iterations/neb1_max2_image01_iter13_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.27 14:42:06
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.661 0.663 0.001- 10 2.77 3 2.77 11 2.77 2 2.77 7 2.77 5 2.77 19 2.79 17 2.80
18 2.80
2 0.411 0.913 0.000- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80
21 2.81
3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.77 14 2.78 26 2.79 25 2.80
19 2.80
4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 8 2.77 3 2.77 2 2.77 26 2.79 23 2.80
32 2.80
5 0.911 0.413 0.001- 7 2.77 8 2.77 6 2.77 16 2.77 10 2.77 1 2.77 18 2.79 20 2.79
24 2.81
6 0.911 0.163 0.001- 4 2.77 9 2.77 5 2.77 8 2.77 7 2.77 13 2.77 29 2.79 32 2.80
24 2.80
7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 3 2.77 13 2.78 25 2.79 18 2.80
29 2.80
8 0.161 0.163 0.001- 16 2.77 15 2.77 2 2.77 5 2.77 6 2.77 4 2.77 23 2.79 24 2.80
22 2.81
9 0.911 0.913 0.001- 13 2.77 6 2.77 12 2.77 11 2.77 10 2.77 4 2.77 28 2.79 30 2.80
32 2.80
10 0.911 0.663 0.000- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 28 2.80 17 2.80
20 2.80
11 0.661 0.913 0.001- 10 2.77 2 2.77 1 2.77 13 2.77 15 2.77 9 2.77 21 2.80 17 2.80
30 2.80
12 0.161 0.663 0.000- 9 2.77 4 2.77 10 2.77 16 2.77 3 2.77 14 2.78 26 2.79 28 2.80
27 2.80
13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.78 29 2.80 31 2.80
30 2.80
14 0.411 0.413 0.001- 15 2.77 7 2.77 13 2.77 16 2.77 3 2.78 12 2.78 27 2.79 25 2.79
31 2.81
15 0.411 0.163 0.001- 8 2.77 2 2.77 11 2.77 13 2.77 14 2.77 16 2.77 31 2.80 21 2.80
22 2.80
16 0.161 0.413 0.001- 8 2.77 15 2.77 5 2.77 14 2.77 12 2.77 10 2.78 27 2.79 20 2.79
22 2.81
17 0.745 0.746 0.080- 40 2.77 19 2.77 36 2.77 21 2.77 28 2.77 38 2.77 30 2.77 18 2.77
20 2.77 1 2.80 10 2.80 11 2.80
18 0.745 0.496 0.080- 41 2.75 36 2.76 20 2.77 17 2.77 25 2.77 24 2.77 29 2.77 44 2.77
19 2.78 5 2.79 7 2.80 1 2.80
19 0.495 0.746 0.080- 45 2.76 41 2.76 21 2.77 17 2.77 23 2.77 38 2.77 26 2.78 25 2.78
18 2.78 1 2.79 3 2.80 2 2.80
20 0.995 0.496 0.080- 34 2.75 24 2.77 36 2.77 18 2.77 28 2.77 22 2.77 27 2.77 17 2.77
35 2.78 16 2.79 5 2.79 10 2.80
21 0.495 0.996 0.080- 19 2.77 30 2.77 23 2.77 38 2.77 17 2.77 37 2.77 31 2.77 22 2.77
39 2.77 15 2.80 11 2.80 2 2.81
22 0.245 0.246 0.080- 27 2.76 31 2.76 35 2.76 33 2.76 39 2.77 23 2.77 24 2.77 20 2.77
21 2.77 15 2.80 16 2.81 8 2.81
23 0.245 0.997 0.080- 45 2.75 24 2.76 21 2.77 22 2.77 19 2.77 32 2.78 39 2.78 26 2.78
46 2.78 8 2.79 4 2.80 2 2.80
24 0.995 0.246 0.080- 44 2.75 23 2.76 20 2.77 35 2.77 46 2.77 22 2.77 18 2.77 32 2.78
29 2.78 8 2.80 6 2.80 5 2.81
25 0.495 0.496 0.079- 43 2.75 41 2.77 42 2.77 31 2.77 18 2.77 27 2.77 29 2.77 19 2.78
26 2.78 7 2.79 14 2.79 3 2.80
26 0.244 0.746 0.079- 43 2.75 45 2.77 32 2.77 28 2.77 47 2.77 27 2.77 19 2.78 25 2.78
23 2.78 4 2.79 3 2.79 12 2.79
27 0.245 0.496 0.079- 43 2.75 34 2.76 22 2.76 31 2.77 20 2.77 25 2.77 26 2.77 28 2.77
33 2.79 16 2.79 14 2.79 12 2.80
28 0.995 0.746 0.079- 34 2.76 20 2.77 17 2.77 47 2.77 26 2.77 40 2.77 30 2.77 32 2.77
27 2.77 9 2.79 10 2.80 12 2.80
29 0.745 0.246 0.080- 42 2.75 44 2.76 32 2.77 30 2.77 25 2.77 18 2.77 31 2.77 48 2.78
24 2.78 6 2.79 13 2.80 7 2.80
30 0.744 0.996 0.080- 40 2.76 21 2.77 37 2.77 31 2.77 17 2.77 29 2.77 28 2.77 48 2.77
32 2.77 9 2.80 13 2.80 11 2.80
31 0.495 0.246 0.080- 42 2.75 22 2.76 27 2.77 33 2.77 30 2.77 25 2.77 21 2.77 29 2.77
37 2.77 15 2.80 13 2.80 14 2.81
32 0.995 0.996 0.080- 47 2.75 48 2.77 29 2.77 26 2.77 46 2.77 28 2.77 30 2.77 23 2.78
24 2.78 6 2.80 4 2.80 9 2.80
33 0.329 0.329 0.158- 49 2.75 22 2.76 37 2.77 31 2.77 39 2.77 34 2.77 43 2.77 35 2.77
42 2.78 27 2.79 51 2.80 50 2.81
34 0.078 0.579 0.157- 20 2.75 28 2.76 27 2.76 35 2.77 36 2.77 33 2.77 40 2.78 53 2.78
43 2.78 47 2.78 55 2.80 51 2.81
35 0.079 0.329 0.158- 22 2.76 44 2.77 39 2.77 34 2.77 46 2.77 24 2.77 36 2.77 33 2.77
51 2.78 20 2.78 58 2.80 57 2.81
36 0.828 0.578 0.157- 41 2.76 18 2.76 17 2.77 20 2.77 34 2.77 35 2.77 44 2.77 38 2.78
55 2.78 40 2.78 64 2.81 58 2.81
37 0.578 0.079 0.158- 40 2.77 39 2.77 38 2.77 33 2.77 30 2.77 21 2.77 42 2.77 31 2.77
48 2.78 52 2.79 56 2.80 50 2.80
38 0.578 0.829 0.158- 21 2.77 41 2.77 37 2.77 17 2.77 45 2.77 40 2.77 39 2.77 19 2.77
36 2.78 64 2.80 61 2.80 56 2.81
39 0.328 0.080 0.158- 45 2.76 35 2.77 22 2.77 37 2.77 46 2.77 33 2.77 21 2.77 38 2.77
23 2.78 61 2.80 50 2.80 57 2.81
40 0.828 0.830 0.157- 30 2.76 48 2.77 37 2.77 17 2.77 47 2.77 28 2.77 38 2.77 34 2.78
55 2.78 36 2.78 54 2.81 56 2.81
41 0.579 0.579 0.157- 18 2.75 36 2.76 62 2.76 19 2.76 25 2.77 38 2.77 43 2.77 42 2.78
44 2.78 60 2.79 45 2.80 64 2.82
42 0.579 0.328 0.157- 29 2.75 31 2.75 48 2.76 25 2.77 44 2.77 37 2.77 33 2.78 41 2.78
49 2.78 43 2.78 60 2.79 52 2.82
43 0.328 0.580 0.156- 25 2.75 26 2.75 27 2.75 33 2.77 41 2.77 47 2.78 34 2.78 42 2.78
45 2.78 53 2.79 62 2.79 49 2.80
44 0.830 0.328 0.157- 46 2.75 24 2.75 29 2.76 48 2.76 35 2.77 60 2.77 36 2.77 42 2.77
18 2.77 41 2.78 58 2.81 59 2.82
45 0.327 0.831 0.157- 23 2.75 46 2.75 62 2.76 39 2.76 19 2.76 26 2.77 47 2.77 38 2.77
43 2.78 41 2.80 63 2.82 61 2.82
46 0.078 0.080 0.158- 44 2.75 45 2.75 35 2.77 39 2.77 47 2.77 24 2.77 32 2.77 48 2.77
23 2.78 63 2.80 57 2.80 59 2.81
47 0.078 0.830 0.157- 53 2.75 32 2.75 48 2.76 46 2.77 45 2.77 40 2.77 28 2.77 26 2.77
43 2.78 34 2.78 63 2.81 54 2.82
48 0.828 0.079 0.158- 47 2.76 42 2.76 44 2.76 40 2.77 32 2.77 46 2.77 30 2.77 29 2.78
37 2.78 52 2.79 54 2.80 59 2.80
49 0.412 0.412 0.235- 66 2.73 33 2.75 52 2.78 50 2.78 42 2.78 53 2.79 51 2.79 43 2.80
60 2.80 62 2.82
50 0.412 0.161 0.237- 61 2.75 56 2.76 57 2.77 52 2.78 49 2.78 51 2.80 39 2.80 37 2.80
33 2.81
51 0.159 0.413 0.236- 58 2.75 57 2.77 55 2.77 35 2.78 49 2.79 50 2.80 53 2.80 33 2.80
34 2.81
52 0.662 0.162 0.237- 54 2.76 56 2.77 59 2.77 49 2.78 50 2.78 60 2.79 48 2.79 37 2.79
42 2.82
53 0.161 0.664 0.235- 47 2.75 68 2.76 54 2.76 63 2.76 34 2.78 43 2.79 55 2.79 49 2.79
62 2.80 51 2.80
54 0.911 0.913 0.237- 52 2.76 53 2.76 59 2.77 56 2.77 55 2.77 63 2.78 48 2.80 40 2.81
47 2.82
55 0.910 0.663 0.236- 64 2.75 56 2.76 54 2.77 51 2.77 58 2.78 40 2.78 36 2.78 53 2.79
34 2.80
56 0.661 0.912 0.237- 55 2.76 50 2.76 64 2.77 52 2.77 61 2.77 54 2.77 37 2.80 38 2.81
40 2.81
57 0.161 0.162 0.237- 63 2.76 61 2.76 59 2.77 51 2.77 50 2.77 58 2.77 46 2.80 39 2.81
35 2.81
58 0.911 0.412 0.237- 60 2.74 51 2.75 59 2.77 64 2.77 57 2.77 55 2.78 35 2.80 44 2.81
36 2.81
59 0.912 0.162 0.237- 60 2.76 63 2.76 57 2.77 54 2.77 52 2.77 58 2.77 48 2.80 46 2.81
44 2.82
60 0.664 0.412 0.235- 58 2.74 59 2.76 64 2.77 44 2.77 41 2.79 52 2.79 42 2.79 49 2.80
62 2.81
61 0.411 0.913 0.237- 62 2.74 50 2.75 57 2.76 56 2.77 63 2.77 64 2.78 39 2.80 38 2.80
45 2.82
62 0.412 0.666 0.234- 66 2.26 61 2.74 64 2.75 45 2.76 63 2.76 41 2.76 43 2.79 53 2.80
60 2.81 49 2.82
63 0.161 0.913 0.237- 57 2.76 62 2.76 59 2.76 53 2.76 61 2.77 54 2.78 46 2.80 47 2.81
45 2.82
64 0.662 0.663 0.237- 62 2.75 55 2.75 56 2.77 60 2.77 58 2.77 61 2.78 38 2.80 36 2.81
41 2.82
65 0.543 0.400 0.320- 69 1.00 66 1.60
66 0.450 0.559 0.303- 69 0.97 65 1.60 62 2.26 49 2.73
67 0.252 0.501 0.326- 70 0.98 68 1.56
68 0.104 0.633 0.325- 70 0.98 67 1.56 53 2.76
69 0.445 0.482 0.318- 66 0.97 65 1.00
70 0.153 0.532 0.322- 68 0.98 67 0.98
71 0.596 0.388 0.382-
72 0.331 0.519 0.399-
73 0.472 0.408 0.406-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6660
direct lattice vectors reciprocal lattice vectors
11.086899180 0.000000000 0.000000000 0.090196545 -0.052074996 0.000000000
5.543449320 9.601536500 0.000000000 0.000000000 0.104149997 0.000000000
0.000000000 0.000000000 29.052411640 0.000000000 0.000000000 0.034420550
length of vectors
11.086899180 11.086899184 29.052411640 0.104149997 0.104149997 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660950520 0.663145600 0.000631670
0.411157910 0.913075030 0.000450130
0.411136290 0.663167930 0.000552710
0.160884040 0.913212440 0.000688030
0.911021380 0.412957070 0.000696800
0.911340190 0.162785680 0.000972900
0.661248590 0.412923670 0.000675830
0.161250070 0.163165210 0.000815040
0.910914900 0.913077560 0.000815430
0.910683450 0.663186570 0.000496680
0.660995310 0.912926820 0.000672560
0.160851810 0.663155420 0.000386810
0.661225550 0.162628080 0.000837060
0.411294560 0.412778480 0.000547480
0.411152420 0.162883160 0.000967360
0.161130290 0.412808430 0.000685670
0.744580270 0.745986740 0.079756490
0.745066260 0.495748850 0.079629820
0.494730720 0.746323170 0.079546180
0.994689050 0.495963380 0.079504630
0.494848970 0.995878740 0.079903330
0.245263600 0.246460380 0.080220120
0.244754780 0.996712540 0.079541770
0.995460770 0.246006970 0.079952640
0.494981900 0.495795590 0.079319800
0.244444590 0.746168320 0.079251690
0.244849350 0.495770070 0.079323950
0.994537400 0.745875810 0.079482250
0.745061780 0.245589360 0.079737040
0.744480240 0.995958280 0.079971850
0.494689410 0.245997070 0.079919580
0.994781630 0.995931500 0.080040330
0.328666550 0.329335010 0.157906650
0.077899010 0.578877210 0.156697800
0.078623590 0.328967440 0.157817320
0.828220930 0.578487040 0.157319780
0.578030410 0.079013390 0.157877990
0.578085080 0.829172920 0.157656050
0.328059520 0.079566090 0.157814400
0.827888060 0.829715660 0.157411920
0.579090140 0.578919310 0.156852990
0.579396540 0.328440340 0.156984570
0.328472860 0.579576970 0.156291940
0.829879410 0.327658320 0.157295640
0.326919450 0.831443340 0.156657530
0.078234640 0.079510410 0.157843920
0.077816670 0.829850170 0.157245470
0.828484490 0.078970620 0.157841030
0.411648070 0.411828490 0.235082480
0.411628690 0.161103260 0.237208630
0.159153650 0.412842880 0.236379500
0.662092980 0.161558920 0.236766470
0.160815580 0.664202680 0.234540010
0.911098680 0.912559770 0.237065250
0.909698330 0.663357340 0.235624690
0.661365660 0.912391530 0.237071670
0.161362090 0.161882170 0.237231570
0.911273450 0.412105480 0.236840020
0.911821750 0.161817760 0.237216230
0.664194760 0.411956500 0.235338530
0.411389000 0.913226370 0.236871210
0.412058850 0.666024320 0.234234410
0.161433530 0.913177370 0.236817230
0.661749610 0.662696040 0.236802620
0.542582970 0.400155180 0.319817860
0.450045940 0.558778840 0.303370630
0.251597290 0.500758110 0.326292290
0.104351300 0.633377370 0.324786700
0.445402460 0.481789520 0.317730850
0.152522230 0.531921010 0.322181850
0.596310850 0.387900020 0.381643320
0.330617080 0.519278270 0.399375710
0.471723990 0.408082020 0.405983020
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065515 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716666 0.034716666 0.034420550
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 -0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970586
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899180 0.000000000 0.000000000 0.090196545 -0.052074996 0.000000000
5.543449320 9.601536500 0.000000000 0.000000000 0.104149997 0.000000000
0.000000000 0.000000000 29.052411640 0.000000000 0.000000000 0.034420550
length of vectors
11.086899180 11.086899184 29.052411640 0.104149997 0.104149997 0.034420550
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006551 -0.01735833 0.00000000 0.222
0.03006551 0.01735833 0.00000000 0.222
0.00000000 0.03471667 0.00000000 0.222
-0.03006551 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 -0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.66095052 0.66314560 0.00063167
0.41115791 0.91307503 0.00045013
0.41113629 0.66316793 0.00055271
0.16088404 0.91321244 0.00068803
0.91102138 0.41295707 0.00069680
0.91134019 0.16278568 0.00097290
0.66124859 0.41292367 0.00067583
0.16125007 0.16316521 0.00081504
0.91091490 0.91307756 0.00081543
0.91068345 0.66318657 0.00049668
0.66099531 0.91292682 0.00067256
0.16085181 0.66315542 0.00038681
0.66122555 0.16262808 0.00083706
0.41129456 0.41277848 0.00054748
0.41115242 0.16288316 0.00096736
0.16113029 0.41280843 0.00068567
0.74458027 0.74598674 0.07975649
0.74506626 0.49574885 0.07962982
0.49473072 0.74632317 0.07954618
0.99468905 0.49596338 0.07950463
0.49484897 0.99587874 0.07990333
0.24526360 0.24646038 0.08022012
0.24475478 0.99671254 0.07954177
0.99546077 0.24600697 0.07995264
0.49498190 0.49579559 0.07931980
0.24444459 0.74616832 0.07925169
0.24484935 0.49577007 0.07932395
0.99453740 0.74587581 0.07948225
0.74506178 0.24558936 0.07973704
0.74448024 0.99595828 0.07997185
0.49468941 0.24599707 0.07991958
0.99478163 0.99593150 0.08004033
0.32866655 0.32933501 0.15790665
0.07789901 0.57887721 0.15669780
0.07862359 0.32896744 0.15781732
0.82822093 0.57848704 0.15731978
0.57803041 0.07901339 0.15787799
0.57808508 0.82917292 0.15765605
0.32805952 0.07956609 0.15781440
0.82788806 0.82971566 0.15741192
0.57909014 0.57891931 0.15685299
0.57939654 0.32844034 0.15698457
0.32847286 0.57957697 0.15629194
0.82987941 0.32765832 0.15729564
0.32691945 0.83144334 0.15665753
0.07823464 0.07951041 0.15784392
0.07781667 0.82985017 0.15724547
0.82848449 0.07897062 0.15784103
0.41164807 0.41182849 0.23508248
0.41162869 0.16110326 0.23720863
0.15915365 0.41284288 0.23637950
0.66209298 0.16155892 0.23676647
0.16081558 0.66420268 0.23454001
0.91109868 0.91255977 0.23706525
0.90969833 0.66335734 0.23562469
0.66136566 0.91239153 0.23707167
0.16136209 0.16188217 0.23723157
0.91127345 0.41210548 0.23684002
0.91182175 0.16181776 0.23721623
0.66419476 0.41195650 0.23533853
0.41138900 0.91322637 0.23687121
0.41205885 0.66602432 0.23423441
0.16143353 0.91317737 0.23681723
0.66174961 0.66269604 0.23680262
0.54258297 0.40015518 0.31981786
0.45004594 0.55877884 0.30337063
0.25159729 0.50075811 0.32629229
0.10435130 0.63337737 0.32478670
0.44540246 0.48178952 0.31773085
0.15252223 0.53192101 0.32218185
0.59631085 0.38790002 0.38164332
0.33061708 0.51927827 0.39937571
0.47172399 0.40808202 0.40598302
position of ions in cartesian coordinates (Angst):
11.00400580 6.36721668 0.01835154
9.62005145 8.76692323 0.01307736
8.23446441 6.36743109 0.01605756
6.84605201 8.76824257 0.01998893
12.38960878 3.96502238 0.02024372
11.00633097 1.56299265 0.02826509
9.62021789 3.96470169 0.01963449
2.69226134 1.56663672 0.02367888
15.16082084 8.76694752 0.02369021
13.77299674 6.36761006 0.01442975
12.38915192 8.76550018 0.01953949
5.45951626 6.36731097 0.01123776
8.23246153 1.56147945 0.02431861
6.84819790 3.96330764 0.01590561
5.46133997 1.56392861 0.02810414
4.07481789 3.96359521 0.01992037
12.39042607 7.16261891 2.31711838
11.00863313 4.75995068 2.31343831
9.62223428 7.16584916 2.31100837
13.77736507 4.76201050 2.30980124
11.00694396 9.56196607 2.32138443
4.08545343 2.36639833 2.33058795
8.23879702 9.56997183 2.31088024
12.40030037 2.36204490 2.32281701
8.23623215 4.76039945 2.30443148
6.84647879 7.16436236 2.30245272
5.46289632 4.76015442 2.30455205
15.16106064 7.16155381 2.30915105
9.62183701 2.35803520 2.31655331
13.77502161 9.56272978 2.32337511
6.84824390 2.36194985 2.32185654
16.54993943 9.56247265 2.32536461
5.46954484 3.16212212 4.58756900
4.07263495 5.55811066 4.55244899
2.69530615 3.15859288 4.58497374
12.38921554 5.55436443 4.57051901
6.84657160 0.75864995 4.58673635
11.00564906 7.96133406 4.58028846
4.07823341 0.76395672 4.58488891
13.77819816 7.96654519 4.57319590
9.62952385 5.55851489 4.55695763
8.24440340 3.15353191 4.56078035
6.85460104 5.56482943 4.54065778
11.01714664 3.14602332 4.56981768
8.23358700 7.98313358 4.55127905
1.30814149 0.76342210 4.58574654
5.46297794 7.96783670 4.56836012
9.62309364 0.75823929 4.58566258
6.84685101 3.95418628 6.82971298
5.45675354 1.54683883 6.89148276
4.05309405 3.96392598 6.86739454
8.23615180 1.55121387 6.87863695
5.46492002 6.37736628 6.81395292
15.15998804 8.76197594 6.88731723
13.76302146 6.36924971 6.84546549
12.39029060 8.76036058 6.88750375
2.68639083 1.55431756 6.89214923
12.38768271 3.95684581 6.88077375
11.00630436 1.55369913 6.89170356
9.64752032 3.95541537 6.83715185
9.62345247 8.76837632 6.88167990
8.26052699 6.39485682 6.80507450
6.85194974 8.76790585 6.88011165
11.01037312 6.36290022 6.87968719
8.23380265 3.84210457 9.29148012
8.08717614 5.36513543 8.81364842
5.56536099 4.80804727 9.47957792
4.66802769 6.08139594 9.43583690
7.60890796 4.62591966 9.23084744
4.63967575 5.10725899 9.36015973
8.76154238 3.72443620 11.08765883
6.54411101 4.98586926 11.60282753
7.49213831 3.91821441 11.79478582
--------------------------------------------------------------------------------------------------------
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 4626 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8992
total energy-change (2. order) : 0.4224506E+04 (-0.2538448E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem
Tr[quadrupol] -14403.534704
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005135 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741634
Ewald energy TEWEN = 352754.04697531
-Hartree energ DENC = -403238.86669644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.62008530
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00091420
eigenvalues EBANDS = 2468.24476671
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4224.50601844 eV
energy without entropy = 4224.50510424 energy(sigma->0) = 4224.50571371
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10984
total energy-change (2. order) :-0.4327725E+04 (-0.3927246E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem
Tr[quadrupol] -14403.534704
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005135 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741634
Ewald energy TEWEN = 352754.04697531
-Hartree energ DENC = -403238.86669644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.62008530
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00493935
eigenvalues EBANDS = -1859.47479199
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -103.21939381 eV
energy without entropy = -103.21445446 energy(sigma->0) = -103.21774736
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10240
total energy-change (2. order) :-0.3237223E+03 (-0.3022241E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem
Tr[quadrupol] -14403.534704
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005135 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741634
Ewald energy TEWEN = 352754.04697531
-Hartree energ DENC = -403238.86669644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.62008530
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00928657
eigenvalues EBANDS = -2183.21132443
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.94170033 eV
energy without entropy = -426.95098690 energy(sigma->0) = -426.94479585
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10840
total energy-change (2. order) :-0.8505290E+01 (-0.8404323E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem
Tr[quadrupol] -14403.534704
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005135 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741634
Ewald energy TEWEN = 352754.04697531
-Hartree energ DENC = -403238.86669644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.62008530
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01102926
eigenvalues EBANDS = -2191.71835710
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.44699031 eV
energy without entropy = -435.45801957 energy(sigma->0) = -435.45066673
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11040
total energy-change (2. order) :-0.2880137E+00 (-0.2872528E+00)
number of electron 674.0000009 magnetization 69.8701766
augmentation part 188.3252419 magnetization 53.6416438
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem
Tr[quadrupol] -14403.534704
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005135 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99555E+01 rms(broyden)= 0.99550E+01
rms(prec ) = 0.10032E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741634
Ewald energy TEWEN = 352754.04697531
-Hartree energ DENC = -403238.86669644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.62008530
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01109848
eigenvalues EBANDS = -2192.00643997
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.73500397 eV
energy without entropy = -435.74610244 energy(sigma->0) = -435.73870346
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9701
total energy-change (2. order) : 0.4589500E+02 (-0.1114686E+02)
number of electron 674.0000009 magnetization 67.2574780
augmentation part 199.4638495 magnetization 50.6303759
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.877297 electrons x Angstroem
Tr[quadrupol] -14390.217338
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.022516 eV
added-field ion interaction 9.990864 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73612E+01 rms(broyden)= 0.73605E+01
rms(prec ) = 0.79407E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8854
0.8854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.62062928
Ewald energy TEWEN = 352754.04697531
-Hartree energ DENC = -402395.04844317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.13671841
PAW double counting = 52075.07092353 -50367.04706304
entropy T*S EENTRO = 0.00675981
eigenvalues EBANDS = -2914.57713940
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.84000596 eV
energy without entropy = -389.84676577 energy(sigma->0) = -389.84225923
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11416
total energy-change (2. order) :-0.4367183E+03 (-0.4611507E+02)
number of electron 674.0000008 magnetization 65.7908210
augmentation part 181.1159790 magnetization 45.7244659
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -6.706067 electrons x Angstroem
Tr[quadrupol] -14396.255788
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.315630 eV
added-field ion interaction -356.486461 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15217E+02 rms(broyden)= 0.15216E+02
rms(prec ) = 0.20583E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5877
1.0368 0.1385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 995.85019102
Ewald energy TEWEN = 352754.04697531
-Hartree energ DENC = -403203.64308858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.97988118
PAW double counting = 55815.65202815 -54138.85760469
entropy T*S EENTRO = 0.01291195
eigenvalues EBANDS = -2136.55022139
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -826.55829373 eV
energy without entropy = -826.57120568 energy(sigma->0) = -826.56259771
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9986
total energy-change (2. order) : 0.3308896E+03 (-0.1131081E+02)
number of electron 674.0000009 magnetization 62.8898341
augmentation part 195.5260912 magnetization 50.9710276
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 1.986102 electrons x Angstroem
Tr[quadrupol] -14405.945349
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.115399 eV
added-field ion interaction 93.727265 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91390E+01 rms(broyden)= 0.91387E+01
rms(prec ) = 0.10240E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6151
1.3701 0.3160 0.1592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1447.26414785
Ewald energy TEWEN = 352754.04697531
-Hartree energ DENC = -402973.24607093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.35699323
PAW double counting = 57722.80067632 -56070.14989460
entropy T*S EENTRO = -0.00541983
eigenvalues EBANDS = -2462.68669280
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -495.66865213 eV
energy without entropy = -495.66323230 energy(sigma->0) = -495.66684552
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10158
total energy-change (2. order) : 0.6797443E+02 (-0.6650503E+01)
number of electron 674.0000009 magnetization 60.0046030
augmentation part 199.4704126 magnetization 50.0839010
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.711671 electrons x Angstroem
Tr[quadrupol] -14383.686339
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014817 eV
added-field ion interaction -25.091474 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61518E+01 rms(broyden)= 0.61515E+01
rms(prec ) = 0.84353E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7142
1.6974 0.6774 0.3635 0.1187
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.54599070
Ewald energy TEWEN = 352754.04697531
-Hartree energ DENC = -402351.27573937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.07010616
PAW double counting = 60568.66918813 -58946.83477215
entropy T*S EENTRO = -0.00154642
eigenvalues EBANDS = -2871.86505715
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.69422148 eV
energy without entropy = -427.69267506 energy(sigma->0) = -427.69370600
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10310
total energy-change (2. order) : 0.4938387E+02 (-0.3862217E+01)
number of electron 674.0000009 magnetization 57.8562784
augmentation part 200.0450211 magnetization 42.6021057
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -2.243870 electrons x Angstroem
Tr[quadrupol] -14412.320131
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.147297 eV
added-field ion interaction -105.891736 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34311E+01 rms(broyden)= 0.34310E+01
rms(prec ) = 0.48892E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7189
1.8185 0.6551 0.6551 0.3447 0.1211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1247.61324833
Ewald energy TEWEN = 352754.04697531
-Hartree energ DENC = -403024.79377040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.90060602
PAW double counting = 61173.62613174 -59546.07471847
entropy T*S EENTRO = -0.01242106
eigenvalues EBANDS = -2078.56703412
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.31034934 eV
energy without entropy = -378.29792828 energy(sigma->0) = -378.30620898
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10453
total energy-change (2. order) :-0.1040793E+02 (-0.2198601E+01)
number of electron 674.0000010 magnetization 56.3019323
augmentation part 200.3212622 magnetization 40.4866283
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.442820 electrons x Angstroem
Tr[quadrupol] -14423.423631
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005737 eV
added-field ion interaction -22.218563 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46077E+01 rms(broyden)= 0.46071E+01
rms(prec ) = 0.60662E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6894
2.1240 0.6697 0.4782 0.4782 0.1217 0.2647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.42798202
Ewald energy TEWEN = 352754.04697531
-Hartree energ DENC = -403174.10877967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.08427591
PAW double counting = 61752.38125289 -60127.53821986
entropy T*S EENTRO = -0.01874042
eigenvalues EBANDS = -2019.94365487
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.71827536 eV
energy without entropy = -388.69953494 energy(sigma->0) = -388.71202856
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9972
total energy-change (2. order) : 0.1382573E+02 (-0.5948083E+00)
number of electron 674.0000010 magnetization 55.4354585
augmentation part 200.4986789 magnetization 39.7071489
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.140684 electrons x Angstroem
Tr[quadrupol] -14417.776847
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000579 eV
added-field ion interaction -6.639109 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29186E+01 rms(broyden)= 0.29185E+01
rms(prec ) = 0.37040E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6593
2.0091 0.5984 0.5984 0.5066 0.5066 0.1215 0.2748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.01259339
Ewald energy TEWEN = 352754.04697531
-Hartree energ DENC = -403061.10546335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.09021035
PAW double counting = 62420.00719163 -60803.14234800
entropy T*S EENTRO = 0.00055222
eigenvalues EBANDS = -2125.75289297
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.89254809 eV
energy without entropy = -374.89310031 energy(sigma->0) = -374.89273217
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10198
total energy-change (2. order) : 0.1986854E+01 (-0.3183111E+00)
number of electron 674.0000010 magnetization 54.4506568
augmentation part 201.1552281 magnetization 38.2028953
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.256350 electrons x Angstroem
Tr[quadrupol] -14409.326780
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001922 eV
added-field ion interaction 7.508452 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21052E+01 rms(broyden)= 0.21052E+01
rms(prec ) = 0.27313E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6385
2.0583 0.6412 0.6412 0.5766 0.1216 0.4057 0.4057 0.2575
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.15881129
Ewald energy TEWEN = 352754.04697531
-Hartree energ DENC = -402868.05320063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.82269158
PAW double counting = 62131.16319041 -60512.53033518
entropy T*S EENTRO = 0.00262107
eigenvalues EBANDS = -2331.46708084
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.90569367 eV
energy without entropy = -372.90831474 energy(sigma->0) = -372.90656736
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10235
total energy-change (2. order) :-0.1148495E+01 (-0.1812757E+00)
number of electron 674.0000010 magnetization 52.7560170
augmentation part 201.1250284 magnetization 37.1146751
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.397779 electrons x Angstroem
Tr[quadrupol] -14404.355165
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004629 eV
added-field ion interaction 12.837718 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13373E+01 rms(broyden)= 0.13372E+01
rms(prec ) = 0.14688E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6418
2.1146 0.7899 0.7899 0.5668 0.4411 0.4411 0.1216 0.2792 0.2320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.48537026
Ewald energy TEWEN = 352754.04697531
-Hartree energ DENC = -402770.69425752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.60155519
PAW double counting = 62240.35742705 -60622.79053923
entropy T*S EENTRO = -0.01576399
eigenvalues EBANDS = -2430.99558908
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.05418870 eV
energy without entropy = -374.03842470 energy(sigma->0) = -374.04893403
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10416
total energy-change (2. order) :-0.5054904E+01 (-0.1316499E+00)
number of electron 674.0000010 magnetization 50.9077657
augmentation part 201.1399466 magnetization 35.6660453
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.518934 electrons x Angstroem
Tr[quadrupol] -14399.743282
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007878 eV
added-field ion interaction 13.651237 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14449E+01 rms(broyden)= 0.14448E+01
rms(prec ) = 0.16726E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6538
2.0438 0.8422 0.8422 0.6715 0.6715 0.4373 0.4373 0.1216 0.2546 0.2155
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.29564071
Ewald energy TEWEN = 352754.04697531
-Hartree energ DENC = -402695.98074867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.79397587
PAW double counting = 62426.79081406 -60810.46059923
entropy T*S EENTRO = -0.01431694
eigenvalues EBANDS = -2506.53146747
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.10909305 eV
energy without entropy = -379.09477612 energy(sigma->0) = -379.10432074
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10564
total energy-change (2. order) :-0.3233880E+01 (-0.1494820E+00)
number of electron 674.0000010 magnetization 48.7466782
augmentation part 200.7719910 magnetization 33.1703948
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.388832 electrons x Angstroem
Tr[quadrupol] -14401.100299
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004423 eV
added-field ion interaction 10.228730 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12159E+01 rms(broyden)= 0.12159E+01
rms(prec ) = 0.14148E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6798
1.9788 1.1010 1.1010 0.7315 0.7315 0.1216 0.4695 0.3817 0.3817 0.2827
0.1974
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.87658861
Ewald energy TEWEN = 352754.04697531
-Hartree energ DENC = -402747.60211066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.85580922
PAW double counting = 62367.02418456 -60748.00042413
entropy T*S EENTRO = -0.00682686
eigenvalues EBANDS = -2455.48780289
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.34297352 eV
energy without entropy = -382.33614666 energy(sigma->0) = -382.34069790
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10976
total energy-change (2. order) :-0.4371814E+01 (-0.1693109E+00)
number of electron 674.0000009 magnetization 45.9688209
augmentation part 200.3599053 magnetization 30.8647957
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.222974 electrons x Angstroem
Tr[quadrupol] -14403.272070
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001454 eV
added-field ion interaction 5.200360 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95802E+00 rms(broyden)= 0.95800E+00
rms(prec ) = 0.10806E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7059
2.1071 1.3251 1.3251 0.7137 0.7137 0.6818 0.3839 0.3839 0.1216 0.2831
0.2410 0.1913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.85118700
Ewald energy TEWEN = 352754.04697531
-Hartree energ DENC = -402818.55084579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.70431586
PAW double counting = 62313.77778384 -60692.55680358
entropy T*S EENTRO = -0.00530632
eigenvalues EBANDS = -2382.93272754
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.71478791 eV
energy without entropy = -386.70948159 energy(sigma->0) = -386.71301914
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10824
total energy-change (2. order) :-0.4206983E+01 (-0.1199166E+00)
number of electron 674.0000009 magnetization 43.6403870
augmentation part 200.2433133 magnetization 29.0371897
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.187451 electrons x Angstroem
Tr[quadrupol] -14403.390152
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001028 eV
added-field ion interaction 8.846112 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82099E+00 rms(broyden)= 0.82098E+00
rms(prec ) = 0.10069E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7167
2.1110 1.8571 1.1017 0.7207 0.7207 0.7150 0.4237 0.4237 0.4086 0.1216
0.2612 0.2612 0.1906
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.49736545
Ewald energy TEWEN = 352754.04697531
-Hartree energ DENC = -402837.56617786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.82325550
PAW double counting = 62329.91893796 -60708.58492415
entropy T*S EENTRO = -0.00900432
eigenvalues EBANDS = -2368.99883188
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.92177068 eV
energy without entropy = -390.91276636 energy(sigma->0) = -390.91876924
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10897
total energy-change (2. order) :-0.3352754E+01 (-0.9141590E-01)
number of electron 674.0000009 magnetization 41.1658784
augmentation part 200.2908648 magnetization 27.4541551
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.219487 electrons x Angstroem
Tr[quadrupol] -14402.681036
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001409 eV
added-field ion interaction 12.322532 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84156E+00 rms(broyden)= 0.84155E+00
rms(prec ) = 0.10499E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7340
2.1925 2.1925 0.7664 0.7664 0.8799 0.8799 0.6120 0.4103 0.4103 0.1216
0.3457 0.2739 0.2330 0.1911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.97340425
Ewald energy TEWEN = 352754.04697531
-Hartree energ DENC = -402820.52026851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.54285404
PAW double counting = 62287.35326173 -60666.14731108
entropy T*S EENTRO = -0.01267858
eigenvalues EBANDS = -2390.46139495
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.27452448 eV
energy without entropy = -394.26184590 energy(sigma->0) = -394.27029828
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11356
total energy-change (2. order) :-0.3081104E+01 (-0.9726985E-01)
number of electron 674.0000009 magnetization 39.4829857
augmentation part 200.3688162 magnetization 26.8556308
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.284653 electrons x Angstroem
Tr[quadrupol] -14402.212944
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002370 eV
added-field ion interaction 15.981120 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71984E+00 rms(broyden)= 0.71983E+00
rms(prec ) = 0.84851E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7297
2.2300 2.2300 0.9656 0.9656 0.7874 0.7874 0.5645 0.5645 0.3835 0.3835
0.1216 0.2812 0.2456 0.2456 0.1902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.63103086
Ewald energy TEWEN = 352754.04697531
-Hartree energ DENC = -402801.77588746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.28856192
PAW double counting = 62163.35555181 -60541.54459153
entropy T*S EENTRO = -0.01943144
eigenvalues EBANDS = -2414.28847104
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.35562827 eV
energy without entropy = -397.33619683 energy(sigma->0) = -397.34915112
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10769
total energy-change (2. order) :-0.1786028E+01 (-0.4082274E-01)
number of electron 674.0000009 magnetization 37.0689069
augmentation part 200.4021702 magnetization 25.2040892
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.337481 electrons x Angstroem
Tr[quadrupol] -14401.919283
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003332 eV
added-field ion interaction 18.946996 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67442E+00 rms(broyden)= 0.67441E+00
rms(prec ) = 0.77789E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7383
2.4998 2.0371 1.1540 1.1540 0.7462 0.7462 0.6597 0.6597 0.3941 0.3941
0.1216 0.3105 0.2646 0.2646 0.1906 0.2155
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.59594592
Ewald energy TEWEN = 352754.04697531
-Hartree energ DENC = -402791.15482043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.99537309
PAW double counting = 62114.45677461 -60492.50893354
entropy T*S EENTRO = -0.02264487
eigenvalues EBANDS = -2428.50095967
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.14165626 eV
energy without entropy = -399.11901139 energy(sigma->0) = -399.13410797
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11394
total energy-change (2. order) :-0.2114765E+01 (-0.5571409E-01)
number of electron 674.0000009 magnetization 31.8113313
augmentation part 200.4083564 magnetization 20.8041811
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.384601 electrons x Angstroem
Tr[quadrupol] -14401.565043
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004327 eV
added-field ion interaction 21.592448 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69124E+00 rms(broyden)= 0.69124E+00
rms(prec ) = 0.80934E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8575
3.7402 2.2213 1.4882 1.4882 0.7377 0.7377 0.6815 0.6815 0.6737 0.3964
0.3964 0.1216 0.3111 0.2700 0.2396 0.1908 0.2006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.24040258
Ewald energy TEWEN = 352754.04697531
-Hartree energ DENC = -402781.75782925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.46963776
PAW double counting = 62080.53126119 -60458.64346147
entropy T*S EENTRO = -0.01660953
eigenvalues EBANDS = -2441.07743145
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.25642155 eV
energy without entropy = -401.23981202 energy(sigma->0) = -401.25088504
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12765
total energy-change (2. order) :-0.3646034E+01 (-0.1742164E+00)
number of electron 674.0000010 magnetization 28.0629528
augmentation part 200.2468845 magnetization 19.1672006
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.303268 electrons x Angstroem
Tr[quadrupol] -14402.656266
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002691 eV
added-field ion interaction 17.026188 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67267E+00 rms(broyden)= 0.67266E+00
rms(prec ) = 0.76711E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8988
4.6439 2.3809 1.5607 1.5607 0.7468 0.7468 0.6900 0.6900 0.6919 0.3922
0.3922 0.1216 0.3720 0.2899 0.2700 0.2408 0.1906 0.1978
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.67577853
Ewald energy TEWEN = 352754.04697531
-Hartree energ DENC = -402804.78142040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.93409584
PAW double counting = 61967.02758454 -60344.39654078
entropy T*S EENTRO = -0.02325232
eigenvalues EBANDS = -2415.33630976
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.90245572 eV
energy without entropy = -404.87920340 energy(sigma->0) = -404.89470495
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12053
total energy-change (2. order) :-0.2369946E+01 (-0.7756398E-01)
number of electron 674.0000010 magnetization 26.3067773
augmentation part 200.1300910 magnetization 18.8925727
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.169772 electrons x Angstroem
Tr[quadrupol] -14404.254121
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000843 eV
added-field ion interaction 8.518350 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52170E+00 rms(broyden)= 0.52169E+00
rms(prec ) = 0.55677E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8862
4.9732 2.3843 1.5961 1.5961 0.7504 0.7504 0.7078 0.7078 0.6415 0.3872
0.3872 0.1216 0.3593 0.2887 0.2887 0.2694 0.2375 0.1907 0.2000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.16978802
Ewald energy TEWEN = 352754.04697531
-Hartree energ DENC = -402832.50054424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.09295269
PAW double counting = 61854.67604192 -60231.21191940
entropy T*S EENTRO = -0.02501463
eigenvalues EBANDS = -2380.47131510
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.27240210 eV
energy without entropy = -407.24738748 energy(sigma->0) = -407.26406389
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11022
total energy-change (2. order) :-0.1546574E+01 (-0.1693384E-01)
number of electron 674.0000010 magnetization 25.3541879
augmentation part 200.0861125 magnetization 18.7644851
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.090251 electrons x Angstroem
Tr[quadrupol] -14405.207293
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000238 eV
added-field ion interaction 7.759621 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49442E+00 rms(broyden)= 0.49442E+00
rms(prec ) = 0.51665E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8532
5.0351 2.3876 1.6073 1.6073 0.7511 0.7511 0.7107 0.7107 0.6275 0.3881
0.3881 0.3323 0.3036 0.3036 0.1216 0.2692 0.2379 0.1908 0.2018 0.1390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.41166440
Ewald energy TEWEN = 352754.04697531
-Hartree energ DENC = -402845.98378066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.74060026
PAW double counting = 61822.23323853 -60198.63083781
entropy T*S EENTRO = -0.02795653
eigenvalues EBANDS = -2366.55951291
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.81897610 eV
energy without entropy = -408.79101957 energy(sigma->0) = -408.80965726
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10568
total energy-change (2. order) :-0.6727735E+00 (-0.4957931E-02)
number of electron 674.0000010 magnetization 25.7171176
augmentation part 200.0738888 magnetization 19.6195423
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.044992 electrons x Angstroem
Tr[quadrupol] -14405.500906
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000059 eV
added-field ion interaction 2.928645 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49490E+00 rms(broyden)= 0.49490E+00
rms(prec ) = 0.51543E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8555
4.9316 2.3095 1.5609 1.5609 0.8554 0.7515 0.7515 0.7088 0.7088 0.5705
0.5705 0.3951 0.3951 0.1216 0.3878 0.3134 0.2698 0.2395 0.1907 0.1993
0.1738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.58086685
Ewald energy TEWEN = 352754.04697531
-Hartree energ DENC = -402852.48921905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.14516657
PAW double counting = 61809.95607509 -60186.34397720
entropy T*S EENTRO = -0.02866118
eigenvalues EBANDS = -2355.30960934
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.49174965 eV
energy without entropy = -409.46308847 energy(sigma->0) = -409.48219592
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10298
total energy-change (2. order) : 0.1509468E+00 (-0.7661986E-03)
number of electron 674.0000010 magnetization 27.5034198
augmentation part 200.0801532 magnetization 21.2052679
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.067182 electrons x Angstroem
Tr[quadrupol] -14405.527931
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000132 eV
added-field ion interaction 6.177064 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48860E+00 rms(broyden)= 0.48860E+00
rms(prec ) = 0.50780E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8834
4.8670 1.9471 2.2501 1.5211 1.5211 0.7539 0.7539 0.6803 0.6803 0.6650
0.6650 0.5377 0.3973 0.3973 0.1216 0.3230 0.2755 0.2755 0.2401 0.1907
0.1983 0.1729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.82921369
Ewald energy TEWEN = 352754.04697531
-Hartree energ DENC = -402850.20622682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.27044489
PAW double counting = 61815.84008227 -60192.26114745
entropy T*S EENTRO = -0.02886272
eigenvalues EBANDS = -2360.78191531
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.34080282 eV
energy without entropy = -409.31194010 energy(sigma->0) = -409.33118191
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11844
total energy-change (2. order) : 0.5580618E+00 (-0.6194230E-02)
number of electron 674.0000010 magnetization 30.0283778
augmentation part 200.1164314 magnetization 22.7408813
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 0.140736 electrons x Angstroem
Tr[quadrupol] -14405.044824
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000579 eV
added-field ion interaction 15.039569 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48963E+00 rms(broyden)= 0.48963E+00
rms(prec ) = 0.51282E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9642
5.0608 3.6092 2.3031 1.4966 1.4966 0.7531 0.7531 0.8950 0.8950 0.6792
0.6792 0.6273 0.3939 0.3939 0.1216 0.3591 0.2989 0.2919 0.2689 0.2399
0.1907 0.1985 0.1713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.69127060
Ewald energy TEWEN = 352754.04697531
-Hartree energ DENC = -402838.33786896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.75805020
PAW double counting = 61845.30163063 -60221.91391231
entropy T*S EENTRO = -0.02558570
eigenvalues EBANDS = -2381.25393414
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.78274106 eV
energy without entropy = -408.75715535 energy(sigma->0) = -408.77421249
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13844
total energy-change (2. order) :-0.2022620E+00 (-0.1158761E-01)
number of electron 674.0000010 magnetization 34.3087927
augmentation part 200.1577497 magnetization 25.5916842
DIPCOR: dipole corrections for dipol
direction 3 min pos 281,
dipolmoment 0.000000 0.000000 0.206902 electrons x Angstroem
Tr[quadrupol] -14404.363233
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001252 eV
added-field ion interaction 23.344976 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48772E+00 rms(broyden)= 0.48771E+00
rms(prec ) = 0.49920E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0453
5.7833 5.1544 2.3495 1.4774 1.4774 1.0295 1.0295 0.7496 0.7496 0.6878
0.6878 0.5328 0.5010 0.3936 0.3936 0.1216 0.3419 0.3072 0.2689 0.2397
0.2517 0.1907 0.1984 0.1716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.99600474
Ewald energy TEWEN = 352754.04697531
-Hartree energ DENC = -402820.78338822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.84918668
PAW double counting = 61838.90303166 -60215.38705535
entropy T*S EENTRO = -0.01268973
eigenvalues EBANDS = -2407.54770143
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.98500303 eV
energy without entropy = -408.97231329 energy(sigma->0) = -408.98077312
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14424
total energy-change (2. order) : 0.1294385E+00 (-0.1653282E-01)
number of electron 674.0000010 magnetization 32.1748651
augmentation part 200.1847970 magnetization 22.1140687
DIPCOR: dipole corrections for dipol
direction 3 min pos 282,
dipolmoment 0.000000 0.000000 0.343769 electrons x Angstroem
Tr[quadrupol] -14403.092032
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003457 eV
added-field ion interaction 39.813514 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62419E+00 rms(broyden)= 0.62418E+00
rms(prec ) = 0.62991E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9720
5.4382 4.4901 2.3144 1.4734 1.4734 1.0351 1.0351 0.7503 0.7503 0.6775
0.6775 0.5733 0.4883 0.3939 0.3939 0.2495 0.1216 0.3375 0.3055 0.2694
0.2397 0.2520 0.1907 0.1984 0.1715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1393.46233782
Ewald energy TEWEN = 352754.04697531
-Hartree energ DENC = -402789.62237049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.45051429
PAW double counting = 61855.28934490 -60231.78535829
entropy T*S EENTRO = -0.00836092
eigenvalues EBANDS = -2455.63928048
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.85556455 eV
energy without entropy = -408.84720363 energy(sigma->0) = -408.85277758
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11029
total energy-change (2. order) :-0.7074334E+00 (-0.2839130E-02)
number of electron 674.0000010 magnetization 20.1086792
augmentation part 200.1708409 magnetization 10.5612349
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.228825 electrons x Angstroem
Tr[quadrupol] -14403.281447
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001532 eV
added-field ion interaction 18.308560 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56975E+00 rms(broyden)= 0.56975E+00
rms(prec ) = 0.58009E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0037
7.7619 2.1740 1.8460 1.8460 1.5454 1.5454 1.1169 1.1169 0.7499 0.7499
0.6595 0.6595 0.6025 0.6025 0.3945 0.3945 0.1216 0.3460 0.3066 0.2684
0.2684 0.2399 0.1907 0.1984 0.2195 0.1715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.95930977
Ewald energy TEWEN = 352754.04697531
-Hartree energ DENC = -402805.61786352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.64541433
PAW double counting = 61837.05952038 -60213.47753899
entropy T*S EENTRO = -0.00938982
eigenvalues EBANDS = -2418.12005871
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.56299794 eV
energy without entropy = -409.55360812 energy(sigma->0) = -409.55986800
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16603
total energy-change (2. order) :-0.2433547E+01 (-0.1222492E+00)
number of electron 674.0000010 magnetization 13.8452920
augmentation part 200.0538688 magnetization 9.1723946
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.174235 electrons x Angstroem
Tr[quadrupol] -14408.733776
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000888 eV
added-field ion interaction -16.540059 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63139E+00 rms(broyden)= 0.63135E+00
rms(prec ) = 0.70567E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0849
9.8614 2.0961 2.0961 2.1022 1.6592 1.6592 1.1545 1.1545 0.7501 0.7501
0.6953 0.6953 0.5918 0.5918 0.3945 0.3945 0.1216 0.3498 0.3498 0.2992
0.2723 0.2573 0.2399 0.1715 0.1907 0.1985 0.1939
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.11133434
Ewald energy TEWEN = 352754.04697531
-Hartree energ DENC = -402902.72684996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.37802713
PAW double counting = 61743.85830030 -60120.07155989
entropy T*S EENTRO = -0.02224811
eigenvalues EBANDS = -2286.52115734
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.99654491 eV
energy without entropy = -411.97429680 energy(sigma->0) = -411.98912887
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15153
total energy-change (2. order) :-0.1120128E+01 (-0.3033384E-01)
number of electron 674.0000010 magnetization 10.3453296
augmentation part 199.8443539 magnetization 7.8483942
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.422570 electrons x Angstroem
Tr[quadrupol] -14411.394113
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005224 eV
added-field ion interaction -41.375078 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62831E+00 rms(broyden)= 0.62819E+00
rms(prec ) = 0.70567E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0894
10.7562 2.1146 2.1146 2.1355 1.7364 1.7364 1.1163 1.1163 0.7502 0.7502
0.6933 0.6933 0.5865 0.5865 0.3945 0.3945 0.1216 0.3525 0.3525 0.2997
0.2736 0.2573 0.2400 0.1907 0.1983 0.2043 0.1724 0.1658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1312.27197948
Ewald energy TEWEN = 352754.04697531
-Hartree energ DENC = -402953.01123781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.37252069
PAW double counting = 61722.94181918 -60099.35577727
entropy T*S EENTRO = -0.00946162
eigenvalues EBANDS = -2211.32412387
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.11667258 eV
energy without entropy = -413.10721096 energy(sigma->0) = -413.11351871
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12908
total energy-change (2. order) :-0.7399207E+00 (-0.9032516E-02)
number of electron 674.0000010 magnetization 9.4122426
augmentation part 199.5669775 magnetization 7.3181527
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.618826 electrons x Angstroem
Tr[quadrupol] -14413.595207
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011203 eV
added-field ion interaction -36.588707 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69854E+00 rms(broyden)= 0.69795E+00
rms(prec ) = 0.75935E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0893
11.5322 2.1074 2.1074 2.0951 1.7426 1.7426 1.1542 1.1542 0.7504 0.7504
0.7046 0.7046 0.5650 0.5650 0.3942 0.3942 0.3941 0.3941 0.1216 0.1095
0.2972 0.2972 0.2673 0.2397 0.2555 0.1984 0.1714 0.1907 0.1876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.05237127
Ewald energy TEWEN = 352754.04697531
-Hartree energ DENC = -402965.97979673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.68650027
PAW double counting = 61691.20006236 -60067.59027464
entropy T*S EENTRO = 0.01210342
eigenvalues EBANDS = -2203.23516784
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.85659327 eV
energy without entropy = -413.86869669 energy(sigma->0) = -413.86062774
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11365
total energy-change (2. order) :-0.3545070E+00 (-0.3024810E-02)
number of electron 674.0000010 magnetization 9.8197569
augmentation part 199.1825318 magnetization 8.8278276
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.657043 electrons x Angstroem
Tr[quadrupol] -14413.682206
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012629 eV
added-field ion interaction -50.610531 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89566E+00 rms(broyden)= 0.89492E+00
rms(prec ) = 0.10308E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0548
11.5237 2.1290 2.1290 2.0860 1.7082 1.7082 1.1726 1.1726 0.7504 0.7504
0.7057 0.7057 0.5633 0.5633 0.3942 0.3942 0.3954 0.3954 0.1216 0.0852
0.0852 0.2980 0.2980 0.2673 0.2397 0.2548 0.1984 0.1907 0.1714 0.1871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1303.02912099
Ewald energy TEWEN = 352754.04697531
-Hartree energ DENC = -402982.44453978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.56059299
PAW double counting = 61691.44924840 -60067.89946603
entropy T*S EENTRO = 0.01025422
eigenvalues EBANDS = -2172.91391969
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.21110027 eV
energy without entropy = -414.22135449 energy(sigma->0) = -414.21451834
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10731
total energy-change (2. order) : 0.2687582E+00 (-0.1300389E-02)
number of electron 674.0000010 magnetization 9.7988852
augmentation part 199.1665258 magnetization 8.7259106
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.635937 electrons x Angstroem
Tr[quadrupol] -14413.398736
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011831 eV
added-field ion interaction -54.676938 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92362E+00 rms(broyden)= 0.92359E+00
rms(prec ) = 0.10623E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0260
11.5296 2.1233 2.1233 2.0850 1.7128 1.7128 1.1702 1.1702 0.7504 0.7504
0.7055 0.7055 0.5652 0.5652 0.3942 0.3942 0.1568 0.3947 0.3947 0.1216
0.0874 0.0874 0.2977 0.2977 0.2673 0.2397 0.2545 0.1984 0.1907 0.1714
0.1868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1298.96351262
Ewald energy TEWEN = 352754.04697531
-Hartree energ DENC = -402986.67328183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.97772557
PAW double counting = 61697.37468649 -60073.81337907
entropy T*S EENTRO = 0.00761199
eigenvalues EBANDS = -2164.77682649
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.94234209 eV
energy without entropy = -413.94995408 energy(sigma->0) = -413.94487942
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10841
total energy-change (2. order) : 0.1547512E+00 (-0.1414911E-03)
number of electron 674.0000010 magnetization 9.6640869
augmentation part 199.1696898 magnetization 8.5874627
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.617680 electrons x Angstroem
Tr[quadrupol] -14413.138976
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011162 eV
added-field ion interaction -56.793049 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92581E+00 rms(broyden)= 0.92581E+00
rms(prec ) = 0.10658E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0107
11.5241 2.0797 2.0797 2.0721 1.7386 1.7386 1.1607 1.1607 0.7505 0.7505
0.7076 0.7076 0.5635 0.5635 0.2971 0.3941 0.3941 0.2426 0.2426 0.4142
0.3875 0.1216 0.2985 0.2985 0.2677 0.2397 0.2561 0.1984 0.1907 0.1714
0.1880 0.1408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1296.84807111
Ewald energy TEWEN = 352754.04697531
-Hartree energ DENC = -402985.27687709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.08334939
PAW double counting = 61697.67487615 -60074.11478882
entropy T*S EENTRO = 0.00778822
eigenvalues EBANDS = -2164.00761850
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.78759090 eV
energy without entropy = -413.79537912 energy(sigma->0) = -413.79018698
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11992
total energy-change (2. order) : 0.4049380E+00 (-0.2005372E-02)
number of electron 674.0000010 magnetization 3.7380514
augmentation part 199.5278343 magnetization 3.3962608
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.574251 electrons x Angstroem
Tr[quadrupol] -14412.683725
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009647 eV
added-field ion interaction -54.513244 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70663E+00 rms(broyden)= 0.70587E+00
rms(prec ) = 0.78196E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0636
13.6038 2.0816 2.0816 2.0755 1.7657 1.7657 1.1650 1.1650 0.7504 0.7504
0.6898 0.6898 0.5883 0.5883 0.2963 0.4441 0.4441 0.3941 0.3941 0.3147
0.3147 0.1216 0.3451 0.3050 0.2746 0.2746 0.2399 0.2562 0.1984 0.1907
0.1874 0.1719 0.1693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1299.12939075
Ewald energy TEWEN = 352754.04697531
-Hartree energ DENC = -402973.03267246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.17399780
PAW double counting = 61702.13609022 -60078.58529642
entropy T*S EENTRO = 0.01049084
eigenvalues EBANDS = -2178.21226227
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.38265293 eV
energy without entropy = -413.39314376 energy(sigma->0) = -413.38614987
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16867
total energy-change (2. order) :-0.6676639E+00 (-0.1327854E-01)
number of electron 674.0000010 magnetization 4.3040111
augmentation part 199.6142575 magnetization 4.7904596
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.700169 electrons x Angstroem
Tr[quadrupol] -14414.587400
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014342 eV
added-field ion interaction -64.377593 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65287E+00 rms(broyden)= 0.65278E+00
rms(prec ) = 0.76044E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0469
13.5066 2.1213 2.1213 1.9990 1.7722 1.7722 1.1511 1.1511 0.7505 0.7505
0.6869 0.6869 0.6143 0.6143 0.5541 0.5541 0.2937 0.3258 0.3258 0.3945
0.3945 0.1216 0.3372 0.3372 0.3085 0.2727 0.2395 0.2635 0.2564 0.1984
0.1907 0.1867 0.1715 0.1701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1289.26034691
Ewald energy TEWEN = 352754.04697531
-Hartree energ DENC = -402987.33237171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.62861355
PAW double counting = 61665.59059996 -60042.16707518
entropy T*S EENTRO = 0.01616280
eigenvalues EBANDS = -2154.04420177
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.05031682 eV
energy without entropy = -414.06647962 energy(sigma->0) = -414.05570442
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13377
total energy-change (2. order) : 0.7082734E-01 (-0.2363590E-02)
number of electron 674.0000010 magnetization 4.8644666
augmentation part 199.5362238 magnetization 4.4326381
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.700084 electrons x Angstroem
Tr[quadrupol] -14414.426597
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014338 eV
added-field ion interaction -64.369748 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58187E+00 rms(broyden)= 0.58135E+00
rms(prec ) = 0.69521E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1145
15.5320 2.0722 2.0722 1.7732 1.7567 1.7567 1.4812 1.4812 0.8969 0.8969
0.7519 0.7519 0.6947 0.6947 0.5782 0.5337 0.5337 0.3001 0.3939 0.3939
0.2945 0.2945 0.1216 0.3676 0.3257 0.3049 0.2707 0.2707 0.2397 0.2542
0.1984 0.1907 0.1869 0.1716 0.1699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1289.26819494
Ewald energy TEWEN = 352754.04697531
-Hartree energ DENC = -402983.05241889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.57267956
PAW double counting = 61690.59372561 -60067.43912565
entropy T*S EENTRO = 0.00541822
eigenvalues EBANDS = -2157.92557189
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.97948949 eV
energy without entropy = -413.98490770 energy(sigma->0) = -413.98129556
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16364
total energy-change (2. order) :-0.5196731E+00 (-0.6251006E-02)
number of electron 674.0000010 magnetization 2.1207108
augmentation part 200.0378473 magnetization 1.4701304
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.690895 electrons x Angstroem
Tr[quadrupol] -14413.336765
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013964 eV
added-field ion interaction -61.463529 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27510E+00 rms(broyden)= 0.27341E+00
rms(prec ) = 0.29451E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2186
19.6069 2.1109 2.1109 1.8860 1.8860 1.6510 1.6510 1.5607 0.8803 0.8803
0.7516 0.7516 0.6828 0.6828 0.5757 0.5757 0.5787 0.2998 0.3939 0.3939
0.2957 0.2957 0.3868 0.1216 0.3515 0.3064 0.2743 0.2743 0.2599 0.2400
0.2371 0.1984 0.1907 0.1865 0.1715 0.1693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1292.17478817
Ewald energy TEWEN = 352754.04697531
-Hartree energ DENC = -402945.86006734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.74261210
PAW double counting = 61731.86116859 -60109.33888849
entropy T*S EENTRO = 0.00556932
eigenvalues EBANDS = -2197.08195357
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.49916259 eV
energy without entropy = -414.50473191 energy(sigma->0) = -414.50101903
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15886
total energy-change (2. order) :-0.9052646E+00 (-0.4521644E-02)
number of electron 674.0000010 magnetization 1.1304697
augmentation part 200.0938739 magnetization 1.0000001
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.762921 electrons x Angstroem
Tr[quadrupol] -14414.160609
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017028 eV
added-field ion interaction -63.318530 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22347E+00 rms(broyden)= 0.22339E+00
rms(prec ) = 0.24574E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2418
21.1737 2.2037 2.2037 1.7864 1.7864 1.7153 1.7153 1.5322 0.8915 0.8915
0.7513 0.7513 0.7201 0.7201 0.5819 0.5819 0.2998 0.5453 0.4741 0.3940
0.3940 0.2955 0.2955 0.1216 0.3416 0.2982 0.2797 0.2797 0.2710 0.2578
0.2380 0.2380 0.1984 0.1907 0.1863 0.1715 0.1687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1290.31672349
Ewald energy TEWEN = 352754.04697531
-Hartree energ DENC = -402939.65161089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.67654654
PAW double counting = 61719.15956714 -60096.93286060
entropy T*S EENTRO = 0.00117780
eigenvalues EBANDS = -2200.97157928
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.40442717 eV
energy without entropy = -415.40560497 energy(sigma->0) = -415.40481977
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13203
total energy-change (2. order) :-0.5673973E-01 (-0.9803417E-03)
number of electron 674.0000010 magnetization 0.8511316
augmentation part 200.0993730 magnetization 0.9305160
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.780987 electrons x Angstroem
Tr[quadrupol] -14414.564421
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017844 eV
added-field ion interaction -62.487800 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20639E+00 rms(broyden)= 0.20639E+00
rms(prec ) = 0.23389E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2423
21.8354 2.3449 2.3449 1.7498 1.7498 1.6826 1.6826 1.5224 0.9015 0.9015
0.7518 0.7518 0.7821 0.7821 0.2998 0.5763 0.5763 0.5350 0.5350 0.2955
0.2955 0.3942 0.3942 0.1216 0.3348 0.3348 0.3254 0.2948 0.2723 0.2668
0.2398 0.2480 0.1984 0.1907 0.1863 0.1715 0.1681 0.1681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1291.14663793
Ewald energy TEWEN = 352754.04697531
-Hartree energ DENC = -402940.27531604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.56602523
PAW double counting = 61720.96471923 -60098.84417562
entropy T*S EENTRO = 0.00209231
eigenvalues EBANDS = -2201.01875855
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.46116690 eV
energy without entropy = -415.46325920 energy(sigma->0) = -415.46186433
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11607
total energy-change (2. order) :-0.4584362E-01 (-0.4319772E-03)
number of electron 674.0000010 magnetization 1.1115294
augmentation part 200.0944973 magnetization 1.2402725
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.784348 electrons x Angstroem
Tr[quadrupol] -14414.580557
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017998 eV
added-field ion interaction -60.416539 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17269E+00 rms(broyden)= 0.17269E+00
rms(prec ) = 0.19291E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2386
22.0770 2.4073 2.4073 1.7446 1.7446 1.7112 1.7112 1.5379 0.8957 0.8957
0.8536 0.8536 0.7530 0.7530 0.2998 0.5701 0.5701 0.5660 0.5260 0.5260
0.3937 0.3937 0.2955 0.2955 0.3889 0.1216 0.3456 0.3048 0.2738 0.2738
0.2571 0.2398 0.2338 0.1984 0.1907 0.1867 0.1716 0.1704 0.1653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1293.21774435
Ewald energy TEWEN = 352754.04697531
-Hartree energ DENC = -402936.05546287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.46295695
PAW double counting = 61733.70885340 -60111.71035975
entropy T*S EENTRO = 0.00188835
eigenvalues EBANDS = -2207.13023957
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.50701051 eV
energy without entropy = -415.50889886 energy(sigma->0) = -415.50763996
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11695
total energy-change (2. order) :-0.2258423E+00 (-0.4393894E-03)
number of electron 674.0000010 magnetization 1.2997448
augmentation part 200.0945882 magnetization 1.3624486
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.767725 electrons x Angstroem
Tr[quadrupol] -14414.232343
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017243 eV
added-field ion interaction -56.845523 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14004E+00 rms(broyden)= 0.14004E+00
rms(prec ) = 0.15229E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2431
22.3756 2.3948 2.3948 1.7444 1.7444 1.7495 1.7495 1.6281 1.1414 1.1414
0.7530 0.7530 0.8142 0.8142 0.6657 0.6657 0.2998 0.5718 0.5718 0.5631
0.2955 0.2955 0.3939 0.3939 0.1216 0.3752 0.3586 0.3035 0.2803 0.2803
0.2716 0.2565 0.2399 0.2431 0.1984 0.1907 0.1864 0.1715 0.1691 0.1636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1296.78951536
Ewald energy TEWEN = 352754.04697531
-Hartree energ DENC = -402923.84146986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.15349150
PAW double counting = 61744.47509711 -60122.58118122
entropy T*S EENTRO = 0.00157663
eigenvalues EBANDS = -2222.72749095
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.73285282 eV
energy without entropy = -415.73442945 energy(sigma->0) = -415.73337836
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12853
total energy-change (2. order) :-0.2067863E+00 (-0.8585836E-03)
number of electron 674.0000010 magnetization 1.2410183
augmentation part 200.1113887 magnetization 1.2296251
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.719837 electrons x Angstroem
Tr[quadrupol] -14413.521944
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015159 eV
added-field ion interaction -51.151928 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10420E+00 rms(broyden)= 0.10420E+00
rms(prec ) = 0.11267E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2345
22.4159 2.4876 2.4876 1.7498 1.7498 1.7763 1.6885 1.6885 1.2261 1.2261
0.7527 0.7527 0.7874 0.7874 0.7176 0.7176 0.2998 0.5657 0.5657 0.5133
0.5133 0.2955 0.2955 0.3940 0.3940 0.1216 0.3459 0.3459 0.3174 0.2929
0.2720 0.2675 0.2513 0.2397 0.2318 0.1984 0.1907 0.1865 0.1715 0.1693
0.1632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1302.48519428
Ewald energy TEWEN = 352754.04697531
-Hartree energ DENC = -402899.50716576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.80078796
PAW double counting = 61749.60443172 -60127.81888759
entropy T*S EENTRO = -0.00040393
eigenvalues EBANDS = -2252.50120444
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.93963913 eV
energy without entropy = -415.93923520 energy(sigma->0) = -415.93950449
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12087
total energy-change (2. order) :-0.8894070E-01 (-0.5115542E-03)
number of electron 674.0000010 magnetization 1.1345966
augmentation part 200.1345328 magnetization 1.1070085
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.673062 electrons x Angstroem
Tr[quadrupol] -14412.974877
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013253 eV
added-field ion interaction -45.819948 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85853E-01 rms(broyden)= 0.85852E-01
rms(prec ) = 0.93438E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2433
22.4014 2.7682 2.7682 1.7605 1.7605 1.9412 1.7722 1.7722 1.2034 1.2034
0.8520 0.8520 0.7521 0.7521 0.7539 0.7539 0.2998 0.6025 0.6025 0.5575
0.5575 0.2955 0.2955 0.3939 0.3939 0.3866 0.3866 0.1216 0.3339 0.3061
0.2746 0.2746 0.2639 0.2484 0.2395 0.2364 0.1984 0.1907 0.1865 0.1715
0.1692 0.1632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1307.81908071
Ewald energy TEWEN = 352754.04697531
-Hartree energ DENC = -402879.53047351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.61106311
PAW double counting = 61750.44141387 -60128.72979591
entropy T*S EENTRO = -0.00047813
eigenvalues EBANDS = -2277.63699860
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.02857983 eV
energy without entropy = -416.02810170 energy(sigma->0) = -416.02842045
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13070
total energy-change (2. order) :-0.5829883E-01 (-0.9692717E-03)
number of electron 674.0000010 magnetization 0.8855063
augmentation part 200.1637197 magnetization 0.8321168
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.596142 electrons x Angstroem
Tr[quadrupol] -14412.041193
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010397 eV
added-field ion interaction -37.026144 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67800E-01 rms(broyden)= 0.67797E-01
rms(prec ) = 0.71707E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2500
22.4840 2.9515 2.9515 2.1953 1.9146 1.9146 1.7605 1.7605 1.1992 1.1992
0.7522 0.7522 0.8668 0.8668 0.7687 0.7687 0.2998 0.6304 0.6304 0.5776
0.5365 0.5365 0.2955 0.2955 0.3939 0.3939 0.1216 0.3568 0.3568 0.3054
0.3054 0.2747 0.2747 0.2613 0.2471 0.2396 0.2330 0.1984 0.1907 0.1865
0.1715 0.1692 0.1632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1316.61574026
Ewald energy TEWEN = 352754.04697531
-Hartree energ DENC = -402848.75104914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.43631532
PAW double counting = 61754.66364569 -60133.05048120
entropy T*S EENTRO = -0.00052535
eigenvalues EBANDS = -2316.99813286
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.08687865 eV
energy without entropy = -416.08635330 energy(sigma->0) = -416.08670354
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13390
total energy-change (2. order) :-0.9155443E-01 (-0.1154026E-02)
number of electron 674.0000010 magnetization 0.8609242
augmentation part 200.1897313 magnetization 0.8077694
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.502491 electrons x Angstroem
Tr[quadrupol] -14410.788585
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007387 eV
added-field ion interaction -28.211030 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64780E-01 rms(broyden)= 0.64776E-01
rms(prec ) = 0.68788E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2598
22.5108 4.0724 2.2456 2.2456 1.9656 1.9656 1.7554 1.7554 1.3987 1.3987
0.7523 0.7523 0.8812 0.8812 0.7933 0.7933 0.6653 0.6653 0.6282 0.6282
0.2998 0.5808 0.2955 0.2955 0.3939 0.3939 0.1216 0.3890 0.3574 0.3574
0.3109 0.2879 0.2755 0.2693 0.2553 0.2396 0.2421 0.2331 0.1984 0.1907
0.1865 0.1715 0.1692 0.1632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.43386470
Ewald energy TEWEN = 352754.04697531
-Hartree energ DENC = -402812.13387302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.22302373
PAW double counting = 61758.29227519 -60136.75322777
entropy T*S EENTRO = -0.00065782
eigenvalues EBANDS = -2362.23744671
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.17843309 eV
energy without entropy = -416.17777526 energy(sigma->0) = -416.17821381
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13602
total energy-change (2. order) :-0.1045235E+00 (-0.1419237E-02)
number of electron 674.0000010 magnetization 0.1260360
augmentation part 200.2110534 magnetization 0.0398481
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.405796 electrons x Angstroem
Tr[quadrupol] -14409.339002
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004817 eV
added-field ion interaction -17.939426 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75562E-01 rms(broyden)= 0.75560E-01
rms(prec ) = 0.78039E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2777
23.1032 3.8358 2.1760 2.1760 1.7135 1.7135 1.5619 1.5619 1.2591 0.3080
0.8442 0.8442 0.8347 0.8347 0.6471 0.6471 0.2779 0.2779 0.5582 0.5258
0.5258 0.4396 0.4396 0.1451 0.3395 0.3252 0.2897 0.2897 0.2988 0.1612
0.1657 0.1714 0.1855 0.1902 0.1985 0.2668 0.2341 0.2401 0.2529 0.2476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.70803848
Ewald energy TEWEN = 352754.04697531
-Hartree energ DENC = -402772.60874900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.99928851
PAW double counting = 61769.63025811 -60148.20669269
entropy T*S EENTRO = -0.00062110
eigenvalues EBANDS = -2411.80208753
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.28295660 eV
energy without entropy = -416.28233549 energy(sigma->0) = -416.28274956
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12097
total energy-change (2. order) :-0.9035578E-01 (-0.6040991E-03)
number of electron 674.0000010 magnetization -0.0774016
augmentation part 200.2092086 magnetization -0.0245925
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.425345 electrons x Angstroem
Tr[quadrupol] -14409.392393
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005293 eV
added-field ion interaction -17.534557 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72551E-01 rms(broyden)= 0.72551E-01
rms(prec ) = 0.73889E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2799
23.3152 4.0923 1.7153 1.7153 2.2981 2.0233 1.5661 1.5661 1.6051 0.3070
0.8617 0.8617 0.8583 0.8583 0.6824 0.6824 0.2769 0.2769 0.5657 0.5657
0.4741 0.4741 0.4738 0.4007 0.1421 0.3217 0.3217 0.1605 0.1654 0.1713
0.1856 0.1902 0.1985 0.2855 0.2855 0.2938 0.2665 0.2352 0.2391 0.2463
0.2497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.11243191
Ewald energy TEWEN = 352754.04697531
-Hartree energ DENC = -402772.43151731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.92086602
PAW double counting = 61757.48886022 -60135.96439982
entropy T*S EENTRO = -0.00033362
eigenvalues EBANDS = -2412.49682841
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.37331238 eV
energy without entropy = -416.37297876 energy(sigma->0) = -416.37320118
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11424
total energy-change (2. order) :-0.2254352E-01 (-0.3898098E-03)
number of electron 674.0000010 magnetization -0.1507341
augmentation part 200.2094121 magnetization -0.0818886
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.398886 electrons x Angstroem
Tr[quadrupol] -14408.792825
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004655 eV
added-field ion interaction -16.443800 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83954E-01 rms(broyden)= 0.83954E-01
rms(prec ) = 0.85187E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2873
23.3828 4.5165 2.7512 1.7148 1.7148 1.7902 1.7902 1.5777 1.5777 0.3065
0.8606 0.8606 0.9013 0.9013 0.7246 0.7246 0.2747 0.2747 0.6026 0.6026
0.4617 0.4617 0.5042 0.4651 0.3766 0.1412 0.3308 0.1604 0.1653 0.1713
0.1856 0.1902 0.1985 0.3129 0.2979 0.2803 0.2803 0.2658 0.2337 0.2390
0.2461 0.2492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.20382722
Ewald energy TEWEN = 352754.04697531
-Hartree energ DENC = -402761.90314115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.88977770
PAW double counting = 61760.60915248 -60139.07791373
entropy T*S EENTRO = -0.00015711
eigenvalues EBANDS = -2424.11500994
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.39585590 eV
energy without entropy = -416.39569879 energy(sigma->0) = -416.39580353
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12088
total energy-change (2. order) :-0.3783665E-01 (-0.5562142E-03)
number of electron 674.0000010 magnetization -0.2500019
augmentation part 200.2049410 magnetization -0.1946623
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.378870 electrons x Angstroem
Tr[quadrupol] -14408.392191
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004199 eV
added-field ion interaction -12.227477 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10259E+00 rms(broyden)= 0.10259E+00
rms(prec ) = 0.10450E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3043
23.4921 5.5165 2.9448 1.7103 1.7103 1.7496 1.7496 1.5971 1.5971 1.0256
1.0256 0.8526 0.8526 0.3046 0.6972 0.6972 0.6833 0.6833 0.2765 0.2765
0.5414 0.4858 0.4858 0.4747 0.4072 0.1427 0.3311 0.3311 0.1601 0.1652
0.1714 0.1856 0.1902 0.1985 0.2883 0.2883 0.2953 0.2723 0.2363 0.2363
0.2582 0.2460 0.2495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.42060523
Ewald energy TEWEN = 352754.04697531
-Hartree energ DENC = -402752.55486351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.84470427
PAW double counting = 61767.00684082 -60145.48640319
entropy T*S EENTRO = -0.00032824
eigenvalues EBANDS = -2437.66185655
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.43369255 eV
energy without entropy = -416.43336431 energy(sigma->0) = -416.43358313
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13020
total energy-change (2. order) :-0.4375026E-01 (-0.9762561E-03)
number of electron 674.0000010 magnetization -0.4104337
augmentation part 200.1980168 magnetization -0.3725306
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.363704 electrons x Angstroem
Tr[quadrupol] -14407.847539
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003870 eV
added-field ion interaction -10.652841 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12976E+00 rms(broyden)= 0.12976E+00
rms(prec ) = 0.13174E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3260
23.5733 6.6884 2.9851 1.6934 1.6934 1.8019 1.8019 1.8205 1.4419 1.4419
0.3107 0.8694 0.8694 0.7586 0.7586 0.7681 0.6625 0.6625 0.2812 0.2812
0.5729 0.5729 0.4907 0.4907 0.4391 0.3916 0.1411 0.3317 0.1610 0.1661
0.1714 0.1856 0.1902 0.1985 0.3150 0.2871 0.2871 0.2947 0.2702 0.2552
0.2365 0.2365 0.2474 0.2452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.99557091
Ewald energy TEWEN = 352754.04697531
-Hartree energ DENC = -402743.50906775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.78214424
PAW double counting = 61774.76098683 -60153.27247715
entropy T*S EENTRO = -0.00062752
eigenvalues EBANDS = -2448.23158100
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.47744281 eV
energy without entropy = -416.47681529 energy(sigma->0) = -416.47723364
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11954
total energy-change (2. order) :-0.1842472E-01 (-0.4220906E-03)
number of electron 674.0000010 magnetization -0.5467113
augmentation part 200.1974844 magnetization -0.4972881
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.363510 electrons x Angstroem
Tr[quadrupol] -14407.714719
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003866 eV
added-field ion interaction -9.562596 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15172E+00 rms(broyden)= 0.15172E+00
rms(prec ) = 0.15259E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2075
19.8102 4.7084 2.4478 1.9505 1.7391 1.7391 1.3275 1.3275 1.1754 1.1754
0.2935 0.7554 0.7554 0.7133 0.7133 0.6236 0.6236 0.2652 0.2652 0.5476
0.5011 0.4300 0.0882 0.3752 0.3521 0.3542 0.3080 0.3029 0.2870 0.1630
0.1700 0.1757 0.1853 0.1983 0.2127 0.2681 0.2394 0.2394 0.2438 0.2475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.08582000
Ewald energy TEWEN = 352754.04697531
-Hartree energ DENC = -402740.27833336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.74043323
PAW double counting = 61775.22904642 -60153.75725880
entropy T*S EENTRO = -0.00069789
eigenvalues EBANDS = -2452.51248574
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.49586753 eV
energy without entropy = -416.49516963 energy(sigma->0) = -416.49563490
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10809
total energy-change (2. order) : 0.9253466E-02 (-0.1562808E-03)
number of electron 674.0000010 magnetization -0.5247986
augmentation part 200.1976286 magnetization -0.4513744
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.380070 electrons x Angstroem
Tr[quadrupol] -14407.885704
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004226 eV
added-field ion interaction -9.998222 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16707E+00 rms(broyden)= 0.16707E+00
rms(prec ) = 0.16850E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1909
19.7042 4.7797 2.3256 2.0137 1.3663 1.3663 1.6993 1.6993 1.2173 1.2173
0.3167 0.7514 0.7514 0.8368 0.7072 0.6227 0.6227 0.2745 0.2745 0.5222
0.5222 0.4956 0.0786 0.3928 0.3517 0.3575 0.3245 0.2988 0.2939 0.2939
0.1629 0.1702 0.1763 0.1854 0.1983 0.2137 0.2689 0.2460 0.2426 0.2426
0.2421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.64983390
Ewald energy TEWEN = 352754.04697531
-Hartree energ DENC = -402743.50655153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.74303784
PAW double counting = 61773.50847768 -60152.03963822
entropy T*S EENTRO = -0.00061034
eigenvalues EBANDS = -2448.83877202
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.48661406 eV
energy without entropy = -416.48600372 energy(sigma->0) = -416.48641061
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11368
total energy-change (2. order) : 0.1407489E-01 (-0.1427232E-03)
number of electron 674.0000010 magnetization -0.5432690
augmentation part 200.1957131 magnetization -0.4789338
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.383725 electrons x Angstroem
Tr[quadrupol] -14407.857804
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004308 eV
added-field ion interaction -10.094380 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18024E+00 rms(broyden)= 0.18024E+00
rms(prec ) = 0.18162E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1752
19.7037 4.7921 2.2644 2.0352 1.3986 1.3986 1.7028 1.7028 1.2484 1.2484
0.5184 0.7548 0.7548 0.8378 0.7086 0.6338 0.6338 0.2112 0.2112 0.5001
0.5001 0.5195 0.0698 0.3873 0.3873 0.3531 0.3191 0.3191 0.3193 0.1631
0.1703 0.1759 0.1863 0.1982 0.2155 0.2943 0.2836 0.2650 0.2445 0.2445
0.2407 0.2426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.55359382
Ewald energy TEWEN = 352754.04697531
-Hartree energ DENC = -402743.44160678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.74744338
PAW double counting = 61773.34429368 -60151.87180459
entropy T*S EENTRO = -0.00065348
eigenvalues EBANDS = -2448.80141382
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.47253917 eV
energy without entropy = -416.47188569 energy(sigma->0) = -416.47232134
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11089
total energy-change (2. order) : 0.1724160E-01 (-0.1371433E-03)
number of electron 674.0000010 magnetization -0.5669315
augmentation part 200.1933552 magnetization -0.5045727
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.388456 electrons x Angstroem
Tr[quadrupol] -14407.862132
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004414 eV
added-field ion interaction -10.218832 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19431E+00 rms(broyden)= 0.19431E+00
rms(prec ) = 0.19570E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1786
19.6611 4.7873 1.4495 2.3080 1.4079 1.4079 2.0015 1.7025 1.7025 1.3065
1.3065 0.7828 0.7828 0.8404 0.1223 0.7065 0.6276 0.6276 0.4947 0.4947
0.5100 0.0737 0.2531 0.2531 0.4352 0.3808 0.3736 0.3515 0.1627 0.1702
0.1799 0.1813 0.3130 0.3130 0.2834 0.2834 0.1988 0.2123 0.2647 0.2377
0.2377 0.2425 0.2464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.42903521
Ewald energy TEWEN = 352754.04697531
-Hartree energ DENC = -402743.87255550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.75417583
PAW double counting = 61773.01192750 -60151.53477632
entropy T*S EENTRO = -0.00064689
eigenvalues EBANDS = -2448.24006603
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.45529757 eV
energy without entropy = -416.45465068 energy(sigma->0) = -416.45508194
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9528
total energy-change (2. order) : 0.5511774E-02 (-0.1918418E-04)
number of electron 674.0000010 magnetization -0.4765814
augmentation part 200.1925955 magnetization -0.4114925
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.390254 electrons x Angstroem
Tr[quadrupol] -14407.878608
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004455 eV
added-field ion interaction -10.266138 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19892E+00 rms(broyden)= 0.19892E+00
rms(prec ) = 0.20033E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2059
19.5139 4.9139 2.8061 2.3045 2.0804 1.4682 1.4682 1.6439 1.6439 1.4171
1.4171 0.2749 0.7757 0.7757 0.8337 0.7015 0.6487 0.6487 0.5667 0.5667
0.5492 0.2529 0.2529 0.0753 0.4327 0.4327 0.3757 0.3536 0.3536 0.1630
0.1704 0.1767 0.1846 0.3120 0.3043 0.2872 0.1987 0.2127 0.2693 0.2632
0.2459 0.2404 0.2404 0.2426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.38168810
Ewald energy TEWEN = 352754.04697531
-Hartree energ DENC = -402744.24940393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.75659909
PAW double counting = 61772.86439920 -60151.38586947
entropy T*S EENTRO = -0.00062883
eigenvalues EBANDS = -2447.81417857
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.44978580 eV
energy without entropy = -416.44915697 energy(sigma->0) = -416.44957619
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10463
total energy-change (2. order) :-0.2774780E-01 (-0.1548229E-03)
number of electron 674.0000010 magnetization -0.3037352
augmentation part 200.1951020 magnetization -0.2495993
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.383968 electrons x Angstroem
Tr[quadrupol] -14407.801769
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004313 eV
added-field ion interaction -10.100777 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18142E+00 rms(broyden)= 0.18142E+00
rms(prec ) = 0.18288E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1366
14.7015 4.1146 4.2280 2.5685 1.7246 1.7246 1.3711 1.3711 1.3573 1.1321
0.3164 0.8917 0.7636 0.7636 0.6036 0.6036 0.6429 0.5710 0.2281 0.2281
0.4781 0.4781 0.4325 0.1109 0.3747 0.3429 0.3226 0.3151 0.1632 0.1754
0.1701 0.1868 0.2063 0.2968 0.2723 0.2614 0.2461 0.2428 0.2404 0.2404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.54719169
Ewald energy TEWEN = 352754.04697531
-Hartree energ DENC = -402742.62663863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.74115144
PAW double counting = 61773.53538906 -60152.06173262
entropy T*S EENTRO = -0.00064550
eigenvalues EBANDS = -2449.60985766
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.47753360 eV
energy without entropy = -416.47688809 energy(sigma->0) = -416.47731843
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14393
total energy-change (2. order) :-0.5774119E-01 (-0.8580587E-03)
number of electron 674.0000010 magnetization -0.2974336
augmentation part 200.2010292 magnetization -0.2604806
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.367838 electrons x Angstroem
Tr[quadrupol] -14407.576249
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003958 eV
added-field ion interaction -10.773928 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13995E+00 rms(broyden)= 0.13995E+00
rms(prec ) = 0.14139E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1694
15.3591 4.9964 4.3619 2.5774 1.7464 1.7464 1.4275 1.4275 1.3304 1.2285
0.2934 0.8752 0.7553 0.7553 0.7292 0.6093 0.6093 0.5954 0.5954 0.2338
0.2338 0.4635 0.4635 0.1198 0.3738 0.3520 0.3520 0.3203 0.3148 0.1633
0.1700 0.1755 0.1866 0.2066 0.2967 0.2682 0.2610 0.2417 0.2417 0.2433
0.2433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.87439518
Ewald energy TEWEN = 352754.04697531
-Hartree energ DENC = -402738.94761084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.71242767
PAW double counting = 61775.48284638 -60154.02456998
entropy T*S EENTRO = -0.00063035
eigenvalues EBANDS = -2452.62974148
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.53527479 eV
energy without entropy = -416.53464444 energy(sigma->0) = -416.53506468
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13323
total energy-change (2. order) :-0.4634477E-01 (-0.3065255E-03)
number of electron 674.0000010 magnetization -0.1823868
augmentation part 200.2026285 magnetization -0.1394916
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.358773 electrons x Angstroem
Tr[quadrupol] -14407.445378
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003766 eV
added-field ion interaction -10.508418 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11434E+00 rms(broyden)= 0.11434E+00
rms(prec ) = 0.11538E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2116
15.4653 6.5327 4.6419 2.5980 2.0477 1.4787 1.4787 1.5793 1.5793 0.2784
1.0555 0.9522 0.9522 0.7459 0.7459 0.6135 0.6135 0.6350 0.6045 0.2419
0.2419 0.4663 0.4663 0.1183 0.3872 0.3872 0.3444 0.3444 0.1632 0.1700
0.1754 0.1868 0.2051 0.3183 0.3110 0.2737 0.2700 0.2536 0.2409 0.2409
0.2419 0.2419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.14009741
Ewald energy TEWEN = 352754.04697531
-Hartree energ DENC = -402736.30790152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.67965311
PAW double counting = 61775.94774460 -60154.49355360
entropy T*S EENTRO = -0.00061366
eigenvalues EBANDS = -2455.54465453
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.58161956 eV
energy without entropy = -416.58100590 energy(sigma->0) = -416.58141501
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14946
total energy-change (2. order) :-0.6205220E-01 (-0.9514792E-03)
number of electron 674.0000010 magnetization -0.0798324
augmentation part 200.2043578 magnetization -0.0425920
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.342692 electrons x Angstroem
Tr[quadrupol] -14407.170535
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003436 eV
added-field ion interaction -11.059883 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67596E-01 rms(broyden)= 0.67595E-01
rms(prec ) = 0.68346E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2435
15.4094 7.4246 5.7049 2.6086 2.1451 1.4575 1.4575 1.5665 1.5665 1.1045
1.1045 0.2669 0.9236 0.7366 0.7366 0.6035 0.6035 0.6534 0.5857 0.5857
0.2428 0.2428 0.4693 0.4693 0.1161 0.4015 0.3759 0.3476 0.3207 0.3152
0.1632 0.1750 0.1703 0.2969 0.1876 0.2054 0.2200 0.2711 0.2514 0.2373
0.2406 0.2425 0.2620
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.58896276
Ewald energy TEWEN = 352754.04697531
-Hartree energ DENC = -402732.02261126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.64193813
PAW double counting = 61776.68167837 -60155.22808991
entropy T*S EENTRO = -0.00055741
eigenvalues EBANDS = -2459.30260107
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.64367177 eV
energy without entropy = -416.64311436 energy(sigma->0) = -416.64348596
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13800
total energy-change (2. order) :-0.3763103E-01 (-0.5056198E-03)
number of electron 674.0000010 magnetization 0.0678273
augmentation part 200.2048737 magnetization 0.0929127
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.332123 electrons x Angstroem
Tr[quadrupol] -14406.985046
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003227 eV
added-field ion interaction -10.718769 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35221E-01 rms(broyden)= 0.35220E-01
rms(prec ) = 0.36641E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2684
15.3731 7.8837 6.5669 2.6282 2.2000 1.4165 1.4165 1.6957 1.6957 1.1756
1.1756 0.2668 0.9085 0.9085 0.7399 0.7399 0.6031 0.6031 0.6649 0.5912
0.2514 0.2514 0.4771 0.4771 0.1141 0.4072 0.3825 0.3442 0.3366 0.3164
0.3164 0.1633 0.1737 0.1703 0.1882 0.2053 0.2053 0.2792 0.2684 0.2525
0.2496 0.2409 0.2409 0.2425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.93028544
Ewald energy TEWEN = 352754.04697531
-Hartree energ DENC = -402728.76518108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.61516766
PAW double counting = 61776.68823948 -60155.23073394
entropy T*S EENTRO = -0.00055147
eigenvalues EBANDS = -2462.91613751
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.68130279 eV
energy without entropy = -416.68075133 energy(sigma->0) = -416.68111897
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13317
total energy-change (2. order) :-0.3479366E-01 (-0.3138992E-03)
number of electron 674.0000010 magnetization 0.0201518
augmentation part 200.2059146 magnetization 0.0225203
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.325968 electrons x Angstroem
Tr[quadrupol] -14406.826334
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003108 eV
added-field ion interaction -10.520129 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18382E-01 rms(broyden)= 0.18381E-01
rms(prec ) = 0.21472E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1518
11.8225 6.3770 5.1492 2.1653 2.1653 1.7858 1.0985 1.0985 1.2261 1.2261
1.0754 1.0754 0.2136 0.6991 0.6991 0.8091 0.7079 0.5564 0.5564 0.5073
0.0650 0.4125 0.3734 0.3667 0.3409 0.3294 0.1562 0.1618 0.1879 0.1879
0.1800 0.2120 0.3013 0.2855 0.2264 0.2732 0.2653 0.2515 0.2380 0.2440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.12904432
Ewald energy TEWEN = 352754.04697531
-Hartree energ DENC = -402726.23203897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.58790091
PAW double counting = 61775.36959178 -60153.90164854
entropy T*S EENTRO = -0.00055344
eigenvalues EBANDS = -2465.66600114
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.71609646 eV
energy without entropy = -416.71554302 energy(sigma->0) = -416.71591198
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11129
total energy-change (2. order) :-0.2691200E-01 (-0.2212589E-04)
number of electron 674.0000010 magnetization 0.0124022
augmentation part 200.2044442 magnetization 0.0188844
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.331395 electrons x Angstroem
Tr[quadrupol] -14406.199256
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003213 eV
added-field ion interaction -23.549102 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15677E-01 rms(broyden)= 0.15677E-01
rms(prec ) = 0.18499E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1869
12.7104 6.3806 5.5802 2.2602 2.2602 1.7834 1.4284 1.4284 1.0402 1.0402
1.0459 1.0459 1.0511 0.2141 0.6904 0.6904 0.6735 0.6735 0.6506 0.5067
0.5067 0.0645 0.4131 0.1365 0.3685 0.3538 0.1627 0.3286 0.3116 0.3116
0.1770 0.1848 0.1958 0.2920 0.2130 0.2269 0.2685 0.2636 0.2507 0.2420
0.2381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.09996623
Ewald energy TEWEN = 352754.04697531
-Hartree energ DENC = -402727.45957604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.55909372
PAW double counting = 61773.52711035 -60152.05340235
entropy T*S EENTRO = -0.00061305
eigenvalues EBANDS = -2451.41319595
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.74300846 eV
energy without entropy = -416.74239541 energy(sigma->0) = -416.74280411
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10268
total energy-change (2. order) :-0.2210221E-01 (-0.1826650E-04)
number of electron 674.0000010 magnetization 0.0034345
augmentation part 200.2038088 magnetization 0.0087132
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.341007 electrons x Angstroem
Tr[quadrupol] -14405.849466
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003402 eV
added-field ion interaction -31.354167 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15472E-01 rms(broyden)= 0.15472E-01
rms(prec ) = 0.18609E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1923
12.9603 6.3880 5.8188 2.3270 2.3270 1.8051 1.4596 1.4596 1.0481 1.0481
1.2242 1.0457 1.0457 0.2154 0.6853 0.6853 0.7181 0.7148 0.7148 0.4930
0.4930 0.0653 0.4236 0.4117 0.1371 0.3679 0.1626 0.1760 0.1851 0.1954
0.3453 0.3296 0.3049 0.3049 0.2143 0.2911 0.2263 0.2678 0.2625 0.2499
0.2380 0.2421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.29471210
Ewald energy TEWEN = 352754.04697531
-Hartree energ DENC = -402728.51748642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.53569449
PAW double counting = 61772.42270973 -60150.94855227
entropy T*S EENTRO = -0.00063240
eigenvalues EBANDS = -2442.54916451
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.76511067 eV
energy without entropy = -416.76447827 energy(sigma->0) = -416.76489987
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9356
total energy-change (2. order) :-0.7232265E-02 (-0.1371973E-04)
number of electron 674.0000010 magnetization 0.0075936
augmentation part 200.2036372 magnetization 0.0154237
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.346552 electrons x Angstroem
Tr[quadrupol] -14405.712731
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003513 eV
added-field ion interaction -34.965932 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15927E-01 rms(broyden)= 0.15927E-01
rms(prec ) = 0.18622E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2002
12.9762 6.5284 6.2760 2.4211 2.4211 1.8159 1.4527 1.4527 1.0654 1.0654
1.3126 1.1194 0.9965 0.9965 0.2095 0.6967 0.6967 0.6979 0.6979 0.5014
0.5014 0.0646 0.4428 0.4132 0.1430 0.3690 0.3482 0.1626 0.3290 0.1760
0.1848 0.1982 0.2045 0.3089 0.2928 0.2928 0.2863 0.2276 0.2689 0.2623
0.2498 0.2401 0.2401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.68283632
Ewald energy TEWEN = 352754.04697531
-Hartree energ DENC = -402729.45278940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.52891147
PAW double counting = 61772.02967892 -60150.55710104
entropy T*S EENTRO = -0.00064101
eigenvalues EBANDS = -2438.00084681
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.77234294 eV
energy without entropy = -416.77170192 energy(sigma->0) = -416.77212926
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8738
total energy-change (2. order) :-0.2899221E-02 (-0.1077347E-04)
number of electron 674.0000010 magnetization -0.0137914
augmentation part 200.2036147 magnetization -0.0047772
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 -0.351867 electrons x Angstroem
Tr[quadrupol] -14405.701066
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003622 eV
added-field ion interaction -36.551969 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17105E-01 rms(broyden)= 0.17104E-01
rms(prec ) = 0.19026E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2114
13.0788 6.6260 6.8468 2.6078 2.4407 1.8521 1.4381 1.4381 1.4364 1.1157
1.1157 1.1679 0.9545 0.9545 0.2096 0.7087 0.7087 0.6772 0.6772 0.6043
0.5267 0.5267 0.0583 0.4360 0.3967 0.3648 0.3113 0.3113 0.3185 0.3251
0.1577 0.1604 0.1768 0.2011 0.2011 0.1845 0.1958 0.2914 0.2689 0.2623
0.2506 0.2455 0.2335 0.2362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.09669065
Ewald energy TEWEN = 352754.04697531
-Hartree energ DENC = -402730.80288503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.52835676
PAW double counting = 61771.54838608 -60150.07626568
entropy T*S EENTRO = -0.00060615
eigenvalues EBANDS = -2435.06652741
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.77524216 eV
energy without entropy = -416.77463601 energy(sigma->0) = -416.77504011
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8559
total energy-change (2. order) :-0.1934200E-02 (-0.6069730E-05)
number of electron 674.0000010 magnetization 0.0240204
augmentation part 200.2026302 magnetization 0.0371281
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 -0.359236 electrons x Angstroem
Tr[quadrupol] -14405.747512
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003775 eV
added-field ion interaction -37.317527 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16561E-01 rms(broyden)= 0.16561E-01
rms(prec ) = 0.18241E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1185
8.7547 7.9238 4.7060 2.4725 2.1085 1.7412 1.5285 1.3492 1.3492 1.0294
1.0294 0.2393 0.9105 0.7334 0.7334 0.6790 0.6790 0.5612 0.5612 0.5176
0.0498 0.4019 0.4019 0.3999 0.3597 0.3361 0.1558 0.1620 0.1796 0.1815
0.1876 0.1942 0.3177 0.2989 0.2769 0.2272 0.2628 0.2584 0.2439 0.2390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1316.33097916
Ewald energy TEWEN = 352754.04697531
-Hartree energ DENC = -402732.49686993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.52632945
PAW double counting = 61771.27144634 -60149.80016204
entropy T*S EENTRO = -0.00059395
eigenvalues EBANDS = -2432.60591401
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.77717636 eV
energy without entropy = -416.77658241 energy(sigma->0) = -416.77697837
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8134
total energy-change (2. order) : 0.6292058E-04 (-0.6719057E-05)
number of electron 674.0000010 magnetization -0.0205817
augmentation part 200.2009270 magnetization -0.0146630
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.364892 electrons x Angstroem
Tr[quadrupol] -14406.070062
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003895 eV
added-field ion interaction -32.461556 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17238E-01 rms(broyden)= 0.17238E-01
rms(prec ) = 0.18715E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1431
8.6182 8.6182 5.2686 2.6130 2.0820 1.9081 1.4512 1.4512 1.4863 1.0781
1.0781 0.2273 0.9231 0.7483 0.7483 0.6875 0.6543 0.6543 0.5356 0.5356
0.0417 0.4406 0.4406 0.1438 0.3813 0.3531 0.3531 0.1625 0.1800 0.1809
0.1914 0.1871 0.3266 0.3067 0.3067 0.2291 0.2753 0.2634 0.2540 0.2420
0.2406
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.18683043
Ewald energy TEWEN = 352754.04697531
-Hartree energ DENC = -402734.32280103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.52767235
PAW double counting = 61771.30078691 -60149.82854657
entropy T*S EENTRO = -0.00061111
eigenvalues EBANDS = -2435.63805303
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.77711344 eV
energy without entropy = -416.77650232 energy(sigma->0) = -416.77690973
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8976
total energy-change (2. order) :-0.6903656E-03 (-0.2464205E-04)
number of electron 674.0000010 magnetization -0.0187211
augmentation part 200.2000591 magnetization -0.0069504
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.374150 electrons x Angstroem
Tr[quadrupol] -14406.308929
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004095 eV
added-field ion interaction -29.936266 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11698E-01 rms(broyden)= 0.11698E-01
rms(prec ) = 0.13332E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1386
8.6271 8.6271 5.2257 2.7153 2.0164 2.0164 1.5519 1.5519 1.5055 1.0631
1.0631 1.0021 0.2272 0.7469 0.7469 0.6930 0.6930 0.6430 0.5986 0.5986
0.0487 0.5261 0.4312 0.1282 0.3807 0.3807 0.3508 0.3508 0.1628 0.1802
0.1802 0.1843 0.1927 0.3120 0.3120 0.2904 0.2733 0.2282 0.2615 0.2540
0.2429 0.2386
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.71192052
Ewald energy TEWEN = 352754.04697531
-Hartree energ DENC = -402736.44105534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.52593269
PAW double counting = 61771.04288296 -60149.57322710
entropy T*S EENTRO = -0.00061328
eigenvalues EBANDS = -2436.04125287
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.77780380 eV
energy without entropy = -416.77719052 energy(sigma->0) = -416.77759937
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6995
total energy-change (2. order) : 0.8902771E-04 (-0.2461135E-05)
number of electron 674.0000010 magnetization -0.0135344
augmentation part 200.1992539 magnetization -0.0025672
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.379305 electrons x Angstroem
Tr[quadrupol] -14406.354823
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004209 eV
added-field ion interaction -30.348659 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10769E-01 rms(broyden)= 0.10769E-01
rms(prec ) = 0.12298E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1404
8.6601 8.6601 5.2856 2.9347 2.1702 1.9762 1.5728 1.5189 1.5189 1.0200
1.0200 1.0546 0.2283 0.8340 0.8340 0.7378 0.7378 0.6565 0.6565 0.5594
0.5594 0.0527 0.5013 0.3842 0.3842 0.3963 0.1277 0.3700 0.1629 0.1789
0.1789 0.1891 0.1843 0.3321 0.3158 0.3015 0.2842 0.2738 0.2621 0.2302
0.2508 0.2419 0.2385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.29941383
Ewald energy TEWEN = 352754.04697531
-Hartree energ DENC = -402737.80560924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.52579930
PAW double counting = 61770.94653580 -60149.47746609
entropy T*S EENTRO = -0.00062260
eigenvalues EBANDS = -2434.26337441
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.77771477 eV
energy without entropy = -416.77709217 energy(sigma->0) = -416.77750724
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7528
total energy-change (2. order) :-0.5359337E-04 (-0.4283942E-05)
number of electron 674.0000010 magnetization -0.0051736
augmentation part 200.1981579 magnetization 0.0045491
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.386052 electrons x Angstroem
Tr[quadrupol] -14406.354723
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004360 eV
added-field ion interaction -32.040361 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10620E-01 rms(broyden)= 0.10619E-01
rms(prec ) = 0.11894E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1477
8.7061 8.7061 5.3960 3.1960 2.3347 2.0400 1.6419 1.6419 1.0979 1.0979
1.1843 1.1843 1.0534 0.2353 0.7433 0.7433 0.8494 0.6562 0.6562 0.6022
0.5330 0.5330 0.0488 0.3834 0.3834 0.3953 0.3735 0.3332 0.1634 0.1693
0.1790 0.1857 0.1904 0.3164 0.2281 0.2281 0.2962 0.2840 0.2840 0.2237
0.2614 0.2455 0.2455 0.2504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.60756078
Ewald energy TEWEN = 352754.04697531
-Hartree energ DENC = -402739.55615973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.52510419
PAW double counting = 61770.74513482 -60149.27602549
entropy T*S EENTRO = -0.00063504
eigenvalues EBANDS = -2430.82035652
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.77776837 eV
energy without entropy = -416.77713333 energy(sigma->0) = -416.77755669
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 75) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7770
total energy-change (2. order) :-0.2069025E-04 (-0.5126180E-05)
number of electron 674.0000010 magnetization 0.0082374
augmentation part 200.1970586 magnetization 0.0160577
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.392516 electrons x Angstroem
Tr[quadrupol] -14406.648993
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004507 eV
added-field ion interaction -27.892393 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10889E-01 rms(broyden)= 0.10889E-01
rms(prec ) = 0.11909E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9411
8.6832 3.6351 2.6867 2.1471 1.6977 1.6307 1.5111 1.0230 1.0230 1.0586
1.0586 0.8349 0.8349 0.4784 0.4784 0.7160 0.7160 0.6658 0.6658 0.6769
0.0442 0.4955 0.4024 0.3847 0.3847 0.3438 0.1626 0.1675 0.1827 0.1827
0.3094 0.3094 0.3021 0.2316 0.2316 0.2396 0.2489 0.2687 0.2687 0.2618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.75538124
Ewald energy TEWEN = 352754.04697531
-Hartree energ DENC = -402741.36610656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.52428573
PAW double counting = 61770.52104580 -60149.05190355
entropy T*S EENTRO = -0.00064424
eigenvalues EBANDS = -2433.15745610
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.77778906 eV
energy without entropy = -416.77714481 energy(sigma->0) = -416.77757431
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 76) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7587
total energy-change (2. order) : 0.2295731E-03 (-0.4118773E-05)
number of electron 674.0000010 magnetization 0.0051763
augmentation part 200.1959904 magnetization 0.0092968
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.397609 electrons x Angstroem
Tr[quadrupol] -14406.819412
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004625 eV
added-field ion interaction -25.881680 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92130E-02 rms(broyden)= 0.92129E-02
rms(prec ) = 0.10171E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9478
8.9013 3.6291 2.7845 2.1281 1.6642 1.6173 1.5105 1.0326 1.0326 0.9841
0.9841 1.0410 1.0410 0.9345 0.7707 0.7226 0.6587 0.6311 0.5105 0.5105
0.0415 0.4907 0.4757 0.3969 0.3969 0.1490 0.1626 0.1773 0.1814 0.3430
0.3304 0.3147 0.3020 0.2249 0.2789 0.2660 0.2660 0.2424 0.2424 0.2448
0.2448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.76597643
Ewald energy TEWEN = 352754.04697531
-Hartree energ DENC = -402742.88553241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.52432639
PAW double counting = 61770.34798030 -60148.87780742
entropy T*S EENTRO = -0.00065599
eigenvalues EBANDS = -2433.64945541
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.77755948 eV
energy without entropy = -416.77690349 energy(sigma->0) = -416.77734082
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 77) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6644
total energy-change (2. order) :-0.6528856E-04 (-0.1898726E-05)
number of electron 674.0000010 magnetization 0.0107772
augmentation part 200.1953629 magnetization 0.0146217
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.400990 electrons x Angstroem
Tr[quadrupol] -14406.909044
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004704 eV
added-field ion interaction -24.905353 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81983E-02 rms(broyden)= 0.81982E-02
rms(prec ) = 0.90563E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9705
9.0547 3.5936 2.0471 2.0471 2.1128 1.9943 1.7015 1.7015 1.4322 1.0584
1.0584 1.0598 0.9909 0.9909 0.7893 0.7053 0.7053 0.0412 0.6110 0.5382
0.5382 0.4882 0.4282 0.4033 0.4033 0.1435 0.3645 0.1627 0.1774 0.1799
0.3307 0.2101 0.3207 0.3139 0.3000 0.2784 0.2655 0.2369 0.2369 0.2541
0.2486 0.2435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.74222419
Ewald energy TEWEN = 352754.04697531
-Hartree energ DENC = -402743.76312682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.52350459
PAW double counting = 61770.26542847 -60148.79532364
entropy T*S EENTRO = -0.00066314
eigenvalues EBANDS = -2433.74727706
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.77762477 eV
energy without entropy = -416.77696163 energy(sigma->0) = -416.77740373
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 78) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8831
total energy-change (2. order) : 0.1032518E-03 (-0.1151454E-04)
number of electron 674.0000010 magnetization 0.0071141
augmentation part 200.1934439 magnetization 0.0076887
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.411313 electrons x Angstroem
Tr[quadrupol] -14407.005981
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004949 eV
added-field ion interaction -25.546479 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55689E-02 rms(broyden)= 0.55684E-02
rms(prec ) = 0.61402E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9945
9.2494 3.6099 2.8644 2.8644 2.1350 1.7344 1.6431 1.6431 1.3802 1.0436
1.0436 1.0725 0.9959 0.9959 0.7974 0.7480 0.6905 0.6905 0.6061 0.6061
0.0405 0.5192 0.3454 0.3454 0.4112 0.1489 0.3912 0.1626 0.3524 0.3524
0.1769 0.1800 0.3245 0.3163 0.3003 0.2187 0.2756 0.2675 0.2386 0.2386
0.2511 0.2456 0.2456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.10085334
Ewald energy TEWEN = 352754.04697531
-Hartree energ DENC = -402746.50920948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.52166855
PAW double counting = 61769.80817051 -60148.33624706
entropy T*S EENTRO = -0.00069065
eigenvalues EBANDS = -2430.35967535
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.77752152 eV
energy without entropy = -416.77683087 energy(sigma->0) = -416.77729130
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 79) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7646
total energy-change (2. order) : 0.1034082E-04 (-0.5427847E-05)
number of electron 674.0000010 magnetization 0.0054330
augmentation part 200.1922598 magnetization 0.0056061
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.417965 electrons x Angstroem
Tr[quadrupol] -14407.073845
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005111 eV
added-field ion interaction -25.959668 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37089E-02 rms(broyden)= 0.37084E-02
rms(prec ) = 0.41895E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0252
9.4319 3.5729 3.5729 3.5945 2.1703 1.7782 1.6486 1.4821 1.4821 1.0631
1.0631 1.1160 0.9976 0.9976 0.9152 0.7983 0.7219 0.7219 0.6062 0.6062
0.0384 0.5296 0.4688 0.3910 0.3910 0.1360 0.3911 0.3745 0.1626 0.1758
0.1794 0.1944 0.3416 0.3272 0.3148 0.3148 0.2945 0.2739 0.2297 0.2674
0.2376 0.2447 0.2447 0.2466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.68750297
Ewald energy TEWEN = 352754.04697531
-Hartree energ DENC = -402748.35339731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.52066680
PAW double counting = 61769.59782217 -60148.12543708
entropy T*S EENTRO = -0.00069678
eigenvalues EBANDS = -2428.10158056
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.77751118 eV
energy without entropy = -416.77681440 energy(sigma->0) = -416.77727892
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 80) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7185
total energy-change (2. order) :-0.4622915E-04 (-0.3726021E-05)
number of electron 674.0000010 magnetization -0.0004979
augmentation part 200.1912461 magnetization -0.0007556
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.422752 electrons x Angstroem
Tr[quadrupol] -14407.122441
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005228 eV
added-field ion interaction -26.256999 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24147E-02 rms(broyden)= 0.24141E-02
rms(prec ) = 0.28274E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9243
6.7709 3.1733 3.1733 2.1440 2.1440 1.8416 1.5905 1.4557 1.1781 1.0097
0.9586 0.9586 0.8857 0.8857 0.6539 0.6539 0.5980 0.5980 0.0687 0.4859
0.4859 0.4015 0.3906 0.3906 0.1633 0.1765 0.1804 0.1931 0.2140 0.3444
0.3366 0.3201 0.3201 0.2301 0.2496 0.2496 0.2499 0.2918 0.2816 0.2743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.39005455
Ewald energy TEWEN = 352754.04697531
-Hartree energ DENC = -402749.69863672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.51932466
PAW double counting = 61769.44905723 -60147.97576641
entropy T*S EENTRO = -0.00070815
eigenvalues EBANDS = -2426.45849121
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.77755741 eV
energy without entropy = -416.77684926 energy(sigma->0) = -416.77732136
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 81) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8590
total energy-change (2. order) : 0.1988407E-03 (-0.9272882E-05)
number of electron 674.0000010 magnetization -0.0005459
augmentation part 200.1894753 magnetization -0.0009780
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.432005 electrons x Angstroem
Tr[quadrupol] -14407.142769
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005460 eV
added-field ion interaction -28.120584 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62815E-03 rms(broyden)= 0.62330E-03
rms(prec ) = 0.78434E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9253
7.1869 3.2038 3.2038 2.1372 2.1372 1.8235 1.5893 1.4651 1.1746 1.0129
0.9677 0.9677 0.8809 0.8809 0.6767 0.6174 0.6174 0.5998 0.0793 0.4977
0.4977 0.4907 0.3999 0.3842 0.3842 0.1617 0.1762 0.1804 0.1903 0.3437
0.3437 0.3220 0.2091 0.3072 0.2957 0.2324 0.2744 0.2676 0.2533 0.2533
0.2488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.52623725
Ewald energy TEWEN = 352754.04697531
-Hartree energ DENC = -402752.10207150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.51765708
PAW double counting = 61769.19084637 -60147.71661973
entropy T*S EENTRO = -0.00072744
eigenvalues EBANDS = -2422.19028922
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.77735857 eV
energy without entropy = -416.77663112 energy(sigma->0) = -416.77711609
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 82) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5913
total energy-change (2. order) :-0.6887608E-04 (-0.3170129E-06)
number of electron 674.0000010 magnetization -0.0011344
augmentation part 200.1894299 magnetization -0.0014894
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.431904 electrons x Angstroem
Tr[quadrupol] -14407.077416
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005457 eV
added-field ion interaction -29.402637 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41773E-03 rms(broyden)= 0.41620E-03
rms(prec ) = 0.52410E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9339
7.4235 3.1931 3.1931 2.1898 2.1898 1.7470 1.7470 1.3151 1.3151 1.1855
1.0102 1.0102 0.8989 0.8477 0.8477 0.6910 0.6910 0.5696 0.5696 0.0643
0.4804 0.4804 0.3966 0.3966 0.3954 0.1625 0.1754 0.1805 0.1869 0.3448
0.3448 0.3322 0.3263 0.2093 0.2323 0.2527 0.2527 0.2490 0.2720 0.2636
0.2965 0.2953
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.24418746
Ewald energy TEWEN = 352754.04697531
-Hartree energ DENC = -402752.08172161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.51737288
PAW double counting = 61769.21909573 -60147.74457393
entropy T*S EENTRO = -0.00072687
eigenvalues EBANDS = -2420.92866972
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.77742744 eV
energy without entropy = -416.77670057 energy(sigma->0) = -416.77718515
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 83) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5747
total energy-change (2. order) :-0.2403517E-04 (-0.3473336E-06)
number of electron 674.0000010 magnetization -0.0014349
augmentation part 200.1892589 magnetization -0.0015359
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.431068 electrons x Angstroem
Tr[quadrupol] -14407.867836
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005436 eV
added-field ion interaction -13.912088 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13310E-02 rms(broyden)= 0.13306E-02
rms(prec ) = 0.19564E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9384
7.4460 3.6271 2.7200 2.3877 2.2652 1.7142 1.7142 1.5066 1.5066 1.1752
1.0083 1.0083 0.9289 0.8499 0.8499 0.0032 0.7133 0.7133 0.6161 0.5341
0.5341 0.5389 0.4957 0.4156 0.3892 0.1626 0.1744 0.1804 0.1855 0.3696
0.3455 0.3455 0.3224 0.3121 0.2109 0.2955 0.2281 0.2766 0.2705 0.2534
0.2534 0.2489 0.2530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.73475740
Ewald energy TEWEN = 352754.04697531
-Hartree energ DENC = -402752.26028034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.51697443
PAW double counting = 61769.28755014 -60147.81304608
entropy T*S EENTRO = -0.00072815
eigenvalues EBANDS = -2436.24028751
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.77745148 eV
energy without entropy = -416.77672333 energy(sigma->0) = -416.77720876
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 84) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3747
total energy-change (2. order) : 0.5387577E-05 (-0.7996765E-07)
number of electron 674.0000010 magnetization -0.0014349
augmentation part 200.1892589 magnetization -0.0015359
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.430802 electrons x Angstroem
Tr[quadrupol] -14408.257893
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005429 eV
added-field ion interaction -6.191423 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.45542909
Ewald energy TEWEN = 352754.04697531
-Hartree energ DENC = -402752.21282728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.51673448
PAW double counting = 61769.30334372 -60147.82879475
entropy T*S EENTRO = -0.00072834
eigenvalues EBANDS = -2444.00821165
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.77744609 eV
energy without entropy = -416.77671776 energy(sigma->0) = -416.77720331
--------------------------------------------------------------------------------------------------------
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 -73.7045 2 -73.6940 3 -73.6992 4 -73.6994 5 -73.7087
6 -73.7054 7 -73.7048 8 -73.7095 9 -73.7047 10 -73.6939
11 -73.7016 12 -73.6884 13 -73.7015 14 -73.6898 15 -73.7108
16 -73.7030 17 -74.2135 18 -74.2286 19 -74.2181 20 -74.2161
21 -74.2080 22 -74.2261 23 -74.2188 24 -74.2381 25 -74.2231
26 -74.2145 27 -74.2149 28 -74.2118 29 -74.2221 30 -74.2174
31 -74.2154 32 -74.2318 33 -74.2608 34 -74.2125 35 -74.2439
36 -74.2223 37 -74.2033 38 -74.2052 39 -74.2127 40 -74.2089
41 -74.2268 42 -74.2170 43 -74.2208 44 -74.2224 45 -74.2081
46 -74.2195 47 -74.2308 48 -74.2057 49 -73.8087 50 -73.6631
51 -73.7251 52 -73.6876 53 -73.7306 54 -73.6901 55 -73.7192
56 -73.7063 57 -73.6915 58 -73.7072 59 -73.6977 60 -73.7128
61 -73.7237 62 -73.7297 63 -73.7017 64 -73.7058 65 -39.9949
66 -40.1653 67 -39.5537 68 -39.8234 69 -76.6158 70 -76.0421
71 -77.2461 72 -77.3518 73 -95.3077
E-fermi : -0.0509 XC(G=0): -5.1325 alpha+bet : -5.3930
Fermi energy: -0.0509389701
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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3 -21.0722 1.00000
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332 -0.0013 -0.02435
333 0.0053 -0.03373
334 0.0084 -0.03523
335 0.0166 -0.03339
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384 2.5819 0.00000
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401 4.5885 0.00000
402 4.6237 0.00000
403 4.6421 0.00000
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405 4.7972 0.00000
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407 5.3979 0.00000
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420 6.0560 0.00000
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soft charge-density along one line, spin component 1
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soft charge-density along one line, spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.70197
E6 (eV) : -19.9342
E8 (eV) : -17.7678
% E8 : 47.13
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65228 1353.65228 1353.65228
Ewald 388390.50670387636.69306************ -488.35520 -152.67034 25.29810
Hartree398690.08165398078.98806************ -299.16612 -104.76055 72.12363
E(xc) -2990.64557 -2991.10345 -3010.16913 -0.74149 -0.21544 -0.22506
Local ************************805091.66506 764.60684 260.57402 -98.94938
n-local 306.37566 306.73194 243.19701 -1.07730 -0.22003 -0.32531
augment 3335.91817 3335.72200 3452.06921 0.99315 -0.36893 -0.22137
Kinetic 9847.32598 9848.22027 10191.02160 24.11921 -5.26294 2.21044
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.67355 -39.61762 -26.67212 0.02517 0.01816 -0.01898
-------------------------------------------------------------------------------------
Total -67.16314 -66.10433 4.08365 0.40425 -2.90605 -0.10794
in kB -34.79433 -34.24581 2.11556 0.20943 -1.50550 -0.05592
external pressure = -22.31 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899180 0.000000000 0.000000000 0.090196545 -0.052074996 0.000000000
5.543449320 9.601536500 0.000000000 0.000000000 0.104149997 0.000000000
0.000000000 0.000000000 29.052411640 0.000000000 0.000000000 0.034420550
length of vectors
11.086899180 11.086899184 29.052411640 0.104149997 0.104149997 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.865E+00 0.311E+00 0.287E+04 0.851E+00 -.276E+00 -.287E+04 0.170E-01 -.402E-01 -.997E+00 0.147E-03 0.169E-02 0.242E-01
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0.498E+00 -.294E+00 0.287E+04 -.503E+00 0.276E+00 -.287E+04 0.334E-02 0.212E-01 -.106E+01 0.141E-02 -.737E-03 0.233E-01
0.490E-01 -.210E+01 0.287E+04 -.648E-01 0.209E+01 -.287E+04 0.199E-01 0.466E-02 -.104E+01 -.810E-03 -.466E-03 0.236E-01
0.257E+00 -.113E-01 0.287E+04 -.274E+00 0.494E-01 -.287E+04 0.193E-01 -.406E-01 -.101E+01 0.596E-04 0.727E-03 0.234E-01
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0.715E+00 -.386E+00 0.288E+04 -.725E+00 0.427E+00 -.288E+04 0.106E-01 -.453E-01 -.105E+01 -.648E-05 -.547E-05 0.230E-01
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0.114E+01 0.168E+01 0.287E+04 -.114E+01 -.167E+01 -.287E+04 0.273E-02 -.978E-02 -.101E+01 0.728E-03 -.104E-05 0.231E-01
0.227E+00 -.217E+01 0.106E+04 -.233E+00 0.218E+01 -.106E+04 0.103E-01 -.127E-01 -.372E+00 -.671E-03 0.137E-02 0.784E-01
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-.273E+01 -.339E+01 0.107E+04 0.275E+01 0.341E+01 -.107E+04 -.232E-01 -.102E-01 -.393E+00 0.620E-03 0.891E-03 0.784E-01
0.340E+01 0.995E+00 0.107E+04 -.339E+01 -.965E+00 -.107E+04 -.229E-02 -.283E-01 -.338E+00 -.651E-04 0.844E-03 0.782E-01
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0.355E+01 0.445E+01 0.105E+04 -.342E+01 -.441E+01 -.105E+04 -.118E+00 -.331E-01 -.516E+00 0.903E-03 -.104E-02 0.781E-01
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0.270E+01 -.435E+01 0.107E+04 -.273E+01 0.432E+01 -.107E+04 0.286E-01 0.248E-01 -.349E+00 -.823E-03 0.395E-03 0.779E-01
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0.205E+00 0.688E+00 0.105E+04 -.239E+00 -.706E+00 -.105E+04 0.417E-01 0.209E-01 -.420E+00 -.169E-02 -.522E-03 0.784E-01
0.323E+00 0.608E+01 0.106E+04 -.365E+00 -.609E+01 -.106E+04 0.449E-01 0.207E-01 -.393E+00 -.330E-03 -.142E-02 0.779E-01
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0.143E+02 -.568E+01 -.738E+03 -.143E+02 0.567E+01 0.737E+03 0.362E-01 0.226E-01 0.371E+00 -.996E-04 0.975E-04 0.804E-01
0.892E+01 0.886E+01 -.779E+03 -.889E+01 -.885E+01 0.779E+03 -.635E-02 0.586E-02 0.326E+00 0.188E-03 -.514E-04 0.800E-01
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0.244E+01 0.615E+01 -.788E+03 -.244E+01 -.618E+01 0.787E+03 0.102E-01 0.357E-01 0.387E+00 0.519E-03 -.552E-03 0.783E-01
0.682E+01 -.563E+01 -.777E+03 -.679E+01 0.569E+01 0.776E+03 -.163E-01 -.638E-01 0.425E+00 -.985E-03 0.281E-03 0.781E-01
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-.850E+01 0.141E+02 -.740E+03 0.854E+01 -.141E+02 0.740E+03 -.700E-01 0.489E-01 0.362E+00 -.459E-03 0.184E-03 0.795E-01
-.176E+01 -.958E+01 -.714E+03 0.179E+01 0.959E+01 0.714E+03 -.298E-01 -.227E-01 0.309E+00 0.213E-03 -.108E-03 0.799E-01
-.961E+01 0.541E+01 -.768E+03 0.965E+01 -.553E+01 0.767E+03 -.384E-01 0.146E+00 0.460E+00 0.111E-04 0.435E-03 0.795E-01
-.663E+01 -.145E+02 -.753E+03 0.659E+01 0.146E+02 0.753E+03 0.360E-01 -.138E+00 0.531E+00 0.829E-03 -.167E-03 0.780E-01
-.149E+01 -.903E+00 -.791E+03 0.149E+01 0.912E+00 0.791E+03 0.418E-02 -.332E-02 0.334E+00 0.688E-03 0.138E-03 0.787E-01
0.387E+01 -.172E+02 -.763E+03 -.388E+01 0.172E+02 0.762E+03 0.190E-01 -.288E-01 0.381E+00 -.115E-03 -.551E-03 0.789E-01
-.300E+01 0.670E+01 -.785E+03 0.300E+01 -.670E+01 0.785E+03 -.101E-01 0.118E-01 0.365E+00 -.918E-03 -.254E-03 0.784E-01
0.138E+02 0.548E+02 -.240E+04 -.143E+02 -.555E+02 0.240E+04 0.575E+00 0.790E+00 0.254E+01 -.890E-03 0.248E-03 0.268E-01
0.235E+02 0.599E+02 -.261E+04 -.236E+02 -.602E+02 0.261E+04 0.695E-01 0.315E+00 0.913E+00 -.123E-03 0.118E-02 0.240E-01
0.657E+02 0.517E+02 -.251E+04 -.663E+02 -.524E+02 0.251E+04 0.631E+00 0.677E+00 0.227E+01 0.381E-03 0.381E-03 0.255E-01
-.149E+02 0.654E+02 -.258E+04 0.149E+02 -.656E+02 0.258E+04 -.355E-01 0.181E+00 0.771E+00 -.624E-03 0.831E-03 0.247E-01
0.207E+02 -.787E+02 -.246E+04 -.205E+02 0.795E+02 0.246E+04 -.172E+00 -.746E+00 0.156E+01 -.482E-03 -.171E-02 0.269E-01
0.916E+01 -.224E+02 -.263E+04 -.923E+01 0.224E+02 0.263E+04 0.732E-01 -.336E-01 0.821E+00 -.310E-03 -.679E-03 0.239E-01
0.478E+02 -.311E+02 -.257E+04 -.481E+02 0.314E+02 0.257E+04 0.314E+00 -.223E+00 0.109E+01 0.108E-02 -.100E-02 0.250E-01
0.675E+01 0.805E+01 -.264E+04 -.677E+01 -.805E+01 0.264E+04 0.167E-01 0.146E-01 0.916E+00 0.253E-03 0.390E-03 0.228E-01
0.139E+02 0.207E+02 -.264E+04 -.140E+02 -.208E+02 0.264E+04 0.430E-01 0.121E+00 0.912E+00 0.635E-03 0.130E-02 0.235E-01
0.339E+01 0.112E+02 -.262E+04 -.343E+01 -.112E+02 0.262E+04 0.450E-01 0.285E-01 0.947E+00 0.103E-02 -.226E-03 0.244E-01
-.232E+02 0.198E+02 -.263E+04 0.232E+02 -.199E+02 0.263E+04 0.382E-02 0.897E-01 0.865E+00 0.114E-03 0.808E-03 0.240E-01
-.746E+02 0.204E+02 -.251E+04 0.752E+02 -.205E+02 0.251E+04 -.543E+00 0.177E+00 0.808E+00 -.525E-03 -.270E-03 0.262E-01
-.101E+02 -.169E+02 -.264E+04 0.101E+02 0.170E+02 0.264E+04 -.646E-01 -.849E-01 0.873E+00 0.245E-03 0.845E-03 0.232E-01
-.414E+02 -.807E+02 -.248E+04 0.417E+02 0.812E+02 0.248E+04 -.381E+00 -.454E+00 0.230E+00 -.888E-03 -.123E-02 0.266E-01
-.566E+01 -.449E+02 -.262E+04 0.568E+01 0.450E+02 0.262E+04 -.189E-01 -.109E+00 0.844E+00 -.182E-03 -.146E-03 0.240E-01
-.308E+02 -.288E+02 -.262E+04 0.309E+02 0.288E+02 0.262E+04 -.331E-01 -.398E-01 0.885E+00 0.348E-03 -.608E-03 0.236E-01
-.563E+02 0.705E+02 -.285E+03 0.605E+02 -.753E+02 0.285E+03 -.452E+01 0.596E+01 -.573E+00 -.332E-03 0.280E-03 -.172E-02
-.496E+02 -.750E+02 -.275E+03 0.539E+02 0.817E+02 0.272E+03 -.382E+01 -.626E+01 0.335E+01 -.286E-03 -.396E-03 -.145E-02
-.430E+02 0.248E+02 -.304E+03 0.508E+02 -.273E+02 0.305E+03 -.766E+01 0.272E+01 -.977E+00 0.584E-04 -.106E-04 -.197E-02
0.167E+02 -.949E+02 -.313E+03 -.167E+02 0.103E+03 0.313E+03 0.155E-01 -.815E+01 -.634E+00 0.225E-03 -.463E-03 -.214E-02
-.462E+01 -.322E+02 -.174E+04 -.317E+02 0.327E+02 0.175E+04 0.356E+02 -.195E+01 -.163E+02 -.711E-03 -.585E-03 -.104E-01
0.171E+03 0.876E+01 -.183E+04 -.208E+03 -.352E+02 0.182E+04 0.364E+02 0.262E+02 0.497E+01 0.137E-02 -.607E-03 -.126E-01
-.293E+03 0.104E+03 -.156E+04 0.335E+03 -.112E+03 0.154E+04 -.418E+02 0.819E+01 0.204E+02 -.248E-02 0.816E-03 -.116E-01
0.178E+03 -.189E+03 -.158E+04 -.213E+03 0.225E+03 0.157E+04 0.347E+02 -.359E+02 0.473E+01 0.188E-02 -.183E-02 -.125E-01
0.223E+02 0.176E+03 -.166E+04 -.257E+02 -.183E+03 0.167E+04 0.386E+01 0.589E+01 -.659E+01 -.571E-04 0.623E-03 -.128E-01
-----------------------------------------------------------------------------------------------
-.531E+02 0.259E+01 -.118E+02 0.313E-12 0.369E-12 -.546E-11 0.531E+02 -.259E+01 0.858E+01 -.252E-03 -.198E-02 0.322E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00401 6.36722 0.01835 0.003122 -0.002607 -0.008983
9.62005 8.76692 0.01308 0.001504 -0.003209 0.000025
8.23446 6.36743 0.01606 -0.003188 -0.003467 -0.027076
6.84605 8.76824 0.01999 -0.001068 -0.002751 -0.016437
12.38961 3.96502 0.02024 0.005605 -0.004100 -0.012341
11.00633 1.56299 0.02827 -0.000423 -0.003232 -0.008361
9.62022 3.96470 0.01963 -0.000361 -0.004663 -0.021204
2.69226 1.56664 0.02368 0.000526 0.002510 0.001857
15.16082 8.76695 0.02369 0.003290 -0.002367 -0.009780
13.77300 6.36761 0.01443 0.002067 -0.001641 -0.006530
12.38915 8.76550 0.01954 0.002604 -0.004420 0.002105
5.45952 6.36731 0.01124 0.000558 -0.004060 -0.013284
8.23246 1.56148 0.02432 0.000912 -0.000871 -0.006881
6.84820 3.96331 0.01591 -0.003070 -0.001238 -0.014576
5.46134 1.56393 0.02810 0.000874 -0.001954 -0.000076
4.07482 3.96360 0.01992 0.001714 0.000068 -0.012465
12.39043 7.16262 2.31712 0.003652 -0.001785 -0.002276
11.00863 4.75995 2.31344 0.002696 0.001243 -0.023590
9.62223 7.16585 2.31101 -0.000647 0.002151 -0.016228
13.77737 4.76201 2.30980 0.009879 0.002089 0.003490
11.00694 9.56197 2.32138 0.000302 0.002901 -0.000685
4.08545 2.36640 2.33059 0.004079 0.010025 -0.002326
8.23880 9.56997 2.31088 -0.001361 0.003285 -0.005786
12.40030 2.36204 2.32282 0.004339 0.009523 -0.001316
8.23623 4.76040 2.30443 -0.001918 0.007152 -0.023812
6.84648 7.16436 2.30245 0.006227 0.002255 -0.011768
5.46290 4.76015 2.30455 0.002634 0.009341 -0.001530
15.16106 7.16155 2.30915 0.003318 0.000535 -0.006354
9.62184 2.35804 2.31655 -0.000057 0.006318 -0.010871
13.77502 9.56273 2.32338 0.005771 0.001372 -0.008393
6.84824 2.36195 2.32186 0.002442 0.004774 -0.010899
16.54994 9.56247 2.32536 0.003742 0.002692 -0.012304
5.46954 3.16212 4.58757 0.008681 0.012439 0.001431
4.07263 5.55811 4.55245 0.012292 0.007406 0.005783
2.69531 3.15859 4.58497 0.024278 0.013567 0.015792
12.38922 5.55436 4.57052 0.005823 0.007608 -0.013865
6.84657 0.75865 4.58674 0.006530 0.010218 -0.009857
11.00565 7.96133 4.58029 0.005381 0.013102 -0.018991
4.07823 0.76396 4.58489 0.003850 0.005764 -0.008913
13.77820 7.96655 4.57320 0.003684 -0.001478 -0.006592
9.62952 5.55851 4.55696 -0.002231 0.010736 -0.029093
8.24440 3.15353 4.56078 -0.023598 0.019708 -0.005545
6.85460 5.56483 4.54066 0.009275 -0.010609 -0.001899
11.01715 3.14602 4.56982 -0.001704 0.017785 -0.024579
8.23359 7.98313 4.55128 0.005194 -0.006937 -0.015026
1.30814 0.76342 4.58575 0.004190 0.005684 -0.018827
5.46298 7.96784 4.56836 0.002814 0.004274 -0.029466
9.62309 0.75824 4.58566 -0.002438 0.011512 -0.019130
6.84685 3.95419 6.82971 0.011099 0.044652 0.050163
5.45675 1.54684 6.89148 0.015690 0.021240 -0.006140
4.05309 3.96393 6.86739 0.048040 0.035001 0.035705
8.23615 1.55121 6.87864 0.009257 0.026282 -0.002294
5.46492 6.37737 6.81395 0.019598 0.023886 -0.038298
15.15999 8.76198 6.88732 0.010723 0.005858 -0.016426
13.76302 6.36925 6.84547 0.011954 0.009333 0.009589
12.39029 8.76036 6.88750 0.005348 0.014025 -0.013407
2.68639 1.55432 6.89215 0.011118 0.009605 -0.014941
12.38768 3.95685 6.88077 0.005458 0.013579 -0.023723
11.00630 1.55370 6.89170 0.002324 0.014514 -0.028959
9.64752 3.95542 6.83715 -0.003644 0.007834 -0.048884
9.62345 8.76838 6.88168 -0.003542 -0.005648 -0.026958
8.26053 6.39486 6.80507 -0.001365 0.026026 -0.060333
6.85195 8.76791 6.88011 0.004772 -0.006735 -0.029907
11.01037 6.36290 6.87969 -0.004330 0.004978 -0.037288
8.23380 3.84210 9.29148 -0.367744 1.146906 -0.370473
8.08718 5.36514 8.81365 0.505983 0.442620 -0.319067
5.56536 4.80805 9.47958 0.110746 0.172001 -0.027451
4.66803 6.08140 9.43584 0.001238 -0.048588 -0.002659
7.60891 4.62592 9.23085 -0.750821 -1.404795 -0.632696
4.63968 5.10726 9.36016 -0.154644 -0.186436 0.134972
8.76154 3.72444 11.08766 -0.307825 0.269057 0.941346
6.54411 4.98587 11.60283 0.267897 0.568504 -0.111979
7.49214 3.91821 11.79479 0.430880 -1.350344 1.107540
-----------------------------------------------------------------------------------
total drift: -0.000404 0.000786 -0.001772
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.4794130231 eV
energy without entropy= -454.4786846866 energy(sigma->0) = -454.47917024
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.792
2 0.375 0.213 7.203 7.791
3 0.375 0.214 7.203 7.791
4 0.375 0.214 7.203 7.792
5 0.376 0.214 7.202 7.792
6 0.376 0.214 7.203 7.793
7 0.375 0.214 7.203 7.792
8 0.376 0.214 7.202 7.792
9 0.375 0.214 7.202 7.792
10 0.375 0.214 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.374 0.213 7.204 7.791
13 0.375 0.214 7.203 7.792
14 0.375 0.213 7.203 7.792
15 0.375 0.215 7.201 7.791
16 0.375 0.214 7.202 7.791
17 0.365 0.273 7.198 7.835
18 0.366 0.274 7.197 7.837
19 0.365 0.273 7.198 7.836
20 0.366 0.274 7.198 7.837
21 0.365 0.272 7.198 7.836
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 0.366 0.274 7.198 7.838
26 0.365 0.274 7.198 7.837
27 0.366 0.274 7.198 7.838
28 0.365 0.273 7.198 7.837
29 0.365 0.274 7.198 7.837
30 0.365 0.273 7.197 7.835
31 0.365 0.273 7.198 7.837
32 0.366 0.273 7.196 7.835
33 0.366 0.276 7.190 7.832
34 0.366 0.274 7.200 7.839
35 0.366 0.275 7.193 7.834
36 0.365 0.273 7.198 7.836
37 0.365 0.272 7.199 7.835
38 0.364 0.271 7.198 7.834
39 0.365 0.273 7.198 7.836
40 0.365 0.272 7.198 7.836
41 0.367 0.274 7.198 7.839
42 0.366 0.274 7.198 7.839
43 0.367 0.275 7.199 7.841
44 0.366 0.275 7.198 7.839
45 0.366 0.273 7.201 7.841
46 0.366 0.274 7.197 7.837
47 0.366 0.274 7.196 7.836
48 0.365 0.273 7.199 7.837
49 0.362 0.220 7.207 7.789
50 0.374 0.212 7.208 7.794
51 0.363 0.212 7.207 7.781
52 0.375 0.214 7.206 7.796
53 0.372 0.217 7.216 7.804
54 0.375 0.214 7.204 7.793
55 0.377 0.216 7.207 7.800
56 0.376 0.215 7.201 7.792
57 0.375 0.214 7.203 7.792
58 0.376 0.215 7.203 7.794
59 0.375 0.215 7.202 7.792
60 0.377 0.218 7.214 7.809
61 0.377 0.217 7.200 7.793
62 0.384 0.224 7.220 7.828
63 0.375 0.215 7.203 7.793
64 0.376 0.216 7.203 7.794
65 1.132 0.620 0.342 2.094
66 1.181 0.688 0.362 2.231
67 1.166 0.648 0.350 2.164
68 1.176 0.628 0.350 2.154
69 0.148 0.641 0.000 0.789
70 0.148 0.638 0.000 0.786
71 0.156 0.622 0.000 0.778
72 0.156 0.622 0.000 0.778
73 0.523 0.692 0.113 1.328
--------------------------------------------------
tot 29.48 21.43 462.38 513.29
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): 6898.184
User time (sec): 6093.687
System time (sec): 804.498
Elapsed time (sec): 6913.781
Maximum memory used (kb): 225632.
Average memory used (kb): N/A
Minor page faults: 200920
Major page faults: 0
Voluntary context switches: 4271