iterations/neb1_max2_image01_iter14_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 17:56:22
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 11 2.77 3 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 5 2.77 2 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 36 2.77 19 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 24 2.77 25 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 39 2.77
22 2.77 15 2.80 11 2.80 2 2.81
22 0.245 0.246 0.080- 27 2.76 31 2.76 33 2.76 35 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 29 2.77 17 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 43 2.77 34 2.77 35 2.77
42 2.77 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
47 2.78 43 2.78 55 2.80 51 2.81
35 0.079 0.329 0.158- 22 2.76 39 2.77 44 2.77 34 2.77 24 2.77 46 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 2.80 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 19 2.76 62 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 2.77 41 2.78
43 2.78 49 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- 24 2.75 46 2.75 29 2.76 48 2.77 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 39 2.76 62 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 0.079 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 2.77 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 2.79 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 2.79 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 2.80
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 50 2.77 51 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 2.27 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 0.401 0.320- 69 1.02 66 1.59
66 0.450 0.558 0.303- 69 0.95 65 1.59 62 2.27 49 2.73
67 0.251 0.501 0.326- 70 0.97 68 1.55
68 0.105 0.633 0.325- 70 0.97 67 1.55 53 2.76
69 0.444 0.483 0.317- 66 0.95 65 1.02
70 0.153 0.532 0.322- 68 0.97 67 0.97
71 0.595 0.388 0.382-
72 0.332 0.518 0.399-
73 0.473 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)
0.660952180 0.663140540 0.000629150
0.411158880 0.913070040 0.000452180
0.411131350 0.663162210 0.000544540
0.160882520 0.913206360 0.000686080
0.911025250 0.412950350 0.000692020
0.911336950 0.162780340 0.000970920
0.661246490 0.412917490 0.000669460
0.161242790 0.163167090 0.000813980
0.910918540 0.913073430 0.000816890
0.910683690 0.663185020 0.000495870
0.660996030 0.912921880 0.000675680
0.160853650 0.663149310 0.000385270
0.661222980 0.162628590 0.000835830
0.411289100 0.412777570 0.000544790
0.411151940 0.162879390 0.000966340
0.161128430 0.412808530 0.000678000
0.744581480 0.745981040 0.079756300
0.745062870 0.495745660 0.079622160
0.494723530 0.746323320 0.079542490
0.994693130 0.495962880 0.079504410
0.494842330 0.995879220 0.079904640
0.245251840 0.246463930 0.080211550
0.244747330 0.996710910 0.079540480
0.995449110 0.246009430 0.079951960
0.494968570 0.495803100 0.079315120
0.244447040 0.746165080 0.079255770
0.244838520 0.495778370 0.079324880
0.994541180 0.745871050 0.079485320
0.745055360 0.245591270 0.079736100
0.744484190 0.995955580 0.079970520
0.494688150 0.245997340 0.079915250
0.994786350 0.995919090 0.080042080
0.328660000 0.329328230 0.157894450
0.077907110 0.578875450 0.156700930
0.078629470 0.328971820 0.157816790
0.828215080 0.578490090 0.157313030
0.578032960 0.079020740 0.157874060
0.578079800 0.829180530 0.157648420
0.328055730 0.079561090 0.157808710
0.827889800 0.829703650 0.157411740
0.579075570 0.578920890 0.156845730
0.579351540 0.328461640 0.156988670
0.328484090 0.579540990 0.156301380
0.829843330 0.327680880 0.157292560
0.326931710 0.831418790 0.156657260
0.078231670 0.079497260 0.157836530
0.077828130 0.829818700 0.157248840
0.828473280 0.078971200 0.157836660
0.411661340 0.411866650 0.235131850
0.411634180 0.161122580 0.237202120
0.159204720 0.412845660 0.236380750
0.662082030 0.161583680 0.236770970
0.160835670 0.664174060 0.234548140
0.911105690 0.912547910 0.237062150
0.909700640 0.663347630 0.235626460
0.661358300 0.912396330 0.237065790
0.161365090 0.161872690 0.237221020
0.911260920 0.412107190 0.236827790
0.911806860 0.161824430 0.237205620
0.664142130 0.411956180 0.235341440
0.411385950 0.913196680 0.236858700
0.412059300 0.665938800 0.234265190
0.161445130 0.913145700 0.236808120
0.661737210 0.662685980 0.236786050
0.542620970 0.400630960 0.319758010
0.450329580 0.557769590 0.303431900
0.251127700 0.501201550 0.326329750
0.104553330 0.633153000 0.324858980
0.444271660 0.483312990 0.317235760
0.152678680 0.532245860 0.322170360
0.595138380 0.387606280 0.382126370
0.331731270 0.518298110 0.399245060
0.472856330 0.408071570 0.406111290
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)
0.66095218 0.66314054 0.00062915
0.41115888 0.91307004 0.00045218
0.41113135 0.66316221 0.00054454
0.16088252 0.91320636 0.00068608
0.91102525 0.41295035 0.00069202
0.91133695 0.16278034 0.00097092
0.66124649 0.41291749 0.00066946
0.16124279 0.16316709 0.00081398
0.91091854 0.91307343 0.00081689
0.91068369 0.66318502 0.00049587
0.66099603 0.91292188 0.00067568
0.16085365 0.66314931 0.00038527
0.66122298 0.16262859 0.00083583
0.41128910 0.41277757 0.00054479
0.41115194 0.16287939 0.00096634
0.16112843 0.41280853 0.00067800
0.74458148 0.74598104 0.07975630
0.74506287 0.49574566 0.07962216
0.49472353 0.74632332 0.07954249
0.99469313 0.49596288 0.07950441
0.49484233 0.99587922 0.07990464
0.24525184 0.24646393 0.08021155
0.24474733 0.99671091 0.07954048
0.99544911 0.24600943 0.07995196
0.49496857 0.49580310 0.07931512
0.24444704 0.74616508 0.07925577
0.24483852 0.49577837 0.07932488
0.99454118 0.74587105 0.07948532
0.74505536 0.24559127 0.07973610
0.74448419 0.99595558 0.07997052
0.49468815 0.24599734 0.07991525
0.99478635 0.99591909 0.08004208
0.32866000 0.32932823 0.15789445
0.07790711 0.57887545 0.15670093
0.07862947 0.32897182 0.15781679
0.82821508 0.57849009 0.15731303
0.57803296 0.07902074 0.15787406
0.57807980 0.82918053 0.15764842
0.32805573 0.07956109 0.15780871
0.82788980 0.82970365 0.15741174
0.57907557 0.57892089 0.15684573
0.57935154 0.32846164 0.15698867
0.32848409 0.57954099 0.15630138
0.82984333 0.32768088 0.15729256
0.32693171 0.83141879 0.15665726
0.07823167 0.07949726 0.15783653
0.07782813 0.82981870 0.15724884
0.82847328 0.07897120 0.15783666
0.41166134 0.41186665 0.23513185
0.41163418 0.16112258 0.23720212
0.15920472 0.41284566 0.23638075
0.66208203 0.16158368 0.23677097
0.16083567 0.66417406 0.23454814
0.91110569 0.91254791 0.23706215
0.90970064 0.66334763 0.23562646
0.66135830 0.91239633 0.23706579
0.16136509 0.16187269 0.23722102
0.91126092 0.41210719 0.23682779
0.91180686 0.16182443 0.23720562
0.66414213 0.41195618 0.23534144
0.41138595 0.91319668 0.23685870
0.41205930 0.66593880 0.23426519
0.16144513 0.91314570 0.23680812
0.66173721 0.66268598 0.23678605
0.54262097 0.40063096 0.31975801
0.45032958 0.55776959 0.30343190
0.25112770 0.50120155 0.32632975
0.10455333 0.63315300 0.32485898
0.44427166 0.48331299 0.31723576
0.15267868 0.53224586 0.32217036
0.59513838 0.38760628 0.38212637
0.33173127 0.51829811 0.39924506
0.47285633 0.40807157 0.40611129
position of ions in cartesian coordinates (Angst):
11.00399616 6.36716810 0.01827832
9.62003454 8.76687532 0.01313692
8.23437793 6.36737616 0.01582020
6.84600145 8.76818420 0.01993228
12.38961443 3.96495786 0.02010485
11.00626545 1.56294138 0.02820757
9.62016035 3.96464235 0.01944943
2.69219105 1.56665477 0.02364808
15.16083830 8.76690787 0.02373262
13.77299080 6.36759518 0.01440622
12.38913252 8.76545275 0.01963013
5.45950279 6.36725230 0.01119302
8.23243586 1.56148434 0.02428288
6.84813233 3.96329890 0.01582746
5.46131375 1.56389241 0.02807451
4.07479782 3.96359617 0.01969754
12.39040789 7.16256418 2.31711286
11.00857786 4.75992005 2.31321577
9.62215540 7.16585060 2.31090116
13.77740754 4.76200569 2.30979485
11.00687301 9.56197068 2.32142249
4.08534273 2.36643242 2.33033897
8.23870539 9.56995618 2.31084277
12.40018473 2.36206852 2.32279725
8.23612599 4.76047156 2.30429552
6.84648799 7.16433125 2.30257125
5.46282225 4.76023412 2.30457907
15.16107616 7.16150811 2.30924024
9.62177642 2.35805354 2.31652600
13.77505044 9.56270385 2.32333647
6.84823143 2.36195244 2.32173074
16.54992297 9.56235349 2.32541546
5.46943464 3.16205702 4.58721456
4.07271499 5.55809376 4.55253992
2.69539562 3.15863494 4.58495835
12.38916759 5.55439371 4.57032290
6.84664062 0.75872052 4.58662218
11.00563271 7.96140712 4.58006679
4.07816367 0.76390871 4.58472360
13.77815088 7.96642988 4.57319067
9.62937108 5.55853006 4.55674671
8.24402257 3.15373643 4.56089946
6.85452609 5.56448397 4.54093203
11.01687169 3.14623993 4.56972820
8.23358683 7.98289786 4.55127120
1.30803567 0.76329584 4.58553184
5.46293054 7.96753454 4.56845803
9.62297257 0.75824486 4.58553562
6.84720967 3.95455267 6.83114730
5.45692151 1.54702433 6.89129363
4.05367567 3.96395267 6.86743085
8.23616766 1.55145160 6.87876768
5.46498410 6.37709148 6.81418911
15.16000002 8.76186207 6.88722717
13.76299325 6.36915648 6.84551691
12.39023561 8.76040666 6.88733292
2.68637154 1.55422654 6.89184272
12.38755327 3.95686223 6.88041844
11.00617625 1.55376317 6.89139532
9.64693504 3.95541230 6.83723639
9.62325407 8.76809125 6.88131645
8.26005790 6.39403569 6.80596873
6.85190279 8.76760177 6.87984698
11.01017988 6.36280363 6.87920580
8.23686141 3.84667279 9.28974133
8.08472611 5.35544508 8.81542846
5.56261288 4.81230498 9.48066623
4.66902380 6.07924164 9.43793681
7.60481617 4.64054731 9.21646389
4.64321108 5.11037805 9.35982592
8.74691499 3.72161585 11.10169260
6.55103045 4.97645822 11.59903183
7.50463452 3.91811407 11.79851237
--------------------------------------------------------------------------------------------------------
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 4625 (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) : 0.4226482E+04 (-0.2538616E+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] -14406.836490
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005134 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741523
Ewald energy TEWEN = 352764.82303724
-Hartree energ DENC = -403246.22517203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.77138571
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00087332
eigenvalues EBANDS = 2466.65163420
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4226.48173067 eV
energy without entropy = 4226.48085736 energy(sigma->0) = 4226.48143957
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10984
total energy-change (2. order) :-0.4329573E+04 (-0.3929133E+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] -14406.836490
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005134 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741523
Ewald energy TEWEN = 352764.82303724
-Hartree energ DENC = -403246.22517203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.77138571
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00518994
eigenvalues EBANDS = -1862.91541382
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -103.09138060 eV
energy without entropy = -103.08619067 energy(sigma->0) = -103.08965062
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10224
total energy-change (2. order) :-0.3237474E+03 (-0.3023320E+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] -14406.836490
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005134 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741523
Ewald energy TEWEN = 352764.82303724
-Hartree energ DENC = -403246.22517203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.77138571
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00933459
eigenvalues EBANDS = -2186.67732373
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.83876599 eV
energy without entropy = -426.84810058 energy(sigma->0) = -426.84187752
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10808
total energy-change (2. order) :-0.8500661E+01 (-0.8398921E+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] -14406.836490
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005134 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741523
Ewald energy TEWEN = 352764.82303724
-Hartree energ DENC = -403246.22517203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.77138571
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01104231
eigenvalues EBANDS = -2195.17969208
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.33942662 eV
energy without entropy = -435.35046892 energy(sigma->0) = -435.34310739
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11176
total energy-change (2. order) :-0.2905655E+00 (-0.2898124E+00)
number of electron 674.0000008 magnetization 69.8704291
augmentation part 188.3416809 magnetization 53.6432506
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem
Tr[quadrupol] -14406.836490
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005134 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10013E+02 rms(broyden)= 0.10013E+02
rms(prec ) = 0.10089E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741523
Ewald energy TEWEN = 352764.82303724
-Hartree energ DENC = -403246.22517203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.77138571
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01111221
eigenvalues EBANDS = -2195.47032753
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.62999217 eV
energy without entropy = -435.64110438 energy(sigma->0) = -435.63369624
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9703
total energy-change (2. order) : 0.4599312E+02 (-0.1115164E+02)
number of electron 674.0000009 magnetization 67.2298622
augmentation part 199.4831592 magnetization 50.5556603
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.869941 electrons x Angstroem
Tr[quadrupol] -14393.519872
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.022140 eV
added-field ion interaction 9.908409 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73679E+01 rms(broyden)= 0.73673E+01
rms(prec ) = 0.79407E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8922
0.8922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.53855011
Ewald energy TEWEN = 352764.82303724
-Hartree energ DENC = -402403.99284525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.35491072
PAW double counting = 52126.91680654 -50418.90505310
entropy T*S EENTRO = 0.00742471
eigenvalues EBANDS = -2916.33033164
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.63686736 eV
energy without entropy = -389.64429206 energy(sigma->0) = -389.63934226
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11407
total energy-change (2. order) :-0.4412459E+03 (-0.4720907E+02)
number of electron 674.0000008 magnetization 65.7585490
augmentation part 181.0591655 magnetization 45.6594815
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -6.742301 electrons x Angstroem
Tr[quadrupol] -14399.670083
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.329885 eV
added-field ion interaction -358.422864 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15243E+02 rms(broyden)= 0.15243E+02
rms(prec ) = 0.20619E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5926
1.0453 0.1399
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 993.89953174
Ewald energy TEWEN = 352764.82303724
-Hartree energ DENC = -403219.88952442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.16622395
PAW double counting = 55955.78689777 -54279.42911579
entropy T*S EENTRO = 0.00846590
eigenvalues EBANDS = -2133.19890967
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -830.88275997 eV
energy without entropy = -830.89122587 energy(sigma->0) = -830.88558193
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9987
total energy-change (2. order) : 0.3332494E+03 (-0.1148321E+02)
number of electron 674.0000009 magnetization 62.8789535
augmentation part 195.4918416 magnetization 50.9722101
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 2.020786 electrons x Angstroem
Tr[quadrupol] -14408.884787
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.119464 eV
added-field ion interaction 89.337903 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91958E+01 rms(broyden)= 0.91955E+01
rms(prec ) = 0.10306E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6174
1.3764 0.3152 0.1607
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1442.87071999
Ewald energy TEWEN = 352764.82303724
-Hartree energ DENC = -402984.26739242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.58600479
PAW double counting = 57894.15976017 -56242.06947738
entropy T*S EENTRO = -0.00490255
eigenvalues EBANDS = -2459.68172944
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -497.63334630 eV
energy without entropy = -497.62844375 energy(sigma->0) = -497.63171211
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10158
total energy-change (2. order) : 0.7002158E+02 (-0.6697462E+01)
number of electron 674.0000009 magnetization 60.0119885
augmentation part 199.4672286 magnetization 50.0769343
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.690483 electrons x Angstroem
Tr[quadrupol] -14386.866540
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013948 eV
added-field ion interaction -24.345512 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61521E+01 rms(broyden)= 0.61518E+01
rms(prec ) = 0.84244E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7148
1.6968 0.6763 0.3670 0.1192
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.29282125
Ewald energy TEWEN = 352764.82303724
-Hartree energ DENC = -402359.98700643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.30563612
PAW double counting = 60753.76968532 -59132.29882785
entropy T*S EENTRO = 0.00165471
eigenvalues EBANDS = -2874.46940324
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.61176957 eV
energy without entropy = -427.61342428 energy(sigma->0) = -427.61232114
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10313
total energy-change (2. order) : 0.4805496E+02 (-0.3957146E+01)
number of electron 674.0000009 magnetization 57.9156040
augmentation part 200.1033058 magnetization 43.1634858
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -2.287058 electrons x Angstroem
Tr[quadrupol] -14415.395751
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.153021 eV
added-field ion interaction -107.933340 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36095E+01 rms(broyden)= 0.36094E+01
rms(prec ) = 0.51759E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7172
1.8130 0.6515 0.6515 0.3481 0.1218
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1245.56592049
Ewald energy TEWEN = 352764.82303724
-Hartree energ DENC = -403029.24548505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.07482826
PAW double counting = 61339.16787017 -59711.69242278
entropy T*S EENTRO = -0.01257655
eigenvalues EBANDS = -2084.18861585
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.55681075 eV
energy without entropy = -379.54423421 energy(sigma->0) = -379.55261857
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10443
total energy-change (2. order) :-0.8448326E+01 (-0.2276660E+01)
number of electron 674.0000009 magnetization 56.2228849
augmentation part 200.2892452 magnetization 40.1861930
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.565247 electrons x Angstroem
Tr[quadrupol] -14427.612222
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009347 eV
added-field ion interaction -28.362246 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46520E+01 rms(broyden)= 0.46515E+01
rms(prec ) = 0.60703E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6870
2.1247 0.6736 0.4764 0.4764 0.1225 0.2485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.28068843
Ewald energy TEWEN = 352764.82303724
-Hartree energ DENC = -403208.99180363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.11408377
PAW double counting = 61896.70623741 -60271.31404100
entropy T*S EENTRO = -0.01506465
eigenvalues EBANDS = -1990.55890796
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.00513707 eV
energy without entropy = -387.99007242 energy(sigma->0) = -388.00011552
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9998
total energy-change (2. order) : 0.1265992E+02 (-0.6306216E+00)
number of electron 674.0000009 magnetization 55.4062344
augmentation part 200.4130993 magnetization 39.5002008
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.176504 electrons x Angstroem
Tr[quadrupol] -14422.293099
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000911 eV
added-field ion interaction -8.329760 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30447E+01 rms(broyden)= 0.30446E+01
rms(prec ) = 0.38864E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6594
2.0176 0.5922 0.5922 0.5107 0.5107 0.1223 0.2697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.32161009
Ewald energy TEWEN = 352764.82303724
-Hartree energ DENC = -403098.25171494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.91943453
PAW double counting = 62632.82406824 -61015.92179293
entropy T*S EENTRO = 0.00250168
eigenvalues EBANDS = -2099.01299256
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.34521534 eV
energy without entropy = -375.34771702 energy(sigma->0) = -375.34604923
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10189
total energy-change (2. order) : 0.2405044E+01 (-0.3600997E+00)
number of electron 674.0000009 magnetization 54.5172730
augmentation part 201.1592063 magnetization 38.3409436
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.246890 electrons x Angstroem
Tr[quadrupol] -14413.421236
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001783 eV
added-field ion interaction 9.441636 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21505E+01 rms(broyden)= 0.21504E+01
rms(prec ) = 0.27864E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6320
2.0539 0.6286 0.6286 0.5521 0.1224 0.4101 0.4101 0.2501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.09213425
Ewald energy TEWEN = 352764.82303724
-Hartree energ DENC = -402884.34441927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.18035117
PAW double counting = 62335.88796042 -60717.65037308
entropy T*S EENTRO = 0.00139583
eigenvalues EBANDS = -2327.88089103
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.94017116 eV
energy without entropy = -372.94156699 energy(sigma->0) = -372.94063644
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10210
total energy-change (2. order) :-0.7992419E+00 (-0.1815490E+00)
number of electron 674.0000009 magnetization 52.8737430
augmentation part 201.1632014 magnetization 37.2766846
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.395985 electrons x Angstroem
Tr[quadrupol] -14408.103377
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004587 eV
added-field ion interaction 13.961887 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13557E+01 rms(broyden)= 0.13556E+01
rms(prec ) = 0.15078E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6360
2.1056 0.7750 0.7750 0.5502 0.4494 0.4494 0.1223 0.2691 0.2279
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.60958078
Ewald energy TEWEN = 352764.82303724
-Hartree energ DENC = -402784.73446210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.10815501
PAW double counting = 62414.05427065 -60796.61022527
entropy T*S EENTRO = -0.01757515
eigenvalues EBANDS = -2428.92282750
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.73941304 eV
energy without entropy = -373.72183789 energy(sigma->0) = -373.73355465
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10394
total energy-change (2. order) :-0.4769857E+01 (-0.1260127E+00)
number of electron 674.0000009 magnetization 51.0399290
augmentation part 201.1700163 magnetization 35.6518953
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.528418 electrons x Angstroem
Tr[quadrupol] -14403.368300
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008169 eV
added-field ion interaction 15.478128 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13753E+01 rms(broyden)= 0.13752E+01
rms(prec ) = 0.15595E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6472
2.0539 0.8036 0.8036 0.6822 0.6822 0.4301 0.4301 0.1223 0.2516 0.2120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.12224071
Ewald energy TEWEN = 352764.82303724
-Hartree energ DENC = -402709.24638171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.30600532
PAW double counting = 62602.43428370 -60986.13218474
entropy T*S EENTRO = -0.01071702
eigenvalues EBANDS = -2505.75618725
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.50927043 eV
energy without entropy = -378.49855342 energy(sigma->0) = -378.50569810
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10535
total energy-change (2. order) :-0.3486141E+01 (-0.1404286E+00)
number of electron 674.0000009 magnetization 48.7938945
augmentation part 200.8175046 magnetization 33.2803217
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.415137 electrons x Angstroem
Tr[quadrupol] -14404.385587
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005042 eV
added-field ion interaction 10.921340 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12041E+01 rms(broyden)= 0.12040E+01
rms(prec ) = 0.13849E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6777
1.9603 1.0982 1.0982 0.7464 0.7464 0.4246 0.4246 0.1223 0.3622 0.2760
0.1960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.56857954
Ewald energy TEWEN = 352764.82303724
-Hartree energ DENC = -402754.36823486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.17999767
PAW double counting = 62577.74004039 -60959.07945577
entropy T*S EENTRO = -0.00663575
eigenvalues EBANDS = -2459.80337284
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.99541106 eV
energy without entropy = -381.98877532 energy(sigma->0) = -381.99319915
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11086
total energy-change (2. order) :-0.4638571E+01 (-0.1866591E+00)
number of electron 674.0000009 magnetization 46.0800620
augmentation part 200.3852537 magnetization 31.0363697
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.247452 electrons x Angstroem
Tr[quadrupol] -14406.574341
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001791 eV
added-field ion interaction 5.771629 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93057E+00 rms(broyden)= 0.93054E+00
rms(prec ) = 0.10140E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6994
2.0360 1.3333 1.3333 0.7220 0.7220 0.6502 0.3843 0.3843 0.1223 0.2784
0.2362 0.1901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.42211890
Ewald energy TEWEN = 352764.82303724
-Hartree energ DENC = -402826.43251252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.85737892
PAW double counting = 62510.34068202 -60889.11001025
entropy T*S EENTRO = -0.00452618
eigenvalues EBANDS = -2386.48078343
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.63398198 eV
energy without entropy = -386.62945580 energy(sigma->0) = -386.63247326
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10755
total energy-change (2. order) :-0.4030095E+01 (-0.1168027E+00)
number of electron 674.0000009 magnetization 43.8160633
augmentation part 200.2891376 magnetization 29.2460052
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.224730 electrons x Angstroem
Tr[quadrupol] -14406.332745
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001477 eV
added-field ion interaction 10.605711 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75428E+00 rms(broyden)= 0.75427E+00
rms(prec ) = 0.89432E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7121
2.1450 1.7133 1.1621 0.7244 0.7244 0.6977 0.4252 0.4252 0.4146 0.1223
0.2569 0.2569 0.1893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.25651511
Ewald energy TEWEN = 352764.82303724
-Hartree energ DENC = -402836.93340899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.12063188
PAW double counting = 62512.63314319 -60891.10026963
entropy T*S EENTRO = -0.00748025
eigenvalues EBANDS = -2382.40687903
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.66407716 eV
energy without entropy = -390.65659691 energy(sigma->0) = -390.66158374
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10868
total energy-change (2. order) :-0.3306896E+01 (-0.8484528E-01)
number of electron 674.0000009 magnetization 41.1169954
augmentation part 200.3516079 magnetization 27.3700684
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.267077 electrons x Angstroem
Tr[quadrupol] -14405.240396
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002087 eV
added-field ion interaction 14.994737 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87627E+00 rms(broyden)= 0.87626E+00
rms(prec ) = 0.11002E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7335
2.1700 2.1700 0.9138 0.9138 0.7704 0.7704 0.5980 0.4144 0.4144 0.1223
0.3173 0.2707 0.2331 0.1900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.64493139
Ewald energy TEWEN = 352764.82303724
-Hartree energ DENC = -402813.22281153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.97672354
PAW double counting = 62484.42940730 -60863.21444259
entropy T*S EENTRO = -0.01484578
eigenvalues EBANDS = -2411.34360586
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.97097297 eV
energy without entropy = -393.95612719 energy(sigma->0) = -393.96602437
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11422
total energy-change (2. order) :-0.3362322E+01 (-0.1096324E+00)
number of electron 674.0000009 magnetization 39.3818460
augmentation part 200.4009204 magnetization 26.7980857
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.313154 electrons x Angstroem
Tr[quadrupol] -14404.765421
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002869 eV
added-field ion interaction 17.581691 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81191E+00 rms(broyden)= 0.81190E+00
rms(prec ) = 0.99138E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7295
2.2385 2.2385 0.9699 0.9699 0.7898 0.7898 0.5422 0.5422 0.3869 0.3869
0.1223 0.2880 0.2491 0.2395 0.1890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.23110315
Ewald energy TEWEN = 352764.82303724
-Hartree energ DENC = -402798.66098858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.63181292
PAW double counting = 62357.12176659 -60735.29689086
entropy T*S EENTRO = -0.01650524
eigenvalues EBANDS = -2430.11726392
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.33329539 eV
energy without entropy = -397.31679015 energy(sigma->0) = -397.32779364
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10862
total energy-change (2. order) :-0.1730862E+01 (-0.4324820E-01)
number of electron 674.0000009 magnetization 36.4500527
augmentation part 200.4139938 magnetization 24.6019048
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.341614 electrons x Angstroem
Tr[quadrupol] -14404.735604
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003414 eV
added-field ion interaction 19.179565 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74836E+00 rms(broyden)= 0.74836E+00
rms(prec ) = 0.89554E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7518
2.4609 2.2102 1.2040 1.2040 0.7361 0.7361 0.6640 0.6640 0.3982 0.3982
0.1223 0.3152 0.2564 0.2564 0.1895 0.2132
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.82843221
Ewald energy TEWEN = 352764.82303724
-Hartree energ DENC = -402795.29614690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.39502053
PAW double counting = 62298.68504956 -60676.61641051
entropy T*S EENTRO = -0.02087081
eigenvalues EBANDS = -2435.81290251
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.06415788 eV
energy without entropy = -399.04328707 energy(sigma->0) = -399.05720094
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11649
total energy-change (2. order) :-0.2458004E+01 (-0.7744334E-01)
number of electron 674.0000009 magnetization 32.1675349
augmentation part 200.3865333 magnetization 21.3987424
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.359791 electrons x Angstroem
Tr[quadrupol] -14404.832127
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003787 eV
added-field ion interaction 20.200077 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71551E+00 rms(broyden)= 0.71550E+00
rms(prec ) = 0.85191E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8424
3.5899 2.2032 1.4706 1.4706 0.7338 0.7338 0.6979 0.6979 0.5943 0.4029
0.4029 0.1223 0.3081 0.2656 0.2373 0.1896 0.1994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.84857126
Ewald energy TEWEN = 352764.82303724
-Hartree energ DENC = -402796.32044507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.63563982
PAW double counting = 62248.50244284 -60626.37870439
entropy T*S EENTRO = -0.01687066
eigenvalues EBANDS = -2436.56646618
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.52216182 eV
energy without entropy = -401.50529116 energy(sigma->0) = -401.51653827
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12349
total energy-change (2. order) :-0.3075113E+01 (-0.1154996E+00)
number of electron 674.0000009 magnetization 29.2293097
augmentation part 200.2459260 magnetization 20.2848833
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.259925 electrons x Angstroem
Tr[quadrupol] -14406.077042
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001976 eV
added-field ion interaction 14.593195 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69755E+00 rms(broyden)= 0.69754E+00
rms(prec ) = 0.81119E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8611
4.1162 2.3628 1.5482 1.5482 0.7420 0.7420 0.6981 0.6981 0.6495 0.3992
0.3992 0.1223 0.3284 0.2674 0.2528 0.2419 0.1897 0.1938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.24350028
Ewald energy TEWEN = 352764.82303724
-Hartree energ DENC = -402823.07675693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.39730153
PAW double counting = 62171.84084356 -60549.33070866
entropy T*S EENTRO = -0.02411668
eigenvalues EBANDS = -2405.42100835
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.59727468 eV
energy without entropy = -404.57315800 energy(sigma->0) = -404.58923579
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11620
total energy-change (2. order) :-0.1844251E+01 (-0.4900404E-01)
number of electron 674.0000009 magnetization 27.7893382
augmentation part 200.1511035 magnetization 20.0269664
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.136012 electrons x Angstroem
Tr[quadrupol] -14407.532231
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000541 eV
added-field ion interaction 6.418807 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55692E+00 rms(broyden)= 0.55691E+00
rms(prec ) = 0.61791E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8395
4.2755 2.3736 1.5760 1.5760 0.7444 0.7444 0.7019 0.7019 0.6196 0.3981
0.3981 0.1223 0.3241 0.2522 0.2522 0.2657 0.2353 0.1896 0.1995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.07054695
Ewald energy TEWEN = 352764.82303724
-Hartree energ DENC = -402849.68536439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.94068558
PAW double counting = 62085.66021572 -60462.54367751
entropy T*S EENTRO = -0.02401046
eigenvalues EBANDS = -2371.63359162
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.44152519 eV
energy without entropy = -406.41751472 energy(sigma->0) = -406.43352170
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10855
total energy-change (2. order) :-0.1270459E+01 (-0.1252641E-01)
number of electron 674.0000009 magnetization 26.0139748
augmentation part 200.1166926 magnetization 18.8902042
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.069826 electrons x Angstroem
Tr[quadrupol] -14408.243540
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000143 eV
added-field ion interaction 3.086982 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51679E+00 rms(broyden)= 0.51678E+00
rms(prec ) = 0.56109E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8245
4.3971 2.3657 1.6014 1.6014 0.7456 0.7456 0.6997 0.6997 0.5856 0.4025
0.4025 0.3639 0.3639 0.1223 0.3148 0.2651 0.2365 0.2049 0.1895 0.1828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.73912092
Ewald energy TEWEN = 352764.82303724
-Hartree energ DENC = -402860.80759178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.83290865
PAW double counting = 62055.28121179 -60432.02415636
entropy T*S EENTRO = -0.02611257
eigenvalues EBANDS = -2357.48103533
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.71198413 eV
energy without entropy = -407.68587156 energy(sigma->0) = -407.70327994
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11346
total energy-change (2. order) :-0.1146785E+01 (-0.1348174E-01)
number of electron 674.0000009 magnetization 25.9404057
augmentation part 200.0944232 magnetization 19.6931259
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.000816 electrons x Angstroem
Tr[quadrupol] -14409.077428
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.067686 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51048E+00 rms(broyden)= 0.51048E+00
rms(prec ) = 0.54586E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8162
4.3704 2.3342 1.5629 1.5629 0.6490 0.7484 0.7484 0.6951 0.6951 0.5752
0.4483 0.4483 0.3995 0.3995 0.1223 0.3091 0.2652 0.2374 0.1896 0.1987
0.1805
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.71996744
Ewald energy TEWEN = 352764.82303724
-Hartree energ DENC = -402871.70227118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.83882786
PAW double counting = 62031.41047113 -60408.14223286
entropy T*S EENTRO = -0.02767066
eigenvalues EBANDS = -2343.72953130
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.85876902 eV
energy without entropy = -408.83109836 energy(sigma->0) = -408.84954547
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11088
total energy-change (2. order) :-0.7730164E-01 (-0.8597371E-03)
number of electron 674.0000009 magnetization 26.3470100
augmentation part 200.0944004 magnetization 20.1348770
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.010431 electrons x Angstroem
Tr[quadrupol] -14409.236052
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction 1.052434 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50383E+00 rms(broyden)= 0.50383E+00
rms(prec ) = 0.53583E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7931
4.3971 2.3188 1.5632 1.5632 0.8291 0.7494 0.7494 0.6928 0.6928 0.5458
0.4751 0.4751 0.4036 0.4036 0.1223 0.3094 0.2652 0.2373 0.2003 0.1895
0.1856 0.0785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.70471181
Ewald energy TEWEN = 352764.82303724
-Hartree energ DENC = -402872.05703941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.76181958
PAW double counting = 62030.51604705 -60407.25263867
entropy T*S EENTRO = -0.02783534
eigenvalues EBANDS = -2344.35480622
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.93607066 eV
energy without entropy = -408.90823532 energy(sigma->0) = -408.92679221
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10198
total energy-change (2. order) : 0.1238888E+00 (-0.4116735E-03)
number of electron 674.0000009 magnetization 29.4402433
augmentation part 200.1058139 magnetization 22.9217536
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 0.049109 electrons x Angstroem
Tr[quadrupol] -14409.183361
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000071 eV
added-field ion interaction 5.394578 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45827E+00 rms(broyden)= 0.45827E+00
rms(prec ) = 0.47219E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8980
4.6017 3.0640 1.9259 1.5401 1.5401 0.7548 0.7548 0.7616 0.7616 0.7790
0.7790 0.5018 0.4031 0.4031 0.1223 0.3459 0.2801 0.2801 0.2624 0.2380
0.1897 0.1964 0.1681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.04678894
Ewald energy TEWEN = 352764.82303724
-Hartree energ DENC = -402870.74202142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.86972364
PAW double counting = 62038.12008592 -60414.91038735
entropy T*S EENTRO = -0.02857574
eigenvalues EBANDS = -2349.94146639
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.81218185 eV
energy without entropy = -408.78360610 energy(sigma->0) = -408.80265660
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15952
total energy-change (2. order) : 0.3485937E+00 (-0.1949458E-01)
number of electron 674.0000009 magnetization 31.7892662
augmentation part 200.1400992 magnetization 23.3505491
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.124607 electrons x Angstroem
Tr[quadrupol] -14408.911482
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000454 eV
added-field ion interaction 9.598357 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40298E+00 rms(broyden)= 0.40297E+00
rms(prec ) = 0.41793E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9525
4.8456 4.3899 1.9816 1.5422 1.5422 0.9441 0.9441 0.7515 0.7515 0.6953
0.6953 0.4676 0.3896 0.3896 0.3913 0.3913 0.1223 0.3083 0.2632 0.2632
0.2380 0.1897 0.1963 0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.25018433
Ewald energy TEWEN = 352764.82303724
-Hartree energ DENC = -402869.49691721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.29629826
PAW double counting = 62128.57020438 -60506.01979394
entropy T*S EENTRO = -0.01817347
eigenvalues EBANDS = -2354.81906107
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.46358816 eV
energy without entropy = -408.44541469 energy(sigma->0) = -408.45753033
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15928
total energy-change (2. order) :-0.6041752E+00 (-0.1550017E-01)
number of electron 674.0000009 magnetization 35.6575457
augmentation part 200.1667890 magnetization 25.9711021
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.196504 electrons x Angstroem
Tr[quadrupol] -14408.882382
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001130 eV
added-field ion interaction 11.618826 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59709E+00 rms(broyden)= 0.59707E+00
rms(prec ) = 0.75887E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9808
5.6643 4.8178 2.0111 1.5493 1.5493 1.0163 1.0163 0.7493 0.7493 0.6781
0.6781 0.4373 0.4198 0.4198 0.4122 0.4122 0.1223 0.3086 0.2642 0.2642
0.2379 0.1964 0.1896 0.1896 0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.26997831
Ewald energy TEWEN = 352764.82303724
-Hartree energ DENC = -402870.88038886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.28778965
PAW double counting = 62133.17044942 -60510.62780612
entropy T*S EENTRO = -0.01123058
eigenvalues EBANDS = -2356.05022571
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.06776334 eV
energy without entropy = -409.05653276 energy(sigma->0) = -409.06401981
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16197
total energy-change (2. order) : 0.1264373E+00 (-0.1677998E-01)
number of electron 674.0000009 magnetization 28.1610841
augmentation part 200.1971534 magnetization 17.4545171
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.325259 electrons x Angstroem
Tr[quadrupol] -14408.150370
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003095 eV
added-field ion interaction 15.349976 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90700E+00 rms(broyden)= 0.90698E+00
rms(prec ) = 0.12046E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8943
5.5702 2.7863 2.0842 1.5515 1.5515 0.7430 1.0015 1.0015 0.7496 0.7496
0.6652 0.6652 0.4718 0.4718 0.4094 0.4094 0.4077 0.1223 0.3057 0.2644
0.2644 0.2381 0.1897 0.1962 0.2150 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.99916270
Ewald energy TEWEN = 352764.82303724
-Hartree energ DENC = -402859.55396216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.23967321
PAW double counting = 62150.73884772 -60528.31247616
entropy T*S EENTRO = -0.00602592
eigenvalues EBANDS = -2371.82021595
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.94132602 eV
energy without entropy = -408.93530010 energy(sigma->0) = -408.93931738
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16851
total energy-change (2. order) :-0.2617991E+00 (-0.6129073E-01)
number of electron 674.0000009 magnetization 18.1653810
augmentation part 200.1397615 magnetization 9.7645827
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.041336 electrons x Angstroem
Tr[quadrupol] -14410.718749
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000050 eV
added-field ion interaction 1.704120 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73550E+00 rms(broyden)= 0.73548E+00
rms(prec ) = 0.96509E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9569
7.3541 2.1483 1.7790 1.7790 1.6144 1.6144 1.0898 1.0898 0.7480 0.7480
0.6433 0.6433 0.5672 0.5672 0.4044 0.4044 0.3805 0.1223 0.3322 0.2913
0.2685 0.2597 0.2380 0.1897 0.1971 0.1955 0.1665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.35635167
Ewald energy TEWEN = 352764.82303724
-Hartree energ DENC = -402897.29170584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.61014210
PAW double counting = 62059.48918696 -60436.50909230
entropy T*S EENTRO = -0.02084651
eigenvalues EBANDS = -2320.61083172
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.20312508 eV
energy without entropy = -409.18227857 energy(sigma->0) = -409.19617625
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17562
total energy-change (2. order) :-0.1851651E+01 (-0.1225689E+00)
number of electron 674.0000009 magnetization 13.1573874
augmentation part 200.0537575 magnetization 9.1278202
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.368325 electrons x Angstroem
Tr[quadrupol] -14415.389693
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003969 eV
added-field ion interaction -8.590884 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81155E+00 rms(broyden)= 0.81152E+00
rms(prec ) = 0.10521E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0250
9.2722 1.9091 1.9091 2.0754 1.7539 1.7539 1.1240 1.1240 0.7495 0.7495
0.6871 0.6871 0.5744 0.5744 0.4014 0.4014 0.3754 0.3754 0.1223 0.3036
0.2944 0.2634 0.2379 0.2413 0.1962 0.1897 0.1667 0.1863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.05742825
Ewald energy TEWEN = 352764.82303724
-Hartree energ DENC = -402957.11275330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.02343184
PAW double counting = 61925.24071296 -60301.64379185
entropy T*S EENTRO = -0.01641648
eigenvalues EBANDS = -2251.37705766
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.05477569 eV
energy without entropy = -411.03835921 energy(sigma->0) = -411.04930353
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16087
total energy-change (2. order) :-0.9827896E+00 (-0.2055071E-01)
number of electron 674.0000009 magnetization 10.5685515
augmentation part 199.8221871 magnetization 8.1637419
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.576300 electrons x Angstroem
Tr[quadrupol] -14417.135992
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009716 eV
added-field ion interaction -35.794633 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71697E+00 rms(broyden)= 0.71681E+00
rms(prec ) = 0.86946E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0192
9.9069 1.8981 1.8981 2.1239 1.8249 1.8249 1.0711 1.0711 0.7498 0.7498
0.6849 0.6849 0.5834 0.5834 0.3985 0.3985 0.3628 0.3628 0.1223 0.3211
0.2977 0.2633 0.2394 0.2373 0.1961 0.1897 0.1854 0.1686 0.1573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.84793216
Ewald energy TEWEN = 352764.82303724
-Hartree energ DENC = -402989.27975070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.92673493
PAW double counting = 61894.11365303 -60270.52009994
entropy T*S EENTRO = -0.01420175
eigenvalues EBANDS = -2191.88550359
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.03756531 eV
energy without entropy = -412.02336356 energy(sigma->0) = -412.03283139
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14393
total energy-change (2. order) :-0.9352064E+00 (-0.6406194E-02)
number of electron 674.0000009 magnetization 10.5542414
augmentation part 199.7286757 magnetization 8.7375883
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.686447 electrons x Angstroem
Tr[quadrupol] -14418.233600
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013785 eV
added-field ion interaction -28.299375 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64255E+00 rms(broyden)= 0.64242E+00
rms(prec ) = 0.72978E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0078
10.1971 1.8760 1.8760 2.1039 1.8226 1.8226 1.0985 1.0985 0.7502 0.7502
0.7067 0.7067 0.5694 0.5694 0.2030 0.3938 0.3938 0.3974 0.3974 0.1223
0.3467 0.3002 0.2579 0.2579 0.2384 0.2384 0.1962 0.1897 0.1665 0.1863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.33912148
Ewald energy TEWEN = 352764.82303724
-Hartree energ DENC = -402989.66133105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.90698556
PAW double counting = 61865.04800223 -60241.35396698
entropy T*S EENTRO = -0.00061514
eigenvalues EBANDS = -2199.02463839
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.97277173 eV
energy without entropy = -412.97215659 energy(sigma->0) = -412.97256669
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10868
total energy-change (2. order) :-0.3823895E+00 (-0.6855090E-03)
number of electron 674.0000009 magnetization 6.3603038
augmentation part 199.5825958 magnetization 4.3797933
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.668614 electrons x Angstroem
Tr[quadrupol] -14417.643625
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013078 eV
added-field ion interaction -45.518191 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76559E+00 rms(broyden)= 0.76547E+00
rms(prec ) = 0.86789E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0821
12.9565 1.8664 1.8664 1.9950 1.9051 1.9051 1.0730 1.0730 0.7511 0.7511
0.7035 0.7035 0.5997 0.5997 0.3536 0.3536 0.4015 0.4015 0.3941 0.3941
0.1223 0.3453 0.2988 0.2618 0.2390 0.2459 0.2459 0.1962 0.1897 0.1665
0.1855
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1308.12101272
Ewald energy TEWEN = 352764.82303724
-Hartree energ DENC = -402997.15962120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.57015780
PAW double counting = 61865.76256822 -60242.06860944
entropy T*S EENTRO = 0.00812069
eigenvalues EBANDS = -2174.36246057
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.35516123 eV
energy without entropy = -413.36328192 energy(sigma->0) = -413.35786812
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15625
total energy-change (2. order) :-0.4757089E+00 (-0.1415467E-01)
number of electron 674.0000009 magnetization 5.6349617
augmentation part 199.7021405 magnetization 4.2780493
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.683164 electrons x Angstroem
Tr[quadrupol] -14418.527537
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013654 eV
added-field ion interaction -52.623562 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71334E+00 rms(broyden)= 0.71333E+00
rms(prec ) = 0.88174E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0944
13.5326 1.9658 1.9658 1.9330 1.9330 1.9100 1.0599 1.0599 0.7418 0.7418
0.7127 0.7127 0.6411 0.6411 0.5977 0.5977 0.4014 0.4014 0.3569 0.3569
0.3646 0.1223 0.2920 0.2813 0.2606 0.2368 0.2368 0.2270 0.1665 0.1962
0.1897 0.1852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1301.01506569
Ewald energy TEWEN = 352764.82303724
-Hartree energ DENC = -402998.37503863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.24293045
PAW double counting = 61870.00572235 -60246.61751960
entropy T*S EENTRO = 0.01275479
eigenvalues EBANDS = -2165.88845576
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.83087016 eV
energy without entropy = -413.84362495 energy(sigma->0) = -413.83512175
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13339
total energy-change (2. order) : 0.9693237E-01 (-0.2433079E-02)
number of electron 674.0000009 magnetization 3.7531929
augmentation part 200.0204410 magnetization 3.0393674
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.668854 electrons x Angstroem
Tr[quadrupol] -14418.009197
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013088 eV
added-field ion interaction -55.512521 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51160E+00 rms(broyden)= 0.51079E+00
rms(prec ) = 0.65183E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1312
15.2054 2.0951 2.0951 1.9273 1.8228 1.8228 1.0138 1.0138 0.9064 0.9064
0.7443 0.7443 0.5572 0.5572 0.6082 0.6082 0.4129 0.4129 0.4053 0.4053
0.3889 0.1223 0.3112 0.3112 0.2672 0.2672 0.2376 0.1665 0.2144 0.2072
0.1961 0.1897 0.1856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1298.12667247
Ewald energy TEWEN = 352764.82303724
-Hartree energ DENC = -402984.54848126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.12114915
PAW double counting = 61885.74724325 -60262.64627831
entropy T*S EENTRO = 0.00480512
eigenvalues EBANDS = -2176.31271875
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.73393778 eV
energy without entropy = -413.73874290 energy(sigma->0) = -413.73553949
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14325
total energy-change (2. order) :-0.4566097E+00 (-0.4294567E-02)
number of electron 674.0000009 magnetization 2.2344777
augmentation part 200.0921851 magnetization 1.9048314
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.702089 electrons x Angstroem
Tr[quadrupol] -14417.568928
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014421 eV
added-field ion interaction -60.365625 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37418E+00 rms(broyden)= 0.37409E+00
rms(prec ) = 0.43619E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1986
17.7640 2.2960 2.2960 1.8879 1.7228 1.7228 1.1220 1.1220 0.7803 0.7803
0.7750 0.7750 0.7070 0.7070 0.5950 0.5950 0.4024 0.4024 0.4071 0.4071
0.4108 0.4108 0.1223 0.3292 0.2966 0.2621 0.2575 0.2376 0.2268 0.1665
0.1897 0.1963 0.1947 0.1843
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1293.27223581
Ewald energy TEWEN = 352764.82303724
-Hartree energ DENC = -402965.64771086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.47193234
PAW double counting = 61883.47428414 -60260.64438956
entropy T*S EENTRO = 0.00152070
eigenvalues EBANDS = -2189.89209065
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.19054753 eV
energy without entropy = -414.19206823 energy(sigma->0) = -414.19105443
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13873
total energy-change (2. order) :-0.3912995E+00 (-0.3533290E-02)
number of electron 674.0000009 magnetization 2.2099004
augmentation part 200.1133121 magnetization 2.1646007
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.754141 electrons x Angstroem
Tr[quadrupol] -14417.728022
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016638 eV
added-field ion interaction -60.340970 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30143E+00 rms(broyden)= 0.30141E+00
rms(prec ) = 0.32674E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2386
19.2538 2.3936 2.3936 1.7924 1.7924 1.7351 1.2979 1.2979 0.8531 0.8531
0.7491 0.7491 0.7699 0.7699 0.5747 0.5747 0.4506 0.4506 0.4115 0.4115
0.4049 0.4049 0.3622 0.1223 0.2920 0.2920 0.2570 0.2570 0.2378 0.2289
0.1962 0.1897 0.1665 0.1862 0.1786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1293.29467316
Ewald energy TEWEN = 352764.82303724
-Hartree energ DENC = -402954.32282145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.96848652
PAW double counting = 61895.05205512 -60272.49057220
entropy T*S EENTRO = 0.00194845
eigenvalues EBANDS = -2200.85928718
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.58184703 eV
energy without entropy = -414.58379548 energy(sigma->0) = -414.58249651
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13528
total energy-change (2. order) :-0.3343879E+00 (-0.2944886E-02)
number of electron 674.0000009 magnetization 2.4806442
augmentation part 200.1048240 magnetization 2.3752829
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.751457 electrons x Angstroem
Tr[quadrupol] -14417.441429
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016520 eV
added-field ion interaction -57.884110 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23347E+00 rms(broyden)= 0.23347E+00
rms(prec ) = 0.25308E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2411
19.8590 2.3756 2.3756 1.8193 1.8193 1.7244 1.3929 1.3929 0.9200 0.9200
0.7503 0.7503 0.7867 0.7867 0.6046 0.4734 0.4734 0.5235 0.4223 0.4223
0.4062 0.4062 0.3951 0.1223 0.3038 0.3038 0.2693 0.2586 0.2380 0.2344
0.2344 0.1962 0.1897 0.1665 0.1863 0.1759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1295.75165184
Ewald energy TEWEN = 352764.82303724
-Hartree energ DENC = -402943.07278197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.48222648
PAW double counting = 61931.29994063 -60309.07448158
entropy T*S EENTRO = 0.00156616
eigenvalues EBANDS = -2214.07802707
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.91623497 eV
energy without entropy = -414.91780113 energy(sigma->0) = -414.91675702
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12619
total energy-change (2. order) :-0.2257936E+00 (-0.1654294E-02)
number of electron 674.0000009 magnetization 2.3081582
augmentation part 200.0964720 magnetization 2.1044151
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.741605 electrons x Angstroem
Tr[quadrupol] -14417.186754
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016090 eV
added-field ion interaction -57.125245 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19245E+00 rms(broyden)= 0.19245E+00
rms(prec ) = 0.21380E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2450
20.5525 2.3225 2.3225 1.7790 1.7790 1.8111 1.4927 1.4927 0.9657 0.9657
0.7509 0.7509 0.8035 0.8035 0.5282 0.5282 0.6232 0.4215 0.4215 0.4615
0.4615 0.4092 0.4092 0.3535 0.1223 0.3100 0.3055 0.2599 0.2599 0.2374
0.2236 0.2236 0.1961 0.1897 0.1665 0.1866 0.1757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1296.51094658
Ewald energy TEWEN = 352764.82303724
-Hartree energ DENC = -402936.50982238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.12844911
PAW double counting = 61947.73918070 -60325.68334765
entropy T*S EENTRO = 0.00023375
eigenvalues EBANDS = -2221.10133920
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.14202854 eV
energy without entropy = -415.14226229 energy(sigma->0) = -415.14210646
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11208
total energy-change (2. order) :-0.1525948E+00 (-0.8675899E-03)
number of electron 674.0000009 magnetization 2.0392348
augmentation part 200.1009930 magnetization 1.8456794
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.751376 electrons x Angstroem
Tr[quadrupol] -14417.201805
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016516 eV
added-field ion interaction -55.636104 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17506E+00 rms(broyden)= 0.17506E+00
rms(prec ) = 0.19998E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2423
21.0333 2.3646 2.3646 1.7510 1.7510 1.9496 1.4871 1.4871 0.9745 0.9745
0.7486 0.7486 0.8281 0.8281 0.6004 0.6004 0.5961 0.4144 0.4144 0.4659
0.4659 0.4096 0.4096 0.4405 0.1223 0.3322 0.2960 0.2688 0.2535 0.2535
0.2380 0.2313 0.1665 0.1962 0.1898 0.1907 0.1877 0.1741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1297.99966106
Ewald energy TEWEN = 352764.82303724
-Hartree energ DENC = -402931.62043863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.86563542
PAW double counting = 61944.57455659 -60322.59310673
entropy T*S EENTRO = 0.00015001
eigenvalues EBANDS = -2227.29475160
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.29462333 eV
energy without entropy = -415.29477334 energy(sigma->0) = -415.29467333
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10795
total energy-change (2. order) :-0.1285137E+00 (-0.6654283E-03)
number of electron 674.0000009 magnetization 1.8353007
augmentation part 200.1101690 magnetization 1.6755042
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.751994 electrons x Angstroem
Tr[quadrupol] -14417.088711
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016543 eV
added-field ion interaction -55.681851 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15156E+00 rms(broyden)= 0.15156E+00
rms(prec ) = 0.17792E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2463
21.4734 2.5210 2.5210 2.0727 1.7527 1.7527 1.3996 1.3996 0.9655 0.9655
0.8936 0.8936 0.7440 0.7440 0.7199 0.7199 0.5582 0.5582 0.4568 0.4568
0.4222 0.4222 0.4080 0.4080 0.3590 0.1223 0.2973 0.2973 0.2614 0.2614
0.2379 0.2281 0.2281 0.1962 0.1897 0.1863 0.1665 0.1771 0.1687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1297.95388697
Ewald energy TEWEN = 352764.82303724
-Hartree energ DENC = -402925.45528494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.63355134
PAW double counting = 61939.66067285 -60317.74724622
entropy T*S EENTRO = -0.00053857
eigenvalues EBANDS = -2233.24184898
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.42313699 eV
energy without entropy = -415.42259842 energy(sigma->0) = -415.42295747
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10770
total energy-change (2. order) :-0.1471903E+00 (-0.6076867E-03)
number of electron 674.0000009 magnetization 1.9354652
augmentation part 200.1150815 magnetization 1.7971276
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.750372 electrons x Angstroem
Tr[quadrupol] -14417.015334
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016472 eV
added-field ion interaction -53.322917 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13020E+00 rms(broyden)= 0.13020E+00
rms(prec ) = 0.15603E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2456
21.6369 2.6477 2.6477 1.7538 1.7538 1.9816 1.4952 1.4952 0.9459 0.9459
0.9917 0.9917 0.7458 0.7458 0.7778 0.7778 0.6008 0.5352 0.4620 0.4620
0.4359 0.4359 0.4072 0.4072 0.4015 0.1223 0.3199 0.3024 0.3024 0.2603
0.2603 0.2376 0.2268 0.2268 0.1962 0.1897 0.1866 0.1763 0.1665 0.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1300.31289220
Ewald energy TEWEN = 352764.82303724
-Hartree energ DENC = -402918.09583604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.39246493
PAW double counting = 61937.62272599 -60315.77286603
entropy T*S EENTRO = -0.00072517
eigenvalues EBANDS = -2242.80265373
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.57032729 eV
energy without entropy = -415.56960213 energy(sigma->0) = -415.57008557
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11318
total energy-change (2. order) :-0.2518404E+00 (-0.6727722E-03)
number of electron 674.0000009 magnetization 1.8946775
augmentation part 200.1214174 magnetization 1.7146477
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.715082 electrons x Angstroem
Tr[quadrupol] -14416.663724
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014959 eV
added-field ion interaction -48.681629 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96068E-01 rms(broyden)= 0.96065E-01
rms(prec ) = 0.10425E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2583
21.8533 2.8414 2.8414 1.7595 1.7595 1.8935 1.8935 1.4679 1.1297 1.1297
0.9514 0.9514 0.7480 0.7480 0.8097 0.8097 0.6458 0.5065 0.5065 0.4939
0.4939 0.4261 0.4261 0.4085 0.4085 0.3711 0.1223 0.3184 0.2943 0.2875
0.2599 0.2599 0.2377 0.2265 0.2265 0.1962 0.1897 0.1865 0.1762 0.1665
0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1304.95569372
Ewald energy TEWEN = 352764.82303724
-Hartree energ DENC = -402904.36046975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.04084813
PAW double counting = 61942.85242465 -60321.10174074
entropy T*S EENTRO = -0.00037605
eigenvalues EBANDS = -2260.98221816
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.82216765 eV
energy without entropy = -415.82179160 energy(sigma->0) = -415.82204230
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12250
total energy-change (2. order) :-0.2500631E+00 (-0.8819294E-03)
number of electron 674.0000009 magnetization 1.6050699
augmentation part 200.1503040 magnetization 1.4013612
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.647312 electrons x Angstroem
Tr[quadrupol] -14415.957614
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012258 eV
added-field ion interaction -42.136596 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89323E-01 rms(broyden)= 0.89320E-01
rms(prec ) = 0.98772E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2665
22.0714 3.1097 3.1097 2.1135 2.1135 1.7714 1.7714 1.2743 1.1804 1.1804
0.9627 0.9627 0.7478 0.7478 0.8297 0.8297 0.6339 0.5063 0.5063 0.5246
0.5246 0.4274 0.4274 0.4083 0.4083 0.4131 0.1223 0.3522 0.2968 0.2968
0.2787 0.2594 0.2594 0.2376 0.2262 0.2262 0.1962 0.1897 0.1866 0.1762
0.1665 0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1311.50342759
Ewald energy TEWEN = 352764.82303724
-Hartree energ DENC = -402880.18164580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.67876170
PAW double counting = 61952.81084757 -60331.25398455
entropy T*S EENTRO = -0.00013766
eigenvalues EBANDS = -2291.40317020
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.07223079 eV
energy without entropy = -416.07209313 energy(sigma->0) = -416.07218491
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11980
total energy-change (2. order) :-0.2611034E-01 (-0.7305356E-03)
number of electron 674.0000009 magnetization 1.1383340
augmentation part 200.1813512 magnetization 0.9591717
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.587758 electrons x Angstroem
Tr[quadrupol] -14415.313746
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010106 eV
added-field ion interaction -34.752673 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84458E-01 rms(broyden)= 0.84456E-01
rms(prec ) = 0.10548E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2740
22.3394 3.4005 3.4005 2.1298 2.1298 1.7812 1.7812 1.2905 0.9731 0.9731
1.1067 1.1067 0.7475 0.7475 0.8543 0.8543 0.6925 0.6925 0.5739 0.5739
0.4951 0.4951 0.4279 0.4279 0.4080 0.4080 0.3864 0.1223 0.3237 0.2988
0.2988 0.2595 0.2595 0.2513 0.2376 0.2262 0.2262 0.1962 0.1897 0.1866
0.1762 0.1665 0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.88950229
Ewald energy TEWEN = 352764.82303724
-Hartree energ DENC = -402856.62648469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.57006153
PAW double counting = 61959.90548449 -60338.51780326
entropy T*S EENTRO = 0.00001662
eigenvalues EBANDS = -2322.09278867
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.09834113 eV
energy without entropy = -416.09835776 energy(sigma->0) = -416.09834667
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11848
total energy-change (2. order) :-0.3847363E-01 (-0.7321383E-03)
number of electron 674.0000009 magnetization 0.7585447
augmentation part 200.1971528 magnetization 0.6411868
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.547315 electrons x Angstroem
Tr[quadrupol] -14414.752242
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008763 eV
added-field ion interaction -27.462460 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60832E-01 rms(broyden)= 0.60831E-01
rms(prec ) = 0.75815E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2828
22.4926 3.7264 3.7264 2.0531 2.0531 1.7846 1.7846 1.5825 1.1156 1.1156
0.9735 0.9735 1.0901 0.7474 0.7474 0.7936 0.7936 0.6293 0.6293 0.4976
0.4976 0.5103 0.5103 0.4276 0.4276 0.4080 0.4080 0.3716 0.1223 0.3192
0.2969 0.2969 0.2597 0.2597 0.2474 0.2376 0.2261 0.2261 0.1962 0.1897
0.1866 0.1762 0.1665 0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.18105780
Ewald energy TEWEN = 352764.82303724
-Hartree energ DENC = -402836.89148812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.46450517
PAW double counting = 61958.68298039 -60337.34429115
entropy T*S EENTRO = -0.00046993
eigenvalues EBANDS = -2349.00277948
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.13681476 eV
energy without entropy = -416.13634483 energy(sigma->0) = -416.13665811
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12712
total energy-change (2. order) :-0.1725818E+00 (-0.1288575E-02)
number of electron 674.0000009 magnetization 0.0218500
augmentation part 200.2059142 magnetization -0.0510606
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.491872 electrons x Angstroem
Tr[quadrupol] -14413.855296
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007078 eV
added-field ion interaction -20.277838 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43320E-01 rms(broyden)= 0.43318E-01
rms(prec ) = 0.49123E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2964
23.1541 3.7942 2.4383 1.9956 1.9956 1.6474 1.6474 1.1994 0.9975 0.9975
0.9817 0.9817 0.7952 0.7591 0.7591 0.5600 0.5600 0.5732 0.4275 0.4275
0.3047 0.3047 0.4494 0.3940 0.3505 0.3092 0.2922 0.1632 0.1632 0.1656
0.1807 0.2387 0.2387 0.1898 0.1976 0.2116 0.2673 0.2604 0.2413 0.2413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.36736514
Ewald energy TEWEN = 352764.82303724
-Hartree energ DENC = -402811.82391002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.21055635
PAW double counting = 61959.24292273 -60337.92585866
entropy T*S EENTRO = -0.00105237
eigenvalues EBANDS = -2381.15309027
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.30939656 eV
energy without entropy = -416.30834419 energy(sigma->0) = -416.30904577
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11908
total energy-change (2. order) :-0.9438125E-01 (-0.7911827E-03)
number of electron 674.0000009 magnetization -0.0658821
augmentation part 200.2026365 magnetization 0.0146040
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.509618 electrons x Angstroem
Tr[quadrupol] -14413.751055
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007598 eV
added-field ion interaction -19.488961 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40545E-01 rms(broyden)= 0.40543E-01
rms(prec ) = 0.41712E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2936
23.2232 4.1447 2.5144 1.9474 1.9474 1.6536 1.6536 1.3790 0.9734 0.9734
0.9659 0.9659 0.9390 0.7851 0.7851 0.5966 0.5966 0.5902 0.4031 0.4031
0.4917 0.3073 0.3073 0.4382 0.3740 0.3327 0.2966 0.2966 0.1545 0.1671
0.1671 0.2387 0.2387 0.1807 0.1898 0.1974 0.2133 0.2681 0.2566 0.2405
0.2405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.15572242
Ewald energy TEWEN = 352764.82303724
-Hartree energ DENC = -402808.32350752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.12394577
PAW double counting = 61949.81789705 -60328.38910120
entropy T*S EENTRO = -0.00052916
eigenvalues EBANDS = -2385.56187572
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.40377781 eV
energy without entropy = -416.40324866 energy(sigma->0) = -416.40360143
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11068
total energy-change (2. order) :-0.4172405E-01 (-0.3084372E-03)
number of electron 674.0000009 magnetization 0.0055706
augmentation part 200.2011073 magnetization 0.1010595
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.489784 electrons x Angstroem
Tr[quadrupol] -14413.331212
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007018 eV
added-field ion interaction -17.269124 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35938E-01 rms(broyden)= 0.35938E-01
rms(prec ) = 0.36731E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2967
23.2656 4.3743 2.7334 1.6567 1.6567 1.9116 1.9116 1.6390 0.9934 0.9934
1.1097 0.9575 0.9575 0.7795 0.7795 0.6244 0.6244 0.5995 0.5995 0.4125
0.4125 0.3041 0.3041 0.4439 0.3900 0.3669 0.3203 0.1549 0.2933 0.2933
0.1669 0.1669 0.2381 0.2381 0.1808 0.1898 0.1974 0.2130 0.2692 0.2559
0.2415 0.2399
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.37613959
Ewald energy TEWEN = 352764.82303724
-Hartree energ DENC = -402799.09257822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.07298624
PAW double counting = 61951.83332440 -60330.38478565
entropy T*S EENTRO = -0.00036781
eigenvalues EBANDS = -2397.02389098
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.44550187 eV
energy without entropy = -416.44513405 energy(sigma->0) = -416.44537926
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11782
total energy-change (2. order) :-0.5322669E-01 (-0.4869298E-03)
number of electron 674.0000009 magnetization -0.0123698
augmentation part 200.1988708 magnetization 0.0636474
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.461497 electrons x Angstroem
Tr[quadrupol] -14412.976772
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006231 eV
added-field ion interaction -10.764052 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30940E-01 rms(broyden)= 0.30939E-01
rms(prec ) = 0.33553E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3070
23.4363 4.9521 2.8769 1.6466 1.6466 1.9327 1.9327 1.8627 1.0036 1.0036
0.9675 0.9675 0.8869 0.8869 0.7880 0.7880 0.6949 0.5743 0.5743 0.5423
0.4144 0.4144 0.3042 0.3042 0.4417 0.3813 0.3567 0.3144 0.1535 0.2928
0.1671 0.1671 0.1807 0.2394 0.2394 0.1898 0.1974 0.2125 0.2692 0.2588
0.2588 0.2401 0.2401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.88199851
Ewald energy TEWEN = 352764.82303724
-Hartree energ DENC = -402788.97085350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.02794920
PAW double counting = 61956.38039628 -60334.91473991
entropy T*S EENTRO = -0.00029256
eigenvalues EBANDS = -2413.67685714
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.49872856 eV
energy without entropy = -416.49843600 energy(sigma->0) = -416.49863104
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11664
total energy-change (2. order) :-0.4543660E-01 (-0.3074686E-03)
number of electron 674.0000009 magnetization -0.2092802
augmentation part 200.1994533 magnetization -0.1442504
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.440632 electrons x Angstroem
Tr[quadrupol] -14412.427322
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005680 eV
added-field ion interaction -11.592073 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30683E-01 rms(broyden)= 0.30682E-01
rms(prec ) = 0.38281E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3265
23.7835 5.8528 2.8936 1.6444 1.6444 1.9601 1.9601 1.9503 0.9782 0.9782
1.1035 1.1035 0.9692 0.9692 0.7549 0.7549 0.6849 0.6046 0.6046 0.5717
0.4095 0.4095 0.4450 0.3011 0.3011 0.3836 0.3836 0.3388 0.3050 0.1654
0.1654 0.1651 0.2921 0.2491 0.2491 0.1807 0.1897 0.1972 0.2159 0.2623
0.2623 0.2466 0.2408 0.2408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.05452815
Ewald energy TEWEN = 352764.82303724
-Hartree energ DENC = -402780.98116584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.97799918
PAW double counting = 61959.16405302 -60337.70623229
entropy T*S EENTRO = -0.00040214
eigenvalues EBANDS = -2420.82661580
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.54416516 eV
energy without entropy = -416.54376302 energy(sigma->0) = -416.54403111
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11642
total energy-change (2. order) :-0.3969503E-01 (-0.2346083E-03)
number of electron 674.0000009 magnetization -0.3984099
augmentation part 200.2026882 magnetization -0.3162473
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.429670 electrons x Angstroem
Tr[quadrupol] -14412.009404
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005401 eV
added-field ion interaction -11.303666 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27694E-01 rms(broyden)= 0.27694E-01
rms(prec ) = 0.34758E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1992
18.1246 5.3789 2.5488 1.9123 1.7116 1.7116 1.3265 1.3265 0.8742 0.8742
1.0204 1.0204 0.8934 0.8934 0.7097 0.7097 0.5905 0.4678 0.4678 0.4671
0.2474 0.2474 0.3722 0.3482 0.3196 0.3196 0.1735 0.1735 0.1660 0.1748
0.2038 0.2038 0.2018 0.2930 0.2774 0.2375 0.2375 0.2368 0.2534 0.2534
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.34321431
Ewald energy TEWEN = 352764.82303724
-Hartree energ DENC = -402773.15803490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91824685
PAW double counting = 61959.80700921 -60338.36742392
entropy T*S EENTRO = -0.00055905
eigenvalues EBANDS = -2428.89998325
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.58386019 eV
energy without entropy = -416.58330114 energy(sigma->0) = -416.58367384
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10890
total energy-change (2. order) :-0.2388958E-01 (-0.9655741E-04)
number of electron 674.0000009 magnetization -0.3313556
augmentation part 200.2032692 magnetization -0.2223370
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.441646 electrons x Angstroem
Tr[quadrupol] -14411.919775
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005706 eV
added-field ion interaction -11.618733 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26878E-01 rms(broyden)= 0.26876E-01
rms(prec ) = 0.28278E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2185
18.7336 6.0210 2.5587 1.9930 1.6399 1.6399 1.4219 1.4219 1.2836 0.8515
0.8515 0.9012 0.9012 0.8862 0.7041 0.7041 0.6728 0.4605 0.4605 0.4908
0.2581 0.2581 0.4027 0.3807 0.3596 0.3101 0.3101 0.1746 0.1746 0.1660
0.1739 0.2034 0.2034 0.2022 0.2855 0.2764 0.2482 0.2482 0.2475 0.2475
0.2313
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.02784209
Ewald energy TEWEN = 352764.82303724
-Hartree energ DENC = -402771.17369365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.88435395
PAW double counting = 61958.80383367 -60337.36589694
entropy T*S EENTRO = -0.00055028
eigenvalues EBANDS = -2430.55730917
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.60774978 eV
energy without entropy = -416.60719950 energy(sigma->0) = -416.60756635
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11007
total energy-change (2. order) :-0.4568980E-01 (-0.7671097E-04)
number of electron 674.0000009 magnetization -0.1188815
augmentation part 200.2028068 magnetization -0.0307075
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.437155 electrons x Angstroem
Tr[quadrupol] -14411.688252
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005591 eV
added-field ion interaction -11.500580 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20699E-01 rms(broyden)= 0.20698E-01
rms(prec ) = 0.22019E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2363
18.6436 7.0486 2.6469 1.9663 1.5580 1.5580 1.5408 1.5408 1.4587 0.8588
0.8588 0.9084 0.9084 0.8636 0.8636 0.7063 0.7063 0.5536 0.4911 0.4911
0.4477 0.2479 0.2479 0.4005 0.3499 0.3499 0.1810 0.1810 0.1659 0.1709
0.3094 0.3094 0.2031 0.2031 0.2023 0.2770 0.2770 0.2530 0.2530 0.2314
0.2454 0.2454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.14611066
Ewald energy TEWEN = 352764.82303724
-Hartree energ DENC = -402767.58191877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.83978920
PAW double counting = 61960.82763120 -60339.39468792
entropy T*S EENTRO = -0.00060687
eigenvalues EBANDS = -2434.26342763
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.65343958 eV
energy without entropy = -416.65283271 energy(sigma->0) = -416.65323729
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11424
total energy-change (2. order) :-0.5172934E-01 (-0.8347098E-04)
number of electron 674.0000009 magnetization -0.0039630
augmentation part 200.2004555 magnetization 0.0311294
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.433872 electrons x Angstroem
Tr[quadrupol] -14410.494884
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005507 eV
added-field ion interaction -30.831795 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12335E-01 rms(broyden)= 0.12335E-01
rms(prec ) = 0.12832E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2363
18.3031 7.5763 2.7746 2.1550 1.6087 1.6087 1.5293 1.5293 1.2116 1.2116
0.8620 0.8620 1.0014 0.8028 0.8028 0.7503 0.7503 0.6244 0.4877 0.4877
0.5407 0.4507 0.2349 0.2349 0.3778 0.3552 0.3243 0.3243 0.3054 0.1659
0.1716 0.1884 0.1884 0.2012 0.2012 0.2024 0.2819 0.2716 0.2391 0.2391
0.2311 0.2460 0.2460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.81497960
Ewald energy TEWEN = 352764.82303724
-Hartree energ DENC = -402765.49040373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.79443952
PAW double counting = 61962.94777850 -60341.51707103
entropy T*S EENTRO = -0.00074748
eigenvalues EBANDS = -2417.02781485
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.70516892 eV
energy without entropy = -416.70442144 energy(sigma->0) = -416.70491976
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10573
total energy-change (2. order) :-0.1717344E-01 (-0.2373040E-04)
number of electron 674.0000009 magnetization 0.0112611
augmentation part 200.1992632 magnetization 0.0193520
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.438059 electrons x Angstroem
Tr[quadrupol] -14409.996875
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005614 eV
added-field ion interaction -40.278370 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94636E-02 rms(broyden)= 0.94634E-02
rms(prec ) = 0.10027E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2519
18.7370 7.8089 2.9450 2.2115 1.6085 1.6085 1.5296 1.5296 1.4650 1.4650
0.8833 0.8833 0.8420 0.8420 0.9063 0.7312 0.7312 0.7024 0.5962 0.4935
0.4935 0.4776 0.3998 0.2144 0.2144 0.3593 0.3593 0.3206 0.3206 0.2165
0.2165 0.3041 0.1660 0.1730 0.1912 0.1912 0.2019 0.2818 0.2683 0.2362
0.2362 0.2466 0.2466 0.2298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1313.36829737
Ewald energy TEWEN = 352764.82303724
-Hartree energ DENC = -402765.76107837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.78508194
PAW double counting = 61962.96325858 -60341.52700751
entropy T*S EENTRO = -0.00076313
eigenvalues EBANDS = -2407.32380180
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.72234236 eV
energy without entropy = -416.72157922 energy(sigma->0) = -416.72208798
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9749
total energy-change (2. order) :-0.1015230E-01 (-0.1059100E-04)
number of electron 674.0000009 magnetization 0.0213440
augmentation part 200.1996300 magnetization 0.0239261
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.441757 electrons x Angstroem
Tr[quadrupol] -14409.795758
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005709 eV
added-field ion interaction -44.572412 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74070E-02 rms(broyden)= 0.74068E-02
rms(prec ) = 0.79918E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0472
10.5913 6.4508 2.9716 1.4998 1.4998 1.6276 1.6276 1.4677 1.4677 0.8461
0.8461 0.8459 0.8459 0.7449 0.7449 0.7116 0.5530 0.4530 0.4530 0.2784
0.2784 0.4723 0.3739 0.3506 0.3506 0.1656 0.1759 0.1759 0.1751 0.2004
0.2004 0.3013 0.3013 0.3075 0.2799 0.2799 0.2592 0.2285 0.2450 0.2403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1309.07416029
Ewald energy TEWEN = 352764.82303724
-Hartree energ DENC = -402766.19566869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.77948533
PAW double counting = 61961.64765194 -60340.20545376
entropy T*S EENTRO = -0.00076520
eigenvalues EBANDS = -2402.60557511
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.73249466 eV
energy without entropy = -416.73172946 energy(sigma->0) = -416.73223959
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8940
total energy-change (2. order) :-0.7317715E-02 (-0.7450624E-05)
number of electron 674.0000009 magnetization 0.0174636
augmentation part 200.2004119 magnetization 0.0159176
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 -0.443560 electrons x Angstroem
Tr[quadrupol] -14409.662264
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005756 eV
added-field ion interaction -47.401178 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63055E-02 rms(broyden)= 0.63053E-02
rms(prec ) = 0.71481E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0583
11.0761 6.6065 3.0388 2.0305 1.4976 1.4976 1.4812 1.4812 1.4435 0.8472
0.8472 0.8544 0.8544 0.8037 0.8037 0.7087 0.5853 0.4486 0.4486 0.2871
0.2871 0.4499 0.4499 0.3691 0.3691 0.1716 0.1716 0.1656 0.1768 0.2008
0.2008 0.3142 0.3142 0.3075 0.2747 0.2747 0.2758 0.2281 0.2404 0.2453
0.2608
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1306.24534820
Ewald energy TEWEN = 352764.82303724
-Hartree energ DENC = -402766.30603395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.77410923
PAW double counting = 61961.17574753 -60339.73594343
entropy T*S EENTRO = -0.00069935
eigenvalues EBANDS = -2399.66601116
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.73981238 eV
energy without entropy = -416.73911302 energy(sigma->0) = -416.73957926
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8624
total energy-change (2. order) :-0.4906901E-02 (-0.6490341E-05)
number of electron 674.0000009 magnetization 0.0140991
augmentation part 200.2013184 magnetization 0.0118305
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 -0.443781 electrons x Angstroem
Tr[quadrupol] -14409.636323
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005762 eV
added-field ion interaction -47.424854 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48639E-02 rms(broyden)= 0.48637E-02
rms(prec ) = 0.58008E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0691
11.5793 6.6039 3.1584 2.2118 1.5238 1.5238 1.4845 1.4845 1.3586 0.8220
0.8220 0.8940 0.8940 0.8986 0.8986 0.7015 0.5923 0.5762 0.4728 0.4728
0.2889 0.2889 0.4755 0.3758 0.3637 0.1713 0.1713 0.1655 0.3402 0.1769
0.2009 0.2009 0.3118 0.3118 0.2761 0.2761 0.2925 0.2751 0.2266 0.2564
0.2387 0.2448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1306.22166617
Ewald energy TEWEN = 352764.82303724
-Hartree energ DENC = -402765.85416125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.77021560
PAW double counting = 61961.22085051 -60339.78519647
entropy T*S EENTRO = -0.00071849
eigenvalues EBANDS = -2400.09104591
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.74471928 eV
energy without entropy = -416.74400079 energy(sigma->0) = -416.74447978
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8008
total energy-change (2. order) :-0.2277212E-02 (-0.4067235E-05)
number of electron 674.0000009 magnetization -0.0083354
augmentation part 200.2019495 magnetization -0.0105889
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 -0.444681 electrons x Angstroem
Tr[quadrupol] -14409.624122
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005785 eV
added-field ion interaction -47.520951 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38418E-02 rms(broyden)= 0.38416E-02
rms(prec ) = 0.46530E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0924
12.1248 6.7152 3.3091 2.5548 1.5074 1.5074 1.4897 1.4897 1.3892 1.3892
0.8350 0.8350 0.8649 0.8649 0.8005 0.8005 0.6968 0.5910 0.4671 0.4671
0.2912 0.2912 0.4590 0.4590 0.3645 0.3612 0.1677 0.1677 0.1652 0.1767
0.2000 0.2000 0.3130 0.3130 0.2774 0.2774 0.2999 0.2267 0.2267 0.2439
0.2505 0.2709 0.2727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1306.12554559
Ewald energy TEWEN = 352764.82303724
-Hartree energ DENC = -402765.74229608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.76950177
PAW double counting = 61961.13491296 -60339.70073656
entropy T*S EENTRO = -0.00072029
eigenvalues EBANDS = -2400.10687442
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.74699649 eV
energy without entropy = -416.74627620 energy(sigma->0) = -416.74675639
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7902
total energy-change (2. order) :-0.1486819E-02 (-0.4306794E-05)
number of electron 674.0000009 magnetization -0.0126730
augmentation part 200.2023769 magnetization -0.0105594
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 -0.445686 electrons x Angstroem
Tr[quadrupol] -14409.612537
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005811 eV
added-field ion interaction -47.628336 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23718E-02 rms(broyden)= 0.23715E-02
rms(prec ) = 0.28201E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1115
12.2007 6.9871 3.6278 2.6526 1.5694 1.5694 1.5861 1.5861 1.4706 1.4706
0.8262 0.8262 0.8876 0.8876 0.8457 0.8457 0.7199 0.6502 0.5268 0.3220
0.3220 0.4348 0.4348 0.4547 0.4547 0.1368 0.3693 0.3642 0.1665 0.1722
0.1764 0.1948 0.2079 0.2079 0.3146 0.3146 0.3068 0.2302 0.2423 0.2490
0.2630 0.2630 0.2831 0.2831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1306.01813476
Ewald energy TEWEN = 352764.82303724
-Hartree energ DENC = -402765.56913265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.76985389
PAW double counting = 61961.15480222 -60339.72087219
entropy T*S EENTRO = -0.00072141
eigenvalues EBANDS = -2400.17421848
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.74848331 eV
energy without entropy = -416.74776189 energy(sigma->0) = -416.74824284
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7083
total energy-change (2. order) :-0.6312655E-03 (-0.1857034E-05)
number of electron 674.0000009 magnetization -0.0096877
augmentation part 200.2027341 magnetization -0.0067248
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 -0.446041 electrons x Angstroem
Tr[quadrupol] -14409.676612
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005820 eV
added-field ion interaction -46.335555 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19340E-02 rms(broyden)= 0.19336E-02
rms(prec ) = 0.23652E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1233
12.0525 6.8610 3.0387 1.9561 1.9561 1.4433 1.4433 1.4590 1.1688 1.1688
1.0222 1.0222 0.7166 0.7166 0.7738 0.6627 0.5791 0.5791 0.0764 0.4514
0.4514 0.4626 0.4241 0.3030 0.3030 0.3639 0.3639 0.1662 0.1797 0.1864
0.3215 0.2150 0.2150 0.2939 0.2288 0.2804 0.2702 0.2589 0.2476 0.2476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1307.31090659
Ewald energy TEWEN = 352764.82303724
-Hartree energ DENC = -402765.54323019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.77094859
PAW double counting = 61961.05629904 -60339.62135636
entropy T*S EENTRO = -0.00071848
eigenvalues EBANDS = -2401.49563433
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.74911457 eV
energy without entropy = -416.74839610 energy(sigma->0) = -416.74887508
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6753
total energy-change (2. order) :-0.2711835E-03 (-0.1160732E-05)
number of electron 674.0000009 magnetization -0.0072295
augmentation part 200.2031986 magnetization -0.0051087
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.446147 electrons x Angstroem
Tr[quadrupol] -14409.740034
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005823 eV
added-field ion interaction -45.015385 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17014E-02 rms(broyden)= 0.17010E-02
rms(prec ) = 0.21729E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1233
12.0511 6.9186 3.0811 2.1280 2.1280 1.4117 1.4117 1.4763 1.3435 1.3435
0.9829 0.9829 0.7166 0.7166 0.7815 0.6628 0.5658 0.5658 0.5696 0.0812
0.5019 0.4347 0.4347 0.3031 0.3031 0.3673 0.3673 0.1662 0.1799 0.1857
0.3223 0.3187 0.2145 0.2145 0.2899 0.2281 0.2791 0.2705 0.2590 0.2477
0.2477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1308.63107386
Ewald energy TEWEN = 352764.82303724
-Hartree energ DENC = -402765.48954186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.77215335
PAW double counting = 61960.96292499 -60339.52791682
entropy T*S EENTRO = -0.00070421
eigenvalues EBANDS = -2402.87104561
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.74938576 eV
energy without entropy = -416.74868154 energy(sigma->0) = -416.74915102
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5602
total energy-change (2. order) :-0.7112720E-04 (-0.2752638E-06)
number of electron 674.0000009 magnetization -0.0052039
augmentation part 200.2031310 magnetization -0.0034880
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.446166 electrons x Angstroem
Tr[quadrupol] -14409.734020
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005824 eV
added-field ion interaction -45.017264 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11185E-02 rms(broyden)= 0.11180E-02
rms(prec ) = 0.12604E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1224
12.0611 6.9587 3.1110 2.3582 2.3582 1.3949 1.3949 1.4382 1.4382 1.3818
0.9914 0.9914 0.7327 0.7327 0.7804 0.6848 0.6576 0.5700 0.5700 0.5076
0.4449 0.4449 0.0858 0.3107 0.3107 0.3646 0.3757 0.1665 0.1826 0.1826
0.1887 0.3400 0.3211 0.2139 0.3019 0.2286 0.2790 0.2803 0.2693 0.2404
0.2440 0.2499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1308.62919352
Ewald energy TEWEN = 352764.82303724
-Hartree energ DENC = -402765.36999699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.77182925
PAW double counting = 61960.95818646 -60339.52239912
entropy T*S EENTRO = -0.00070867
eigenvalues EBANDS = -2402.98923189
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.74945688 eV
energy without entropy = -416.74874822 energy(sigma->0) = -416.74922066
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5002
total energy-change (2. order) :-0.8247430E-04 (-0.2395968E-06)
number of electron 674.0000009 magnetization 0.0081340
augmentation part 200.2032306 magnetization 0.0092595
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.446437 electrons x Angstroem
Tr[quadrupol] -14409.733160
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005831 eV
added-field ion interaction -45.044625 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97473E-03 rms(broyden)= 0.97418E-03
rms(prec ) = 0.11500E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1270
12.0448 7.1009 3.2843 2.4885 2.4885 1.5080 1.5080 1.4428 1.4428 1.3454
0.9948 0.9948 0.7434 0.7434 0.8107 0.8107 0.6605 0.5717 0.5717 0.5092
0.5092 0.0872 0.4264 0.4264 0.3175 0.3175 0.3731 0.3668 0.3214 0.1663
0.1840 0.1840 0.1934 0.1934 0.2123 0.3036 0.2920 0.2805 0.2692 0.2299
0.2527 0.2445 0.2445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1308.60182601
Ewald energy TEWEN = 352764.82303724
-Hartree energ DENC = -402765.37269684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.77228446
PAW double counting = 61960.91751910 -60339.48163439
entropy T*S EENTRO = -0.00070728
eigenvalues EBANDS = -2402.95980097
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.74953936 eV
energy without entropy = -416.74883208 energy(sigma->0) = -416.74930360
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6628
total energy-change (2. order) :-0.4630862E-04 (-0.6160366E-06)
number of electron 674.0000009 magnetization 0.0067768
augmentation part 200.2032330 magnetization 0.0047809
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.445621 electrons x Angstroem
Tr[quadrupol] -14410.678525
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005809 eV
added-field ion interaction -26.348500 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82356E-03 rms(broyden)= 0.82285E-03
rms(prec ) = 0.10052E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1305
12.0525 7.0958 3.5868 2.8525 2.2341 1.4740 1.4740 1.4434 1.4434 1.3517
1.2089 0.9911 0.9911 0.7293 0.7293 0.8211 0.6697 0.6595 0.6018 0.6018
0.0866 0.4240 0.4240 0.4293 0.4293 0.3723 0.3673 0.3198 0.3198 0.3215
0.1666 0.1738 0.1812 0.1846 0.3072 0.2023 0.2132 0.2872 0.2810 0.2702
0.2279 0.2526 0.2447 0.2447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.29797201
Ewald energy TEWEN = 352764.82303724
-Hartree energ DENC = -402765.40021492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.77351538
PAW double counting = 61961.03100716 -60339.59560844
entropy T*S EENTRO = -0.00071215
eigenvalues EBANDS = -2421.62921526
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.74958567 eV
energy without entropy = -416.74887352 energy(sigma->0) = -416.74934828
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4176
total energy-change (2. order) :-0.6977922E-04 (-0.1491276E-06)
number of electron 674.0000009 magnetization -0.0012890
augmentation part 200.2033027 magnetization -0.0030718
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.445878 electrons x Angstroem
Tr[quadrupol] -14411.152523
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005816 eV
added-field ion interaction -17.051369 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48778E-03 rms(broyden)= 0.48669E-03
rms(prec ) = 0.53750E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0268
9.3094 5.6959 3.4031 2.2923 1.5506 1.5506 1.6475 1.2469 1.2092 1.2092
0.7396 0.7396 0.7593 0.7593 0.7784 0.6877 0.6362 0.5391 0.5391 0.0637
0.4618 0.4618 0.4133 0.3767 0.3574 0.1658 0.1725 0.1787 0.1898 0.3309
0.2220 0.2220 0.3032 0.2919 0.2572 0.2572 0.2483 0.2556 0.2744 0.2755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.59509606
Ewald energy TEWEN = 352764.82303724
-Hartree energ DENC = -402765.40592063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.77379209
PAW double counting = 61961.01075872 -60339.57546499
entropy T*S EENTRO = -0.00071290
eigenvalues EBANDS = -2430.92087434
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.74965545 eV
energy without entropy = -416.74894254 energy(sigma->0) = -416.74941781
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4358
total energy-change (2. order) :-0.1300732E-04 (-0.1009434E-06)
number of electron 674.0000009 magnetization 0.0014039
augmentation part 200.2033519 magnetization 0.0014350
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.446173 electrons x Angstroem
Tr[quadrupol] -14411.358059
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005824 eV
added-field ion interaction -13.069054 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39980E-03 rms(broyden)= 0.39851E-03
rms(prec ) = 0.51332E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0236
9.3440 5.7369 3.4279 2.2852 1.6207 1.6207 1.4852 1.4852 1.2404 1.2404
0.7825 0.7825 0.7649 0.7649 0.8304 0.6934 0.6213 0.5968 0.0646 0.4549
0.4549 0.4567 0.4567 0.4086 0.3593 0.1658 0.1775 0.1775 0.1928 0.3222
0.3222 0.2939 0.2939 0.2200 0.2262 0.2928 0.2477 0.2545 0.2580 0.2673
0.2770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.57740328
Ewald energy TEWEN = 352764.82303724
-Hartree energ DENC = -402765.41770008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.77351707
PAW double counting = 61960.91238590 -60339.47688592
entropy T*S EENTRO = -0.00071143
eigenvalues EBANDS = -2434.89134783
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.74966845 eV
energy without entropy = -416.74895702 energy(sigma->0) = -416.74943131
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2781
total energy-change (2. order) :-0.2512307E-04 (-0.1748420E-07)
number of electron 674.0000009 magnetization 0.0017672
augmentation part 200.2033348 magnetization 0.0011204
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.446376 electrons x Angstroem
Tr[quadrupol] -14411.426188
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005829 eV
added-field ion interaction -11.743183 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44253E-03 rms(broyden)= 0.44137E-03
rms(prec ) = 0.61069E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0247
9.3445 5.8227 3.4717 2.2667 1.7231 1.7231 1.5177 1.5177 1.3008 1.3008
0.7889 0.7889 0.8122 0.7389 0.7389 0.5682 0.5682 0.6502 0.6291 0.6291
0.0667 0.4537 0.4537 0.4121 0.4121 0.3606 0.1657 0.1757 0.1773 0.1931
0.2138 0.3304 0.3250 0.3138 0.2279 0.2867 0.2789 0.2755 0.2454 0.2556
0.2556 0.2546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.90326916
Ewald energy TEWEN = 352764.82303724
-Hartree energ DENC = -402765.43606635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.77376526
PAW double counting = 61960.94598772 -60339.51071505
entropy T*S EENTRO = -0.00071280
eigenvalues EBANDS = -2436.19889206
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.74969358 eV
energy without entropy = -416.74898078 energy(sigma->0) = -416.74945598
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3298
total energy-change (2. order) :-0.2525030E-04 (-0.4396514E-07)
number of electron 674.0000009 magnetization 0.0010786
augmentation part 200.2033574 magnetization 0.0003431
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.446556 electrons x Angstroem
Tr[quadrupol] -14411.495623
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005834 eV
added-field ion interaction -10.415559 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32255E-03 rms(broyden)= 0.32095E-03
rms(prec ) = 0.42366E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0300
9.3761 6.2309 3.5058 2.3170 1.7130 1.7130 1.5412 1.5412 1.3729 1.3729
0.8503 0.8503 0.7644 0.7644 0.7733 0.5630 0.5630 0.6290 0.6290 0.6246
0.0647 0.4880 0.4637 0.4637 0.4382 0.1657 0.1757 0.1777 0.1931 0.3649
0.2129 0.3447 0.3159 0.3159 0.3199 0.2270 0.2967 0.2427 0.2520 0.2520
0.2640 0.2760 0.2790
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.23088851
Ewald energy TEWEN = 352764.82303724
-Hartree energ DENC = -402765.45797402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.77396041
PAW double counting = 61960.94678959 -60339.51172270
entropy T*S EENTRO = -0.00071189
eigenvalues EBANDS = -2437.50461927
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.74971883 eV
energy without entropy = -416.74900693 energy(sigma->0) = -416.74948153
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3337
total energy-change (2. order) :-0.2068074E-04 (-0.5067349E-07)
number of electron 674.0000009 magnetization 0.0011298
augmentation part 200.2034064 magnetization 0.0006048
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.446680 electrons x Angstroem
Tr[quadrupol] -14411.497475
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005837 eV
added-field ion interaction -10.418448 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19779E-03 rms(broyden)= 0.19517E-03
rms(prec ) = 0.23063E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0593
9.3711 6.8258 3.9872 2.5685 1.8163 1.7496 1.7496 1.4414 1.4414 1.2714
0.9416 0.9416 0.6205 0.6205 0.7468 0.7468 0.7535 0.7299 0.6245 0.6245
0.5822 0.0602 0.4482 0.4482 0.4416 0.4084 0.1657 0.1756 0.1776 0.1929
0.3634 0.2107 0.3271 0.3271 0.3180 0.2270 0.3110 0.2892 0.2443 0.2529
0.2529 0.2606 0.2808 0.2723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.22799678
Ewald energy TEWEN = 352764.82303724
-Hartree energ DENC = -402765.47494102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.77417282
PAW double counting = 61960.93320883 -60339.49829655
entropy T*S EENTRO = -0.00071072
eigenvalues EBANDS = -2437.48484021
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.74973951 eV
energy without entropy = -416.74902879 energy(sigma->0) = -416.74950260
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 75) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4105
total energy-change (2. order) :-0.2119748E-04 (-0.1047378E-06)
number of electron 674.0000009 magnetization -0.0005466
augmentation part 200.2034829 magnetization -0.0009835
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.446810 electrons x Angstroem
Tr[quadrupol] -14411.431350
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005840 eV
added-field ion interaction -11.754604 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14130E-03 rms(broyden)= 0.13760E-03
rms(prec ) = 0.15624E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9571
7.8690 4.4287 2.7540 2.1317 1.8858 1.6293 1.6293 1.1209 1.1209 1.0513
1.0513 1.0325 0.8351 0.7512 0.0549 0.6158 0.6158 0.6378 0.5635 0.5635
0.5146 0.5009 0.4382 0.3942 0.1586 0.1667 0.1764 0.3550 0.2076 0.2216
0.3283 0.3283 0.2441 0.2441 0.2928 0.2928 0.2773 0.2773 0.2729 0.2512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.89183666
Ewald energy TEWEN = 352764.82303724
-Hartree energ DENC = -402765.48365970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.77451747
PAW double counting = 61960.91389164 -60339.47906437
entropy T*S EENTRO = -0.00070899
eigenvalues EBANDS = -2436.14024397
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.74976070 eV
energy without entropy = -416.74905172 energy(sigma->0) = -416.74952437
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 76) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3244
total energy-change (2. order) :-0.8485658E-06 (-0.4154436E-07)
number of electron 674.0000009 magnetization -0.0005466
augmentation part 200.2034829 magnetization -0.0009835
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.446858 electrons x Angstroem
Tr[quadrupol] -14411.363804
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005842 eV
added-field ion interaction -13.089095 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.55734479
Ewald energy TEWEN = 352764.82303724
-Hartree energ DENC = -402765.46761174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.77457850
PAW double counting = 61960.89430003 -60339.45952917
entropy T*S EENTRO = -0.00070876
eigenvalues EBANDS = -2434.82180576
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.74976155 eV
energy without entropy = -416.74905279 energy(sigma->0) = -416.74952530
--------------------------------------------------------------------------------------------------------
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 -73.6861 2 -73.6758 3 -73.6806 4 -73.6810 5 -73.6902
6 -73.6869 7 -73.6863 8 -73.6911 9 -73.6865 10 -73.6756
11 -73.6833 12 -73.6703 13 -73.6833 14 -73.6716 15 -73.6926
16 -73.6846 17 -74.1955 18 -74.2106 19 -74.2001 20 -74.1980
21 -74.1899 22 -74.2079 23 -74.2011 24 -74.2197 25 -74.2048
26 -74.1960 27 -74.1970 28 -74.1939 29 -74.2038 30 -74.1993
31 -74.1975 32 -74.2137 33 -74.2432 34 -74.1947 35 -74.2256
36 -74.2044 37 -74.1855 38 -74.1877 39 -74.1947 40 -74.1911
41 -74.2087 42 -74.1988 43 -74.2021 44 -74.2035 45 -74.1908
46 -74.2014 47 -74.2130 48 -74.1875 49 -73.7923 50 -73.6452
51 -73.7062 52 -73.6701 53 -73.7135 54 -73.6722 55 -73.7011
56 -73.6883 57 -73.6737 58 -73.6895 59 -73.6802 60 -73.6954
61 -73.7057 62 -73.7088 63 -73.6838 64 -73.6885 65 -39.9026
66 -40.5383 67 -39.6182 68 -39.8764 69 -76.6527 70 -76.0314
71 -77.3890 72 -77.3138 73 -95.3189
E-fermi : -0.0329 XC(G=0): -5.1464 alpha+bet : -5.4032
Fermi energy: -0.0329084747
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1626 1.00000
2 -21.9384 1.00000
3 -21.2037 1.00000
4 -20.6027 1.00000
5 -11.0039 1.00000
6 -9.6377 1.00000
7 -9.4591 1.00000
8 -8.5428 1.00000
9 -8.2714 1.00000
10 -7.7996 1.00000
11 -7.7978 1.00000
12 -7.7966 1.00000
13 -7.7913 1.00000
14 -7.7888 1.00000
15 -7.7871 1.00000
16 -7.4864 1.00000
17 -7.4083 1.00000
18 -7.2634 1.00000
19 -7.1598 1.00000
20 -7.1098 1.00000
21 -6.8656 1.00000
22 -6.8641 1.00000
23 -6.8626 1.00000
24 -6.7227 1.00000
25 -6.7221 1.00000
26 -6.7202 1.00000
27 -6.7137 1.00000
28 -6.7116 1.00000
29 -6.7033 1.00000
30 -6.7007 1.00000
31 -6.6981 1.00000
32 -6.6965 1.00000
33 -6.2635 1.00000
34 -6.2600 1.00000
35 -6.2581 1.00000
36 -5.9941 1.00000
37 -5.9677 1.00000
38 -5.9627 1.00000
39 -5.9617 1.00000
40 -5.9568 1.00000
41 -5.9537 1.00000
42 -5.9508 1.00000
43 -5.9478 1.00000
44 -5.9469 1.00000
45 -5.9460 1.00000
46 -5.9436 1.00000
47 -5.9424 1.00000
48 -5.9407 1.00000
49 -5.9363 1.00000
50 -5.9355 1.00000
51 -5.8757 1.00000
52 -5.8542 1.00000
53 -5.8505 1.00000
54 -5.8087 1.00000
55 -5.7934 1.00000
56 -5.7910 1.00000
57 -5.7882 1.00000
58 -5.7872 1.00000
59 -5.7842 1.00000
60 -5.7095 1.00000
61 -5.6041 1.00000
62 -5.5981 1.00000
63 -5.5960 1.00000
64 -5.5930 1.00000
65 -5.5894 1.00000
66 -5.5717 1.00000
67 -5.4765 1.00000
68 -5.4704 1.00000
69 -5.4669 1.00000
70 -5.4647 1.00000
71 -5.4625 1.00000
72 -5.4606 1.00000
73 -5.1253 1.00000
74 -5.1245 1.00000
75 -5.1206 1.00000
76 -5.1193 1.00000
77 -5.1183 1.00000
78 -5.1168 1.00000
79 -5.0424 1.00000
80 -5.0271 1.00000
81 -5.0222 1.00000
82 -4.9841 1.00000
83 -4.9695 1.00000
84 -4.9610 1.00000
85 -4.9563 1.00000
86 -4.9540 1.00000
87 -4.9498 1.00000
88 -4.9228 1.00000
89 -4.9196 1.00000
90 -4.9166 1.00000
91 -4.9140 1.00000
92 -4.9114 1.00000
93 -4.9086 1.00000
94 -4.7187 1.00000
95 -4.6740 1.00000
96 -4.5787 1.00000
97 -4.5199 1.00000
98 -4.5087 1.00000
99 -4.5030 1.00000
100 -4.5012 1.00000
101 -4.4935 1.00000
102 -4.4708 1.00000
103 -4.4586 1.00000
104 -4.4541 1.00000
105 -4.4528 1.00000
106 -4.4488 1.00000
107 -4.4454 1.00000
108 -4.4427 1.00000
109 -4.4413 1.00000
110 -4.4387 1.00000
111 -4.4379 1.00000
112 -4.4332 1.00000
113 -4.4262 1.00000
114 -4.3408 1.00000
115 -4.3175 1.00000
116 -4.3134 1.00000
117 -4.3102 1.00000
118 -4.3082 1.00000
119 -4.3029 1.00000
120 -4.2504 1.00000
121 -4.0780 1.00000
122 -4.0468 1.00000
123 -4.0317 1.00000
124 -4.0239 1.00000
125 -4.0204 1.00000
126 -4.0111 1.00000
127 -4.0093 1.00000
128 -4.0031 1.00000
129 -4.0002 1.00000
130 -3.9458 1.00000
131 -3.9346 1.00000
132 -3.9308 1.00000
133 -3.9246 1.00000
134 -3.8916 1.00000
135 -3.8739 1.00000
136 -3.8684 1.00000
137 -3.8658 1.00000
138 -3.8532 1.00000
139 -3.8484 1.00000
140 -3.8425 1.00000
141 -3.7296 1.00000
142 -3.7222 1.00000
143 -3.7196 1.00000
144 -3.7170 1.00000
145 -3.7099 1.00000
146 -3.7019 1.00000
147 -3.6994 1.00000
148 -3.6966 1.00000
149 -3.6857 1.00000
150 -3.5877 1.00000
151 -3.5863 1.00000
152 -3.4934 1.00000
153 -3.4887 1.00000
154 -3.4863 1.00000
155 -3.4851 1.00000
156 -3.4740 1.00000
157 -3.4685 1.00000
158 -3.4060 1.00000
159 -3.3942 1.00000
160 -3.3905 1.00000
161 -3.3818 1.00000
162 -3.2348 1.00000
163 -3.2342 1.00000
164 -3.2315 1.00000
165 -3.2280 1.00000
166 -3.2245 1.00000
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spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.70190
E6 (eV) : -19.9342
E8 (eV) : -17.7677
% 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 388398.99034387637.69525************ -488.85086 -155.92709 22.36328
Hartree398697.33771398087.36153************ -299.52745 -107.82017 72.32513
E(xc) -2990.91843 -2991.38581 -3010.45077 -0.73834 -0.20764 -0.21830
Local ************************805091.83809 766.22767 266.60959 -96.84184
n-local 306.31100 306.15548 242.86301 -1.27133 -0.19902 -0.62834
augment 3336.02282 3335.79492 3452.20725 0.95685 -0.33253 -0.22613
Kinetic 9848.54949 9849.72400 10192.83922 23.90040 -5.23760 1.91864
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.67324 -39.61733 -26.67152 0.02474 0.01858 -0.01912
-------------------------------------------------------------------------------------
Total -65.20107 -65.34415 4.77758 0.72168 -3.09589 -1.32667
in kB -33.77787 -33.85199 2.47506 0.37387 -1.60385 -0.68729
external pressure = -21.72 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
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00400 6.36717 0.01828 0.002860 -0.002670 -0.008643
9.62003 8.76688 0.01314 0.001034 -0.002851 -0.000266
8.23438 6.36738 0.01582 -0.002878 -0.003041 -0.026075
6.84600 8.76818 0.01993 -0.000911 -0.002468 -0.015801
12.38961 3.96496 0.02010 0.005345 -0.003704 -0.011522
11.00627 1.56294 0.02821 -0.000159 -0.003361 -0.007927
9.62016 3.96464 0.01945 -0.000127 -0.004531 -0.020354
2.69219 1.56665 0.02365 0.000690 0.001421 0.001906
15.16084 8.76691 0.02373 0.003113 -0.002203 -0.009674
13.77299 6.36760 0.01441 0.001986 -0.001790 -0.006136
12.38913 8.76545 0.01963 0.002731 -0.004292 0.002119
5.45950 6.36725 0.01119 0.000558 -0.003846 -0.012380
8.23244 1.56148 0.02428 0.000924 -0.000958 -0.006416
6.84813 3.96330 0.01583 -0.003085 -0.001258 -0.014462
5.46131 1.56389 0.02807 0.000783 -0.002141 -0.000423
4.07480 3.96360 0.01970 0.001677 0.000453 -0.010976
12.39041 7.16256 2.31711 0.003677 -0.001350 -0.003577
11.00858 4.75992 2.31322 0.002185 0.001334 -0.023064
9.62216 7.16585 2.31090 -0.000633 0.001809 -0.018089
13.77741 4.76201 2.30979 0.009143 0.001649 0.002359
11.00687 9.56197 2.32142 0.000665 0.003311 -0.002388
4.08534 2.36643 2.33034 0.004120 0.009534 -0.001950
8.23871 9.56996 2.31084 -0.001558 0.002260 -0.004960
12.40018 2.36207 2.32280 0.005151 0.009057 -0.002880
8.23613 4.76047 2.30430 -0.002130 0.007015 -0.023780
6.84649 7.16433 2.30257 0.006173 0.001502 -0.013982
5.46282 4.76023 2.30458 0.003960 0.008910 -0.002820
15.16108 7.16151 2.30924 0.002939 0.000741 -0.007807
9.62178 2.35805 2.31653 -0.000299 0.006716 -0.011119
13.77505 9.56270 2.32334 0.005138 0.001159 -0.008617
6.84823 2.36195 2.32173 0.002104 0.005038 -0.011473
16.54992 9.56235 2.32542 0.003731 0.003177 -0.013677
5.46943 3.16206 4.58721 0.013677 0.014058 0.010582
4.07271 5.55809 4.55254 0.010674 0.006733 0.005643
2.69540 3.15863 4.58496 0.021710 0.012739 0.014103
12.38917 5.55439 4.57032 0.006245 0.006867 -0.013903
6.84664 0.75872 4.58662 0.006214 0.009699 -0.009280
11.00563 7.96141 4.58007 0.005548 0.012824 -0.018261
4.07816 0.76391 4.58472 0.004266 0.006511 -0.008608
13.77815 7.96643 4.57319 0.003767 -0.000597 -0.006615
9.62937 5.55853 4.55675 -0.003019 0.011086 -0.027289
8.24402 3.15374 4.56090 -0.022653 0.017535 -0.005743
6.85453 5.56448 4.54093 0.009571 -0.008037 -0.004418
11.01687 3.14624 4.56973 0.000178 0.015661 -0.026219
8.23359 7.98290 4.55127 0.004980 -0.009953 -0.012747
1.30804 0.76330 4.58553 0.003586 0.007155 -0.018015
5.46293 7.96753 4.56846 0.003172 0.005898 -0.030165
9.62297 0.75824 4.58554 -0.002154 0.012011 -0.018786
6.84721 3.95455 6.83115 -0.001331 0.036310 0.020314
5.45692 1.54702 6.89129 0.013856 0.018996 -0.005646
4.05368 3.96395 6.86743 0.042844 0.031881 0.031695
8.23617 1.55145 6.87877 0.008892 0.024288 0.000360
5.46498 6.37709 6.81419 0.016701 0.026104 -0.040685
15.16000 8.76186 6.88723 0.009889 0.006821 -0.016245
13.76299 6.36916 6.84552 0.011635 0.008853 0.008899
12.39024 8.76041 6.88733 0.005451 0.014157 -0.013207
2.68637 1.55423 6.89184 0.011578 0.010672 -0.014805
12.38755 3.95686 6.88042 0.006406 0.013324 -0.022636
11.00618 1.55376 6.89140 0.003396 0.013789 -0.028506
9.64694 3.95541 6.83724 0.005420 0.004510 -0.047437
9.62325 8.76809 6.88132 -0.002385 -0.005115 -0.024851
8.26006 6.39404 6.80597 0.009829 0.061155 -0.117012
6.85190 8.76760 6.87985 0.004431 -0.005345 -0.027595
11.01018 6.36280 6.87921 -0.005378 0.004699 -0.035048
8.23686 3.84667 9.28974 -0.682791 1.485379 -0.405879
8.08473 5.35545 8.81543 1.110603 1.377355 -0.796100
5.56261 4.81230 9.48067 0.361351 0.088769 0.012603
4.66902 6.07924 9.43794 0.001907 0.185976 0.018667
7.60482 4.64055 9.21646 -0.975065 -2.735996 0.045311
4.64321 5.11038 9.35983 -0.415905 -0.330197 0.083528
8.74691 3.72162 11.10169 0.909356 0.125392 0.106369
6.55103 4.97646 11.59903 0.197898 0.645997 -0.154331
7.50463 3.91811 11.79851 -0.773263 -1.252589 1.886813
-----------------------------------------------------------------------------------
total drift: 0.000150 -0.000435 0.002294
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.4516623942 eV
energy without entropy= -454.4509536314 energy(sigma->0) = -454.45142614
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.791
2 0.375 0.213 7.203 7.791
3 0.375 0.214 7.203 7.791
4 0.375 0.214 7.203 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 7.202 7.792
8 0.376 0.214 7.202 7.792
9 0.375 0.214 7.202 7.791
10 0.375 0.214 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.374 0.213 7.203 7.791
13 0.375 0.214 7.202 7.791
14 0.375 0.213 7.203 7.791
15 0.375 0.215 7.201 7.791
16 0.375 0.214 7.202 7.791
17 0.365 0.273 7.198 7.835
18 0.366 0.274 7.197 7.837
19 0.365 0.273 7.197 7.836
20 0.366 0.274 7.198 7.837
21 0.365 0.272 7.198 7.835
22 0.366 0.273 7.197 7.836
23 0.365 0.273 7.197 7.836
24 0.366 0.274 7.195 7.835
25 0.366 0.274 7.197 7.837
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 7.836
29 0.365 0.274 7.197 7.836
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 7.834
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 7.199 7.840
45 0.366 0.273 7.201 7.841
46 0.366 0.274 7.198 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 7.782
52 0.375 0.214 7.206 7.796
53 0.372 0.217 7.216 7.805
54 0.375 0.214 7.204 7.793
55 0.377 0.216 7.207 7.800
56 0.376 0.215 7.202 7.793
57 0.375 0.214 7.203 7.793
58 0.376 0.215 7.203 7.794
59 0.375 0.215 7.202 7.792
60 0.378 0.218 7.214 7.810
61 0.377 0.217 7.200 7.794
62 0.383 0.224 7.221 7.828
63 0.375 0.215 7.203 7.793
64 0.376 0.216 7.203 7.794
65 1.115 0.598 0.330 2.043
66 1.214 0.728 0.386 2.328
67 1.174 0.658 0.356 2.188
68 1.183 0.637 0.355 2.175
69 0.148 0.642 0.000 0.790
70 0.147 0.640 0.000 0.787
71 0.155 0.626 0.000 0.781
72 0.156 0.623 0.000 0.779
73 0.521 0.697 0.120 1.339
--------------------------------------------------
tot 29.51 21.48 462.41 513.39
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): 6144.559
User time (sec): 5490.846
System time (sec): 653.713
Elapsed time (sec): 6148.707
Maximum memory used (kb): 223516.
Average memory used (kb): N/A
Minor page faults: 291805
Major page faults: 7
Voluntary context switches: 3880