iterations/neb1_max2_image02_iter23_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 2024.09.29 02:57:24
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.661 0.663 0.001- 10 2.77 3 2.77 11 2.77 2 2.77 7 2.77 5 2.77 19 2.79 17 2.80
18 2.80
2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80
21 2.81
3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.77 14 2.77 26 2.80 25 2.80
19 2.80
4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 3 2.77 8 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 1 2.77 10 2.77 20 2.79 18 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 24 2.80
32 2.81
7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 3 2.77 13 2.77 25 2.79 18 2.80
29 2.81
8 0.161 0.163 0.001- 16 2.77 15 2.77 5 2.77 2 2.77 6 2.77 4 2.77 23 2.79 24 2.80
22 2.80
9 0.911 0.913 0.001- 13 2.77 6 2.77 12 2.77 4 2.77 10 2.77 11 2.77 28 2.79 30 2.80
32 2.80
10 0.911 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 28 2.80 20 2.80
17 2.80
11 0.661 0.913 0.001- 10 2.77 2 2.77 15 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80
30 2.80
12 0.161 0.663 0.000- 9 2.77 4 2.77 16 2.77 10 2.77 3 2.77 14 2.78 26 2.80 27 2.80
28 2.80
13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 29 2.80 31 2.80
30 2.80
14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 16 2.77 3 2.77 12 2.78 27 2.79 25 2.79
31 2.81
15 0.411 0.163 0.001- 2 2.77 11 2.77 8 2.77 13 2.77 14 2.77 16 2.77 22 2.80 31 2.80
21 2.80
16 0.161 0.413 0.001- 8 2.77 15 2.77 5 2.77 14 2.77 12 2.77 10 2.78 27 2.79 20 2.79
22 2.81
17 0.744 0.746 0.080- 36 2.77 40 2.77 19 2.77 38 2.77 21 2.77 30 2.77 28 2.77 20 2.77
18 2.77 1 2.80 10 2.80 11 2.80
18 0.745 0.496 0.080- 41 2.75 36 2.76 20 2.77 24 2.77 25 2.77 17 2.77 29 2.77 44 2.78
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 38 2.77 23 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 0.079- 34 2.75 36 2.77 24 2.77 18 2.77 28 2.77 27 2.77 22 2.77 17 2.77
35 2.78 5 2.79 16 2.79 10 2.80
21 0.495 0.996 0.080- 38 2.77 19 2.77 23 2.77 30 2.77 39 2.77 17 2.77 37 2.77 31 2.77
22 2.77 11 2.80 15 2.80 2 2.81
22 0.245 0.246 0.080- 33 2.76 27 2.76 35 2.77 31 2.77 39 2.77 23 2.77 20 2.77 24 2.77
21 2.77 15 2.80 8 2.80 16 2.81
23 0.245 0.996 0.080- 45 2.75 24 2.77 21 2.77 22 2.77 19 2.77 39 2.77 32 2.77 26 2.78
46 2.78 8 2.79 4 2.80 2 2.80
24 0.995 0.246 0.080- 44 2.76 35 2.76 23 2.77 20 2.77 18 2.77 22 2.77 46 2.77 29 2.78
32 2.78 8 2.80 6 2.80 5 2.81
25 0.495 0.496 0.079- 43 2.75 41 2.76 31 2.77 18 2.77 42 2.77 27 2.77 26 2.77 29 2.77
19 2.78 7 2.79 14 2.79 3 2.80
26 0.244 0.746 0.079- 43 2.75 45 2.76 32 2.77 28 2.77 27 2.77 25 2.77 19 2.78 47 2.78
23 2.78 4 2.79 3 2.80 12 2.80
27 0.245 0.496 0.079- 43 2.76 34 2.76 22 2.76 31 2.77 20 2.77 28 2.77 26 2.77 25 2.77
33 2.78 14 2.79 16 2.79 12 2.80
28 0.995 0.746 0.080- 34 2.76 20 2.77 32 2.77 40 2.77 26 2.77 17 2.77 27 2.77 30 2.77
47 2.77 9 2.79 10 2.80 12 2.80
29 0.745 0.245 0.080- 42 2.75 44 2.76 30 2.77 32 2.77 18 2.77 31 2.77 25 2.77 24 2.78
48 2.78 6 2.79 13 2.80 7 2.81
30 0.744 0.996 0.080- 40 2.76 37 2.77 21 2.77 29 2.77 31 2.77 17 2.77 48 2.77 28 2.77
32 2.77 9 2.80 13 2.80 11 2.80
31 0.495 0.246 0.080- 42 2.76 33 2.76 22 2.77 30 2.77 27 2.77 25 2.77 21 2.77 29 2.77
37 2.78 15 2.80 13 2.80 14 2.81
32 0.995 0.995 0.080- 47 2.76 46 2.76 48 2.77 26 2.77 28 2.77 29 2.77 30 2.77 23 2.77
24 2.78 9 2.80 4 2.80 6 2.81
33 0.328 0.329 0.158- 22 2.76 31 2.76 49 2.76 37 2.77 39 2.77 43 2.77 34 2.77 35 2.77
42 2.78 27 2.78 51 2.79 50 2.82
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 47 2.78 40 2.78
43 2.78 53 2.79 51 2.80 55 2.80
35 0.078 0.329 0.158- 24 2.76 22 2.77 39 2.77 44 2.77 51 2.77 46 2.77 34 2.77 36 2.77
33 2.77 20 2.78 58 2.80 57 2.81
36 0.828 0.578 0.157- 18 2.76 41 2.76 17 2.77 20 2.77 35 2.77 34 2.77 44 2.77 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 33 2.77 30 2.77 21 2.77 38 2.77 42 2.77 39 2.77 48 2.77
31 2.78 52 2.80 50 2.80 56 2.80
38 0.578 0.829 0.158- 21 2.77 17 2.77 41 2.77 37 2.77 45 2.77 40 2.77 19 2.77 39 2.77
36 2.78 64 2.80 61 2.80 56 2.81
39 0.328 0.079 0.158- 45 2.76 35 2.77 33 2.77 21 2.77 22 2.77 37 2.77 46 2.77 38 2.77
23 2.77 50 2.80 61 2.80 57 2.81
40 0.828 0.829 0.157- 30 2.76 48 2.77 37 2.77 17 2.77 28 2.77 38 2.77 47 2.77 55 2.78
34 2.78 36 2.78 54 2.81 56 2.81
41 0.579 0.579 0.157- 18 2.75 36 2.76 62 2.76 25 2.76 19 2.76 38 2.77 42 2.77 43 2.78
44 2.78 45 2.79 60 2.80 64 2.81
42 0.579 0.328 0.157- 29 2.75 31 2.76 48 2.77 44 2.77 37 2.77 25 2.77 41 2.77 33 2.78
43 2.78 49 2.78 60 2.79 52 2.82
43 0.328 0.579 0.157- 25 2.75 26 2.75 27 2.76 47 2.77 33 2.77 41 2.78 42 2.78 34 2.78
62 2.78 45 2.79 53 2.79 49 2.80
44 0.829 0.328 0.157- 24 2.76 46 2.76 29 2.76 48 2.77 35 2.77 42 2.77 36 2.77 18 2.78
41 2.78 60 2.78 58 2.80 59 2.81
45 0.327 0.831 0.157- 23 2.75 46 2.76 62 2.76 39 2.76 19 2.76 26 2.76 38 2.77 47 2.77
43 2.79 41 2.79 61 2.82 63 2.82
46 0.078 0.079 0.158- 45 2.76 44 2.76 32 2.76 35 2.77 48 2.77 39 2.77 24 2.77 47 2.77
23 2.78 57 2.80 63 2.80 59 2.81
47 0.078 0.829 0.158- 53 2.76 32 2.76 48 2.77 45 2.77 40 2.77 43 2.77 46 2.77 28 2.77
34 2.78 26 2.78 63 2.81 54 2.81
48 0.828 0.079 0.158- 32 2.77 44 2.77 40 2.77 42 2.77 47 2.77 46 2.77 30 2.77 37 2.77
29 2.78 52 2.80 59 2.80 54 2.80
49 0.412 0.411 0.235- 66 2.72 33 2.76 52 2.77 50 2.78 42 2.78 53 2.78 60 2.79 51 2.79
43 2.80 62 2.81
50 0.412 0.161 0.237- 61 2.76 56 2.76 57 2.77 49 2.78 52 2.78 51 2.78 39 2.80 37 2.80
33 2.82
51 0.160 0.412 0.236- 58 2.76 57 2.77 35 2.77 55 2.78 50 2.78 53 2.79 49 2.79 33 2.79
34 2.80
52 0.662 0.161 0.237- 54 2.76 59 2.77 56 2.77 49 2.77 50 2.78 60 2.78 48 2.80 37 2.80
42 2.82
53 0.161 0.663 0.235- 47 2.76 54 2.77 63 2.77 49 2.78 34 2.79 55 2.79 51 2.79 43 2.79
62 2.79
54 0.911 0.912 0.237- 52 2.76 59 2.77 56 2.77 53 2.77 55 2.77 63 2.78 48 2.80 40 2.81
47 2.81
55 0.910 0.663 0.236- 64 2.75 56 2.76 54 2.77 58 2.78 40 2.78 36 2.78 51 2.78 53 2.79
34 2.80
56 0.661 0.912 0.237- 55 2.76 50 2.76 61 2.77 52 2.77 64 2.77 54 2.77 37 2.80 38 2.81
40 2.81
57 0.161 0.161 0.237- 63 2.76 61 2.77 51 2.77 59 2.77 50 2.77 58 2.78 46 2.80 39 2.81
35 2.81
58 0.911 0.412 0.237- 60 2.75 51 2.76 59 2.77 64 2.77 55 2.78 57 2.78 44 2.80 35 2.80
36 2.81
59 0.912 0.162 0.237- 60 2.76 63 2.77 57 2.77 52 2.77 54 2.77 58 2.77 48 2.80 46 2.81
44 2.81
60 0.663 0.411 0.236- 58 2.75 59 2.76 64 2.77 52 2.78 44 2.78 49 2.79 42 2.79 41 2.80
62 2.80
61 0.411 0.912 0.237- 62 2.74 50 2.76 57 2.77 56 2.77 63 2.77 64 2.77 39 2.80 38 2.80
45 2.82
62 0.412 0.665 0.234- 66 2.15 61 2.74 64 2.75 45 2.76 63 2.76 41 2.76 43 2.78 53 2.79
60 2.80 49 2.81
63 0.162 0.912 0.237- 57 2.76 62 2.76 59 2.77 61 2.77 53 2.77 54 2.78 46 2.80 47 2.81
45 2.82
64 0.661 0.662 0.237- 55 2.75 62 2.75 56 2.77 60 2.77 58 2.77 61 2.77 38 2.80 36 2.81
41 2.81
65 0.535 0.413 0.322- 69 0.98 66 1.58
66 0.454 0.563 0.300- 69 0.97 65 1.58 62 2.15 49 2.72
67 0.248 0.507 0.328- 70 0.98 68 1.53
68 0.104 0.639 0.327- 70 0.97 67 1.53
69 0.443 0.496 0.318- 66 0.97 65 0.98
70 0.151 0.541 0.319- 68 0.97 67 0.98
71 0.600 0.361 0.380-
72 0.338 0.492 0.394-
73 0.478 0.430 0.410-
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
11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000
0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550
length of vectors
11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660875250 0.663068430 0.000651790
0.411095980 0.913029190 0.000518340
0.411026780 0.663112880 0.000587720
0.160825010 0.913115470 0.000807740
0.910905260 0.412915070 0.000689870
0.911205200 0.162725540 0.001013230
0.661125130 0.412885570 0.000710390
0.161081120 0.163094730 0.000779820
0.910892890 0.913031360 0.000968950
0.910615950 0.663187610 0.000535240
0.660883190 0.912928910 0.000745050
0.160840360 0.663089110 0.000484360
0.661098790 0.162684600 0.000882470
0.411186990 0.412790360 0.000617590
0.411093480 0.162825180 0.000914520
0.161026590 0.412834850 0.000584440
0.744487960 0.745876960 0.079765380
0.744860650 0.495604290 0.079667900
0.494579140 0.746198760 0.079591550
0.994564920 0.495860400 0.079459420
0.494695030 0.995799290 0.079941440
0.244961920 0.246217560 0.079972980
0.244659340 0.996409060 0.079612410
0.995125240 0.245800840 0.079944230
0.494712550 0.495814400 0.079431840
0.244403490 0.745957400 0.079485120
0.244623070 0.495746570 0.079361990
0.994563800 0.745711140 0.079640000
0.744932900 0.245474780 0.079836910
0.744469590 0.995813630 0.080028790
0.494654700 0.245834710 0.079892720
0.994864580 0.995453860 0.080223550
0.328485500 0.328697270 0.157554960
0.077876670 0.578558780 0.156721460
0.078261230 0.328603730 0.157605700
0.828029480 0.578290370 0.157253830
0.578090320 0.078873420 0.157863590
0.577995850 0.828963990 0.157631780
0.327932530 0.079221280 0.157736230
0.827790530 0.829398060 0.157478730
0.578834660 0.578595360 0.156959980
0.579047950 0.328368050 0.157179980
0.328351410 0.578867690 0.156562400
0.829176840 0.327715590 0.157447110
0.327133460 0.830751490 0.156838690
0.078072960 0.078954190 0.157824860
0.078138190 0.828796790 0.157656980
0.828376370 0.078616410 0.157923060
0.411914330 0.411121110 0.235331690
0.411682460 0.160971360 0.237066710
0.159987870 0.411521270 0.235849700
0.661875000 0.161477350 0.236980550
0.161166790 0.662543160 0.235104410
0.911070460 0.912003990 0.237153340
0.909541130 0.662728780 0.235552330
0.661195410 0.912093910 0.237031930
0.161301760 0.161297850 0.237048300
0.910984380 0.411684620 0.236724530
0.911555270 0.161506780 0.237186320
0.663269160 0.411379360 0.235834810
0.411344430 0.912462580 0.236803700
0.411740120 0.664877750 0.234317500
0.161523510 0.912388330 0.236891660
0.661494470 0.662150680 0.236696370
0.534504910 0.412790110 0.321799130
0.454382650 0.563264320 0.300029940
0.248046800 0.506565440 0.328257780
0.104478760 0.639203070 0.327474580
0.442519850 0.496208230 0.318235470
0.151168710 0.540939280 0.319496790
0.600264020 0.360837250 0.379715290
0.338189400 0.491774350 0.393892290
0.478431690 0.430363520 0.409719160
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
11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000
0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550
length of vectors
11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006552 -0.01735833 0.00000000 0.222
0.03006552 0.01735833 0.00000000 0.222
0.00000000 0.03471667 0.00000000 0.222
-0.03006552 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 -0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.66087525 0.66306843 0.00065179
0.41109598 0.91302919 0.00051834
0.41102678 0.66311288 0.00058772
0.16082501 0.91311547 0.00080774
0.91090526 0.41291507 0.00068987
0.91120520 0.16272554 0.00101323
0.66112513 0.41288557 0.00071039
0.16108112 0.16309473 0.00077982
0.91089289 0.91303136 0.00096895
0.91061595 0.66318761 0.00053524
0.66088319 0.91292891 0.00074505
0.16084036 0.66308911 0.00048436
0.66109879 0.16268460 0.00088247
0.41118699 0.41279036 0.00061759
0.41109348 0.16282518 0.00091452
0.16102659 0.41283485 0.00058444
0.74448796 0.74587696 0.07976538
0.74486065 0.49560429 0.07966790
0.49457914 0.74619876 0.07959155
0.99456492 0.49586040 0.07945942
0.49469503 0.99579929 0.07994144
0.24496192 0.24621756 0.07997298
0.24465934 0.99640906 0.07961241
0.99512524 0.24580084 0.07994423
0.49471255 0.49581440 0.07943184
0.24440349 0.74595740 0.07948512
0.24462307 0.49574657 0.07936199
0.99456380 0.74571114 0.07964000
0.74493290 0.24547478 0.07983691
0.74446959 0.99581363 0.08002879
0.49465470 0.24583471 0.07989272
0.99486458 0.99545386 0.08022355
0.32848550 0.32869727 0.15755496
0.07787667 0.57855878 0.15672146
0.07826123 0.32860373 0.15760570
0.82802948 0.57829037 0.15725383
0.57809032 0.07887342 0.15786359
0.57799585 0.82896399 0.15763178
0.32793253 0.07922128 0.15773623
0.82779053 0.82939806 0.15747873
0.57883466 0.57859536 0.15695998
0.57904795 0.32836805 0.15717998
0.32835141 0.57886769 0.15656240
0.82917684 0.32771559 0.15744711
0.32713346 0.83075149 0.15683869
0.07807296 0.07895419 0.15782486
0.07813819 0.82879679 0.15765698
0.82837637 0.07861641 0.15792306
0.41191433 0.41112111 0.23533169
0.41168246 0.16097136 0.23706671
0.15998787 0.41152127 0.23584970
0.66187500 0.16147735 0.23698055
0.16116679 0.66254316 0.23510441
0.91107046 0.91200399 0.23715334
0.90954113 0.66272878 0.23555233
0.66119541 0.91209391 0.23703193
0.16130176 0.16129785 0.23704830
0.91098438 0.41168462 0.23672453
0.91155527 0.16150678 0.23718632
0.66326916 0.41137936 0.23583481
0.41134443 0.91246258 0.23680370
0.41174012 0.66487775 0.23431750
0.16152351 0.91238833 0.23689166
0.66149447 0.66215068 0.23669637
0.53450491 0.41279011 0.32179913
0.45438265 0.56326432 0.30002994
0.24804680 0.50656544 0.32825778
0.10447876 0.63920307 0.32747458
0.44251985 0.49620823 0.31823547
0.15116871 0.54093928 0.31949679
0.60026402 0.36083725 0.37971529
0.33818940 0.49177435 0.39389229
0.47843169 0.43036352 0.40971916
position of ions in cartesian coordinates (Angst):
11.00274339 6.36647569 0.01893607
9.61911062 8.76648304 0.01505903
8.23294502 6.36690248 0.01707468
6.84485992 8.76731146 0.02346680
12.38808843 3.96461909 0.02004239
11.00450087 1.56241520 0.02943678
9.61863780 3.96433585 0.02063854
2.68999748 1.56595999 0.02265565
15.16032055 8.76650387 0.02815033
13.77225400 6.36762000 0.01555001
12.38792031 8.76552020 0.02164550
5.45902166 6.36667425 0.01407183
8.23136940 1.56202212 0.02563788
6.84707107 3.96342168 0.01794248
5.46036505 1.56337190 0.02656901
4.07381459 3.96384886 0.01697939
12.38879395 7.16156481 2.31737667
11.00555209 4.75856265 2.31454464
9.61986397 7.16465459 2.31232649
13.77541786 4.76102170 2.30848779
11.00479670 9.56120317 2.32249164
4.08076263 2.36406687 2.32340795
8.23605646 9.56705790 2.31293252
12.39543760 2.36006572 2.32257269
8.23335008 4.76058003 2.30768653
6.84485381 7.16233716 2.30923444
5.46025724 4.75992876 2.30565722
15.16044034 7.15997268 2.31373408
9.61977287 2.35693505 2.31945479
13.77410153 9.56134086 2.32502936
6.84695898 2.36039093 2.32107620
16.54821115 9.55788651 2.33068761
5.46400222 3.15599882 4.57735158
4.07062201 5.55505321 4.55313640
2.68927246 3.15510069 4.57882570
12.38600260 5.55247606 4.56860303
6.84645984 0.75730602 4.58631803
11.00350146 7.95932796 4.57958339
4.07491401 0.76064601 4.58261791
13.77535612 7.96349570 4.57513692
9.62489547 5.55540443 4.56006598
8.24013781 3.15283780 4.56645751
6.84932260 5.55801922 4.54851532
11.00967469 3.14657318 4.57421828
8.23212438 7.97649070 4.55654221
1.30326557 0.75808153 4.58519283
5.46070316 7.95772258 4.58031551
9.61993130 0.75483833 4.58804577
6.84588162 3.94739432 6.83695317
5.45661845 1.54557238 6.88735969
4.05501664 3.95123647 6.85200261
8.23328283 1.55043066 6.88485653
5.45961431 6.36143229 6.83035014
15.15659408 8.75663954 6.88987650
13.75779408 6.36321453 6.84336330
12.38675308 8.75750291 6.88634924
2.68248278 1.54870718 6.88682483
12.38214469 3.95280488 6.87741853
11.00162593 1.55071323 6.89083465
9.63405885 3.94987392 6.85157002
9.61872418 8.76104271 6.87971861
8.25063722 6.38384794 6.80748851
6.84857325 8.76032980 6.88227406
11.00452112 6.35766388 6.87660042
8.21428302 3.96341928 9.34904085
8.16012176 5.40820289 8.71659338
5.55818964 4.86380653 9.53668021
4.70173524 6.13733157 9.51392636
7.65687806 4.76436140 9.24550793
4.67466167 5.19384821 9.28215232
8.65534960 3.46459200 11.03164498
6.47559790 4.72178934 11.44352102
7.69002220 4.13215102 11.90332977
--------------------------------------------------------------------------------------------------------
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 4619 (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) : 0.4227228E+04 (-0.2538588E+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 240,
dipolmoment 0.000000 0.000000 -0.000319 electrons x Angstroem
Tr[quadrupol] -14422.571890
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.003030 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65532235
Ewald energy TEWEN = 353059.68534054
-Hartree energ DENC = -403540.88888060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.84617017
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00004825
eigenvalues EBANDS = 2467.12756120
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4227.22811893 eV
energy without entropy = 4227.22807068 energy(sigma->0) = 4227.22810284
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10968
total energy-change (2. order) :-0.4330233E+04 (-0.3926772E+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 240,
dipolmoment 0.000000 0.000000 -0.000319 electrons x Angstroem
Tr[quadrupol] -14422.571890
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.003030 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65532235
Ewald energy TEWEN = 353059.68534054
-Hartree energ DENC = -403540.88888060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.84617017
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00094741
eigenvalues EBANDS = -1863.10647798
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -103.00502109 eV
energy without entropy = -103.00596850 energy(sigma->0) = -103.00533689
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10208
total energy-change (2. order) :-0.3239757E+03 (-0.3026275E+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 240,
dipolmoment 0.000000 0.000000 -0.000319 electrons x Angstroem
Tr[quadrupol] -14422.571890
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.003030 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65532235
Ewald energy TEWEN = 353059.68534054
-Hartree energ DENC = -403540.88888060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.84617017
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00912420
eigenvalues EBANDS = -2187.09031661
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.98068293 eV
energy without entropy = -426.98980713 energy(sigma->0) = -426.98372433
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10768
total energy-change (2. order) :-0.8520767E+01 (-0.8417447E+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 240,
dipolmoment 0.000000 0.000000 -0.000319 electrons x Angstroem
Tr[quadrupol] -14422.571890
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.003030 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65532235
Ewald energy TEWEN = 353059.68534054
-Hartree energ DENC = -403540.88888060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.84617017
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01061928
eigenvalues EBANDS = -2195.61257898
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.50145022 eV
energy without entropy = -435.51206950 energy(sigma->0) = -435.50498998
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11224
total energy-change (2. order) :-0.2994267E+00 (-0.2986669E+00)
number of electron 674.0000008 magnetization 69.8704295
augmentation part 188.3435975 magnetization 53.6375458
DIPCOR: dipole corrections for dipol
direction 3 min pos 240,
dipolmoment 0.000000 0.000000 -0.000319 electrons x Angstroem
Tr[quadrupol] -14422.571890
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.003030 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99890E+01 rms(broyden)= 0.99886E+01
rms(prec ) = 0.10065E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65532235
Ewald energy TEWEN = 353059.68534054
-Hartree energ DENC = -403540.88888060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.84617017
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01070426
eigenvalues EBANDS = -2195.91209068
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.80087694 eV
energy without entropy = -435.81158120 energy(sigma->0) = -435.80444502
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9708
total energy-change (2. order) : 0.4642928E+02 (-0.1121193E+02)
number of electron 674.0000009 magnetization 67.2342968
augmentation part 199.4337305 magnetization 50.5340740
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.836541 electrons x Angstroem
Tr[quadrupol] -14409.866778
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.020473 eV
added-field ion interaction 12.031588 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73786E+01 rms(broyden)= 0.73779E+01
rms(prec ) = 0.79482E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8880
0.8880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.66340786
Ewald energy TEWEN = 353059.68534054
-Hartree energ DENC = -402708.19329508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.47722581
PAW double counting = 52105.28889765 -50397.27868644
entropy T*S EENTRO = 0.00792933
eigenvalues EBANDS = -2908.97304886
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.37159587 eV
energy without entropy = -389.37952520 energy(sigma->0) = -389.37423898
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11406
total energy-change (2. order) :-0.4343338E+03 (-0.4700699E+02)
number of electron 674.0000007 magnetization 65.7384321
augmentation part 181.4682868 magnetization 46.3710097
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -6.685373 electrons x Angstroem
Tr[quadrupol] -14428.827533
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.307555 eV
added-field ion interaction -96.152621 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15155E+02 rms(broyden)= 0.15154E+02
rms(prec ) = 0.20481E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5916
1.0418 0.1414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1256.19211648
Ewald energy TEWEN = 353059.68534054
-Hartree energ DENC = -403504.35898310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.97800979
PAW double counting = 55921.96750707 -54245.61204478
entropy T*S EENTRO = -0.00014597
eigenvalues EBANDS = -2398.50786057
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -823.70542722 eV
energy without entropy = -823.70528125 energy(sigma->0) = -823.70537857
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9978
total energy-change (2. order) : 0.3269691E+03 (-0.1114706E+02)
number of electron 674.0000009 magnetization 62.8543615
augmentation part 195.5176339 magnetization 50.8958836
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 1.690250 electrons x Angstroem
Tr[quadrupol] -14425.726055
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.083582 eV
added-field ion interaction 39.439351 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91718E+01 rms(broyden)= 0.91714E+01
rms(prec ) = 0.10271E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6180
1.3753 0.3156 0.1631
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1393.00806221
Ewald energy TEWEN = 353059.68534054
-Hartree energ DENC = -403303.19895437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.08935694
PAW double counting = 57877.09022657 -56225.10337307
entropy T*S EENTRO = -0.00449624
eigenvalues EBANDS = -2385.25311626
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -496.73632036 eV
energy without entropy = -496.73182412 energy(sigma->0) = -496.73482161
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10151
total energy-change (2. order) : 0.6656065E+02 (-0.6686181E+01)
number of electron 674.0000008 magnetization 59.9777714
augmentation part 199.3879752 magnetization 50.0559799
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.960823 electrons x Angstroem
Tr[quadrupol] -14406.417918
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.027008 eV
added-field ion interaction -28.152804 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62489E+01 rms(broyden)= 0.62484E+01
rms(prec ) = 0.85906E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7167
1.7002 0.6815 0.3649 0.1202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.47247986
Ewald energy TEWEN = 353059.68534054
-Hartree energ DENC = -402689.42749990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.67224083
PAW double counting = 60723.92815827 -59102.43175141
entropy T*S EENTRO = 0.00064596
eigenvalues EBANDS = -2839.02592229
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.17567483 eV
energy without entropy = -430.17632079 energy(sigma->0) = -430.17589015
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10341
total energy-change (2. order) : 0.5458957E+02 (-0.3918904E+01)
number of electron 674.0000009 magnetization 57.7920550
augmentation part 200.0309464 magnetization 41.6303873
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -2.045761 electrons x Angstroem
Tr[quadrupol] -14432.740055
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.122439 eV
added-field ion interaction -72.149890 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30900E+01 rms(broyden)= 0.30899E+01
rms(prec ) = 0.43356E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7206
1.8237 0.6564 0.6564 0.3441 0.1226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1281.37996375
Ewald energy TEWEN = 353059.68534054
-Hartree energ DENC = -403333.70515117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.84608067
PAW double counting = 61285.28892312 -59657.84896409
entropy T*S EENTRO = 0.01275762
eigenvalues EBANDS = -2106.19568680
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.58610306 eV
energy without entropy = -375.59886068 energy(sigma->0) = -375.59035560
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10435
total energy-change (2. order) :-0.1502677E+02 (-0.2006491E+01)
number of electron 674.0000009 magnetization 56.3538863
augmentation part 200.5236203 magnetization 40.5558793
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.076046 electrons x Angstroem
Tr[quadrupol] -14439.307124
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000169 eV
added-field ion interaction -2.681986 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46012E+01 rms(broyden)= 0.46005E+01
rms(prec ) = 0.61756E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7040
2.1519 0.6785 0.4926 0.4926 0.1231 0.2853
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.97013779
Ewald energy TEWEN = 353059.68534054
-Hartree energ DENC = -403405.32492128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.59982598
PAW double counting = 61901.41742752 -60277.69473981
entropy T*S EENTRO = 0.00031029
eigenvalues EBANDS = -2113.21688549
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.61287115 eV
energy without entropy = -390.61318144 energy(sigma->0) = -390.61297458
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9958
total energy-change (2. order) : 0.1549867E+02 (-0.5381655E+00)
number of electron 674.0000009 magnetization 55.4021518
augmentation part 200.7240103 magnetization 40.1490450
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.033374 electrons x Angstroem
Tr[quadrupol] -14434.077913
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000033 eV
added-field ion interaction 1.177044 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27321E+01 rms(broyden)= 0.27320E+01
rms(prec ) = 0.34344E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6638
2.0118 0.6196 0.6196 0.4957 0.4957 0.1230 0.2808
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.82930423
Ewald energy TEWEN = 353059.68534054
-Hartree energ DENC = -403306.04995874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.13242015
PAW double counting = 62529.51086024 -60913.33978245
entropy T*S EENTRO = -0.00639748
eigenvalues EBANDS = -2192.82661963
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.11419983 eV
energy without entropy = -375.10780235 energy(sigma->0) = -375.11206734
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10212
total energy-change (2. order) : 0.2110532E+01 (-0.2256674E+00)
number of electron 674.0000009 magnetization 54.2799285
augmentation part 201.1951378 magnetization 38.1015516
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.285604 electrons x Angstroem
Tr[quadrupol] -14428.236642
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002386 eV
added-field ion interaction 7.516268 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20011E+01 rms(broyden)= 0.20010E+01
rms(prec ) = 0.25807E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6425
2.0621 0.6440 0.6440 0.5635 0.1230 0.4209 0.4209 0.2620
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.16617429
Ewald energy TEWEN = 353059.68534054
-Hartree energ DENC = -403166.85741510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.86685587
PAW double counting = 62267.48213385 -60649.04412606
entropy T*S EENTRO = -0.00162034
eigenvalues EBANDS = -2338.25164461
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.00366826 eV
energy without entropy = -373.00204792 energy(sigma->0) = -373.00312815
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10257
total energy-change (2. order) :-0.1788638E+01 (-0.1599740E+00)
number of electron 674.0000009 magnetization 52.5332308
augmentation part 201.1060387 magnetization 36.6784489
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.373739 electrons x Angstroem
Tr[quadrupol] -14424.218620
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004086 eV
added-field ion interaction 10.950822 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13220E+01 rms(broyden)= 0.13219E+01
rms(prec ) = 0.14501E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6380
2.1076 0.7818 0.7818 0.5385 0.4327 0.4327 0.1230 0.2936 0.2504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.59902773
Ewald energy TEWEN = 353059.68534054
-Hartree energ DENC = -403089.55263084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.58597454
PAW double counting = 62394.02237741 -60776.63835199
entropy T*S EENTRO = -0.00933871
eigenvalues EBANDS = -2416.43533778
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.79230579 eV
energy without entropy = -374.78296708 energy(sigma->0) = -374.78919289
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10500
total energy-change (2. order) :-0.5155048E+01 (-0.1377491E+00)
number of electron 674.0000009 magnetization 50.5811317
augmentation part 201.1132493 magnetization 35.4265140
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.421391 electrons x Angstroem
Tr[quadrupol] -14420.416508
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005195 eV
added-field ion interaction 8.575230 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14612E+01 rms(broyden)= 0.14611E+01
rms(prec ) = 0.17028E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6637
2.0542 0.8614 0.8614 0.6698 0.6698 0.4597 0.4597 0.1230 0.2577 0.2198
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.22232741
Ewald energy TEWEN = 353059.68534054
-Hartree energ DENC = -403028.13042599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.87413872
PAW double counting = 62563.80228554 -60947.48660342
entropy T*S EENTRO = -0.01738803
eigenvalues EBANDS = -2475.84766165
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.94735357 eV
energy without entropy = -379.92996554 energy(sigma->0) = -379.94155756
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10753
total energy-change (2. order) :-0.3726790E+01 (-0.1700083E+00)
number of electron 674.0000009 magnetization 48.5253705
augmentation part 200.7564677 magnetization 32.8704284
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.214742 electrons x Angstroem
Tr[quadrupol] -14422.086782
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001349 eV
added-field ion interaction 10.136382 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12487E+01 rms(broyden)= 0.12487E+01
rms(prec ) = 0.14916E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6908
2.0979 1.0461 1.0461 0.7240 0.7240 0.6174 0.3662 0.3662 0.1230 0.2867
0.2015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.78732571
Ewald energy TEWEN = 353059.68534054
-Hartree energ DENC = -403081.43219795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.65986491
PAW double counting = 62483.19521608 -60864.01662724
entropy T*S EENTRO = -0.00795661
eigenvalues EBANDS = -2428.49574210
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.67414336 eV
energy without entropy = -383.66618675 energy(sigma->0) = -383.67149116
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10814
total energy-change (2. order) :-0.3647226E+01 (-0.1454065E+00)
number of electron 674.0000009 magnetization 45.8358319
augmentation part 200.3634561 magnetization 30.5957592
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.081243 electrons x Angstroem
Tr[quadrupol] -14424.088761
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000193 eV
added-field ion interaction 2.138084 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10501E+01 rms(broyden)= 0.10501E+01
rms(prec ) = 0.12639E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7194
2.2197 1.3016 1.3016 0.7080 0.7080 0.7404 0.3927 0.3927 0.1230 0.2923
0.2563 0.1967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.79018358
Ewald energy TEWEN = 353059.68534054
-Hartree energ DENC = -403154.41566611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.08738666
PAW double counting = 62475.05269544 -60854.42584491
entropy T*S EENTRO = -0.00626945
eigenvalues EBANDS = -2350.03982874
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.32136968 eV
energy without entropy = -387.31510023 energy(sigma->0) = -387.31927986
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11084
total energy-change (2. order) :-0.4564982E+01 (-0.1387015E+00)
number of electron 674.0000009 magnetization 43.5954310
augmentation part 200.1824315 magnetization 28.9461489
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.076322 electrons x Angstroem
Tr[quadrupol] -14425.451607
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000170 eV
added-field ion interaction -3.602577 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94878E+00 rms(broyden)= 0.94876E+00
rms(prec ) = 0.11967E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7213
2.0339 2.0339 1.0617 0.7177 0.7177 0.7192 0.4348 0.4348 0.1230 0.3777
0.2642 0.2642 0.1944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.04954560
Ewald energy TEWEN = 353059.68534054
-Hartree energ DENC = -403200.38577688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.88986469
PAW double counting = 62476.45561726 -60855.46592760
entropy T*S EENTRO = -0.00534959
eigenvalues EBANDS = -2300.06029885
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.88635152 eV
energy without entropy = -391.88100193 energy(sigma->0) = -391.88456832
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10983
total energy-change (2. order) :-0.3016409E+01 (-0.9960710E-01)
number of electron 674.0000009 magnetization 41.6162847
augmentation part 200.2187149 magnetization 27.8774637
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.087070 electrons x Angstroem
Tr[quadrupol] -14425.490194
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000222 eV
added-field ion interaction -4.629488 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76711E+00 rms(broyden)= 0.76709E+00
rms(prec ) = 0.94076E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7229
2.1550 2.1550 0.7690 0.7690 0.8399 0.8399 0.5145 0.5145 0.3680 0.3680
0.1230 0.2804 0.2294 0.1945
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.02258306
Ewald energy TEWEN = 353059.68534054
-Hartree energ DENC = -403196.06947703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.62070942
PAW double counting = 62397.39530959 -60776.09209979
entropy T*S EENTRO = -0.00868478
eigenvalues EBANDS = -2304.40707460
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.90276027 eV
energy without entropy = -394.89407549 energy(sigma->0) = -394.89986534
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10836
total energy-change (2. order) :-0.2665797E+01 (-0.6233596E-01)
number of electron 674.0000009 magnetization 40.1002131
augmentation part 200.3456514 magnetization 27.1829275
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.010474 electrons x Angstroem
Tr[quadrupol] -14424.941234
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction -0.556881 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69509E+00 rms(broyden)= 0.69508E+00
rms(prec ) = 0.81340E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7201
2.4743 1.8848 0.8252 0.8252 0.8883 0.8883 0.5832 0.5832 0.3742 0.3742
0.1230 0.2832 0.2501 0.2501 0.1942
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.09540802
Ewald energy TEWEN = 353059.68534054
-Hartree energ DENC = -403172.14365195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.49969514
PAW double counting = 62318.61336757 -60697.18102674
entropy T*S EENTRO = -0.01634028
eigenvalues EBANDS = -2333.07198308
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.56855747 eV
energy without entropy = -397.55221719 energy(sigma->0) = -397.56311071
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10650
total energy-change (2. order) :-0.1716556E+01 (-0.3447476E-01)
number of electron 674.0000009 magnetization 37.6779581
augmentation part 200.4011855 magnetization 25.4521524
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.049150 electrons x Angstroem
Tr[quadrupol] -14424.513632
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000071 eV
added-field ion interaction 2.613270 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69114E+00 rms(broyden)= 0.69114E+00
rms(prec ) = 0.80683E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7409
2.7073 1.7683 1.0317 1.0317 0.8058 0.8058 0.7334 0.7334 0.4140 0.4140
0.1230 0.3465 0.2789 0.2559 0.1938 0.2109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.26549143
Ewald energy TEWEN = 353059.68534054
-Hartree energ DENC = -403157.37922321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.21616153
PAW double counting = 62286.54318282 -60665.15936342
entropy T*S EENTRO = -0.01711809
eigenvalues EBANDS = -2351.39021883
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.28511393 eV
energy without entropy = -399.26799583 energy(sigma->0) = -399.27940789
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11518
total energy-change (2. order) :-0.2131526E+01 (-0.6091653E-01)
number of electron 674.0000009 magnetization 33.1093055
augmentation part 200.4268928 magnetization 21.7670564
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.086903 electrons x Angstroem
Tr[quadrupol] -14424.210254
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000221 eV
added-field ion interaction 4.879883 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76982E+00 rms(broyden)= 0.76982E+00
rms(prec ) = 0.91240E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8118
3.0889 2.2777 1.4158 1.4158 0.7462 0.7462 0.6534 0.6534 0.6136 0.4037
0.4037 0.1230 0.3434 0.2775 0.2433 0.1946 0.2005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.53195479
Ewald energy TEWEN = 353059.68534054
-Hartree energ DENC = -403147.69383319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.76507113
PAW double counting = 62243.53871092 -60622.07395700
entropy T*S EENTRO = -0.01181596
eigenvalues EBANDS = -2364.10874474
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.41664019 eV
energy without entropy = -401.40482423 energy(sigma->0) = -401.41270154
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12715
total energy-change (2. order) :-0.3056026E+01 (-0.1618933E+00)
number of electron 674.0000009 magnetization 27.9318048
augmentation part 200.2906785 magnetization 18.3079849
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.030519 electrons x Angstroem
Tr[quadrupol] -14425.127643
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000027 eV
added-field ion interaction 1.531629 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61679E+00 rms(broyden)= 0.61678E+00
rms(prec ) = 0.69744E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9259
5.0062 2.2985 1.5812 1.5812 0.7662 0.7662 0.7224 0.6298 0.6298 0.5573
0.3929 0.3929 0.1230 0.3062 0.2758 0.2437 0.1940 0.1997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.18389472
Ewald energy TEWEN = 353059.68534054
-Hartree energ DENC = -403167.95015457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.73283432
PAW double counting = 62085.95885886 -60463.06564649
entropy T*S EENTRO = -0.01610096
eigenvalues EBANDS = -2342.95232594
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.47266622 eV
energy without entropy = -404.45656525 energy(sigma->0) = -404.46729923
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12884
total energy-change (2. order) :-0.3424589E+01 (-0.1457727E+00)
number of electron 674.0000009 magnetization 25.6665344
augmentation part 200.1472152 magnetization 18.0595402
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.053447 electrons x Angstroem
Tr[quadrupol] -14426.863809
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000084 eV
added-field ion interaction -1.406568 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51436E+00 rms(broyden)= 0.51434E+00
rms(prec ) = 0.53648E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9254
5.5922 2.3013 1.6125 1.6125 0.7723 0.7723 0.6518 0.6518 0.6311 0.6311
0.3928 0.3928 0.1230 0.2945 0.2805 0.2498 0.2264 0.1943 0.2003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.24564057
Ewald energy TEWEN = 353059.68534054
-Hartree energ DENC = -403199.36808884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.08289967
PAW double counting = 61962.03510452 -60338.29143914
entropy T*S EENTRO = -0.02318989
eigenvalues EBANDS = -2310.21415622
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.89725547 eV
energy without entropy = -407.87406558 energy(sigma->0) = -407.88952551
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11330
total energy-change (2. order) :-0.1727670E+01 (-0.2705010E-01)
number of electron 674.0000009 magnetization 24.9464001
augmentation part 200.1010804 magnetization 18.3585760
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.156835 electrons x Angstroem
Tr[quadrupol] -14427.747060
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000720 eV
added-field ion interaction -5.531268 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48626E+00 rms(broyden)= 0.48625E+00
rms(prec ) = 0.49815E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8851
5.6271 2.3096 1.6200 1.6200 0.7733 0.7733 0.6577 0.6577 0.6221 0.6221
0.3923 0.3923 0.1230 0.2849 0.2849 0.2505 0.2193 0.1944 0.2015 0.0759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.12030525
Ewald energy TEWEN = 353059.68534054
-Hartree energ DENC = -403214.93251158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.57685336
PAW double counting = 61920.63947633 -60296.73706826
entropy T*S EENTRO = -0.02865432
eigenvalues EBANDS = -2290.89929977
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.62492514 eV
energy without entropy = -409.59627082 energy(sigma->0) = -409.61537370
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10499
total energy-change (2. order) :-0.5403063E+00 (-0.4016239E-02)
number of electron 674.0000009 magnetization 24.9285695
augmentation part 200.0888019 magnetization 18.7032887
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.207952 electrons x Angstroem
Tr[quadrupol] -14428.055926
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001265 eV
added-field ion interaction -8.574938 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48336E+00 rms(broyden)= 0.48336E+00
rms(prec ) = 0.49526E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8713
5.5394 2.2652 1.5958 1.5958 0.7721 0.7721 0.5100 0.6436 0.6436 0.6563
0.6563 0.3977 0.3977 0.1230 0.3212 0.3212 0.2747 0.2423 0.1942 0.2004
0.1744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.07608931
Ewald energy TEWEN = 353059.68534054
-Hartree energ DENC = -403221.05321669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.10092029
PAW double counting = 61907.80125936 -60283.85040881
entropy T*S EENTRO = -0.02932279
eigenvalues EBANDS = -2281.84652594
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.16523142 eV
energy without entropy = -410.13590863 energy(sigma->0) = -410.15545715
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11272
total energy-change (2. order) :-0.2040515E-02 (-0.7850856E-03)
number of electron 674.0000009 magnetization 25.0341043
augmentation part 200.0874064 magnetization 18.8219929
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.213694 electrons x Angstroem
Tr[quadrupol] -14428.066584
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001336 eV
added-field ion interaction -9.449302 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48480E+00 rms(broyden)= 0.48480E+00
rms(prec ) = 0.49751E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8346
5.5321 2.2603 1.5951 1.5951 0.7720 0.7720 0.5605 0.6414 0.6414 0.6577
0.6577 0.3980 0.3980 0.1230 0.3229 0.3229 0.2748 0.2423 0.1943 0.2006
0.1775 0.0219
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.20165435
Ewald energy TEWEN = 353059.68534054
-Hartree energ DENC = -403221.20722928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.10123271
PAW double counting = 61907.43743221 -60283.48620287
entropy T*S EENTRO = -0.02932653
eigenvalues EBANDS = -2280.82080638
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.16727193 eV
energy without entropy = -410.13794540 energy(sigma->0) = -410.15749642
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10395
total energy-change (2. order) : 0.2882591E-01 (-0.1467076E-03)
number of electron 674.0000009 magnetization 26.5080035
augmentation part 200.0833646 magnetization 20.2407850
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.218518 electrons x Angstroem
Tr[quadrupol] -14428.013527
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001397 eV
added-field ion interaction -9.662633 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49351E+00 rms(broyden)= 0.49351E+00
rms(prec ) = 0.51156E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8674
5.6076 2.2737 1.4493 1.5656 1.5656 0.7791 0.7791 0.7363 0.6440 0.6440
0.5911 0.4116 0.4116 0.3194 0.3194 0.1230 0.3332 0.3332 0.2746 0.2425
0.1941 0.1998 0.1533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.98826254
Ewald energy TEWEN = 353059.68534054
-Hartree energ DENC = -403221.28389585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.14549048
PAW double counting = 61910.81719480 -60286.88372128
entropy T*S EENTRO = -0.02899380
eigenvalues EBANDS = -2280.52875678
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.13844602 eV
energy without entropy = -410.10945222 energy(sigma->0) = -410.12878142
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16919
total energy-change (2. order) : 0.3752713E+00 (-0.1238563E-01)
number of electron 674.0000009 magnetization 29.5532306
augmentation part 200.0822027 magnetization 22.1009378
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.285739 electrons x Angstroem
Tr[quadrupol] -14427.527728
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002389 eV
added-field ion interaction -12.635083 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55228E+00 rms(broyden)= 0.55228E+00
rms(prec ) = 0.61689E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9281
5.7702 3.0949 2.1671 1.5162 1.5162 0.7895 0.7895 0.8304 0.6678 0.6678
0.5912 0.4579 0.4579 0.3782 0.3782 0.1230 0.3649 0.3649 0.2931 0.2714
0.2430 0.1941 0.1996 0.1464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.01482077
Ewald energy TEWEN = 353059.68534054
-Hartree energ DENC = -403227.08770900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.84177706
PAW double counting = 61923.67993836 -60299.80632280
entropy T*S EENTRO = -0.01960765
eigenvalues EBANDS = -2272.02204533
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.76317473 eV
energy without entropy = -409.74356708 energy(sigma->0) = -409.75663885
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17782
total energy-change (2. order) : 0.1410453E+01 (-0.4981207E-01)
number of electron 674.0000009 magnetization 32.8765580
augmentation part 200.0762002 magnetization 23.8422329
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.350645 electrons x Angstroem
Tr[quadrupol] -14426.849243
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003597 eV
added-field ion interaction -15.505141 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75674E+00 rms(broyden)= 0.75673E+00
rms(prec ) = 0.89421E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9528
5.6668 4.4793 2.1235 1.4921 1.4921 0.7939 0.7939 0.8203 0.6766 0.6766
0.6495 0.5064 0.5064 0.3675 0.3675 0.3783 0.3783 0.1230 0.3004 0.2741
0.2431 0.1941 0.1997 0.1670 0.1490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.14355485
Ewald energy TEWEN = 353059.68534054
-Hartree energ DENC = -403239.12365390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.60827040
PAW double counting = 61999.35195626 -60376.06338491
entropy T*S EENTRO = -0.01645118
eigenvalues EBANDS = -2256.88898708
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.35272170 eV
energy without entropy = -408.33627052 energy(sigma->0) = -408.34723798
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17550
total energy-change (2. order) : 0.2558812E+01 (-0.6951405E-01)
number of electron 674.0000009 magnetization 29.6817633
augmentation part 200.1167238 magnetization 19.2709157
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.332764 electrons x Angstroem
Tr[quadrupol] -14426.590566
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003240 eV
added-field ion interaction -7.764539 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91264E+00 rms(broyden)= 0.91263E+00
rms(prec ) = 0.10802E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8880
6.2109 2.5704 2.1069 1.4964 1.4964 0.7878 0.7878 0.5534 0.8804 0.7195
0.7195 0.5528 0.5528 0.4464 0.4464 0.3677 0.3677 0.1230 0.3580 0.3002
0.2734 0.2430 0.1996 0.1941 0.1858 0.1473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.88451402
Ewald energy TEWEN = 353059.68534054
-Hartree energ DENC = -403250.09440182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.22120092
PAW double counting = 62076.90949074 -60454.18980997
entropy T*S EENTRO = -0.01539278
eigenvalues EBANDS = -2253.14548468
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.79390971 eV
energy without entropy = -405.77851693 energy(sigma->0) = -405.78877878
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17183
total energy-change (2. order) :-0.1388958E+01 (-0.5557147E-01)
number of electron 674.0000009 magnetization 18.5780117
augmentation part 200.0755947 magnetization 9.3603761
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.317294 electrons x Angstroem
Tr[quadrupol] -14427.530910
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002945 eV
added-field ion interaction -4.563497 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74513E+00 rms(broyden)= 0.74513E+00
rms(prec ) = 0.86554E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9687
8.2650 2.1355 1.6905 1.6905 1.5703 1.5703 0.7763 0.7763 0.8439 0.8439
0.7907 0.6499 0.6499 0.4158 0.4158 0.3684 0.3684 0.3767 0.1230 0.2982
0.2982 0.2696 0.2428 0.1996 0.1941 0.1854 0.1469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.08585059
Ewald energy TEWEN = 353059.68534054
-Hartree energ DENC = -403245.40299495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.79524890
PAW double counting = 62020.02749663 -60397.00636106
entropy T*S EENTRO = -0.01396538
eigenvalues EBANDS = -2261.30411600
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.18286742 eV
energy without entropy = -407.16890204 energy(sigma->0) = -407.17821229
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17918
total energy-change (2. order) :-0.4093835E+01 (-0.2660009E+00)
number of electron 674.0000009 magnetization 18.6152074
augmentation part 199.3448999 magnetization 14.4851879
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.548401 electrons x Angstroem
Tr[quadrupol] -14431.593383
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008798 eV
added-field ion interaction -9.523622 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97496E+00 rms(broyden)= 0.97245E+00
rms(prec ) = 0.11125E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9306
8.2263 2.1237 1.6651 1.6651 1.5471 1.5471 0.7760 0.7760 0.8560 0.8560
0.7639 0.6540 0.6540 0.4161 0.4161 0.3702 0.3702 0.3734 0.1230 0.2987
0.2987 0.2696 0.2428 0.0427 0.1996 0.1941 0.1850 0.1469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.11987235
Ewald energy TEWEN = 353059.68534054
-Hartree energ DENC = -403258.08596359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.73430549
PAW double counting = 61820.13687679 -60196.37333098
entropy T*S EENTRO = -0.02700510
eigenvalues EBANDS = -2244.41743113
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.27670230 eV
energy without entropy = -411.24969721 energy(sigma->0) = -411.26770060
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13800
total energy-change (2. order) :-0.1197974E+01 (-0.3274840E-02)
number of electron 674.0000009 magnetization 18.1717931
augmentation part 199.3231892 magnetization 14.0357926
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.573797 electrons x Angstroem
Tr[quadrupol] -14430.441375
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009632 eV
added-field ion interaction -35.644693 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97478E+00 rms(broyden)= 0.97468E+00
rms(prec ) = 0.11213E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8997
8.2105 2.1302 1.6537 1.6537 1.5421 1.5421 0.7761 0.7761 0.8525 0.8525
0.7773 0.6528 0.6528 0.4162 0.4162 0.3705 0.3705 0.3748 0.1230 0.2984
0.2984 0.2694 0.2428 0.0808 0.1996 0.1941 0.1851 0.1469 0.0314
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.99796741
Ewald energy TEWEN = 353059.68534054
-Hartree energ DENC = -403258.74912126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.55450048
PAW double counting = 61821.22732831 -60197.51197597
entropy T*S EENTRO = -0.02800623
eigenvalues EBANDS = -2217.60134299
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.47467640 eV
energy without entropy = -412.44667018 energy(sigma->0) = -412.46534099
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12273
total energy-change (2. order) :-0.4093198E-01 (-0.7202285E-03)
number of electron 674.0000009 magnetization 17.3985253
augmentation part 199.2889651 magnetization 13.5151990
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.596542 electrons x Angstroem
Tr[quadrupol] -14429.824124
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010411 eV
added-field ion interaction -51.296546 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99560E+00 rms(broyden)= 0.99560E+00
rms(prec ) = 0.11635E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8914
8.3132 2.1142 1.7302 1.7302 1.5410 1.5410 0.7759 0.7759 0.8555 0.8555
0.7664 0.6549 0.6549 0.4201 0.4201 0.3705 0.3705 0.1916 0.1916 0.3746
0.1230 0.2965 0.2965 0.2683 0.2428 0.1995 0.1941 0.1873 0.1467 0.1412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1302.34533562
Ewald energy TEWEN = 353059.68534054
-Hartree energ DENC = -403262.21891159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.59891462
PAW double counting = 61833.94184321 -60210.16459872
entropy T*S EENTRO = -0.02355386
eigenvalues EBANDS = -2198.63061152
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.51560838 eV
energy without entropy = -412.49205452 energy(sigma->0) = -412.50775710
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13655
total energy-change (2. order) : 0.2789870E+00 (-0.1568689E-02)
number of electron 674.0000009 magnetization 16.4223284
augmentation part 199.2486684 magnetization 12.9134038
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.611012 electrons x Angstroem
Tr[quadrupol] -14429.459685
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010922 eV
added-field ion interaction -59.832984 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10135E+01 rms(broyden)= 0.10135E+01
rms(prec ) = 0.12017E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8835
8.3947 2.1030 1.8328 1.8328 1.5416 1.5416 0.7762 0.7762 0.8481 0.8481
0.7688 0.6572 0.6572 0.2814 0.2814 0.4216 0.4216 0.3724 0.3724 0.3767
0.1230 0.2979 0.2979 0.2692 0.2428 0.1996 0.1941 0.1846 0.1469 0.1634
0.1634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1293.80838672
Ewald energy TEWEN = 353059.68534054
-Hartree energ DENC = -403265.82416844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.92450036
PAW double counting = 61853.39771370 -60229.53734606
entropy T*S EENTRO = -0.01811061
eigenvalues EBANDS = -2186.62357090
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.23662137 eV
energy without entropy = -412.21851076 energy(sigma->0) = -412.23058450
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14126
total energy-change (2. order) : 0.4221966E+00 (-0.1928890E-02)
number of electron 674.0000009 magnetization 15.4615134
augmentation part 199.2094195 magnetization 12.3813092
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 -0.626547 electrons x Angstroem
Tr[quadrupol] -14429.242966
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011485 eV
added-field ion interaction -65.093021 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10324E+01 rms(broyden)= 0.10324E+01
rms(prec ) = 0.12494E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8829
8.5207 2.0949 1.9950 1.9950 1.5457 1.5457 0.7773 0.7773 0.8315 0.8315
0.7832 0.6588 0.6588 0.3645 0.3645 0.4204 0.4204 0.3733 0.3733 0.3795
0.1230 0.2137 0.2137 0.2995 0.2995 0.2698 0.2428 0.1941 0.1996 0.1853
0.1470 0.1532
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1288.54778685
Ewald energy TEWEN = 353059.68534054
-Hartree energ DENC = -403267.25257304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.36552047
PAW double counting = 61874.02290110 -60250.05362627
entropy T*S EENTRO = -0.01137123
eigenvalues EBANDS = -2180.06903653
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.81442479 eV
energy without entropy = -411.80305356 energy(sigma->0) = -411.81063438
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13095
total energy-change (2. order) : 0.3240592E+00 (-0.1160645E-02)
number of electron 674.0000009 magnetization 13.5479911
augmentation part 199.1909377 magnetization 10.8479651
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 -0.630803 electrons x Angstroem
Tr[quadrupol] -14429.093789
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011641 eV
added-field ion interaction -67.417249 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10397E+01 rms(broyden)= 0.10397E+01
rms(prec ) = 0.12732E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8935
8.7820 2.2434 2.2434 2.0869 1.5578 1.5578 0.7793 0.7793 0.8069 0.8069
0.8083 0.6547 0.6547 0.4426 0.4426 0.4180 0.4180 0.3644 0.3644 0.2936
0.2936 0.3832 0.1230 0.2989 0.2989 0.2695 0.2428 0.1995 0.1941 0.1877
0.1469 0.1714 0.1714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1286.22340231
Ewald energy TEWEN = 353059.68534054
-Hartree energ DENC = -403265.65378650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.64683050
PAW double counting = 61882.59378522 -60258.51029868
entropy T*S EENTRO = -0.00670131
eigenvalues EBANDS = -2179.41957101
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.49036562 eV
energy without entropy = -411.48366430 energy(sigma->0) = -411.48813185
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14683
total energy-change (2. order) : 0.2604615E+00 (-0.3046341E-02)
number of electron 674.0000009 magnetization 10.1517276
augmentation part 199.1803723 magnetization 8.0870974
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.671333 electrons x Angstroem
Tr[quadrupol] -14430.002698
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013185 eV
added-field ion interaction -51.718759 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10405E+01 rms(broyden)= 0.10405E+01
rms(prec ) = 0.13000E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9377
9.3312 2.6411 2.6411 2.1011 1.5855 1.5855 0.8563 0.8563 0.7730 0.7730
0.7093 0.7093 0.7815 0.5970 0.5970 0.3743 0.3743 0.4156 0.4156 0.3990
0.3589 0.3589 0.1230 0.2679 0.2679 0.3108 0.2862 0.2682 0.2429 0.1997
0.1941 0.1828 0.1470 0.1580
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1301.92034868
Ewald energy TEWEN = 353059.68534054
-Hartree energ DENC = -403259.88100121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.82516729
PAW double counting = 61883.58781289 -60259.27827404
entropy T*S EENTRO = 0.00000692
eigenvalues EBANDS = -2201.03993853
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.22990414 eV
energy without entropy = -411.22991106 energy(sigma->0) = -411.22990644
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16779
total energy-change (2. order) : 0.1778445E+00 (-0.1033234E-01)
number of electron 674.0000009 magnetization 3.9957695
augmentation part 199.9295927 magnetization 2.6177011
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.585887 electrons x Angstroem
Tr[quadrupol] -14430.773719
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010042 eV
added-field ion interaction -36.395747 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49942E+00 rms(broyden)= 0.49461E+00
rms(prec ) = 0.54833E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0499
13.4905 2.3260 2.3260 2.0926 1.7576 1.7576 1.0609 1.0609 0.8142 0.8142
0.7617 0.7617 0.6555 0.6555 0.5959 0.5959 0.3765 0.3765 0.4086 0.4086
0.3470 0.3470 0.1230 0.3187 0.3187 0.2711 0.2711 0.2722 0.2590 0.2428
0.1997 0.1941 0.1824 0.1469 0.1566
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.24650345
Ewald energy TEWEN = 353059.68534054
-Hartree energ DENC = -403247.06319048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.70432685
PAW double counting = 61882.74026087 -60258.02595547
entropy T*S EENTRO = 0.01655734
eigenvalues EBANDS = -2229.30653610
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.05205969 eV
energy without entropy = -411.06861703 energy(sigma->0) = -411.05757880
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17810
total energy-change (2. order) :-0.1915722E+01 (-0.4008197E-01)
number of electron 674.0000009 magnetization 4.8225499
augmentation part 199.7212124 magnetization 3.6040716
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.630611 electrons x Angstroem
Tr[quadrupol] -14433.656258
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011634 eV
added-field ion interaction -31.647942 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67791E+00 rms(broyden)= 0.67676E+00
rms(prec ) = 0.74600E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0240
13.5109 2.3079 2.3079 2.1022 1.7689 1.7689 1.0522 1.0522 0.8261 0.8261
0.7617 0.7617 0.6600 0.6600 0.5911 0.5911 0.3758 0.3758 0.4109 0.4109
0.3547 0.3547 0.3205 0.3205 0.2764 0.2764 0.1230 0.2722 0.2581 0.2428
0.1997 0.1941 0.1824 0.0616 0.1469 0.1572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.99271616
Ewald energy TEWEN = 353059.68534054
-Hartree energ DENC = -403250.96058415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.49519748
PAW double counting = 61764.33954580 -60139.60098358
entropy T*S EENTRO = 0.01693485
eigenvalues EBANDS = -2229.88658201
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.96778160 eV
energy without entropy = -412.98471645 energy(sigma->0) = -412.97342655
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13263
total energy-change (2. order) :-0.6132032E+00 (-0.2014157E-02)
number of electron 674.0000009 magnetization 5.1207063
augmentation part 199.6878931 magnetization 3.7852704
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.633406 electrons x Angstroem
Tr[quadrupol] -14433.720997
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011737 eV
added-field ion interaction -28.008496 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64991E+00 rms(broyden)= 0.64983E+00
rms(prec ) = 0.71732E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0138
13.6955 2.3332 2.3332 2.1194 1.7441 1.7441 1.0589 1.0589 0.8498 0.8498
0.7610 0.7610 0.6586 0.6586 0.5821 0.5821 0.3753 0.3753 0.4102 0.4102
0.3535 0.3535 0.2487 0.2487 0.1230 0.3172 0.3172 0.2672 0.2672 0.2723
0.2593 0.2428 0.1941 0.1997 0.1824 0.1469 0.1565
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.63205944
Ewald energy TEWEN = 353059.68534054
-Hartree energ DENC = -403250.76846348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.95880373
PAW double counting = 61767.98308732 -60143.37377503
entropy T*S EENTRO = 0.01797721
eigenvalues EBANDS = -2233.66664786
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.58098482 eV
energy without entropy = -413.59896203 energy(sigma->0) = -413.58697722
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12084
total energy-change (2. order) :-0.2779553E+00 (-0.1162692E-02)
number of electron 674.0000009 magnetization 4.6990408
augmentation part 199.6995585 magnetization 3.3307076
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.643074 electrons x Angstroem
Tr[quadrupol] -14433.783155
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012098 eV
added-field ion interaction -26.517311 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62747E+00 rms(broyden)= 0.62746E+00
rms(prec ) = 0.69357E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0684
15.6367 2.2493 2.2493 2.1595 1.7649 1.7649 1.1236 1.1236 0.9637 0.9637
0.7600 0.7600 0.6602 0.6602 0.5913 0.5913 0.5728 0.5728 0.3808 0.3808
0.4086 0.4086 0.3425 0.3425 0.1230 0.3225 0.3225 0.2671 0.2671 0.2737
0.2623 0.2428 0.1941 0.1996 0.2069 0.1826 0.1469 0.1561
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.12288291
Ewald energy TEWEN = 353059.68534054
-Hartree energ DENC = -403249.02703579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.72108044
PAW double counting = 61764.10036610 -60139.64148257
entropy T*S EENTRO = 0.01863270
eigenvalues EBANDS = -2236.78935776
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.85894011 eV
energy without entropy = -413.87757281 energy(sigma->0) = -413.86515101
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16859
total energy-change (2. order) :-0.7779390E+00 (-0.1866500E-01)
number of electron 674.0000009 magnetization 4.3811966
augmentation part 199.8044917 magnetization 3.0596015
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.624891 electrons x Angstroem
Tr[quadrupol] -14433.027941
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011424 eV
added-field ion interaction -40.683137 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55746E+00 rms(broyden)= 0.55746E+00
rms(prec ) = 0.64179E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1420
18.2502 2.4056 2.4056 2.0573 1.9131 1.9131 1.3546 1.3546 0.7820 0.7820
0.7626 0.7626 0.7814 0.7814 0.6712 0.6712 0.3800 0.3800 0.5932 0.5406
0.4092 0.4092 0.4142 0.3354 0.3354 0.1230 0.3197 0.2659 0.2659 0.2699
0.2702 0.2702 0.2430 0.1997 0.1941 0.1469 0.1824 0.1845 0.1563
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1312.95773183
Ewald energy TEWEN = 353059.68534054
-Hartree energ DENC = -403232.94980363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.88897968
PAW double counting = 61737.80190719 -60114.11654862
entropy T*S EENTRO = 0.01948980
eigenvalues EBANDS = -2237.87460920
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.63687910 eV
energy without entropy = -414.65636889 energy(sigma->0) = -414.64337570
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16574
total energy-change (2. order) :-0.2590540E-02 (-0.1400315E-01)
number of electron 674.0000009 magnetization 4.9986601
augmentation part 199.8474680 magnetization 3.7495067
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.601758 electrons x Angstroem
Tr[quadrupol] -14432.749308
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010594 eV
added-field ion interaction -42.767951 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49607E+00 rms(broyden)= 0.49607E+00
rms(prec ) = 0.58901E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1439
18.5789 2.6683 2.6683 1.9881 1.7962 1.7962 1.4678 1.4678 0.7799 0.7799
0.7658 0.7658 0.8122 0.8122 0.6500 0.6500 0.6930 0.3798 0.3798 0.5016
0.5016 0.4006 0.4006 0.3307 0.3307 0.1230 0.3263 0.3159 0.3081 0.2553
0.2553 0.2709 0.2431 0.2397 0.1997 0.1941 0.1469 0.1824 0.1754 0.1562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1310.87374804
Ewald energy TEWEN = 353059.68534054
-Hartree energ DENC = -403217.72667068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.69436691
PAW double counting = 61765.17301237 -60142.44334572
entropy T*S EENTRO = 0.01863056
eigenvalues EBANDS = -2249.86518497
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.63946964 eV
energy without entropy = -414.65810020 energy(sigma->0) = -414.64567982
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15092
total energy-change (2. order) :-0.2391795E+00 (-0.4299906E-02)
number of electron 674.0000009 magnetization 3.7111064
augmentation part 199.8033410 magnetization 2.4135883
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.603664 electrons x Angstroem
Tr[quadrupol] -14432.316090
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010661 eV
added-field ion interaction -44.704521 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45504E+00 rms(broyden)= 0.45504E+00
rms(prec ) = 0.52967E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1991
20.7830 2.8862 2.8862 1.9156 1.5659 1.5659 1.6440 1.6440 0.9890 0.9890
0.8199 0.8199 0.7533 0.7533 0.6515 0.6515 0.6571 0.5874 0.5874 0.3797
0.3797 0.4077 0.4077 0.4126 0.3373 0.3373 0.1230 0.3154 0.3154 0.2619
0.2619 0.2782 0.2682 0.2428 0.2312 0.1997 0.1941 0.1825 0.1469 0.1562
0.1733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1308.93711022
Ewald energy TEWEN = 353059.68534054
-Hartree energ DENC = -403215.41291347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.42839654
PAW double counting = 61811.91331141 -60189.60494382
entropy T*S EENTRO = 0.01947537
eigenvalues EBANDS = -2249.79505924
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.87864914 eV
energy without entropy = -414.89812451 energy(sigma->0) = -414.88514093
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15285
total energy-change (2. order) :-0.2436306E+00 (-0.5552923E-02)
number of electron 674.0000009 magnetization 2.6416318
augmentation part 199.7698514 magnetization 1.4867979
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.613422 electrons x Angstroem
Tr[quadrupol] -14431.956131
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011008 eV
added-field ion interaction -41.766648 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37653E+00 rms(broyden)= 0.37653E+00
rms(prec ) = 0.44108E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2214
22.2367 2.8031 2.8031 1.9159 1.9159 1.5353 1.5353 1.5487 1.1330 1.1330
0.8328 0.8328 0.7523 0.7523 0.6254 0.6254 0.6419 0.6419 0.3798 0.3798
0.5401 0.5401 0.4084 0.4084 0.3356 0.3356 0.1230 0.3737 0.2600 0.2600
0.3139 0.2899 0.2899 0.2702 0.2429 0.2285 0.1997 0.1941 0.1825 0.1469
0.1562 0.1734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1311.87463619
Ewald energy TEWEN = 353059.68534054
-Hartree energ DENC = -403203.82913281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.05362120
PAW double counting = 61856.53638558 -60234.48205255
entropy T*S EENTRO = 0.01519712
eigenvalues EBANDS = -2263.92690832
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.12227973 eV
energy without entropy = -415.13747685 energy(sigma->0) = -415.12734544
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14140
total energy-change (2. order) :-0.1095150E+00 (-0.2965094E-02)
number of electron 674.0000009 magnetization 2.5096255
augmentation part 199.8420302 magnetization 1.6876147
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.586403 electrons x Angstroem
Tr[quadrupol] -14431.441766
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010060 eV
added-field ion interaction -38.177399 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27923E+00 rms(broyden)= 0.27898E+00
rms(prec ) = 0.33341E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2054
21.9046 2.8495 2.8495 2.0329 2.0329 1.4772 1.4772 1.4183 1.2972 1.2972
0.8287 0.8287 0.7542 0.7542 0.7255 0.7255 0.5862 0.5862 0.3798 0.3798
0.5108 0.5108 0.4921 0.4032 0.4032 0.3353 0.3353 0.1230 0.3449 0.3152
0.2604 0.2604 0.2930 0.2708 0.2637 0.2429 0.2306 0.1997 0.1941 0.1825
0.1469 0.1562 0.1733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.46483307
Ewald energy TEWEN = 353059.68534054
-Hartree energ DENC = -403188.14252198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.79027202
PAW double counting = 61892.68884945 -60270.79963053
entropy T*S EENTRO = 0.00401739
eigenvalues EBANDS = -2282.87358805
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.23179478 eV
energy without entropy = -415.23581218 energy(sigma->0) = -415.23313391
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13073
total energy-change (2. order) :-0.5294577E-01 (-0.1880542E-02)
number of electron 674.0000009 magnetization 2.3981556
augmentation part 200.1214154 magnetization 2.2537675
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.567879 electrons x Angstroem
Tr[quadrupol] -14430.941306
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009435 eV
added-field ion interaction -36.971406 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36825E+00 rms(broyden)= 0.36590E+00
rms(prec ) = 0.37787E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1776
21.8505 2.8302 2.8302 2.0425 2.0425 1.4685 1.4685 1.4183 1.3217 1.3217
0.8262 0.8262 0.7548 0.7548 0.7343 0.7343 0.5762 0.5762 0.3798 0.3798
0.4941 0.4941 0.4976 0.4019 0.4019 0.3360 0.3360 0.3464 0.1230 0.0588
0.3165 0.2607 0.2607 0.2910 0.2704 0.2586 0.2429 0.2332 0.1941 0.1997
0.1825 0.1469 0.1562 0.1732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1316.67145161
Ewald energy TEWEN = 353059.68534054
-Hartree energ DENC = -403179.59279930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.82441140
PAW double counting = 61916.53388488 -60294.66668170
entropy T*S EENTRO = -0.00064537
eigenvalues EBANDS = -2292.69033592
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.28474055 eV
energy without entropy = -415.28409518 energy(sigma->0) = -415.28452543
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11209
total energy-change (2. order) : 0.1124559E+00 (-0.6715021E-03)
number of electron 674.0000009 magnetization 4.9610889
augmentation part 200.1229436 magnetization 4.8310396
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.575148 electrons x Angstroem
Tr[quadrupol] -14431.002451
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009678 eV
added-field ion interaction -35.728583 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35041E+00 rms(broyden)= 0.35031E+00
rms(prec ) = 0.36660E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0800
17.9220 2.4533 2.4533 1.6528 1.6528 1.3614 1.3614 1.1669 1.1669 0.9489
0.9489 0.5654 0.5654 0.3455 0.3455 0.6854 0.6854 0.6209 0.6209 0.5828
0.1046 0.1046 0.4351 0.3918 0.3918 0.3303 0.3303 0.3198 0.3198 0.2766
0.2766 0.2470 0.2436 0.2407 0.1560 0.1999 0.1937 0.1729 0.1756 0.1850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.91403207
Ewald energy TEWEN = 353059.68534054
-Hartree energ DENC = -403179.48997819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.96449244
PAW double counting = 61915.51637736 -60293.60832207
entropy T*S EENTRO = -0.00075368
eigenvalues EBANDS = -2294.10410646
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.17228465 eV
energy without entropy = -415.17153098 energy(sigma->0) = -415.17203343
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16486
total energy-change (2. order) : 0.1475679E+00 (-0.7785860E-02)
number of electron 674.0000009 magnetization 4.9251933
augmentation part 200.0789752 magnetization 4.2486179
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.501909 electrons x Angstroem
Tr[quadrupol] -14429.814358
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007370 eV
added-field ion interaction -31.178957 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37731E+00 rms(broyden)= 0.37730E+00
rms(prec ) = 0.43435E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0576
17.8721 2.4666 2.4666 1.6462 1.6462 1.3053 1.3053 1.0337 1.0337 1.1627
1.1627 0.5105 0.5105 0.7204 0.7204 0.6213 0.6213 0.5893 0.4104 0.4104
0.0184 0.4068 0.4068 0.3600 0.3600 0.1603 0.1603 0.3714 0.1385 0.3182
0.2998 0.1585 0.2496 0.2496 0.2582 0.2335 0.2430 0.1733 0.1999 0.1940
0.1863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.46596588
Ewald energy TEWEN = 353059.68534054
-Hartree energ DENC = -403165.26164696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.29434008
PAW double counting = 61981.00722541 -60359.41653691
entropy T*S EENTRO = 0.00306470
eigenvalues EBANDS = -2312.75310282
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.02471677 eV
energy without entropy = -415.02778147 energy(sigma->0) = -415.02573834
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10778
total energy-change (2. order) : 0.1580510E+00 (-0.5180249E-04)
number of electron 674.0000009 magnetization 5.2797449
augmentation part 200.0804618 magnetization 4.6070213
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.509680 electrons x Angstroem
Tr[quadrupol] -14430.115183
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007600 eV
added-field ion interaction -27.099580 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37765E+00 rms(broyden)= 0.37765E+00
rms(prec ) = 0.43779E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0375
17.6376 2.4176 2.4176 1.7297 1.7297 1.2563 1.2563 1.0253 1.0253 1.1624
1.1624 0.5388 0.5388 0.7457 0.7457 0.5624 0.5624 0.5369 0.5369 0.5973
0.0580 0.0580 0.1836 0.1836 0.4151 0.4151 0.4209 0.3465 0.3465 0.3192
0.3092 0.2753 0.2574 0.2432 0.2371 0.2371 0.1564 0.1724 0.1747 0.1997
0.1934 0.1858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.54511314
Ewald energy TEWEN = 353059.68534054
-Hartree energ DENC = -403164.85095345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.45301089
PAW double counting = 61980.62055591 -60359.02636875
entropy T*S EENTRO = 0.00299894
eigenvalues EBANDS = -2317.24699629
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.86666575 eV
energy without entropy = -414.86966469 energy(sigma->0) = -414.86766540
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11137
total energy-change (2. order) : 0.7338565E-01 (-0.1282260E-03)
number of electron 674.0000009 magnetization 5.0804915
augmentation part 200.0843625 magnetization 4.3447402
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.493290 electrons x Angstroem
Tr[quadrupol] -14430.191940
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007119 eV
added-field ion interaction -24.756346 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36162E+00 rms(broyden)= 0.36162E+00
rms(prec ) = 0.40148E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0469
18.1436 2.4935 2.4935 1.5626 1.5626 1.3957 1.3957 1.1199 1.1199 0.9797
0.9797 0.7510 0.7510 0.6496 0.6496 0.7309 0.7309 0.6003 0.5316 0.5316
0.2308 0.2308 0.4219 0.4219 0.4244 0.1371 0.1371 0.3496 0.3496 0.3147
0.3147 0.2789 0.2586 0.2432 0.2361 0.2361 0.1543 0.1994 0.1929 0.1812
0.1812 0.1737 0.1741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.88882810
Ewald energy TEWEN = 353059.68534054
-Hartree energ DENC = -403164.19369461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.49524639
PAW double counting = 61980.44326836 -60358.89522733
entropy T*S EENTRO = 0.00493603
eigenvalues EBANDS = -2320.17261090
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.79328010 eV
energy without entropy = -414.79821613 energy(sigma->0) = -414.79492544
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11901
total energy-change (2. order) :-0.9378253E-01 (-0.2009059E-03)
number of electron 674.0000009 magnetization 3.6999131
augmentation part 200.0942938 magnetization 3.0041281
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.455543 electrons x Angstroem
Tr[quadrupol] -14429.955902
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006071 eV
added-field ion interaction -25.580327 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33806E+00 rms(broyden)= 0.33806E+00
rms(prec ) = 0.35899E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0906
19.8389 2.5889 2.5889 1.8313 1.8313 1.0600 1.0600 1.2428 1.2428 0.9304
0.9304 0.9870 0.9870 0.6423 0.6423 0.7480 0.7480 0.2655 0.2655 0.6263
0.5810 0.5810 0.4517 0.4517 0.4230 0.1300 0.1300 0.3399 0.3399 0.2812
0.2812 0.3127 0.3127 0.1551 0.2630 0.2442 0.2442 0.2434 0.2371 0.1698
0.1736 0.2002 0.1939 0.1863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.06589430
Ewald energy TEWEN = 353059.68534054
-Hartree energ DENC = -403159.03767622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.36243983
PAW double counting = 61980.72976853 -60359.20456972
entropy T*S EENTRO = 0.00445497
eigenvalues EBANDS = -2324.44334817
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.88706263 eV
energy without entropy = -414.89151759 energy(sigma->0) = -414.88854762
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16412
total energy-change (2. order) :-0.1984340E+00 (-0.3110560E-02)
number of electron 674.0000009 magnetization 2.3426607
augmentation part 200.1450051 magnetization 1.8928059
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.361963 electrons x Angstroem
Tr[quadrupol] -14429.444148
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003833 eV
added-field ion interaction -21.405442 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26368E+00 rms(broyden)= 0.26368E+00
rms(prec ) = 0.26806E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9322
12.4714 2.0881 2.0881 2.0813 2.0813 1.8630 1.0089 1.0089 1.0341 1.0341
0.6984 0.6984 0.3337 0.3337 0.6665 0.6665 0.5799 0.5799 0.0777 0.0777
0.4549 0.4549 0.4618 0.4618 0.3628 0.3628 0.2302 0.2302 0.3252 0.1569
0.1733 0.1830 0.1830 0.2051 0.2107 0.3030 0.2821 0.2753 0.2448 0.2548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.24301772
Ewald energy TEWEN = 353059.68534054
-Hartree energ DENC = -403135.45370490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.08101109
PAW double counting = 61972.00276026 -60350.46753815
entropy T*S EENTRO = 0.00100778
eigenvalues EBANDS = -2352.12802426
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.08549662 eV
energy without entropy = -415.08650440 energy(sigma->0) = -415.08583255
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16996
total energy-change (2. order) :-0.3628922E+00 (-0.5983784E-02)
number of electron 674.0000009 magnetization 1.5058516
augmentation part 200.2052403 magnetization 1.2716788
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.265968 electrons x Angstroem
Tr[quadrupol] -14428.656173
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002070 eV
added-field ion interaction -16.522136 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20726E+00 rms(broyden)= 0.20726E+00
rms(prec ) = 0.24373E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9547
13.3674 2.4985 2.1520 2.1520 1.7311 1.7311 1.0100 1.0100 1.1421 1.1421
0.7923 0.7923 0.6733 0.6733 0.3518 0.3518 0.5880 0.5880 0.5496 0.5496
0.0826 0.0826 0.4202 0.4202 0.3870 0.3526 0.3526 0.2158 0.2158 0.3290
0.2933 0.1569 0.1733 0.1835 0.1835 0.2028 0.2159 0.2668 0.2668 0.2514
0.2465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.12808668
Ewald energy TEWEN = 353059.68534054
-Hartree energ DENC = -403103.71620691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.67315904
PAW double counting = 61957.98306776 -60336.45501741
entropy T*S EENTRO = -0.00043760
eigenvalues EBANDS = -2388.69701424
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.44838883 eV
energy without entropy = -415.44795122 energy(sigma->0) = -415.44824296
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15867
total energy-change (2. order) :-0.3603039E+00 (-0.2547660E-02)
number of electron 674.0000009 magnetization 0.7463379
augmentation part 200.2371811 magnetization 0.6471057
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.259942 electrons x Angstroem
Tr[quadrupol] -14428.174918
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001977 eV
added-field ion interaction -16.147789 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16057E+00 rms(broyden)= 0.16057E+00
rms(prec ) = 0.19182E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9630
13.8700 2.5401 2.2532 2.2532 1.5112 1.5112 1.0228 1.0228 1.2099 1.2099
0.9849 0.9849 0.6764 0.6764 0.3196 0.3196 0.6019 0.6019 0.5622 0.5622
0.0869 0.0869 0.4643 0.3935 0.3935 0.3974 0.3632 0.3632 0.2267 0.2267
0.3248 0.1569 0.1733 0.1869 0.1869 0.2033 0.2033 0.2951 0.2420 0.2626
0.2626 0.2521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.50252658
Ewald energy TEWEN = 353059.68534054
-Hartree energ DENC = -403086.65828261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.26525451
PAW double counting = 61942.29552970 -60320.79532271
entropy T*S EENTRO = -0.00071912
eigenvalues EBANDS = -2406.05365292
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.80869272 eV
energy without entropy = -415.80797361 energy(sigma->0) = -415.80845302
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15321
total energy-change (2. order) :-0.1853249E+00 (-0.1523254E-02)
number of electron 674.0000009 magnetization 0.7681826
augmentation part 200.2708393 magnetization 0.8050811
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.242938 electrons x Angstroem
Tr[quadrupol] -14427.750748
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001727 eV
added-field ion interaction -15.091499 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14713E+00 rms(broyden)= 0.14713E+00
rms(prec ) = 0.18449E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9691
13.9846 2.5740 2.2722 2.2722 1.5213 1.4535 1.4535 1.0161 1.0161 1.2329
1.2329 1.0712 0.6528 0.6528 0.3398 0.3398 0.6354 0.6354 0.5778 0.5778
0.5485 0.4133 0.4133 0.0894 0.0894 0.4031 0.3599 0.3599 0.2091 0.2091
0.3270 0.3194 0.1568 0.1733 0.1867 0.1867 0.2058 0.2058 0.2783 0.2783
0.2417 0.2530 0.2530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.55906712
Ewald energy TEWEN = 353059.68534054
-Hartree energ DENC = -403070.93524802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.01942363
PAW double counting = 61925.49166837 -60303.99037651
entropy T*S EENTRO = -0.00038656
eigenvalues EBANDS = -2422.77413956
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.99401766 eV
energy without entropy = -415.99363110 energy(sigma->0) = -415.99388881
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14790
total energy-change (2. order) :-0.3333212E+00 (-0.1313785E-02)
number of electron 674.0000009 magnetization 1.0151851
augmentation part 200.2855290 magnetization 1.0284940
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.257788 electrons x Angstroem
Tr[quadrupol] -14427.350778
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001944 eV
added-field ion interaction -15.244807 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11703E+00 rms(broyden)= 0.11703E+00
rms(prec ) = 0.14855E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9760
14.0251 2.6322 2.2826 2.2826 1.7927 1.7927 1.0232 1.0232 1.3851 1.1751
1.1751 1.1572 0.6701 0.6701 0.3732 0.3732 0.6898 0.6898 0.5931 0.5931
0.5054 0.5054 0.0970 0.0970 0.4064 0.4064 0.1944 0.1944 0.3812 0.3527
0.3527 0.3345 0.1568 0.1733 0.1849 0.1900 0.2070 0.2070 0.2906 0.2793
0.2793 0.2417 0.2534 0.2534
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.40554123
Ewald energy TEWEN = 353059.68534054
-Hartree energ DENC = -403060.74491414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.64260235
PAW double counting = 61907.33521263 -60285.88881246
entropy T*S EENTRO = -0.00039812
eigenvalues EBANDS = -2432.71254423
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.32733887 eV
energy without entropy = -416.32694076 energy(sigma->0) = -416.32720617
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15287
total energy-change (2. order) :-0.5716554E-01 (-0.1607525E-02)
number of electron 674.0000009 magnetization 0.5023940
augmentation part 200.2793634 magnetization 0.4534001
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.296756 electrons x Angstroem
Tr[quadrupol] -14426.983050
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002576 eV
added-field ion interaction -16.663854 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95821E-01 rms(broyden)= 0.95819E-01
rms(prec ) = 0.10617E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8499
7.6546 2.6164 2.0462 2.0462 2.1391 2.1391 1.1339 1.1339 1.3687 0.8729
0.8729 0.6408 0.6408 0.7985 0.3921 0.3921 0.5797 0.5797 0.5299 0.0713
0.0713 0.4411 0.4411 0.3918 0.3918 0.3538 0.2272 0.2272 0.2788 0.2788
0.3123 0.1568 0.1733 0.1846 0.1846 0.2120 0.2726 0.2377 0.2553 0.2553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.98586183
Ewald energy TEWEN = 353059.68534054
-Hartree energ DENC = -403055.10318825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.56124072
PAW double counting = 61894.43071465 -60273.04510247
entropy T*S EENTRO = -0.00039697
eigenvalues EBANDS = -2436.84960778
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.38450442 eV
energy without entropy = -416.38410744 energy(sigma->0) = -416.38437209
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13623
total energy-change (2. order) :-0.7987462E-01 (-0.6382851E-03)
number of electron 674.0000009 magnetization 0.2381909
augmentation part 200.2933625 magnetization 0.2812221
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.293660 electrons x Angstroem
Tr[quadrupol] -14426.513327
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002523 eV
added-field ion interaction -17.366220 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94414E-01 rms(broyden)= 0.94413E-01
rms(prec ) = 0.10413E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8616
7.9264 2.6209 2.0737 2.0737 2.2173 2.2173 1.1234 1.1234 1.3610 1.0383
1.0383 0.9381 0.6292 0.6292 0.3682 0.3682 0.5851 0.5851 0.5245 0.4968
0.4968 0.0705 0.0705 0.3937 0.3937 0.3951 0.2308 0.2308 0.3339 0.1569
0.1732 0.1823 0.1823 0.2796 0.2796 0.2977 0.2199 0.2314 0.2549 0.2549
0.2575
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.28354915
Ewald energy TEWEN = 353059.68534054
-Hartree energ DENC = -403042.84955254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.42399949
PAW double counting = 61883.42272894 -60262.06100812
entropy T*S EENTRO = -0.00032461
eigenvalues EBANDS = -2448.31974521
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.46437903 eV
energy without entropy = -416.46405443 energy(sigma->0) = -416.46427083
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13332
total energy-change (2. order) :-0.3344005E-01 (-0.5077830E-03)
number of electron 674.0000009 magnetization -0.0300155
augmentation part 200.3112680 magnetization 0.0460909
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.272048 electrons x Angstroem
Tr[quadrupol] -14426.248616
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002165 eV
added-field ion interaction -15.276431 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95372E-01 rms(broyden)= 0.95372E-01
rms(prec ) = 0.11566E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8594
7.9218 2.5744 2.1040 2.1040 2.1785 2.1785 1.5622 1.1265 1.1265 1.2241
1.0019 1.0019 0.6207 0.6207 0.3912 0.3912 0.5838 0.5838 0.6048 0.6048
0.4495 0.4495 0.3808 0.3808 0.1347 0.1347 0.1000 0.1000 0.3414 0.2892
0.2892 0.3085 0.1573 0.1734 0.1839 0.2937 0.2121 0.2220 0.2220 0.2544
0.2544 0.2560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.37369679
Ewald energy TEWEN = 353059.68534054
-Hartree energ DENC = -403032.23363561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.33214665
PAW double counting = 61874.65173577 -60253.30421169
entropy T*S EENTRO = -0.00005906
eigenvalues EBANDS = -2460.95346578
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.49781909 eV
energy without entropy = -416.49776003 energy(sigma->0) = -416.49779940
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12343
total energy-change (2. order) :-0.6826097E-01 (-0.3079617E-03)
number of electron 674.0000009 magnetization -0.1941514
augmentation part 200.3169613 magnetization -0.0768202
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.257192 electrons x Angstroem
Tr[quadrupol] -14426.010313
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001935 eV
added-field ion interaction -14.442200 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91528E-01 rms(broyden)= 0.91528E-01
rms(prec ) = 0.11968E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8682
8.6103 2.0170 2.0170 2.2328 2.2328 2.0942 2.0942 1.1341 1.1341 1.2476
0.9860 0.9860 0.6186 0.6186 0.7343 0.4473 0.4473 0.6142 0.6142 0.5324
0.5324 0.1250 0.1250 0.1013 0.1013 0.4228 0.3718 0.3718 0.3901 0.3320
0.2989 0.2989 0.1575 0.1733 0.1792 0.1835 0.2975 0.2124 0.2258 0.2583
0.2583 0.2475 0.2561
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.20815717
Ewald energy TEWEN = 353059.68534054
-Hartree energ DENC = -403025.24638352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.22819152
PAW double counting = 61873.46699116 -60252.08553415
entropy T*S EENTRO = 0.00017445
eigenvalues EBANDS = -2468.77365053
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.56608005 eV
energy without entropy = -416.56625450 energy(sigma->0) = -416.56613820
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11408
total energy-change (2. order) :-0.4192253E-01 (-0.1588550E-03)
number of electron 674.0000009 magnetization -0.2728516
augmentation part 200.3210527 magnetization -0.1395047
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.250951 electrons x Angstroem
Tr[quadrupol] -14425.880732
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001842 eV
added-field ion interaction -14.091763 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91680E-01 rms(broyden)= 0.91680E-01
rms(prec ) = 0.12583E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8739
8.6544 2.4256 2.4256 1.9989 1.9989 2.0412 2.0412 1.1955 1.1955 1.2537
1.0114 1.0114 0.7995 0.6233 0.6233 0.6578 0.6578 0.4479 0.4479 0.5323
0.5323 0.0636 0.0636 0.4469 0.4469 0.3686 0.3686 0.3622 0.2985 0.2985
0.3224 0.2300 0.2300 0.1546 0.1639 0.1732 0.1786 0.1835 0.2145 0.2756
0.2728 0.2475 0.2557 0.2570
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.55868730
Ewald energy TEWEN = 353059.68534054
-Hartree energ DENC = -403021.83167234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.16312758
PAW double counting = 61873.25395194 -60251.86197615
entropy T*S EENTRO = 0.00021944
eigenvalues EBANDS = -2472.52631421
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.60800258 eV
energy without entropy = -416.60822202 energy(sigma->0) = -416.60807573
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10853
total energy-change (2. order) :-0.2847162E-01 (-0.7233536E-04)
number of electron 674.0000009 magnetization -0.3714418
augmentation part 200.3199732 magnetization -0.2310692
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.255778 electrons x Angstroem
Tr[quadrupol] -14425.821953
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001914 eV
added-field ion interaction -14.362806 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89515E-01 rms(broyden)= 0.89515E-01
rms(prec ) = 0.12360E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8023
6.2200 2.5152 1.4354 1.4354 1.4488 1.4488 1.6412 1.6412 1.5831 1.2680
0.9634 0.9634 0.8758 0.5551 0.5551 0.5219 0.5219 0.5516 0.5401 0.5401
0.0310 0.0310 0.4172 0.4172 0.4279 0.3380 0.2792 0.2792 0.1572 0.1727
0.1727 0.1733 0.1864 0.2295 0.2295 0.2923 0.2828 0.2536 0.2488 0.2458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.28757276
Ewald energy TEWEN = 353059.68534054
-Hartree energ DENC = -403020.98480627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.10970488
PAW double counting = 61873.39830425 -60251.99621995
entropy T*S EENTRO = 0.00018521
eigenvalues EBANDS = -2473.08718894
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.63647420 eV
energy without entropy = -416.63665942 energy(sigma->0) = -416.63653594
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12299
total energy-change (2. order) :-0.5217331E-01 (-0.2078862E-03)
number of electron 674.0000009 magnetization -0.4361820
augmentation part 200.3224582 magnetization -0.2837132
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.265128 electrons x Angstroem
Tr[quadrupol] -14425.828161
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002056 eV
added-field ion interaction -14.887849 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98035E-01 rms(broyden)= 0.98035E-01
rms(prec ) = 0.13739E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8210
6.9767 2.6073 1.4350 1.4350 1.3987 1.3987 1.6382 1.6382 1.4990 1.4990
0.9993 0.9993 0.9433 0.5697 0.5697 0.5037 0.5037 0.6706 0.0322 0.0322
0.5183 0.5183 0.4981 0.4493 0.4493 0.3615 0.3296 0.2813 0.2813 0.1573
0.1750 0.1750 0.1733 0.1871 0.2263 0.2263 0.2826 0.2760 0.2583 0.2483
0.2407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.76238725
Ewald energy TEWEN = 353059.68534054
-Hartree energ DENC = -403021.02473477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.01643264
PAW double counting = 61870.40005097 -60249.00632242
entropy T*S EENTRO = 0.00022562
eigenvalues EBANDS = -2472.47266065
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.68864751 eV
energy without entropy = -416.68887313 energy(sigma->0) = -416.68872271
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11321
total energy-change (2. order) :-0.3037009E-01 (-0.8462773E-04)
number of electron 674.0000009 magnetization -0.4995303
augmentation part 200.3233754 magnetization -0.3380115
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.274621 electrons x Angstroem
Tr[quadrupol] -14425.851618
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002206 eV
added-field ion interaction -15.420900 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10169E+00 rms(broyden)= 0.10169E+00
rms(prec ) = 0.14257E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8385
7.4669 2.4553 2.0061 2.0061 1.4412 1.4412 1.4008 1.4008 1.5004 1.5004
0.9948 0.9948 0.8723 0.8723 0.5814 0.5814 0.4956 0.4956 0.5519 0.5310
0.5310 0.0321 0.0321 0.4310 0.4310 0.3609 0.3361 0.2933 0.2933 0.3047
0.1572 0.1874 0.1874 0.1733 0.1818 0.1818 0.2821 0.2299 0.2299 0.2692
0.2477 0.2543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.22918597
Ewald energy TEWEN = 353059.68534054
-Hartree energ DENC = -403021.64499681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.95758463
PAW double counting = 61867.85683816 -60246.46223823
entropy T*S EENTRO = 0.00024008
eigenvalues EBANDS = -2471.29160525
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.71901759 eV
energy without entropy = -416.71925767 energy(sigma->0) = -416.71909762
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11696
total energy-change (2. order) :-0.3640359E-01 (-0.1226620E-03)
number of electron 674.0000009 magnetization -0.4194153
augmentation part 200.3197519 magnetization -0.2440580
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.291693 electrons x Angstroem
Tr[quadrupol] -14425.965740
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002489 eV
added-field ion interaction -16.379579 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10850E+00 rms(broyden)= 0.10850E+00
rms(prec ) = 0.15004E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8510
7.5668 2.9904 2.0921 2.0921 1.4362 1.4362 1.5439 1.5439 1.3943 1.3943
0.9760 0.9760 0.9374 0.9374 0.6215 0.6215 0.6611 0.4275 0.4275 0.0383
0.0383 0.5024 0.5024 0.4685 0.4334 0.4334 0.3627 0.3245 0.2932 0.2932
0.1572 0.1791 0.1791 0.1734 0.1894 0.2096 0.2096 0.2145 0.2823 0.2763
0.2485 0.2544 0.2544
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.27022473
Ewald energy TEWEN = 353059.68534054
-Hartree energ DENC = -403024.98280258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.89586510
PAW double counting = 61866.67899781 -60245.26556832
entropy T*S EENTRO = 0.00028136
eigenvalues EBANDS = -2466.98839314
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.75542118 eV
energy without entropy = -416.75570255 energy(sigma->0) = -416.75551497
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12275
total energy-change (2. order) :-0.3432994E-01 (-0.1304041E-03)
number of electron 674.0000009 magnetization -0.3532981
augmentation part 200.3088404 magnetization -0.1951583
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.318286 electrons x Angstroem
Tr[quadrupol] -14426.194001
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002964 eV
added-field ion interaction -15.973558 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10561E+00 rms(broyden)= 0.10561E+00
rms(prec ) = 0.14264E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8608
7.5967 3.4342 2.0657 2.0657 1.5222 1.5222 1.6005 1.6005 1.4364 1.4364
0.9613 0.9613 0.9904 0.9904 0.6407 0.6407 0.7499 0.3737 0.3737 0.0447
0.0447 0.5068 0.5068 0.4882 0.4475 0.4475 0.3815 0.3527 0.2969 0.2969
0.3153 0.1759 0.1759 0.1572 0.1684 0.1859 0.1732 0.2255 0.2255 0.2787
0.2689 0.2587 0.2440 0.2440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.67577068
Ewald energy TEWEN = 353059.68534054
-Hartree energ DENC = -403030.51477177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.84573538
PAW double counting = 61867.20682602 -60245.77122159
entropy T*S EENTRO = 0.00012009
eigenvalues EBANDS = -2461.86818379
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.78975112 eV
energy without entropy = -416.78987122 energy(sigma->0) = -416.78979115
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11919
total energy-change (2. order) :-0.2765041E-01 (-0.9037922E-04)
number of electron 674.0000009 magnetization 0.5669425
augmentation part 200.2979548 magnetization 0.7074536
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.338870 electrons x Angstroem
Tr[quadrupol] -14426.268670
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003360 eV
added-field ion interaction -18.017668 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10405E+00 rms(broyden)= 0.10405E+00
rms(prec ) = 0.14095E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8046
5.8806 3.9151 2.2362 1.8223 1.3805 1.3805 1.2098 1.2098 1.0202 0.8863
0.8863 0.8407 0.8407 0.5501 0.5501 0.3974 0.3974 0.6276 0.6276 0.6479
0.0443 0.0443 0.4917 0.3830 0.3408 0.2919 0.2919 0.1593 0.1673 0.1730
0.1798 0.3045 0.2211 0.2718 0.2718 0.2367 0.2367 0.2540 0.2453 0.2669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.63126464
Ewald energy TEWEN = 353059.68534054
-Hartree energ DENC = -403035.67537335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.81343796
PAW double counting = 61869.32167723 -60247.85492501
entropy T*S EENTRO = -0.00002336
eigenvalues EBANDS = -2454.68943351
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.81740154 eV
energy without entropy = -416.81737818 energy(sigma->0) = -416.81739375
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15969
total energy-change (2. order) : 0.1544170E+00 (-0.8898217E-03)
number of electron 674.0000009 magnetization 0.5304946
augmentation part 200.2875263 magnetization 0.4811138
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.329537 electrons x Angstroem
Tr[quadrupol] -14426.220957
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003177 eV
added-field ion interaction -15.555005 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77502E-01 rms(broyden)= 0.77500E-01
rms(prec ) = 0.93690E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8113
5.7811 3.7994 2.8269 1.7809 1.4539 1.4539 1.2247 1.2247 0.9754 0.9120
0.9120 0.8402 0.8402 0.5788 0.5788 0.6936 0.6524 0.6524 0.4440 0.4440
0.5074 0.0412 0.0412 0.4020 0.3551 0.2935 0.2935 0.3139 0.3139 0.1593
0.1674 0.1773 0.1727 0.2073 0.2306 0.2306 0.2711 0.2711 0.2414 0.2562
0.2488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.09411059
Ewald energy TEWEN = 353059.68534054
-Hartree energ DENC = -403036.25581885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.06611017
PAW double counting = 61875.35365419 -60253.97698672
entropy T*S EENTRO = -0.00024811
eigenvalues EBANDS = -2456.57977970
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.66298458 eV
energy without entropy = -416.66273647 energy(sigma->0) = -416.66290187
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12269
total energy-change (2. order) :-0.6763442E-01 (-0.1338116E-03)
number of electron 674.0000009 magnetization 0.2667564
augmentation part 200.2812771 magnetization 0.2093920
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.346332 electrons x Angstroem
Tr[quadrupol] -14426.425232
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003509 eV
added-field ion interaction -15.314399 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81333E-01 rms(broyden)= 0.81332E-01
rms(prec ) = 0.10826E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8472
6.7431 3.8544 3.1248 2.0035 1.4645 1.4645 1.1226 1.1226 0.8945 0.8945
0.7045 0.7045 0.9363 0.8485 0.8485 0.7795 0.7027 0.7027 0.4397 0.4397
0.5081 0.5081 0.5033 0.0326 0.0868 0.3475 0.3475 0.2746 0.2746 0.1569
0.1569 0.1684 0.1730 0.3027 0.1998 0.2248 0.2248 0.2856 0.2454 0.2483
0.2572 0.2611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.33438427
Ewald energy TEWEN = 353059.68534054
-Hartree energ DENC = -403040.68584137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.98124184
PAW double counting = 61876.17896320 -60254.79111950
entropy T*S EENTRO = -0.00018356
eigenvalues EBANDS = -2452.38403772
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.73061899 eV
energy without entropy = -416.73043543 energy(sigma->0) = -416.73055781
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12690
total energy-change (2. order) :-0.5682465E-01 (-0.1696982E-03)
number of electron 674.0000009 magnetization 0.1648712
augmentation part 200.2820864 magnetization 0.1418994
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.354571 electrons x Angstroem
Tr[quadrupol] -14426.676228
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003678 eV
added-field ion interaction -12.505013 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87956E-01 rms(broyden)= 0.87956E-01
rms(prec ) = 0.12824E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8720
7.0511 4.5799 2.7835 2.1979 1.5330 1.5330 1.2366 1.2366 0.9634 0.9634
0.6396 0.6396 0.8737 0.8737 0.8591 0.8591 0.7693 0.7693 0.6177 0.6177
0.0238 0.5009 0.3272 0.3272 0.4432 0.1361 0.1361 0.3532 0.3276 0.2911
0.2911 0.1582 0.1677 0.1729 0.2010 0.2010 0.3012 0.2894 0.2342 0.2620
0.2530 0.2530 0.2466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.14360133
Ewald energy TEWEN = 353059.68534054
-Hartree energ DENC = -403042.78968662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91006797
PAW double counting = 61875.70032901 -60254.30547063
entropy T*S EENTRO = -0.00021627
eigenvalues EBANDS = -2453.08204229
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.78744365 eV
energy without entropy = -416.78722738 energy(sigma->0) = -416.78737156
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11674
total energy-change (2. order) :-0.2665360E-01 (-0.7097886E-04)
number of electron 674.0000009 magnetization 0.1397731
augmentation part 200.2769993 magnetization 0.1275322
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.373463 electrons x Angstroem
Tr[quadrupol] -14426.810698
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004080 eV
added-field ion interaction -13.171274 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83832E-01 rms(broyden)= 0.83832E-01
rms(prec ) = 0.12392E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8909
7.2532 4.8025 2.4463 2.4463 1.5507 1.5507 1.6483 1.1004 1.1004 1.2793
0.9252 0.9252 0.9168 0.9168 0.6256 0.6256 0.7446 0.7446 0.7154 0.6109
0.0192 0.5356 0.4924 0.2712 0.2712 0.1641 0.1641 0.3720 0.2982 0.2982
0.3450 0.3251 0.1580 0.1693 0.1728 0.1986 0.1881 0.2974 0.2782 0.2352
0.2575 0.2575 0.2529 0.2465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.47693860
Ewald energy TEWEN = 353059.68534054
-Hartree energ DENC = -403046.97745966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.87657851
PAW double counting = 61876.38089907 -60254.97817271
entropy T*S EENTRO = -0.00031481
eigenvalues EBANDS = -2448.22854010
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.81409725 eV
energy without entropy = -416.81378244 energy(sigma->0) = -416.81399231
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 75) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11986
total energy-change (2. order) :-0.9124516E-02 (-0.6756346E-04)
number of electron 674.0000009 magnetization 0.0700411
augmentation part 200.2705880 magnetization 0.0584014
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.399388 electrons x Angstroem
Tr[quadrupol] -14426.881735
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004667 eV
added-field ion interaction -16.468849 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74028E-01 rms(broyden)= 0.74028E-01
rms(prec ) = 0.10854E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8395
6.4399 3.4930 1.9635 1.9635 1.3773 1.3773 1.5795 1.5087 1.2243 0.9326
0.9326 0.7084 0.7084 0.4065 0.4065 0.0273 0.7393 0.7143 0.6448 0.6448
0.5218 0.4995 0.4995 0.4549 0.0881 0.3519 0.3352 0.1591 0.1703 0.1728
0.1760 0.2948 0.2948 0.2722 0.2450 0.2450 0.2450 0.2539 0.2539 0.2545
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.17877671
Ewald energy TEWEN = 353059.68534054
-Hartree energ DENC = -403052.44735894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.86288434
PAW double counting = 61876.36509105 -60254.95925270
entropy T*S EENTRO = -0.00037608
eigenvalues EBANDS = -2439.45895999
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.82322176 eV
energy without entropy = -416.82284568 energy(sigma->0) = -416.82309640
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 76) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17037
total energy-change (2. order) : 0.2946652E-01 (-0.1577246E-02)
number of electron 674.0000009 magnetization 0.0342383
augmentation part 200.2279440 magnetization 0.0176307
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.499265 electrons x Angstroem
Tr[quadrupol] -14427.605237
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007292 eV
added-field ion interaction -25.056220 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50961E-01 rms(broyden)= 0.50956E-01
rms(prec ) = 0.65575E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8443
6.9264 3.4477 2.1486 2.1486 1.3533 1.3533 1.4824 1.4824 1.2265 0.9201
0.9201 0.6912 0.6912 0.8191 0.3837 0.3837 0.6766 0.6766 0.6514 0.5579
0.5579 0.5214 0.0374 0.3738 0.3738 0.1240 0.3544 0.3354 0.1631 0.1705
0.1705 0.1728 0.2956 0.2753 0.2402 0.2402 0.2619 0.2529 0.2529 0.2470
0.2538
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.58878019
Ewald energy TEWEN = 353059.68534054
-Hartree energ DENC = -403082.17376193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.93725628
PAW double counting = 61891.26643592 -60269.79871893
entropy T*S EENTRO = -0.00079553
eigenvalues EBANDS = -2401.24892510
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.79375524 eV
energy without entropy = -416.79295971 energy(sigma->0) = -416.79349006
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 77) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13067
total energy-change (2. order) :-0.1728361E-01 (-0.9490434E-04)
number of electron 674.0000009 magnetization 0.0850090
augmentation part 200.2251587 magnetization 0.0692861
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.524791 electrons x Angstroem
Tr[quadrupol] -14427.538183
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008057 eV
added-field ion interaction -29.468828 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43637E-01 rms(broyden)= 0.43636E-01
rms(prec ) = 0.50050E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8462
7.1786 3.5282 2.2498 2.2498 1.3539 1.3539 1.4223 1.4223 1.2585 0.9055
0.9055 0.8569 0.6961 0.6961 0.7364 0.7364 0.3213 0.3213 0.6027 0.5686
0.5686 0.4936 0.4936 0.0428 0.4571 0.1256 0.3475 0.3360 0.3244 0.1605
0.1691 0.1752 0.1730 0.2942 0.2367 0.2367 0.2781 0.2728 0.2375 0.2535
0.2535 0.2476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.17540732
Ewald energy TEWEN = 353059.68534054
-Hartree energ DENC = -403085.62343417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91058220
PAW double counting = 61889.36819441 -60267.90391728
entropy T*S EENTRO = -0.00078966
eigenvalues EBANDS = -2393.37305553
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.81103885 eV
energy without entropy = -416.81024919 energy(sigma->0) = -416.81077563
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 78) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12080
total energy-change (2. order) :-0.5296371E-02 (-0.5247418E-04)
number of electron 674.0000009 magnetization 0.1220964
augmentation part 200.2206623 magnetization 0.0929652
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.547037 electrons x Angstroem
Tr[quadrupol] -14427.559714
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008755 eV
added-field ion interaction -32.350191 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39559E-01 rms(broyden)= 0.39558E-01
rms(prec ) = 0.41146E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8484
7.1518 3.7689 2.2122 2.2122 1.4203 1.4203 1.4127 1.4127 1.2435 0.7734
0.7734 0.8351 0.8351 0.9338 0.8801 0.7175 0.3519 0.3519 0.6197 0.6197
0.5738 0.5362 0.5362 0.0422 0.4202 0.3744 0.1251 0.1627 0.1627 0.1717
0.1724 0.1829 0.3513 0.3355 0.3222 0.2949 0.2404 0.2404 0.2751 0.2649
0.2512 0.2512 0.2461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.29334649
Ewald energy TEWEN = 353059.68534054
-Hartree energ DENC = -403089.58063356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.90145821
PAW double counting = 61887.83657086 -60266.37011436
entropy T*S EENTRO = -0.00089502
eigenvalues EBANDS = -2386.53204168
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.81633522 eV
energy without entropy = -416.81544020 energy(sigma->0) = -416.81603688
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 79) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10222
total energy-change (2. order) :-0.9748579E-03 (-0.1383593E-04)
number of electron 674.0000009 magnetization 0.1544261
augmentation part 200.2180994 magnetization 0.1173037
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.557545 electrons x Angstroem
Tr[quadrupol] -14427.624675
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009094 eV
added-field ion interaction -32.971587 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38134E-01 rms(broyden)= 0.38134E-01
rms(prec ) = 0.39024E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8589
7.1441 3.8213 2.6514 1.9738 1.5007 1.5007 1.4373 1.4373 1.0986 1.0986
0.8907 0.8907 0.9382 0.7947 0.7947 0.3468 0.3468 0.7106 0.6677 0.6677
0.6144 0.5734 0.5734 0.5108 0.0418 0.4299 0.1340 0.1632 0.1695 0.1695
0.1696 0.1728 0.3444 0.3359 0.3155 0.3155 0.2407 0.2407 0.2757 0.2693
0.2693 0.2500 0.2500 0.2483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.67161144
Ewald energy TEWEN = 353059.68534054
-Hartree energ DENC = -403091.87942465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.89970236
PAW double counting = 61886.92421185 -60265.45375919
entropy T*S EENTRO = -0.00094947
eigenvalues EBANDS = -2383.61467629
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.81731008 eV
energy without entropy = -416.81636061 energy(sigma->0) = -416.81699359
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 80) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11804
total energy-change (2. order) : 0.1108223E-02 (-0.3744342E-04)
number of electron 674.0000009 magnetization 0.0129396
augmentation part 200.2144091 magnetization -0.0300557
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.577542 electrons x Angstroem
Tr[quadrupol] -14427.778280
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009758 eV
added-field ion interaction -34.154167 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36857E-01 rms(broyden)= 0.36857E-01
rms(prec ) = 0.39058E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8542
6.9782 2.6015 2.2691 1.7440 1.7440 1.3155 1.3155 1.2595 0.9743 0.9743
1.1503 0.9528 0.9528 0.7388 0.7388 0.6872 0.6872 0.6434 0.0309 0.5780
0.5142 0.5142 0.3924 0.3924 0.3591 0.3404 0.3404 0.1578 0.1578 0.1746
0.1718 0.1718 0.3156 0.2940 0.2739 0.2697 0.2580 0.2425 0.2425 0.2470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.48836685
Ewald energy TEWEN = 353059.68534054
-Hartree energ DENC = -403096.53297904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.90022970
PAW double counting = 61884.99821829 -60263.52368861
entropy T*S EENTRO = -0.00100103
eigenvalues EBANDS = -2377.78132186
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.81620186 eV
energy without entropy = -416.81520083 energy(sigma->0) = -416.81586818
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 81) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15673
total energy-change (2. order) : 0.4525946E-01 (-0.7560959E-03)
number of electron 674.0000009 magnetization -0.0051201
augmentation part 200.2122579 magnetization -0.0039672
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.611163 electrons x Angstroem
Tr[quadrupol] -14427.801172
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010928 eV
added-field ion interaction -45.259850 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12939E-01 rms(broyden)= 0.12936E-01
rms(prec ) = 0.14555E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8566
7.2066 2.6906 2.2755 1.7151 1.7151 1.3917 1.3917 1.2838 1.1628 0.9602
0.9602 0.9523 0.9523 0.7682 0.7170 0.7170 0.7132 0.7132 0.0314 0.5707
0.5707 0.5016 0.3973 0.3973 0.1584 0.1584 0.1746 0.1717 0.1717 0.3676
0.3676 0.3312 0.3312 0.3127 0.2928 0.2682 0.2722 0.2572 0.2422 0.2422
0.2469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1308.38151450
Ewald energy TEWEN = 353059.68534054
-Hartree energ DENC = -403107.39952266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.93602688
PAW double counting = 61878.82249885 -60257.35665123
entropy T*S EENTRO = -0.00112161
eigenvalues EBANDS = -2355.78966099
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.77094240 eV
energy without entropy = -416.76982079 energy(sigma->0) = -416.77056853
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 82) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11433
total energy-change (2. order) :-0.1474543E-01 (-0.2459848E-04)
number of electron 674.0000009 magnetization 0.0184159
augmentation part 200.2117029 magnetization 0.0209202
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.610199 electrons x Angstroem
Tr[quadrupol] -14427.743036
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010893 eV
added-field ion interaction -45.188467 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11874E-01 rms(broyden)= 0.11874E-01
rms(prec ) = 0.15054E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8709
7.2374 2.7993 2.1654 1.9251 1.9251 1.5350 1.3072 1.3072 1.2341 1.1623
0.9341 0.9341 0.9771 0.9771 0.7354 0.7354 0.7022 0.7022 0.0314 0.5975
0.5508 0.4972 0.4972 0.4015 0.4015 0.3708 0.1584 0.1584 0.1747 0.1721
0.1721 0.3315 0.3194 0.3194 0.3063 0.2916 0.2729 0.2683 0.2418 0.2418
0.2570 0.2468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1308.45293200
Ewald energy TEWEN = 353059.68534054
-Hartree energ DENC = -403106.21917306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91729887
PAW double counting = 61878.95639954 -60257.48248665
entropy T*S EENTRO = -0.00112296
eigenvalues EBANDS = -2357.04550942
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.78568783 eV
energy without entropy = -416.78456487 energy(sigma->0) = -416.78531351
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 83) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11516
total energy-change (2. order) :-0.1137144E-01 (-0.2704279E-04)
number of electron 674.0000009 magnetization 0.0349961
augmentation part 200.2102781 magnetization 0.0294111
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.606696 electrons x Angstroem
Tr[quadrupol] -14427.826863
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010768 eV
added-field ion interaction -43.118873 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78497E-02 rms(broyden)= 0.78492E-02
rms(prec ) = 0.85786E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8859
7.2849 3.2355 2.2953 2.2953 1.6592 1.6592 1.3878 1.3878 1.2733 1.1611
0.9604 0.9604 0.9756 0.9756 0.7250 0.7250 0.7274 0.7274 0.6432 0.0315
0.5270 0.5270 0.5028 0.4058 0.4058 0.1578 0.1578 0.1748 0.1723 0.1723
0.3707 0.3505 0.3396 0.3396 0.3132 0.2296 0.2906 0.2697 0.2749 0.2749
0.2547 0.2471 0.2431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1310.52265132
Ewald energy TEWEN = 353059.68534054
-Hartree energ DENC = -403106.02715690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.90434290
PAW double counting = 61880.04500390 -60258.56114569
entropy T*S EENTRO = -0.00111648
eigenvalues EBANDS = -2359.31561217
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.79705927 eV
energy without entropy = -416.79594279 energy(sigma->0) = -416.79668711
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 84) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10332
total energy-change (2. order) :-0.7626333E-02 (-0.1495147E-04)
number of electron 674.0000009 magnetization 0.0290382
augmentation part 200.2090641 magnetization 0.0190923
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.604309 electrons x Angstroem
Tr[quadrupol] -14429.195169
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010684 eV
added-field ion interaction -15.903656 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72048E-02 rms(broyden)= 0.72046E-02
rms(prec ) = 0.78449E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8921
7.4775 3.4892 2.4096 2.4096 1.6533 1.6533 1.4007 1.4007 1.2870 0.9701
0.9701 1.1650 0.9944 0.9944 0.7341 0.7341 0.7157 0.7157 0.6791 0.0316
0.5431 0.5431 0.5103 0.4806 0.3927 0.3927 0.3709 0.1574 0.1574 0.1723
0.1723 0.1743 0.1920 0.3341 0.3341 0.3162 0.2980 0.2452 0.2486 0.2486
0.2577 0.2829 0.2691 0.2742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.73795272
Ewald energy TEWEN = 353059.68534054
-Hartree energ DENC = -403105.98431327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.89601352
PAW double counting = 61880.74119094 -60259.25129564
entropy T*S EENTRO = -0.00115199
eigenvalues EBANDS = -2386.57905573
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.80468560 eV
energy without entropy = -416.80353361 energy(sigma->0) = -416.80430161
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 85) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10037
total energy-change (2. order) :-0.9699707E-02 (-0.1306402E-04)
number of electron 674.0000009 magnetization 0.0121103
augmentation part 200.2097019 magnetization 0.0023301
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.599019 electrons x Angstroem
Tr[quadrupol] -14429.703238
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010498 eV
added-field ion interaction -5.040903 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76552E-02 rms(broyden)= 0.76548E-02
rms(prec ) = 0.99158E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8996
7.1306 3.9689 2.5807 1.8045 1.8045 1.3793 1.3793 1.1755 1.1755 0.9502
0.9502 0.9956 0.9956 0.8321 0.7397 0.0356 0.6597 0.6149 0.5990 0.5990
0.5175 0.0906 0.4060 0.1663 0.1806 0.1720 0.1752 0.3877 0.3629 0.3456
0.3366 0.3172 0.3007 0.2940 0.2456 0.2456 0.2577 0.2577 0.2764 0.2768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.60089153
Ewald energy TEWEN = 353059.68534054
-Hartree energ DENC = -403105.02782744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.88490156
PAW double counting = 61881.50266893 -60260.01633092
entropy T*S EENTRO = -0.00111500
eigenvalues EBANDS = -2398.39354783
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.81438531 eV
energy without entropy = -416.81327031 energy(sigma->0) = -416.81401364
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 86) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10130
total energy-change (2. order) :-0.1039990E-01 (-0.1771472E-04)
number of electron 674.0000009 magnetization 0.0102906
augmentation part 200.2102477 magnetization 0.0047390
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.600780 electrons x Angstroem
Tr[quadrupol] -14429.321424
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010559 eV
added-field ion interaction -12.225757 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50648E-02 rms(broyden)= 0.50646E-02
rms(prec ) = 0.57415E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9373
7.3507 4.8669 2.5476 1.9043 1.9043 1.7334 1.3030 1.3030 1.2067 0.9602
0.9602 1.0398 0.9514 0.9514 0.7652 0.0383 0.6921 0.6848 0.5875 0.5875
0.5667 0.0903 0.4784 0.4058 0.1666 0.1789 0.1728 0.1749 0.3694 0.3464
0.3464 0.3366 0.3121 0.2943 0.2943 0.2448 0.2448 0.2549 0.2582 0.2761
0.2768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.41597603
Ewald energy TEWEN = 353059.68534054
-Hartree energ DENC = -403104.48850202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.87340218
PAW double counting = 61881.22506380 -60259.73996500
entropy T*S EENTRO = -0.00113291
eigenvalues EBANDS = -2391.74560113
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.82478521 eV
energy without entropy = -416.82365230 energy(sigma->0) = -416.82440757
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 87) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10256
total energy-change (2. order) :-0.1017367E-01 (-0.1827405E-04)
number of electron 674.0000009 magnetization 0.0054000
augmentation part 200.2100974 magnetization 0.0016263
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.601341 electrons x Angstroem
Tr[quadrupol] -14429.052665
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010579 eV
added-field ion interaction -17.619726 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50200E-02 rms(broyden)= 0.50198E-02
rms(prec ) = 0.56112E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9591
7.9548 5.1493 2.5343 2.1164 1.8556 1.8556 1.3552 1.3552 1.1981 0.9742
0.9742 1.0455 0.9815 0.9815 0.8126 0.6943 0.0420 0.6342 0.5907 0.5907
0.5912 0.5217 0.0877 0.4174 0.4174 0.1676 0.1792 0.1729 0.1754 0.3633
0.3633 0.3466 0.3335 0.3115 0.2440 0.2440 0.2538 0.2582 0.2969 0.2875
0.2746 0.2768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.02198690
Ewald energy TEWEN = 353059.68534054
-Hartree energ DENC = -403104.50224894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.86369264
PAW double counting = 61881.44499416 -60259.96106628
entropy T*S EENTRO = -0.00112784
eigenvalues EBANDS = -2386.33716337
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.83495887 eV
energy without entropy = -416.83383104 energy(sigma->0) = -416.83458293
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 88) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8907
total energy-change (2. order) :-0.4182544E-02 (-0.6533868E-05)
number of electron 674.0000009 magnetization -0.0021847
augmentation part 200.2098552 magnetization -0.0044634
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.602900 electrons x Angstroem
Tr[quadrupol] -14428.885226
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010634 eV
added-field ion interaction -21.263058 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48652E-02 rms(broyden)= 0.48650E-02
rms(prec ) = 0.56120E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9866
8.7146 5.5846 2.6706 2.2862 1.8003 1.8003 1.5115 1.2331 1.2331 1.1932
0.9410 0.9410 1.0307 0.9441 0.8537 0.7050 0.7050 0.6978 0.0416 0.5885
0.5885 0.5695 0.0880 0.4792 0.4121 0.1675 0.1725 0.1788 0.1752 0.3690
0.3555 0.3464 0.3329 0.3126 0.3062 0.2413 0.2413 0.2498 0.2566 0.2672
0.2821 0.2821 0.2748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.37860019
Ewald energy TEWEN = 353059.68534054
-Hartree energ DENC = -403104.87883450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.85903716
PAW double counting = 61881.29964974 -60259.81678327
entropy T*S EENTRO = -0.00114393
eigenvalues EBANDS = -2382.31564067
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.83914142 eV
energy without entropy = -416.83799749 energy(sigma->0) = -416.83876011
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 89) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7903
total energy-change (2. order) :-0.2261699E-02 (-0.3498906E-05)
number of electron 674.0000009 magnetization -0.0026631
augmentation part 200.2101347 magnetization -0.0020841
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.604785 electrons x Angstroem
Tr[quadrupol] -14428.801192
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010701 eV
added-field ion interaction -23.134025 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50924E-02 rms(broyden)= 0.50923E-02
rms(prec ) = 0.56696E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9948
9.1701 5.6749 2.6951 2.3593 1.8455 1.8455 1.5699 1.2823 1.2823 1.2123
0.9358 0.9358 1.0362 0.8933 0.8933 0.7290 0.7290 0.6939 0.0428 0.6084
0.5756 0.5756 0.0864 0.4837 0.4646 0.4101 0.1675 0.1787 0.1719 0.1739
0.1951 0.3743 0.3455 0.3455 0.3265 0.3122 0.3063 0.2430 0.2467 0.2868
0.2561 0.2628 0.2740 0.2751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.50756667
Ewald energy TEWEN = 353059.68534054
-Hartree energ DENC = -403105.01776966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.85703597
PAW double counting = 61880.92707472 -60259.44512584
entropy T*S EENTRO = -0.00113673
eigenvalues EBANDS = -2380.30502211
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.84140312 eV
energy without entropy = -416.84026639 energy(sigma->0) = -416.84102421
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 90) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7056
total energy-change (2. order) :-0.1201374E-02 (-0.1506747E-05)
number of electron 674.0000009 magnetization -0.0274420
augmentation part 200.2100808 magnetization -0.0264990
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.606621 electrons x Angstroem
Tr[quadrupol] -14429.452860
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010766 eV
added-field ion interaction -10.534677 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49660E-02 rms(broyden)= 0.49659E-02
rms(prec ) = 0.56093E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9299
8.1753 2.5979 2.5979 2.4310 1.6771 1.4708 1.4708 1.2448 1.2448 1.0913
0.8996 0.8996 0.9207 0.9207 0.8845 0.7793 0.0362 0.6544 0.6544 0.6076
0.5589 0.4733 0.4221 0.4006 0.1887 0.1700 0.1717 0.1749 0.1769 0.3440
0.3379 0.3198 0.3134 0.3030 0.2470 0.2470 0.2540 0.2800 0.2800 0.2721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.10684999
Ewald energy TEWEN = 353059.68534054
-Hartree energ DENC = -403105.28669827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.85589009
PAW double counting = 61880.70239113 -60259.22024116
entropy T*S EENTRO = -0.00114508
eigenvalues EBANDS = -2392.63562506
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.84260449 eV
energy without entropy = -416.84145941 energy(sigma->0) = -416.84222280
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 91) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11437
total energy-change (2. order) : 0.2548348E-02 (-0.4334286E-04)
number of electron 674.0000009 magnetization -0.0153655
augmentation part 200.2056172 magnetization -0.0151824
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.622256 electrons x Angstroem
Tr[quadrupol] -14428.537016
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011328 eV
added-field ion interaction -31.228623 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22417E-02 rms(broyden)= 0.22368E-02
rms(prec ) = 0.31118E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9266
8.1754 2.7472 2.7472 2.3848 1.7992 1.4689 1.4689 1.2301 1.2301 1.1110
0.8825 0.8825 0.9621 0.9621 0.8879 0.7811 0.6592 0.6592 0.0362 0.6129
0.5653 0.4697 0.4264 0.4264 0.3705 0.1689 0.1711 0.1745 0.1767 0.1863
0.3403 0.3285 0.3143 0.3025 0.3025 0.2466 0.2466 0.2539 0.2697 0.2826
0.2781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.41234156
Ewald energy TEWEN = 353059.68534054
-Hartree energ DENC = -403108.44621976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.85371491
PAW double counting = 61879.92443685 -60258.43772655
entropy T*S EENTRO = -0.00117010
eigenvalues EBANDS = -2368.78140692
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.84005614 eV
energy without entropy = -416.83888605 energy(sigma->0) = -416.83966611
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 92) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7140
total energy-change (2. order) :-0.1787908E-02 (-0.1942324E-05)
number of electron 674.0000009 magnetization -0.0061217
augmentation part 200.2061862 magnetization -0.0073024
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.619397 electrons x Angstroem
Tr[quadrupol] -14428.059709
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011224 eV
added-field ion interaction -40.325431 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94291E-03 rms(broyden)= 0.94212E-03
rms(prec ) = 0.10092E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9429
8.1643 3.4166 2.7466 2.4029 2.0167 1.5023 1.5023 1.2552 1.1592 1.1592
1.0100 1.0100 0.8402 0.8402 0.9067 0.7677 0.7677 0.6713 0.0338 0.6132
0.5835 0.5515 0.4692 0.4292 0.3843 0.3668 0.1851 0.1689 0.1710 0.1727
0.1762 0.3390 0.3279 0.3128 0.3014 0.3014 0.2461 0.2461 0.2533 0.2702
0.2782 0.2812
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1313.31563798
Ewald energy TEWEN = 353059.68534054
-Hartree energ DENC = -403108.10532277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.85327877
PAW double counting = 61880.31489598 -60258.82818697
entropy T*S EENTRO = -0.00116977
eigenvalues EBANDS = -2360.02695113
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.84184405 eV
energy without entropy = -416.84067428 energy(sigma->0) = -416.84145413
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 93) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6991
total energy-change (2. order) :-0.1441777E-02 (-0.1938225E-05)
number of electron 674.0000009 magnetization -0.0024034
augmentation part 200.2067858 magnetization -0.0043424
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.616884 electrons x Angstroem
Tr[quadrupol] -14427.868923
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011133 eV
added-field ion interaction -43.842929 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11567E-02 rms(broyden)= 0.11560E-02
rms(prec ) = 0.15575E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9655
8.3679 4.2372 2.6956 2.4094 2.0847 1.5415 1.4669 1.2723 1.2269 1.2269
1.0016 1.0016 0.8576 0.8576 1.0000 0.8613 0.7920 0.6639 0.6639 0.0342
0.6061 0.5603 0.4901 0.4476 0.4336 0.3759 0.1691 0.1710 0.1710 0.1829
0.1758 0.3504 0.3309 0.3188 0.3101 0.2948 0.2948 0.2456 0.2456 0.2532
0.2827 0.2685 0.2760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1309.79823011
Ewald energy TEWEN = 353059.68534054
-Hartree energ DENC = -403107.82921965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.85292665
PAW double counting = 61880.70133016 -60259.21563917
entropy T*S EENTRO = -0.00116306
eigenvalues EBANDS = -2356.78572473
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.84328583 eV
energy without entropy = -416.84212277 energy(sigma->0) = -416.84289814
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 94) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6047
total energy-change (2. order) :-0.8199400E-03 (-0.6270311E-06)
number of electron 674.0000009 magnetization -0.0012474
augmentation part 200.2068826 magnetization -0.0030454
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.617192 electrons x Angstroem
Tr[quadrupol] -14427.878445
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011144 eV
added-field ion interaction -43.864849 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10451E-02 rms(broyden)= 0.10445E-02
rms(prec ) = 0.14510E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9723
8.4328 4.6346 2.6906 2.4106 2.1100 1.5094 1.5094 1.4842 1.2529 1.2529
1.0405 0.9662 0.9662 0.8848 0.8848 0.8774 0.7815 0.7331 0.6676 0.0338
0.6038 0.5604 0.5326 0.4579 0.4310 0.3776 0.3776 0.1813 0.1688 0.1710
0.1696 0.1760 0.3511 0.3291 0.3154 0.3051 0.2996 0.2451 0.2451 0.2531
0.2831 0.2831 0.2730 0.2668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1309.77629940
Ewald energy TEWEN = 353059.68534054
-Hartree energ DENC = -403108.05312383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.85265756
PAW double counting = 61880.75019556 -60259.26570595
entropy T*S EENTRO = -0.00116581
eigenvalues EBANDS = -2356.53923654
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.84410577 eV
energy without entropy = -416.84293996 energy(sigma->0) = -416.84371716
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 95) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4508
total energy-change (2. order) :-0.2653925E-03 (-0.1841645E-06)
number of electron 674.0000009 magnetization -0.0028449
augmentation part 200.2067297 magnetization -0.0044894
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.618205 electrons x Angstroem
Tr[quadrupol] -14427.981961
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011181 eV
added-field ion interaction -42.092322 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89076E-03 rms(broyden)= 0.89012E-03
rms(prec ) = 0.12775E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9377
8.1063 4.4056 2.3405 1.8322 1.6179 1.5717 1.4703 1.3284 1.1134 1.0222
1.0222 1.0200 0.8505 0.8505 0.7789 0.6712 0.6450 0.5782 0.0644 0.5170
0.4860 0.3980 0.3866 0.1702 0.1702 0.1740 0.1847 0.1805 0.3704 0.3512
0.2379 0.3252 0.3233 0.3091 0.2477 0.2650 0.2905 0.2813 0.2731 0.2768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1311.54878982
Ewald energy TEWEN = 353059.68534054
-Hartree energ DENC = -403108.34957306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.85258465
PAW double counting = 61880.67580818 -60259.19168810
entropy T*S EENTRO = -0.00116849
eigenvalues EBANDS = -2358.01509800
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.84437116 eV
energy without entropy = -416.84320267 energy(sigma->0) = -416.84398166
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 96) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5343
total energy-change (2. order) :-0.2591537E-03 (-0.2022088E-06)
number of electron 674.0000009 magnetization -0.0006398
augmentation part 200.2065980 magnetization -0.0015136
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.619701 electrons x Angstroem
Tr[quadrupol] -14428.085467
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011235 eV
added-field ion interaction -40.345219 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46464E-03 rms(broyden)= 0.46329E-03
rms(prec ) = 0.51412E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9549
8.1083 5.2032 2.4374 1.8622 1.5816 1.5816 1.5599 1.3287 1.1228 1.0636
1.0636 0.9162 0.9162 0.9451 0.8170 0.7374 0.0645 0.6431 0.5968 0.5401
0.4866 0.1739 0.1698 0.1698 0.1843 0.1804 0.3956 0.3839 0.3839 0.2339
0.3680 0.3504 0.2480 0.3248 0.3097 0.3178 0.2632 0.2914 0.2763 0.2763
0.2741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1313.29583852
Ewald energy TEWEN = 353059.68534054
-Hartree energ DENC = -403108.65619642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.85231698
PAW double counting = 61880.50337350 -60259.01963139
entropy T*S EENTRO = -0.00116863
eigenvalues EBANDS = -2359.45513671
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.84463031 eV
energy without entropy = -416.84346168 energy(sigma->0) = -416.84424077
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 97) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4017
total energy-change (2. order) :-0.4332481E-03 (-0.9589551E-07)
number of electron 674.0000009 magnetization 0.0000530
augmentation part 200.2066241 magnetization -0.0008126
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.619617 electrons x Angstroem
Tr[quadrupol] -14428.182590
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011232 eV
added-field ion interaction -38.491028 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35085E-03 rms(broyden)= 0.34924E-03
rms(prec ) = 0.37842E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9745
8.3863 5.7718 2.4490 1.8898 1.5789 1.5789 1.5360 1.3320 1.3320 1.0229
1.0229 1.1275 1.0645 0.8393 0.8393 0.7363 0.0675 0.6264 0.6264 0.5360
0.5360 0.4889 0.3950 0.3950 0.1738 0.1696 0.1699 0.1844 0.1803 0.3748
0.2336 0.3514 0.3451 0.2478 0.3238 0.3123 0.3098 0.2629 0.2716 0.2716
0.2863 0.2810
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.15003273
Ewald energy TEWEN = 353059.68534054
-Hartree energ DENC = -403108.72029293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.85205883
PAW double counting = 61880.55098347 -60259.06742685
entropy T*S EENTRO = -0.00116849
eigenvalues EBANDS = -2361.24522418
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.84506356 eV
energy without entropy = -416.84389507 energy(sigma->0) = -416.84467407
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 98) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4163
total energy-change (2. order) :-0.2429101E-03 (-0.1082442E-06)
number of electron 674.0000009 magnetization -0.0005163
augmentation part 200.2065750 magnetization -0.0012109
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.619671 electrons x Angstroem
Tr[quadrupol] -14428.279564
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011234 eV
added-field ion interaction -36.645507 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27862E-03 rms(broyden)= 0.27660E-03
rms(prec ) = 0.31200E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9874
8.4200 6.0608 2.4158 2.2678 1.6433 1.6433 1.5428 1.3948 1.3948 1.0523
1.0523 1.1220 1.0657 0.8411 0.8215 0.7166 0.7166 0.6568 0.0660 0.5728
0.5620 0.4985 0.4237 0.1692 0.1692 0.1735 0.1845 0.1802 0.4052 0.3888
0.3697 0.2308 0.3513 0.3299 0.3237 0.2478 0.3097 0.3000 0.2906 0.2630
0.2778 0.2701 0.2728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1316.99555189
Ewald energy TEWEN = 353059.68534054
-Hartree energ DENC = -403108.79425546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.85180109
PAW double counting = 61880.55767705 -60259.07409691
entropy T*S EENTRO = -0.00116879
eigenvalues EBANDS = -2363.01678919
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.84530647 eV
energy without entropy = -416.84413769 energy(sigma->0) = -416.84491688
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 99) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4058
total energy-change (2. order) :-0.1126155E-03 (-0.8211139E-07)
number of electron 674.0000009 magnetization -0.0009890
augmentation part 200.2065231 magnetization -0.0013801
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.619617 electrons x Angstroem
Tr[quadrupol] -14429.407078
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011232 eV
added-field ion interaction -14.457797 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40161E-03 rms(broyden)= 0.40020E-03
rms(prec ) = 0.56100E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0104
8.5595 6.4573 2.9424 2.4200 1.5633 1.5633 1.5026 1.5026 1.2963 1.0936
1.0936 1.1763 1.1195 0.9689 0.8446 0.7934 0.7724 0.0553 0.6799 0.6349
0.5756 0.5330 0.4694 0.1690 0.1690 0.1734 0.1811 0.1803 0.3930 0.3930
0.3821 0.3672 0.2294 0.3405 0.2476 0.3244 0.3099 0.3099 0.3036 0.2619
0.2690 0.2827 0.2729 0.2778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.18326316
Ewald energy TEWEN = 353059.68534054
-Hartree energ DENC = -403108.85388657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.85148389
PAW double counting = 61880.52960481 -60259.04601740
entropy T*S EENTRO = -0.00116697
eigenvalues EBANDS = -2385.14467385
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.84541909 eV
energy without entropy = -416.84425212 energy(sigma->0) = -416.84503010
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 100) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3641
total energy-change (2. order) :-0.1065043E-03 (-0.4594919E-07)
number of electron 674.0000009 magnetization -0.0009002
augmentation part 200.2064776 magnetization -0.0010374
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.619979 electrons x Angstroem
Tr[quadrupol] -14429.878765
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011245 eV
added-field ion interaction -5.217286 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12675E-03 rms(broyden)= 0.12222E-03
rms(prec ) = 0.13759E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0574
8.0997 7.3156 2.7393 2.5171 1.6199 1.6199 1.4762 1.4762 1.3163 1.1417
1.1417 0.9343 0.9343 0.8594 0.7852 0.7201 0.6293 0.6014 0.0562 0.5329
0.4409 0.4221 0.1691 0.1726 0.1839 0.1809 0.1752 0.3978 0.2343 0.3713
0.3590 0.3590 0.2555 0.3242 0.2657 0.3094 0.3023 0.2946 0.2836 0.2799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.42376161
Ewald energy TEWEN = 353059.68534054
-Hartree energ DENC = -403108.90513628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.85118740
PAW double counting = 61880.49144024 -60259.00792287
entropy T*S EENTRO = -0.00116804
eigenvalues EBANDS = -2394.33366150
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.84552559 eV
energy without entropy = -416.84435755 energy(sigma->0) = -416.84513624
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 101) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3433
total energy-change (2. order) :-0.7472391E-04 (-0.4331625E-07)
number of electron 674.0000009 magnetization -0.0006464
augmentation part 200.2064597 magnetization -0.0006989
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 -0.620209 electrons x Angstroem
Tr[quadrupol] -14430.067272
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011253 eV
added-field ion interaction -1.518266 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17014E-03 rms(broyden)= 0.16681E-03
rms(prec ) = 0.23265E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0859
8.5560 8.0122 2.8963 2.4799 1.6677 1.6677 1.5634 1.5634 1.3246 1.1504
1.1504 1.0146 0.8864 0.8864 0.8601 0.7898 0.6676 0.0559 0.6015 0.5800
0.4741 0.4285 0.1686 0.1729 0.1745 0.1816 0.1809 0.2237 0.4011 0.3857
0.3609 0.3609 0.2527 0.3338 0.3196 0.2657 0.3093 0.3024 0.2905 0.2826
0.2788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.12277323
Ewald energy TEWEN = 353059.68534054
-Hartree energ DENC = -403108.91638844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.85102471
PAW double counting = 61880.46437664 -60258.98081321
entropy T*S EENTRO = -0.00116898
eigenvalues EBANDS = -2398.02137812
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.84560032 eV
energy without entropy = -416.84443134 energy(sigma->0) = -416.84521066
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 102) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4794597E-04 (-0.3383055E-07)
number of electron 674.0000009 magnetization -0.0005452
augmentation part 200.2064640 magnetization -0.0005818
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 -0.620296 electrons x Angstroem
Tr[quadrupol] -14430.067396
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011257 eV
added-field ion interaction -1.518480 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14256E-03 rms(broyden)= 0.13859E-03
rms(prec ) = 0.20371E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0956
9.0909 8.0378 2.9323 2.4826 1.7837 1.6454 1.6454 1.6200 1.3192 1.1514
1.1514 1.0968 0.9217 0.9217 0.8654 0.7905 0.0565 0.6689 0.6068 0.6068
0.5301 0.4337 0.4337 0.1686 0.1722 0.1739 0.1815 0.1809 0.2219 0.4019
0.3829 0.2522 0.3616 0.3517 0.2657 0.2763 0.2825 0.2905 0.3021 0.3098
0.3208 0.3246
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.12255643
Ewald energy TEWEN = 353059.68534054
-Hartree energ DENC = -403108.91170760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.85090695
PAW double counting = 61880.44676945 -60258.96311021
entropy T*S EENTRO = -0.00116844
eigenvalues EBANDS = -2398.02586870
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.84564826 eV
energy without entropy = -416.84447983 energy(sigma->0) = -416.84525878
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 103) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2613
total energy-change (2. order) :-0.1611239E-04 (-0.1209951E-07)
number of electron 674.0000009 magnetization -0.0003787
augmentation part 200.2064702 magnetization -0.0003964
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.620296 electrons x Angstroem
Tr[quadrupol] -14429.973196
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011257 eV
added-field ion interaction -3.369219 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77629E-04 rms(broyden)= 0.70073E-04
rms(prec ) = 0.10119E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1063
9.6292 8.0373 2.9053 2.4815 1.9194 1.7298 1.7298 1.6501 1.2971 1.2271
1.1439 1.1439 0.9331 0.9331 0.8768 0.7722 0.7722 0.6809 0.0544 0.6168
0.5704 0.4756 0.4314 0.1684 0.1712 0.1739 0.1798 0.1809 0.4052 0.3947
0.2198 0.3609 0.3557 0.2519 0.3395 0.2664 0.3240 0.3154 0.3097 0.3004
0.2864 0.2817 0.2765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.27181729
Ewald energy TEWEN = 353059.68534054
-Hartree energ DENC = -403108.90128180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.85084714
PAW double counting = 61880.44001018 -60258.95627675
entropy T*S EENTRO = -0.00116822
eigenvalues EBANDS = -2396.18558607
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.84566437 eV
energy without entropy = -416.84449615 energy(sigma->0) = -416.84527497
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 104) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2607
total energy-change (2. order) :-0.1359134E-04 (-0.1185584E-07)
number of electron 674.0000009 magnetization -0.0003489
augmentation part 200.2064821 magnetization -0.0003550
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.620256 electrons x Angstroem
Tr[quadrupol] -14429.878611
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011255 eV
added-field ion interaction -5.219616 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50368E-04 rms(broyden)= 0.37690E-04
rms(prec ) = 0.47278E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1135
9.7800 8.1900 3.0429 2.4023 2.3495 1.7493 1.6376 1.6376 1.4469 1.2403
1.1434 1.1434 1.0095 0.8834 0.8834 0.8071 0.8071 0.0461 0.6759 0.6048
0.6048 0.5239 0.4394 0.4375 0.1686 0.1686 0.1740 0.1806 0.1777 0.2200
0.3943 0.3869 0.3612 0.3535 0.2519 0.3373 0.2686 0.2738 0.2738 0.2830
0.3200 0.3068 0.3113 0.2969
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.42142103
Ewald energy TEWEN = 353059.68534054
-Hartree energ DENC = -403108.88269833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.85080024
PAW double counting = 61880.44072595 -60258.95693002
entropy T*S EENTRO = -0.00116787
eigenvalues EBANDS = -2394.35380281
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.84567797 eV
energy without entropy = -416.84451009 energy(sigma->0) = -416.84528867
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 105) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2453
total energy-change (2. order) :-0.7078204E-05 (-0.8090995E-08)
number of electron 674.0000009 magnetization -0.0003489
augmentation part 200.2064821 magnetization -0.0003550
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.620287 electrons x Angstroem
Tr[quadrupol] -14429.878241
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011256 eV
added-field ion interaction -5.219880 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.42115602
Ewald energy TEWEN = 353059.68534054
-Hartree energ DENC = -403108.87293440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.85074685
PAW double counting = 61880.43837330 -60258.95454348
entropy T*S EENTRO = -0.00116780
eigenvalues EBANDS = -2394.36328939
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.84568504 eV
energy without entropy = -416.84451725 energy(sigma->0) = -416.84529578
--------------------------------------------------------------------------------------------------------
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 -73.6200 2 -73.6110 3 -73.6137 4 -73.6178 5 -73.6220
6 -73.6202 7 -73.6194 8 -73.6251 9 -73.6261 10 -73.6097
11 -73.6195 12 -73.6077 13 -73.6221 14 -73.6116 15 -73.6256
16 -73.6161 17 -74.1315 18 -74.1452 19 -74.1328 20 -74.1329
21 -74.1270 22 -74.1443 23 -74.1345 24 -74.1535 25 -74.1376
26 -74.1308 27 -74.1345 28 -74.1313 29 -74.1393 30 -74.1371
31 -74.1365 32 -74.1478 33 -74.1770 34 -74.1325 35 -74.1585
36 -74.1404 37 -74.1252 38 -74.1238 39 -74.1302 40 -74.1314
41 -74.1414 42 -74.1330 43 -74.1373 44 -74.1349 45 -74.1245
46 -74.1336 47 -74.1534 48 -74.1220 49 -73.6954 50 -73.5885
51 -73.6434 52 -73.6072 53 -73.6598 54 -73.5995 55 -73.6330
56 -73.6218 57 -73.6130 58 -73.6211 59 -73.6165 60 -73.6195
61 -73.6364 62 -73.6524 63 -73.6119 64 -73.6241 65 -39.8975
66 -39.8925 67 -39.5149 68 -39.9381 69 -76.2810 70 -76.0633
71 -77.4664 72 -77.5987 73 -95.5478
E-fermi : 0.0319 XC(G=0): -5.1433 alpha+bet : -5.3916
Fermi energy: 0.0318618280
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3350 1.00000
2 -22.0115 1.00000
3 -20.9240 1.00000
4 -20.6337 1.00000
5 -11.3225 1.00000
6 -9.5731 1.00000
7 -9.2174 1.00000
8 -8.4885 1.00000
9 -8.2048 1.00000
10 -7.7457 1.00000
11 -7.7347 1.00000
12 -7.7324 1.00000
13 -7.7281 1.00000
14 -7.7244 1.00000
15 -7.7216 1.00000
16 -7.7182 1.00000
17 -7.6251 1.00000
18 -7.2920 1.00000
19 -7.0943 1.00000
20 -7.0448 1.00000
21 -6.8008 1.00000
22 -6.7995 1.00000
23 -6.7973 1.00000
24 -6.6582 1.00000
25 -6.6569 1.00000
26 -6.6555 1.00000
27 -6.6513 1.00000
28 -6.6455 1.00000
29 -6.6383 1.00000
30 -6.6359 1.00000
31 -6.6324 1.00000
32 -6.6321 1.00000
33 -6.1981 1.00000
34 -6.1952 1.00000
35 -6.1931 1.00000
36 -5.9161 1.00000
37 -5.9045 1.00000
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63 -5.5298 1.00000
64 -5.5272 1.00000
65 -5.5232 1.00000
66 -5.4582 1.00000
67 -5.4118 1.00000
68 -5.4040 1.00000
69 -5.4012 1.00000
70 -5.4008 1.00000
71 -5.3973 1.00000
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74 -5.0588 1.00000
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102 -4.4000 1.00000
103 -4.3901 1.00000
104 -4.3899 1.00000
105 -4.3860 1.00000
106 -4.3826 1.00000
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111 -4.3738 1.00000
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114 -4.2645 1.00000
115 -4.2530 1.00000
116 -4.2474 1.00000
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128 -3.9402 1.00000
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219 -2.2699 1.00000
220 -2.2650 1.00000
221 -2.2576 1.00000
222 -2.2544 1.00000
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225 -2.2017 1.00000
226 -2.1963 1.00000
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229 -2.1870 1.00000
230 -2.1848 1.00000
231 -2.1393 1.00000
232 -2.1355 1.00000
233 -2.1292 1.00000
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235 -2.0664 1.00000
236 -2.0390 1.00000
237 -1.9941 1.00000
238 -1.9901 1.00000
239 -1.9889 1.00000
240 -1.9827 1.00000
241 -1.9800 1.00000
242 -1.9751 1.00000
243 -1.9089 1.00000
244 -1.9011 1.00000
245 -1.8985 1.00000
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248 -1.7805 1.00000
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250 -1.6117 1.00000
251 -1.5995 1.00000
252 -1.5971 1.00000
253 -1.5953 1.00000
254 -1.5892 1.00000
255 -1.5536 1.00000
256 -1.5417 1.00000
257 -1.5254 1.00000
258 -1.5198 1.00000
259 -1.5148 1.00000
260 -1.5111 1.00000
261 -1.5103 1.00000
262 -1.5054 1.00000
263 -1.4845 1.00000
264 -1.4818 1.00000
265 -1.4795 1.00000
266 -1.4766 1.00000
267 -1.4710 1.00000
268 -1.4644 1.00000
269 -1.3156 1.00000
270 -1.3084 1.00000
271 -1.3036 1.00000
272 -1.2978 1.00000
273 -1.2945 1.00000
274 -1.2915 1.00000
275 -1.2610 1.00000
276 -1.2415 1.00000
277 -1.2390 1.00000
278 -1.2363 1.00000
279 -1.2209 1.00000
280 -1.1967 1.00000
281 -1.1890 1.00000
282 -1.1861 1.00000
283 -1.1826 1.00000
284 -1.1792 1.00000
285 -1.1573 1.00000
286 -1.1492 1.00000
287 -1.0771 1.00000
288 -1.0519 1.00000
289 -1.0342 1.00000
290 -1.0273 1.00000
291 -1.0257 1.00000
292 -1.0163 1.00000
293 -1.0140 1.00000
294 -1.0054 1.00000
295 -0.9129 1.00000
296 -0.9115 1.00000
297 -0.9095 1.00000
298 -0.7363 1.00000
299 -0.7287 1.00000
300 -0.6917 1.00000
301 -0.5109 1.00000
302 -0.5084 1.00000
303 -0.5031 1.00000
304 -0.5010 1.00000
305 -0.4979 1.00000
306 -0.4966 1.00000
307 -0.4382 1.00000
308 -0.4348 1.00000
309 -0.3630 1.00000
310 -0.3161 1.00000
311 -0.3048 1.00000
312 -0.3008 1.00000
313 -0.2976 1.00000
314 -0.2649 1.00000
315 -0.2595 1.00000
316 -0.1892 1.00000
317 -0.1632 1.00000
318 -0.1560 1.00000
319 -0.0998 1.00063
320 -0.0989 1.00068
321 -0.0974 1.00078
322 0.0081 0.85615
323 0.0158 0.75625
324 0.0623 0.07585
325 0.0628 0.07168
326 0.0660 0.04622
327 0.0702 0.01900
328 0.0707 0.01621
329 0.0733 0.00317
330 0.0779 -0.01495
331 0.0792 -0.01866
332 0.0803 -0.02159
333 0.0880 -0.03360
334 0.0894 -0.03451
335 0.0970 -0.03462
336 0.1323 -0.00776
337 0.1328 -0.00754
338 0.1349 -0.00652
339 0.2007 -0.00001
340 0.2753 -0.00000
341 0.2896 -0.00000
342 0.2933 -0.00000
343 0.3030 -0.00000
344 0.3098 -0.00000
345 0.3120 -0.00000
346 0.3140 -0.00000
347 0.3292 -0.00000
348 0.3303 -0.00000
349 0.3346 -0.00000
350 0.3355 -0.00000
351 0.3384 -0.00000
352 0.3408 -0.00000
353 0.3767 -0.00000
354 0.4189 -0.00000
355 0.6170 -0.00000
356 0.6182 -0.00000
357 0.6188 -0.00000
358 0.6449 -0.00000
359 0.6455 -0.00000
360 0.6464 -0.00000
361 0.7141 -0.00000
362 0.9756 -0.00000
363 0.9900 -0.00000
364 1.0124 -0.00000
365 2.0983 0.00000
366 2.0998 0.00000
367 2.1001 0.00000
368 2.1019 0.00000
369 2.1024 0.00000
370 2.1042 0.00000
371 2.3552 0.00000
372 2.3818 0.00000
373 2.3989 0.00000
374 2.4021 0.00000
375 2.4178 0.00000
376 2.4208 0.00000
377 2.4465 0.00000
378 2.4684 0.00000
379 2.5507 0.00000
380 2.6254 0.00000
381 2.6372 0.00000
382 2.6385 0.00000
383 2.6389 0.00000
384 2.6650 0.00000
385 2.6865 0.00000
386 2.7656 0.00000
387 2.7742 0.00000
388 2.7791 0.00000
389 3.1085 0.00000
390 3.1158 0.00000
391 3.1238 0.00000
392 3.7129 0.00000
393 3.7345 0.00000
394 3.7470 0.00000
395 3.7561 0.00000
396 3.7817 0.00000
397 3.8175 0.00000
398 3.9096 0.00000
399 4.4910 0.00000
400 4.6078 0.00000
401 4.6462 0.00000
402 4.6691 0.00000
403 4.6951 0.00000
404 4.7318 0.00000
405 4.8289 0.00000
406 5.2100 0.00000
407 5.2767 0.00000
408 5.4960 0.00000
409 5.5715 0.00000
410 5.5951 0.00000
411 5.6024 0.00000
412 5.6165 0.00000
413 5.6454 0.00000
414 5.6783 0.00000
415 5.7291 0.00000
416 5.7662 0.00000
417 5.9617 0.00000
418 6.0255 0.00000
419 6.0582 0.00000
420 6.0686 0.00000
421 6.1282 0.00000
422 6.1382 0.00000
423 6.1748 0.00000
424 6.1891 0.00000
425 6.2507 0.00000
426 6.2967 0.00000
427 6.5067 0.00000
428 6.5422 0.00000
429 6.5959 0.00000
430 6.6067 0.00000
431 6.6371 0.00000
432 6.7101 0.00000
433 6.7249 0.00000
434 6.7561 0.00000
435 6.7716 0.00000
436 6.8617 0.00000
437 6.9309 0.00000
438 7.1335 0.00000
439 7.1662 0.00000
440 7.2030 0.00000
441 7.2598 0.00000
442 7.2963 0.00000
443 7.3408 0.00000
444 7.3581 0.00000
445 7.4106 0.00000
446 7.4219 0.00000
447 7.4610 0.00000
448 7.5329 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -24.3349 1.00000
2 -22.0115 1.00000
3 -20.9238 1.00000
4 -20.6336 1.00000
5 -11.3225 1.00000
6 -9.3366 1.00000
7 -9.2109 1.00000
8 -8.6442 1.00000
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10 -8.0352 1.00000
11 -8.0329 1.00000
12 -7.9672 1.00000
13 -7.7314 1.00000
14 -7.6274 1.00000
15 -7.3328 1.00000
16 -7.2859 1.00000
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spin component 2
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
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total charge-density along one line
soft charge-density along one line, spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.70197
E6 (eV) : -19.9343
E8 (eV) : -17.7676
% E8 : 47.13
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65229 1353.65229 1353.65229
Ewald 388655.71951387882.91969************ -526.29351 -163.90216 82.29488
Hartree399015.14255398420.29647************ -323.38047 -139.75248 84.09034
E(xc) -2991.04760 -2991.68235 -3010.21728 -0.79817 -0.07915 -0.01318
Local ************************805606.10692 828.41490 298.87185 -170.02606
n-local 306.42166 305.50817 242.85029 -0.78748 -0.34092 0.04426
augment 3335.95046 3335.86386 3452.17758 0.66963 -0.02109 -0.10729
Kinetic 9852.22286 9846.90155 10192.92212 21.48863 2.35180 3.76638
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.67415 -39.61779 -26.66988 0.02396 0.02151 -0.01801
-------------------------------------------------------------------------------------
Total -64.92420 -65.08235 4.91001 -0.66251 -2.85065 0.03133
in kB -33.63444 -33.71637 2.54367 -0.34322 -1.47680 0.01623
external pressure = -21.60 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
11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000
0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550
length of vectors
11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.220E+01 0.146E+02 -.782E+03 -.219E+01 -.146E+02 0.782E+03 -.949E-02 0.244E-01 0.371E+00 0.847E-04 0.102E-03 0.186E-02
-.463E+01 -.566E+01 -.784E+03 0.463E+01 0.567E+01 0.784E+03 0.689E-03 0.423E-03 0.406E+00 0.177E-03 -.114E-04 0.193E-02
0.269E+01 0.604E+01 -.786E+03 -.269E+01 -.607E+01 0.785E+03 0.942E-02 0.332E-01 0.388E+00 0.518E-04 0.253E-03 0.186E-02
0.704E+01 -.629E+01 -.777E+03 -.702E+01 0.636E+01 0.776E+03 -.136E-01 -.605E-01 0.411E+00 0.143E-04 -.481E-04 0.189E-02
-.171E+02 -.825E+01 -.744E+03 0.171E+02 0.823E+01 0.744E+03 0.542E-02 0.236E-01 0.333E+00 0.135E-03 -.300E-03 0.189E-02
-.911E+01 0.159E+02 -.741E+03 0.916E+01 -.160E+02 0.741E+03 -.726E-01 0.107E-01 0.357E+00 0.762E-04 -.626E-04 0.184E-02
-.127E+01 -.945E+01 -.716E+03 0.129E+01 0.945E+01 0.715E+03 -.285E-01 -.179E-02 0.262E+00 -.132E-03 -.258E-03 0.207E-02
-.106E+02 0.637E+01 -.770E+03 0.106E+02 -.648E+01 0.770E+03 -.154E-01 0.108E+00 0.440E+00 0.487E-04 0.455E-04 0.157E-02
-.669E+01 -.166E+02 -.754E+03 0.667E+01 0.167E+02 0.754E+03 0.164E-01 -.112E+00 0.493E+00 0.186E-04 0.171E-04 0.205E-02
-.145E+01 -.182E+01 -.790E+03 0.144E+01 0.183E+01 0.789E+03 0.118E-01 0.381E-02 0.359E+00 -.637E-04 0.320E-03 0.169E-02
0.443E+01 -.195E+02 -.769E+03 -.444E+01 0.195E+02 0.769E+03 0.127E-01 0.307E-01 0.303E+00 -.208E-03 -.433E-04 0.200E-02
-.339E+01 0.666E+01 -.786E+03 0.340E+01 -.665E+01 0.785E+03 -.135E-01 0.546E-02 0.378E+00 -.734E-04 0.166E-03 0.169E-02
0.162E+02 0.624E+02 -.241E+04 -.167E+02 -.632E+02 0.240E+04 0.424E+00 0.805E+00 0.237E+01 -.105E-03 -.421E-04 0.559E-03
0.257E+02 0.614E+02 -.261E+04 -.257E+02 -.616E+02 0.261E+04 0.166E-01 0.230E+00 0.902E+00 0.914E-04 0.179E-03 0.475E-03
0.700E+02 0.552E+02 -.251E+04 -.705E+02 -.560E+02 0.251E+04 0.523E+00 0.767E+00 0.225E+01 0.847E-04 0.938E-04 0.440E-03
-.137E+02 0.679E+02 -.259E+04 0.137E+02 -.680E+02 0.259E+04 -.371E-01 0.996E-01 0.804E+00 -.108E-03 0.661E-04 0.500E-03
0.238E+02 -.832E+02 -.246E+04 -.235E+02 0.840E+02 0.246E+04 -.295E+00 -.788E+00 0.191E+01 -.110E-03 -.159E-03 0.589E-03
0.106E+02 -.242E+02 -.263E+04 -.107E+02 0.243E+02 0.263E+04 0.605E-01 -.409E-01 0.815E+00 -.121E-03 -.122E-03 0.489E-03
0.509E+02 -.295E+02 -.257E+04 -.513E+02 0.297E+02 0.257E+04 0.347E+00 -.230E+00 0.113E+01 0.981E-04 -.539E-04 0.467E-03
0.793E+01 0.788E+01 -.264E+04 -.794E+01 -.786E+01 0.264E+04 0.156E-01 -.150E-01 0.907E+00 0.125E-03 0.104E-04 0.484E-03
0.131E+02 0.191E+02 -.264E+04 -.132E+02 -.193E+02 0.264E+04 0.470E-01 0.121E+00 0.908E+00 0.135E-03 0.174E-03 0.405E-03
0.783E+00 0.120E+02 -.262E+04 -.849E+00 -.120E+02 0.262E+04 0.782E-01 0.164E-01 0.933E+00 0.984E-04 0.109E-03 0.319E-03
-.258E+02 0.196E+02 -.263E+04 0.257E+02 -.197E+02 0.263E+04 0.231E-01 0.613E-01 0.867E+00 -.118E-03 0.886E-04 0.378E-03
-.812E+02 0.236E+02 -.251E+04 0.817E+02 -.238E+02 0.251E+04 -.388E+00 0.195E+00 0.780E+00 -.762E-04 -.455E-04 0.455E-03
-.122E+02 -.209E+02 -.264E+04 0.122E+02 0.209E+02 0.264E+04 -.390E-01 -.416E-01 0.874E+00 0.728E-04 0.373E-04 0.502E-03
-.454E+02 -.871E+02 -.247E+04 0.458E+02 0.876E+02 0.247E+04 -.364E+00 -.359E+00 0.210E+00 -.114E-03 -.138E-03 0.629E-03
-.609E+01 -.502E+02 -.262E+04 0.613E+01 0.503E+02 0.262E+04 -.378E-01 -.878E-01 0.845E+00 -.756E-04 -.131E-03 0.556E-03
-.344E+02 -.293E+02 -.262E+04 0.344E+02 0.293E+02 0.262E+04 -.244E-01 -.316E-01 0.869E+00 0.131E-03 -.697E-04 0.478E-03
-.547E+02 0.696E+02 -.285E+03 0.593E+02 -.762E+02 0.286E+03 -.444E+01 0.673E+01 -.993E+00 -.195E-04 0.476E-05 -.782E-04
-.523E+02 -.662E+02 -.271E+03 0.569E+02 0.721E+02 0.266E+03 -.403E+01 -.542E+01 0.419E+01 -.205E-04 -.266E-04 -.635E-04
-.393E+02 0.264E+02 -.312E+03 0.470E+02 -.295E+02 0.314E+03 -.747E+01 0.300E+01 -.212E+01 0.122E-04 -.281E-05 -.982E-04
0.171E+02 -.946E+02 -.324E+03 -.173E+02 0.103E+03 0.326E+03 -.226E-01 -.811E+01 -.193E+01 0.170E-04 -.302E-04 -.117E-03
-.166E+02 -.612E+02 -.175E+04 -.205E+02 0.675E+02 0.177E+04 0.363E+02 -.666E+01 -.175E+02 -.720E-04 -.920E-04 -.461E-03
0.171E+03 0.237E+01 -.182E+04 -.206E+03 -.272E+02 0.181E+04 0.347E+02 0.247E+02 0.158E+02 0.132E-03 -.460E-04 -.645E-03
-.246E+03 0.187E+03 -.154E+04 0.280E+03 -.210E+03 0.152E+04 -.339E+02 0.225E+02 0.249E+02 -.172E-03 0.103E-03 -.667E-03
0.230E+03 -.104E+03 -.158E+04 -.275E+03 0.126E+03 0.157E+04 0.438E+02 -.222E+02 0.144E+02 0.121E-03 -.814E-04 -.700E-03
-.755E+02 0.208E+02 -.171E+04 0.769E+02 -.195E+02 0.172E+04 0.142E+00 -.187E+01 -.831E+01 -.583E-04 0.159E-04 -.716E-03
-----------------------------------------------------------------------------------------------
-.652E+02 -.133E+02 -.289E+02 0.000E+00 0.227E-12 -.186E-10 0.652E+02 0.133E+02 0.288E+02 -.484E-04 -.149E-03 0.724E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00274 6.36648 0.01894 0.002222 -0.002587 -0.007432
9.61911 8.76648 0.01506 -0.000727 -0.000771 -0.001213
8.23295 6.36690 0.01707 -0.000779 -0.000103 -0.015205
6.84486 8.76731 0.02347 -0.000476 -0.001797 -0.009266
12.38809 3.96462 0.02004 0.004854 -0.002292 -0.007606
11.00450 1.56242 0.02944 0.002044 -0.003510 -0.001405
9.61864 3.96434 0.02064 0.001153 -0.003017 -0.012901
2.69000 1.56596 0.02266 0.000990 -0.000124 0.000728
15.16032 8.76650 0.02815 0.003185 -0.002001 -0.007768
13.77225 6.36762 0.01555 0.002339 -0.002434 -0.004032
12.38792 8.76552 0.02165 0.003158 -0.003172 0.000999
5.45902 6.36667 0.01407 0.001280 -0.000177 -0.008971
8.23137 1.56202 0.02564 0.001627 -0.002324 -0.004486
6.84707 3.96342 0.01794 -0.001300 -0.000716 -0.016598
5.46037 1.56337 0.02657 0.000265 -0.002993 -0.003012
4.07381 3.96385 0.01698 0.000006 0.001593 -0.007598
12.38879 7.16156 2.31738 0.002913 -0.001385 -0.008016
11.00555 4.75856 2.31454 0.002559 0.000955 -0.018969
9.61986 7.16465 2.31233 0.003675 -0.002771 -0.018578
13.77542 4.76102 2.30849 0.004707 -0.000897 -0.004494
11.00480 9.56120 2.32249 0.003691 0.004569 -0.008299
4.08076 2.36407 2.32341 0.004477 0.005726 0.003911
8.23606 9.56706 2.31293 -0.002002 0.004334 -0.009756
12.39544 2.36007 2.32257 0.001512 0.006133 -0.001464
8.23335 4.76058 2.30769 -0.003535 -0.003068 -0.019795
6.84485 7.16234 2.30923 0.003103 -0.004355 -0.018090
5.46026 4.75993 2.30566 0.005837 0.000969 -0.016211
15.16044 7.15997 2.31373 -0.000978 0.000583 -0.011377
9.61977 2.35694 2.31945 -0.004410 0.007026 -0.006179
13.77410 9.56134 2.32503 0.001394 -0.000522 -0.005541
6.84696 2.36039 2.32108 0.003820 0.008335 -0.011119
16.54821 9.55789 2.33069 -0.000493 0.006562 -0.012855
5.46400 3.15600 4.57735 0.031722 0.013084 0.032667
4.07062 5.55505 4.55314 -0.004554 0.003997 -0.001829
2.68927 3.15510 4.57883 0.002062 0.002800 0.000339
12.38600 5.55248 4.56860 0.005602 0.001326 -0.011118
6.84646 0.75731 4.58632 0.001626 0.000654 -0.003710
11.00350 7.95933 4.57958 0.004499 0.006589 -0.012655
4.07491 0.76065 4.58262 0.002271 0.003934 -0.006895
13.77536 7.96350 4.57514 0.003705 0.004493 -0.005259
9.62490 5.55540 4.56007 0.004717 0.003285 -0.036767
8.24014 3.15284 4.56646 -0.018446 -0.002641 -0.025895
6.84932 5.55802 4.54852 -0.004618 0.003562 -0.040339
11.00967 3.14657 4.57422 0.012997 -0.002314 -0.032834
8.23212 7.97649 4.55654 -0.000546 0.019732 -0.043129
1.30327 0.75808 4.58519 -0.000279 0.009090 -0.008151
5.46070 7.95772 4.58032 0.002973 0.012869 -0.029226
9.61993 0.75484 4.58805 -0.001848 0.009840 -0.009683
6.84588 3.94739 6.83695 -0.035261 -0.007113 -0.038704
5.45662 1.54557 6.88736 -0.002799 -0.009978 -0.007155
4.05502 3.95124 6.85200 -0.013129 0.001533 -0.013515
8.23328 1.55043 6.88486 0.005059 -0.009762 -0.024219
5.45961 6.36143 6.83035 -0.018237 0.046174 -0.058020
15.15659 8.75664 6.88988 0.000633 0.008134 -0.010696
13.75779 6.36321 6.84336 0.000215 0.004434 -0.001221
12.38675 8.75750 6.88635 0.002123 0.010066 -0.009444
2.68248 1.54871 6.88682 0.009083 0.008165 -0.013872
12.38214 3.95280 6.87742 0.012242 0.007642 -0.013639
11.00163 1.55071 6.89083 0.006721 0.002053 -0.021345
9.63406 3.94987 6.85157 0.072270 -0.005876 -0.112536
9.61872 8.76104 6.87972 0.006716 0.010605 -0.013675
8.25064 6.38385 6.80749 0.060746 0.145608 -0.217158
6.84857 8.76033 6.88227 -0.003638 0.010906 -0.014394
11.00452 6.35766 6.87660 -0.000324 0.000817 -0.019842
8.21428 3.96342 9.34904 0.155360 0.183659 -0.180074
8.16012 5.40820 8.71659 0.529639 0.479778 -0.450689
5.55819 4.86381 9.53668 0.270356 -0.052446 0.027726
4.70174 6.13733 9.51393 -0.146110 0.223547 0.039007
7.65688 4.76436 9.24551 -0.932300 -0.362428 -0.167659
4.67466 5.19385 9.28215 -0.162423 -0.093946 0.086499
8.65535 3.46459 11.03164 -0.405454 -0.243625 0.574926
6.47560 4.72179 11.44352 -1.025889 0.140842 -0.173305
7.69002 4.13215 11.90333 1.526408 -0.594862 1.340087
-----------------------------------------------------------------------------------
total drift: -0.000499 0.000259 -0.001831
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.5476569951 eV
energy without entropy= -454.5464891978 energy(sigma->0) = -454.54726773
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.791
2 0.375 0.213 7.202 7.791
3 0.374 0.214 7.203 7.791
4 0.375 0.214 7.202 7.792
5 0.375 0.214 7.202 7.791
6 0.376 0.214 7.203 7.792
7 0.375 0.214 7.202 7.791
8 0.376 0.214 7.202 7.791
9 0.375 0.214 7.202 7.791
10 0.375 0.213 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 0.214 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 7.197 7.835
18 0.366 0.274 7.197 7.836
19 0.365 0.273 7.198 7.836
20 0.365 0.274 7.198 7.837
21 0.365 0.272 7.198 7.835
22 0.366 0.274 7.197 7.836
23 0.365 0.273 7.197 7.836
24 0.366 0.274 7.195 7.835
25 0.366 0.274 7.198 7.837
26 0.365 0.273 7.198 7.837
27 0.366 0.274 7.198 7.838
28 0.365 0.273 7.198 7.837
29 0.365 0.273 7.197 7.836
30 0.365 0.273 7.197 7.835
31 0.366 0.273 7.197 7.836
32 0.366 0.273 7.196 7.834
33 0.366 0.276 7.191 7.833
34 0.366 0.274 7.200 7.840
35 0.366 0.275 7.194 7.835
36 0.366 0.273 7.198 7.837
37 0.365 0.272 7.198 7.835
38 0.365 0.271 7.199 7.835
39 0.365 0.273 7.198 7.836
40 0.365 0.273 7.198 7.836
41 0.367 0.274 7.199 7.839
42 0.366 0.274 7.198 7.838
43 0.367 0.275 7.199 7.841
44 0.366 0.274 7.199 7.839
45 0.366 0.274 7.202 7.841
46 0.365 0.274 7.198 7.837
47 0.366 0.274 7.194 7.834
48 0.365 0.273 7.199 7.837
49 0.364 0.218 7.211 7.793
50 0.374 0.213 7.207 7.794
51 0.365 0.212 7.210 7.787
52 0.375 0.214 7.205 7.795
53 0.368 0.216 7.214 7.798
54 0.375 0.214 7.205 7.793
55 0.376 0.215 7.208 7.800
56 0.376 0.215 7.202 7.793
57 0.375 0.214 7.203 7.792
58 0.376 0.215 7.203 7.794
59 0.375 0.215 7.202 7.792
60 0.377 0.217 7.215 7.809
61 0.376 0.217 7.201 7.794
62 0.384 0.226 7.225 7.836
63 0.375 0.215 7.204 7.794
64 0.376 0.216 7.203 7.795
65 1.165 0.677 0.367 2.209
66 1.197 0.716 0.367 2.280
67 1.166 0.656 0.356 2.179
68 1.185 0.637 0.356 2.179
69 0.148 0.643 0.000 0.791
70 0.148 0.639 0.000 0.787
71 0.155 0.623 0.000 0.778
72 0.155 0.625 0.000 0.781
73 0.521 0.699 0.115 1.335
--------------------------------------------------
tot 29.53 21.54 462.43 513.51
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): 7765.290
User time (sec): 7310.472
System time (sec): 454.818
Elapsed time (sec): 7768.033
Maximum memory used (kb): 211924.
Average memory used (kb): N/A
Minor page faults: 210031
Major page faults: 0
Voluntary context switches: 4057