigenvalues EBANDS = -2511.44040821
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.07407609 eV
energy without entropy = -411.07256671 energy(sigma->0) = -411.07357296
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 75) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3080
total energy-change (2. order) :-0.1058600E-04 (-0.2968728E-07)
number of electron 674.0000010 magnetization -0.0005494
augmentation part 200.3244694 magnetization -0.0002088
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.228731 electrons x Angstroem
Tr[quadrupol] -14373.954112
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001531 eV
added-field ion interaction -3.979803 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87110E-04 rms(broyden)= 0.81775E-04
rms(prec ) = 0.99381E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1261
10.7806 5.3509 3.2338 2.3661 2.3661 2.2280 1.7487 1.4807 1.3023 1.3023
1.0122 0.9364 0.8534 0.7643 0.7592 0.7592 0.0418 0.6375 0.6375 0.5658
0.5276 0.4256 0.1666 0.1736 0.4051 0.1895 0.3751 0.3658 0.2213 0.2285
0.3330 0.3289 0.3165 0.2461 0.2530 0.2545 0.2666 0.2824 0.2824 0.2734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.67098075
Ewald energy TEWEN = 353744.43312265
-Hartree energ DENC = -403674.20649361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.62931228
PAW double counting = 63675.70606175 -62054.51905399
entropy T*S EENTRO = -0.00150945
eigenvalues EBANDS = -2510.73714037
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.07408668 eV
energy without entropy = -411.07257722 energy(sigma->0) = -411.07358352
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 76) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2487
total energy-change (2. order) :-0.1426728E-05 (-0.7249380E-08)
number of electron 674.0000010 magnetization -0.0005494
augmentation part 200.3244694 magnetization -0.0002088
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.228896 electrons x Angstroem
Tr[quadrupol] -14373.920677
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001533 eV
added-field ion interaction -4.665606 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.98517611
Ewald energy TEWEN = 353744.43312265
-Hartree energ DENC = -403674.22072536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.62934934
PAW double counting = 63675.70007416 -62054.51302870
entropy T*S EENTRO = -0.00150989
eigenvalues EBANDS = -2510.03717973
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.07408810 eV
energy without entropy = -411.07257821 energy(sigma->0) = -411.07358480
--------------------------------------------------------------------------------------------------------
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 -73.8025 2 -73.7910 3 -73.7975 4 -73.8078 5 -73.8022
6 -73.8063 7 -73.8023 8 -73.8044 9 -73.8126 10 -73.7933
11 -73.8017 12 -73.7915 13 -73.8073 14 -73.8017 15 -73.8078
16 -73.7971 17 -74.3146 18 -74.3300 19 -74.3063 20 -74.3172
21 -74.3114 22 -74.3244 23 -74.3154 24 -74.3319 25 -74.3153
26 -74.3126 27 -74.3209 28 -74.3140 29 -74.3281 30 -74.3211
31 -74.3233 32 -74.3240 33 -74.3320 34 -74.3130 35 -74.3415
36 -74.3179 37 -74.3139 38 -74.3060 39 -74.3164 40 -74.3187
41 -74.3184 42 -74.3173 43 -74.3213 44 -74.3141 45 -74.3139
46 -74.3187 47 -74.3447 48 -74.3089 49 -73.8106 50 -73.7926
51 -73.8345 52 -73.8141 53 -73.8636 54 -73.7753 55 -73.8203
56 -73.8079 57 -73.8067 58 -73.8046 59 -73.8020 60 -73.8224
61 -73.8091 62 -73.8354 63 -73.7788 64 -73.8038 65 -38.7345
66 -43.0577 67 -40.3354 68 -40.7265 69 -74.9091 70 -76.3351
71 -77.6760 72 -77.7464 73 -95.3262
E-fermi : -0.1515 XC(G=0): -5.1369 alpha+bet : -5.3907
Fermi energy: -0.1515080177
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9080 1.00000
2 -23.1204 1.00000
3 -21.2087 1.00000
4 -19.8007 1.00000
5 -11.1275 1.00000
6 -9.8756 1.00000
7 -9.7453 1.00000
8 -9.4058 1.00000
9 -8.3913 1.00000
10 -8.2316 1.00000
11 -8.0327 1.00000
12 -7.9111 1.00000
13 -7.9107 1.00000
14 -7.9079 1.00000
15 -7.9062 1.00000
16 -7.9040 1.00000
17 -7.9000 1.00000
18 -7.2772 1.00000
19 -7.2261 1.00000
20 -6.9804 1.00000
21 -6.9779 1.00000
22 -6.9752 1.00000
23 -6.8399 1.00000
24 -6.8364 1.00000
25 -6.8355 1.00000
26 -6.8288 1.00000
27 -6.8241 1.00000
28 -6.8201 1.00000
29 -6.8178 1.00000
30 -6.8165 1.00000
31 -6.8144 1.00000
32 -6.3761 1.00000
33 -6.3750 1.00000
34 -6.3721 1.00000
35 -6.2963 1.00000
36 -6.0931 1.00000
37 -6.0766 1.00000
38 -6.0743 1.00000
39 -6.0720 1.00000
40 -6.0705 1.00000
41 -6.0695 1.00000
42 -6.0667 1.00000
43 -6.0648 1.00000
44 -6.0626 1.00000
45 -6.0608 1.00000
46 -6.0602 1.00000
47 -6.0571 1.00000
48 -6.0557 1.00000
49 -6.0508 1.00000
50 -6.0493 1.00000
51 -5.9761 1.00000
52 -5.9683 1.00000
53 -5.9672 1.00000
54 -5.9104 1.00000
55 -5.9067 1.00000
56 -5.9048 1.00000
57 -5.9018 1.00000
58 -5.8998 1.00000
59 -5.8955 1.00000
60 -5.7451 1.00000
61 -5.7330 1.00000
62 -5.7133 1.00000
63 -5.7109 1.00000
64 -5.7102 1.00000
65 -5.7007 1.00000
66 -5.5900 1.00000
67 -5.5869 1.00000
68 -5.5821 1.00000
69 -5.5811 1.00000
70 -5.5778 1.00000
71 -5.5763 1.00000
72 -5.4162 1.00000
73 -5.2738 1.00000
74 -5.2393 1.00000
75 -5.2364 1.00000
76 -5.2336 1.00000
77 -5.2315 1.00000
78 -5.2269 1.00000
79 -5.1991 1.00000
80 -5.1499 1.00000
81 -5.1421 1.00000
82 -5.1142 1.00000
83 -5.0878 1.00000
84 -5.0827 1.00000
85 -5.0754 1.00000
86 -5.0738 1.00000
87 -5.0698 1.00000
88 -5.0660 1.00000
89 -5.0440 1.00000
90 -5.0351 1.00000
91 -5.0319 1.00000
92 -5.0293 1.00000
93 -5.0286 1.00000
94 -5.0278 1.00000
95 -4.9554 1.00000
96 -4.6406 1.00000
97 -4.6344 1.00000
98 -4.6243 1.00000
99 -4.6188 1.00000
100 -4.6152 1.00000
101 -4.6121 1.00000
102 -4.5732 1.00000
103 -4.5705 1.00000
104 -4.5672 1.00000
105 -4.5638 1.00000
106 -4.5625 1.00000
107 -4.5602 1.00000
108 -4.5584 1.00000
109 -4.5566 1.00000
110 -4.5553 1.00000
111 -4.5533 1.00000
112 -4.5467 1.00000
113 -4.5212 1.00000
114 -4.4356 1.00000
115 -4.4309 1.00000
116 -4.4291 1.00000
117 -4.4272 1.00000
118 -4.4242 1.00000
119 -4.4222 1.00000
120 -4.1669 1.00000
121 -4.1463 1.00000
122 -4.1442 1.00000
123 -4.1396 1.00000
124 -4.1357 1.00000
125 -4.1306 1.00000
126 -4.1223 1.00000
127 -4.1213 1.00000
128 -4.1159 1.00000
129 -4.0570 1.00000
130 -4.0543 1.00000
131 -4.0439 1.00000
132 -4.0117 1.00000
133 -3.9946 1.00000
134 -3.9907 1.00000
135 -3.9784 1.00000
136 -3.9764 1.00000
137 -3.9710 1.00000
138 -3.9700 1.00000
139 -3.8482 1.00000
140 -3.8391 1.00000
141 -3.8373 1.00000
142 -3.8355 1.00000
143 -3.8298 1.00000
144 -3.8208 1.00000
145 -3.8167 1.00000
146 -3.8143 1.00000
147 -3.8138 1.00000
148 -3.7031 1.00000
149 -3.7008 1.00000
150 -3.6317 1.00000
151 -3.6092 1.00000
152 -3.6043 1.00000
153 -3.6002 1.00000
154 -3.5956 1.00000
155 -3.5909 1.00000
156 -3.5408 1.00000
157 -3.5109 1.00000
158 -3.4989 1.00000
159 -3.4947 1.00000
160 -3.3543 1.00000
161 -3.3525 1.00000
162 -3.3499 1.00000
163 -3.3466 1.00000
164 -3.3402 1.00000
165 -3.3380 1.00000
166 -3.2822 1.00000
167 -3.2469 1.00000
168 -3.2435 1.00000
169 -3.2425 1.00000
170 -3.2366 1.00000
171 -3.2318 1.00000
172 -3.2255 1.00000
173 -3.2181 1.00000
174 -3.1933 1.00000
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spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.75770
E6 (eV) : -19.9735
E8 (eV) : -17.7842
% E8 : 47.10
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65231 1353.65231 1353.65231
Ewald 389288.22252388492.56166************ -492.05933 -207.52558 -41.17538
Hartree399504.31314398974.74564************ -283.47102 -196.03663 25.62678
E(xc) -2993.08944 -2993.54751 -3011.39924 -0.68124 -0.14899 -0.22036
Local ************************806681.20851 745.66475 407.20788 -0.28993
n-local 311.49137 300.14112 234.91610 -1.97074 3.67788 1.46340
augment 3337.10249 3338.77578 3450.56129 0.71221 -1.38159 0.06498
Kinetic 9873.77354 9883.95773 10168.57924 25.00864 -5.97493 10.90918
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.70971 -39.63688 -26.55073 0.02073 0.01736 0.01595
-------------------------------------------------------------------------------------
Total -41.59013 -59.63468 9.51770 -6.77599 -0.16462 -3.60538
in kB -21.54606 -30.89416 4.93071 -3.51035 -0.08528 -1.86779
external pressure = -15.84 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086898910 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000
5.543449090 9.601536320 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412180 0.000000000 0.000000000 0.034420550
length of vectors
11.086898910 11.086898913 29.052412180 0.104149999 0.104149999 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00059 6.36633 0.02094 0.004911 -0.002978 -0.002443
9.61740 8.76692 0.01596 0.005451 -0.000565 0.002488
8.23188 6.36728 0.02368 -0.002055 -0.004993 -0.024403
6.84388 8.76704 0.02969 -0.000902 -0.000247 -0.012147
12.38509 3.96475 0.02194 0.005134 -0.000789 -0.008886
11.00276 1.56226 0.03129 -0.001483 -0.000230 -0.001015
9.61722 3.96492 0.02554 0.000383 -0.003884 -0.013555
2.68779 1.56434 0.02000 -0.000367 -0.000760 0.002868
15.15899 8.76663 0.03360 0.003590 -0.000991 -0.004067
13.77076 6.36795 0.01801 0.003887 -0.002436 -0.007194
12.38594 8.76620 0.02288 0.003955 0.000156 0.005333
5.45817 6.36721 0.01961 0.000514 -0.006121 -0.013011
8.23012 1.56238 0.02761 -0.000608 0.002710 -0.000125
6.84654 3.96361 0.02267 -0.004404 -0.000226 -0.009481
5.45898 1.56303 0.02582 0.003736 0.001976 -0.007301
4.07211 3.96394 0.01757 0.004753 0.001559 -0.015651
12.38640 7.16122 2.31813 0.000912 -0.001660 0.002142
11.00257 4.75705 2.32000 -0.016566 0.002817 0.006730
9.61782 7.16386 2.31595 -0.009347 0.000884 -0.006831
13.77112 4.75944 2.30601 0.014336 0.005487 0.016071
11.00269 9.56055 2.32333 -0.005754 -0.006215 0.009958
4.07548 2.36024 2.31858 -0.002074 -0.000521 -0.009689
8.23409 9.56494 2.31552 -0.004693 -0.021374 0.030177
12.39042 2.35537 2.32129 0.005464 0.003776 0.000465
8.23156 4.75918 2.31531 -0.004013 0.017128 -0.011901
6.84199 7.16035 2.31700 0.007899 0.002597 0.000084
5.45781 4.75720 2.30707 0.002738 0.014566 0.026805
15.15900 7.15895 2.31903 0.007038 -0.004145 0.006416
9.61836 2.35424 2.32315 0.002779 -0.000215 -0.000234
13.77167 9.55991 2.32784 0.007254 0.001538 -0.000087
6.84523 2.35835 2.32287 -0.006441 -0.005583 -0.007752
16.54582 9.55363 2.33717 0.004217 -0.012027 0.005540
5.46158 3.15022 4.57534 -0.033508 -0.002148 -0.066919
4.06632 5.55038 4.55420 0.017929 0.001907 -0.002718
2.67836 3.14962 4.56968 0.024365 0.006756 -0.002691
12.38214 5.54936 4.57010 -0.000069 0.001942 -0.022546
6.84519 0.75463 4.58846 0.004705 0.002399 -0.021414
11.00057 7.95538 4.58318 0.003731 0.001963 -0.021262
4.07149 0.75755 4.58304 -0.000322 -0.000485 -0.020025
13.77284 7.96157 4.57860 -0.005287 -0.014275 -0.012426
9.62085 5.55170 4.56974 -0.012955 0.001655 -0.014671
8.24158 3.14850 4.57237 -0.017514 0.018256 0.004133
6.84351 5.55476 4.55842 0.000342 -0.022269 0.021406
11.00418 3.14267 4.58237 -0.019976 0.025810 -0.018915
8.22915 7.97065 4.56600 0.006309 -0.034092 -0.010790
1.29785 0.75282 4.58912 0.001222 -0.007507 -0.020733
5.45812 7.94759 4.59801 -0.004665 -0.008234 -0.020098
9.61841 0.74972 4.59363 -0.008968 0.001385 -0.021576
6.84618 3.93259 6.84087 0.047716 -0.003104 0.094534
5.45257 1.53889 6.88583 0.008538 0.024879 -0.009417
4.04491 3.93311 6.83532 0.054016 -0.002640 -0.004717
8.22993 1.54220 6.88867 -0.004092 0.059608 0.091119
5.45318 6.34409 6.85743 0.017541 -0.037954 -0.007265
15.15166 8.75137 6.89488 0.004415 -0.005600 -0.002019
13.75195 6.35554 6.84033 0.003110 -0.002641 0.019323
12.38299 8.75220 6.88798 -0.004602 0.001907 -0.009475
2.67689 1.54254 6.88543 0.004193 -0.002200 -0.012306
12.37654 3.94696 6.87890 0.006451 0.001052 -0.015721
10.99752 1.54568 6.89658 0.003880 -0.003845 -0.026484
9.62715 3.94666 6.87523 -0.146544 -0.039986 0.194265
9.61517 8.75553 6.88346 0.001040 -0.008672 -0.015591
8.24565 6.36967 6.82702 -0.064694 0.057083 -0.157831
6.84508 8.75540 6.89045 -0.008071 -0.013873 -0.017679
11.00001 6.35294 6.88264 -0.006302 -0.003785 -0.038596
8.35727 3.53768 9.42897 0.277019 0.624274 2.062934
8.08940 5.31886 8.85030 5.279244 2.051043 -14.318379
5.50757 4.85405 9.58045 1.944545 -0.604447 0.990892
4.72563 6.18863 9.56520 0.113961 2.034881 1.095198
7.84823 5.23887 9.61998 -5.684074 -1.498448 13.752217
4.77421 5.31967 9.23276 -2.151027 -1.071121 -2.063535
8.60811 3.48881 10.76439 2.013073 -5.865017 -4.401698
6.41259 4.58273 11.35854 -16.611091 0.776363 -0.944001
7.66620 4.35729 11.37877 14.916173 3.579945 4.036173
-----------------------------------------------------------------------------------
total drift: -0.000234 0.000081 0.004313
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -448.8317880546 eV
energy without entropy= -448.8302781610 energy(sigma->0) = -448.83128476
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.791
2 0.375 0.213 7.203 7.791
3 0.375 0.214 7.202 7.791
4 0.375 0.214 7.202 7.791
5 0.375 0.214 7.203 7.792
6 0.376 0.214 7.202 7.792
7 0.375 0.214 7.202 7.792
8 0.375 0.214 7.202 7.791
9 0.376 0.215 7.201 7.791
10 0.374 0.213 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.375 0.213 7.203 7.791
13 0.375 0.214 7.202 7.791
14 0.375 0.214 7.202 7.791
15 0.375 0.214 7.201 7.791
16 0.375 0.213 7.203 7.791
17 0.365 0.273 7.197 7.835
18 0.366 0.273 7.196 7.835
19 0.365 0.272 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 0.273 7.197 7.836
23 0.365 0.273 7.198 7.836
24 0.366 0.274 7.196 7.835
25 0.365 0.273 7.198 7.837
26 0.365 0.273 7.198 7.836
27 0.366 0.274 7.197 7.837
28 0.365 0.273 7.198 7.836
29 0.365 0.273 7.196 7.835
30 0.365 0.273 7.197 7.835
31 0.366 0.273 7.197 7.836
32 0.365 0.273 7.197 7.835
33 0.366 0.274 7.196 7.836
34 0.366 0.274 7.199 7.839
35 0.366 0.275 7.195 7.836
36 0.365 0.273 7.198 7.837
37 0.365 0.272 7.198 7.835
38 0.364 0.271 7.198 7.834
39 0.365 0.272 7.198 7.835
40 0.365 0.273 7.198 7.836
41 0.366 0.273 7.198 7.837
42 0.366 0.273 7.198 7.837
43 0.366 0.274 7.197 7.837
44 0.366 0.274 7.199 7.838
45 0.366 0.273 7.199 7.838
46 0.365 0.273 7.197 7.836
47 0.365 0.274 7.192 7.831
48 0.365 0.273 7.199 7.837
49 0.373 0.215 7.214 7.802
50 0.375 0.214 7.205 7.794
51 0.369 0.213 7.211 7.792
52 0.375 0.216 7.202 7.793
53 0.361 0.215 7.206 7.782
54 0.374 0.213 7.206 7.794
55 0.376 0.215 7.208 7.800
56 0.376 0.215 7.202 7.793
57 0.376 0.215 7.202 7.793
58 0.376 0.215 7.203 7.794
59 0.375 0.215 7.202 7.792
60 0.376 0.218 7.204 7.798
61 0.376 0.215 7.202 7.793
62 0.379 0.220 7.214 7.813
63 0.374 0.213 7.206 7.792
64 0.375 0.215 7.203 7.793
65 0.715 0.267 0.122 1.104
66 1.399 1.058 0.516 2.973
67 1.217 0.716 0.393 2.327
68 1.231 0.699 0.392 2.322
69 0.148 0.658 0.000 0.806
70 0.145 0.651 0.000 0.796
71 0.155 0.634 0.000 0.789
72 0.154 0.657 0.000 0.811
73 0.515 0.730 0.179 1.424
--------------------------------------------------
tot 29.36 21.68 462.44 513.48
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): 6614.785
User time (sec): 5253.834
System time (sec): 1360.951
Elapsed time (sec): 6627.828
Maximum memory used (kb): 213488.
Average memory used (kb): N/A
Minor page faults: 618382
Major page faults: 6
Voluntary context switches: 3285