iterations/neb1_max2_image01_iter11_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.27 09:35:05
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.661 0.663 0.001- 10 2.77 3 2.77 11 2.77 2 2.77 7 2.77 5 2.77 19 2.79 17 2.80
18 2.80
2 0.411 0.913 0.000- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80
21 2.81
3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.77 14 2.78 26 2.79 25 2.80
19 2.80
4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 8 2.77 3 2.77 2 2.77 26 2.79 23 2.80
32 2.80
5 0.911 0.413 0.001- 7 2.77 6 2.77 8 2.77 16 2.77 10 2.77 1 2.77 18 2.79 20 2.79
24 2.81
6 0.911 0.163 0.001- 4 2.77 9 2.77 5 2.77 8 2.77 7 2.77 13 2.77 29 2.79 32 2.80
24 2.80
7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 3 2.77 13 2.78 25 2.79 18 2.80
29 2.80
8 0.161 0.163 0.001- 16 2.77 15 2.77 2 2.77 5 2.77 6 2.77 4 2.77 23 2.79 24 2.80
22 2.81
9 0.911 0.913 0.001- 13 2.77 6 2.77 12 2.77 11 2.77 10 2.77 4 2.77 28 2.79 30 2.80
32 2.80
10 0.911 0.663 0.000- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 28 2.80 17 2.80
20 2.80
11 0.661 0.913 0.001- 10 2.77 2 2.77 1 2.77 13 2.77 15 2.77 9 2.77 21 2.80 17 2.80
30 2.80
12 0.161 0.663 0.000- 9 2.77 4 2.77 10 2.77 16 2.77 3 2.77 14 2.78 26 2.79 28 2.80
27 2.80
13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.78 29 2.80 31 2.80
30 2.80
14 0.411 0.413 0.001- 15 2.77 7 2.77 13 2.77 16 2.77 3 2.78 12 2.78 27 2.79 25 2.79
31 2.81
15 0.411 0.163 0.001- 8 2.77 2 2.77 11 2.77 13 2.77 14 2.77 16 2.77 31 2.80 21 2.80
22 2.80
16 0.161 0.413 0.001- 8 2.77 15 2.77 5 2.77 14 2.77 12 2.77 10 2.78 27 2.79 20 2.79
22 2.81
17 0.745 0.746 0.080- 40 2.77 19 2.77 36 2.77 21 2.77 28 2.77 38 2.77 30 2.77 18 2.77
20 2.77 1 2.80 10 2.80 11 2.80
18 0.745 0.496 0.080- 41 2.75 36 2.76 20 2.77 17 2.77 25 2.77 24 2.77 29 2.77 44 2.77
19 2.78 5 2.79 7 2.80 1 2.80
19 0.495 0.746 0.080- 45 2.76 41 2.76 21 2.77 17 2.77 23 2.77 38 2.77 26 2.78 25 2.78
18 2.78 1 2.79 3 2.80 2 2.80
20 0.995 0.496 0.080- 34 2.75 24 2.77 36 2.77 18 2.77 28 2.77 22 2.77 27 2.77 17 2.77
35 2.78 16 2.79 5 2.79 10 2.80
21 0.495 0.996 0.080- 19 2.77 30 2.77 23 2.77 38 2.77 17 2.77 37 2.77 31 2.77 22 2.77
39 2.77 15 2.80 11 2.80 2 2.81
22 0.245 0.246 0.080- 27 2.76 31 2.76 33 2.76 35 2.76 39 2.77 23 2.77 24 2.77 20 2.77
21 2.77 15 2.80 16 2.81 8 2.81
23 0.245 0.997 0.080- 45 2.75 24 2.76 21 2.77 22 2.77 19 2.77 32 2.78 39 2.78 26 2.78
46 2.78 8 2.79 4 2.80 2 2.80
24 0.995 0.246 0.080- 44 2.75 23 2.76 20 2.77 35 2.77 46 2.77 22 2.77 18 2.77 32 2.78
29 2.78 8 2.80 6 2.80 5 2.81
25 0.495 0.496 0.079- 43 2.75 41 2.77 42 2.77 31 2.77 18 2.77 27 2.77 29 2.77 19 2.78
26 2.78 7 2.79 14 2.79 3 2.80
26 0.244 0.746 0.079- 43 2.75 45 2.77 32 2.77 28 2.77 47 2.77 27 2.77 19 2.78 25 2.78
23 2.78 4 2.79 3 2.79 12 2.79
27 0.245 0.496 0.079- 43 2.75 34 2.76 22 2.76 31 2.77 20 2.77 25 2.77 26 2.77 28 2.77
33 2.79 16 2.79 14 2.79 12 2.80
28 0.995 0.746 0.079- 34 2.76 20 2.77 17 2.77 47 2.77 26 2.77 40 2.77 30 2.77 32 2.77
27 2.77 9 2.79 10 2.80 12 2.80
29 0.745 0.246 0.080- 42 2.75 44 2.76 32 2.77 30 2.77 25 2.77 18 2.77 31 2.77 48 2.78
24 2.78 6 2.79 13 2.80 7 2.80
30 0.744 0.996 0.080- 40 2.76 21 2.77 37 2.77 31 2.77 17 2.77 29 2.77 28 2.77 48 2.77
32 2.77 9 2.80 13 2.80 11 2.80
31 0.495 0.246 0.080- 42 2.75 22 2.76 27 2.77 33 2.77 30 2.77 25 2.77 21 2.77 29 2.77
37 2.77 15 2.80 13 2.80 14 2.81
32 0.995 0.996 0.080- 47 2.75 48 2.77 29 2.77 26 2.77 46 2.77 28 2.77 30 2.77 23 2.78
24 2.78 6 2.80 4 2.80 9 2.80
33 0.329 0.329 0.158- 49 2.75 22 2.76 37 2.77 31 2.77 39 2.77 34 2.77 43 2.77 35 2.77
42 2.78 27 2.79 51 2.80 50 2.81
34 0.078 0.579 0.157- 20 2.75 28 2.76 27 2.76 35 2.77 36 2.77 33 2.77 40 2.78 53 2.78
43 2.78 47 2.78 55 2.80 51 2.81
35 0.079 0.329 0.158- 22 2.76 44 2.77 39 2.77 34 2.77 24 2.77 46 2.77 36 2.77 33 2.77
51 2.77 20 2.78 58 2.80 57 2.81
36 0.828 0.578 0.157- 41 2.76 18 2.76 17 2.77 20 2.77 34 2.77 35 2.77 44 2.77 38 2.78
55 2.78 40 2.78 64 2.81 58 2.81
37 0.578 0.079 0.158- 40 2.77 39 2.77 38 2.77 33 2.77 30 2.77 21 2.77 42 2.77 31 2.77
48 2.78 52 2.80 56 2.80 50 2.80
38 0.578 0.829 0.158- 21 2.77 41 2.77 37 2.77 17 2.77 45 2.77 40 2.77 39 2.77 19 2.77
36 2.78 64 2.80 61 2.80 56 2.81
39 0.328 0.080 0.158- 45 2.76 35 2.77 22 2.77 37 2.77 46 2.77 33 2.77 21 2.77 38 2.77
23 2.78 61 2.80 50 2.80 57 2.81
40 0.828 0.830 0.157- 30 2.76 48 2.77 37 2.77 17 2.77 47 2.77 28 2.77 38 2.77 34 2.78
55 2.78 36 2.78 54 2.81 56 2.81
41 0.579 0.579 0.157- 18 2.75 36 2.76 62 2.76 19 2.76 25 2.77 38 2.77 43 2.78 42 2.78
44 2.78 60 2.79 45 2.80 64 2.82
42 0.579 0.328 0.157- 29 2.75 31 2.75 48 2.76 25 2.77 44 2.77 37 2.77 33 2.78 41 2.78
49 2.78 43 2.78 60 2.79 52 2.82
43 0.328 0.580 0.156- 25 2.75 26 2.75 27 2.75 33 2.77 41 2.78 47 2.78 34 2.78 42 2.78
45 2.78 53 2.79 62 2.79 49 2.80
44 0.830 0.328 0.157- 46 2.75 24 2.75 29 2.76 48 2.76 35 2.77 60 2.77 36 2.77 42 2.77
18 2.77 41 2.78 58 2.81 59 2.82
45 0.327 0.831 0.157- 23 2.75 46 2.75 62 2.76 39 2.76 19 2.76 26 2.77 47 2.77 38 2.77
43 2.78 41 2.80 63 2.82 61 2.82
46 0.078 0.079 0.158- 44 2.75 45 2.75 35 2.77 39 2.77 47 2.77 24 2.77 32 2.77 48 2.77
23 2.78 63 2.80 57 2.80 59 2.81
47 0.078 0.830 0.157- 53 2.75 32 2.75 48 2.76 46 2.77 45 2.77 40 2.77 28 2.77 26 2.77
43 2.78 34 2.78 63 2.81 54 2.82
48 0.828 0.079 0.158- 47 2.76 42 2.76 44 2.76 40 2.77 32 2.77 46 2.77 30 2.77 29 2.78
37 2.78 52 2.79 54 2.80 59 2.80
49 0.412 0.412 0.235- 66 2.74 33 2.75 52 2.78 50 2.78 42 2.78 53 2.79 51 2.79 43 2.80
60 2.80 62 2.82
50 0.412 0.161 0.237- 61 2.75 56 2.76 57 2.77 52 2.78 49 2.78 51 2.80 39 2.80 37 2.80
33 2.81
51 0.159 0.413 0.236- 58 2.75 57 2.77 55 2.77 35 2.77 49 2.79 50 2.80 53 2.80 33 2.80
34 2.81
52 0.662 0.162 0.237- 54 2.76 56 2.77 59 2.77 49 2.78 50 2.78 60 2.79 48 2.79 37 2.80
42 2.82
53 0.161 0.664 0.235- 47 2.75 68 2.76 54 2.76 63 2.76 34 2.78 43 2.79 55 2.79 49 2.79
62 2.80 51 2.80
54 0.911 0.913 0.237- 52 2.76 53 2.76 59 2.77 56 2.77 55 2.77 63 2.78 48 2.80 40 2.81
47 2.82
55 0.910 0.663 0.236- 64 2.75 56 2.76 54 2.77 51 2.77 58 2.78 40 2.78 36 2.78 53 2.79
34 2.80
56 0.661 0.912 0.237- 55 2.76 50 2.76 64 2.77 52 2.77 61 2.77 54 2.77 37 2.80 38 2.81
40 2.81
57 0.161 0.162 0.237- 63 2.76 61 2.76 59 2.77 51 2.77 50 2.77 58 2.77 46 2.80 39 2.81
35 2.81
58 0.911 0.412 0.237- 60 2.74 51 2.75 59 2.77 64 2.77 57 2.77 55 2.78 35 2.80 44 2.81
36 2.81
59 0.912 0.162 0.237- 60 2.76 63 2.76 57 2.77 54 2.77 52 2.77 58 2.77 48 2.80 46 2.81
44 2.82
60 0.664 0.412 0.235- 58 2.74 59 2.76 64 2.77 44 2.77 41 2.79 52 2.79 42 2.79 49 2.80
62 2.81
61 0.411 0.913 0.237- 62 2.74 50 2.75 57 2.76 56 2.77 63 2.77 64 2.78 39 2.80 38 2.80
45 2.82
62 0.412 0.666 0.234- 66 2.25 61 2.74 64 2.75 45 2.76 63 2.76 41 2.76 43 2.79 53 2.80
60 2.81 49 2.82
63 0.161 0.913 0.237- 57 2.76 62 2.76 59 2.76 53 2.76 61 2.77 54 2.78 46 2.80 47 2.81
45 2.82
64 0.662 0.663 0.237- 62 2.75 55 2.75 56 2.77 60 2.77 58 2.77 61 2.78 38 2.80 36 2.81
41 2.82
65 0.541 0.401 0.320- 69 0.97 66 1.61
66 0.450 0.560 0.303- 69 1.02 65 1.61 62 2.25 49 2.74
67 0.252 0.501 0.326- 70 0.99 68 1.57
68 0.104 0.634 0.325- 70 0.99 67 1.57 53 2.76
69 0.447 0.479 0.318- 65 0.97 66 1.02
70 0.152 0.532 0.322- 68 0.99 67 0.99
71 0.599 0.388 0.381-
72 0.329 0.520 0.399-
73 0.471 0.407 0.406-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6660
direct lattice vectors reciprocal lattice vectors
11.086899180 0.000000000 0.000000000 0.090196545 -0.052074996 0.000000000
5.543449320 9.601536500 0.000000000 0.000000000 0.104149997 0.000000000
0.000000000 0.000000000 29.052411640 0.000000000 0.000000000 0.034420550
length of vectors
11.086899180 11.086899184 29.052411640 0.104149997 0.104149997 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660946660 0.663145820 0.000633120
0.411155810 0.913075760 0.000450760
0.411134500 0.663168200 0.000557060
0.160882360 0.913211530 0.000692450
0.911015350 0.412957990 0.000698070
0.911335870 0.162786080 0.000974460
0.661245280 0.412925120 0.000679550
0.161248080 0.163161910 0.000813340
0.910911810 0.913078560 0.000819430
0.910679870 0.663188030 0.000497880
0.660990650 0.912928630 0.000673010
0.160849890 0.663156320 0.000390120
0.661222500 0.162629690 0.000838650
0.411293870 0.412778460 0.000551150
0.411150340 0.162883240 0.000966380
0.161127680 0.412808090 0.000685840
0.744575410 0.745986330 0.079758270
0.745059910 0.495745770 0.079635910
0.494726880 0.746321590 0.079549910
0.994684250 0.495960040 0.079504000
0.494845850 0.995875860 0.079905280
0.245259850 0.246453680 0.080217760
0.244756280 0.996701980 0.079546770
0.995455930 0.245997340 0.079952000
0.494979560 0.495795800 0.079325410
0.244440580 0.746166010 0.079257950
0.244845560 0.495764630 0.079327160
0.994536840 0.745873550 0.079487240
0.745063630 0.245582890 0.079740510
0.744477860 0.995955510 0.079974480
0.494686850 0.245989750 0.079921300
0.994782770 0.995920040 0.080046190
0.328660670 0.329315320 0.157895950
0.077898980 0.578866680 0.156696820
0.078609800 0.328954640 0.157809070
0.828214670 0.578480440 0.157319880
0.578030470 0.079006680 0.157877880
0.578084400 0.829164410 0.157657820
0.328056550 0.079558780 0.157814100
0.827885290 0.829710120 0.157413570
0.579090960 0.578908100 0.156857670
0.579405970 0.328433120 0.156988660
0.328464490 0.579569460 0.156298960
0.829871720 0.327651660 0.157300260
0.326920620 0.831432220 0.156662780
0.078232400 0.079496220 0.157846040
0.077822280 0.829826940 0.157258390
0.828489440 0.078956550 0.157843740
0.411658120 0.411804940 0.235078620
0.411628110 0.161087270 0.237208960
0.159159660 0.412800200 0.236366070
0.662089930 0.161552110 0.236774930
0.160831310 0.664154610 0.234557710
0.911096660 0.912546830 0.237069820
0.909694770 0.663339920 0.235623430
0.661363780 0.912378310 0.237073770
0.161358170 0.161867200 0.237231410
0.911271300 0.412092220 0.236842340
0.911820980 0.161804250 0.237221640
0.664165720 0.411943130 0.235365180
0.411388640 0.913218250 0.236875390
0.412048510 0.666012390 0.234224810
0.161430060 0.913166050 0.236824410
0.661747140 0.662685900 0.236807650
0.541247370 0.401075500 0.319824940
0.450183370 0.560306720 0.303117330
0.252231840 0.500566360 0.326355090
0.104064350 0.634161690 0.324845050
0.447174890 0.479375240 0.318402900
0.152085610 0.531715720 0.322085410
0.598512520 0.387607890 0.380916930
0.328763950 0.520489750 0.399191270
0.471040140 0.407261400 0.406283310
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065515 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716666 0.034716666 0.034420550
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 -0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970586
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899180 0.000000000 0.000000000 0.090196545 -0.052074996 0.000000000
5.543449320 9.601536500 0.000000000 0.000000000 0.104149997 0.000000000
0.000000000 0.000000000 29.052411640 0.000000000 0.000000000 0.034420550
length of vectors
11.086899180 11.086899184 29.052411640 0.104149997 0.104149997 0.034420550
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006551 -0.01735833 0.00000000 0.222
0.03006551 0.01735833 0.00000000 0.222
0.00000000 0.03471667 0.00000000 0.222
-0.03006551 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 -0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.66094666 0.66314582 0.00063312
0.41115581 0.91307576 0.00045076
0.41113450 0.66316820 0.00055706
0.16088236 0.91321153 0.00069245
0.91101535 0.41295799 0.00069807
0.91133587 0.16278608 0.00097446
0.66124528 0.41292512 0.00067955
0.16124808 0.16316191 0.00081334
0.91091181 0.91307856 0.00081943
0.91067987 0.66318803 0.00049788
0.66099065 0.91292863 0.00067301
0.16084989 0.66315632 0.00039012
0.66122250 0.16262969 0.00083865
0.41129387 0.41277846 0.00055115
0.41115034 0.16288324 0.00096638
0.16112768 0.41280809 0.00068584
0.74457541 0.74598633 0.07975827
0.74505991 0.49574577 0.07963591
0.49472688 0.74632159 0.07954991
0.99468425 0.49596004 0.07950400
0.49484585 0.99587586 0.07990528
0.24525985 0.24645368 0.08021776
0.24475628 0.99670198 0.07954677
0.99545593 0.24599734 0.07995200
0.49497956 0.49579580 0.07932541
0.24444058 0.74616601 0.07925795
0.24484556 0.49576463 0.07932716
0.99453684 0.74587355 0.07948724
0.74506363 0.24558289 0.07974051
0.74447786 0.99595551 0.07997448
0.49468685 0.24598975 0.07992130
0.99478277 0.99592004 0.08004619
0.32866067 0.32931532 0.15789595
0.07789898 0.57886668 0.15669682
0.07860980 0.32895464 0.15780907
0.82821467 0.57848044 0.15731988
0.57803047 0.07900668 0.15787788
0.57808440 0.82916441 0.15765782
0.32805655 0.07955878 0.15781410
0.82788529 0.82971012 0.15741357
0.57909096 0.57890810 0.15685767
0.57940597 0.32843312 0.15698866
0.32846449 0.57956946 0.15629896
0.82987172 0.32765166 0.15730026
0.32692062 0.83143222 0.15666278
0.07823240 0.07949622 0.15784604
0.07782228 0.82982694 0.15725839
0.82848944 0.07895655 0.15784374
0.41165812 0.41180494 0.23507862
0.41162811 0.16108727 0.23720896
0.15915966 0.41280020 0.23636607
0.66208993 0.16155211 0.23677493
0.16083131 0.66415461 0.23455771
0.91109666 0.91254683 0.23706982
0.90969477 0.66333992 0.23562343
0.66136378 0.91237831 0.23707377
0.16135817 0.16186720 0.23723141
0.91127130 0.41209222 0.23684234
0.91182098 0.16180425 0.23722164
0.66416572 0.41194313 0.23536518
0.41138864 0.91321825 0.23687539
0.41204851 0.66601239 0.23422481
0.16143006 0.91316605 0.23682441
0.66174714 0.66268590 0.23680765
0.54124737 0.40107550 0.31982494
0.45018337 0.56030672 0.30311733
0.25223184 0.50056636 0.32635509
0.10406435 0.63416169 0.32484505
0.44717489 0.47937524 0.31840290
0.15208561 0.53171572 0.32208541
0.59851252 0.38760789 0.38091693
0.32876395 0.52048975 0.39919127
0.47104014 0.40726140 0.40628331
position of ions in cartesian coordinates (Angst):
11.00396423 6.36721880 0.01839366
9.62003221 8.76693024 0.01309567
8.23444606 6.36743368 0.01618394
6.84602834 8.76823384 0.02011734
12.38954703 3.96503121 0.02028062
11.00628529 1.56299649 0.02831041
9.62018923 3.96471561 0.01974257
2.69222098 1.56660503 0.02362949
15.16079212 8.76695712 0.02380642
13.77296514 6.36762408 0.01446461
12.38911029 8.76551756 0.01955256
5.45949996 6.36731961 0.01133393
8.23243664 1.56149490 0.02436481
6.84819014 3.96330745 0.01601224
5.46131735 1.56392937 0.02807567
4.07478707 3.96359194 0.01992531
12.39036992 7.16261498 2.31717009
11.00854566 4.75992111 2.31361524
9.62218295 7.16583399 2.31111673
13.77729334 4.76197843 2.30978294
11.00689341 9.56193842 2.32144109
4.08537471 2.36633400 2.33051938
8.23875511 9.56987044 2.31102551
12.40019332 2.36195244 2.32279842
8.23620737 4.76040147 2.30459446
6.84642153 7.16434018 2.30263459
5.46282414 4.76010219 2.30464531
15.16104190 7.16153211 2.30929602
9.62182165 2.35797308 2.31665412
13.77497987 9.56270318 2.32345151
6.84817494 2.36187956 2.32190651
16.54988855 9.56236262 2.32553486
5.46937050 3.16193306 4.58725814
4.07257624 5.55800956 4.55242052
2.69508230 3.15846998 4.58473406
12.38910955 5.55430106 4.57052191
6.84653507 0.75858552 4.58673316
11.00559435 7.96125235 4.58033988
4.07815996 0.76388653 4.58488020
13.77813674 7.96649200 4.57324383
9.62947080 5.55840725 4.55709360
8.24446793 3.15346259 4.56089917
6.85446661 5.56475732 4.54086172
11.01702446 3.14595937 4.56995190
8.23353833 7.98302681 4.55143157
1.30803800 0.76328586 4.58580813
5.46291136 7.96761365 4.56873548
9.62307053 0.75810420 4.58574131
6.84683189 3.95396016 6.82960084
5.45665847 1.54668530 6.89149235
4.05292409 3.96351619 6.86700436
8.23608024 1.55114848 6.87888273
5.46482794 6.37690473 6.81446714
15.15989392 8.76185170 6.88745000
13.76288543 6.36908245 6.84542888
12.39019647 8.76023365 6.88756476
2.68626438 1.55417383 6.89214458
12.38758537 3.95671849 6.88084116
11.00622094 1.55356941 6.89186074
9.64712424 3.95528700 6.83792610
9.62340346 8.76829836 6.88180134
8.26034622 6.39474227 6.80479560
6.85184852 8.76779716 6.88032025
11.01028953 6.36280286 6.87983333
8.22409673 3.85094105 9.29168581
8.09716954 5.37980542 8.80628945
5.57133323 4.80620618 9.48140242
4.66919415 6.08892661 9.43753211
7.61517527 4.60273886 9.25037212
4.63369697 5.10528789 9.35735791
8.78433266 3.72163130 11.06655545
6.53028132 4.99750133 11.59746910
7.48000747 3.91033520 11.80350996
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231
k-point 2 : 0.3333-0.0000 0.0000 plane waves: 56149
k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149
k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196
maximum and minimum number of plane-waves per node : 3542 3485
maximum number of plane-waves: 56231
maximum index in each direction:
IXMAX= 18 IYMAX= 18 IZMAX= 47
IXMIN= -18 IYMIN= -18 IZMIN= -47
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
NGZ is ok and might be reduce to 192
parallel 3D FFT for wavefunctions:
minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 37 NGY = 37 NGZ = 95
(NGX =144 NGY =144 NGZ =384)
gives a total of 130055 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 674.0000000 magnetization 73.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 4626 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8992
total energy-change (2. order) : 0.4221280E+04 (-0.2538163E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem
Tr[quadrupol] -14398.866104
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005136 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741723
Ewald energy TEWEN = 352734.77049471
-Hartree energ DENC = -403224.99861247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.35071466
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00085428
eigenvalues EBANDS = 2470.69611441
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4221.27953984 eV
energy without entropy = 4221.27868555 energy(sigma->0) = 4221.27925508
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10984
total energy-change (2. order) :-0.4324637E+04 (-0.3924120E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem
Tr[quadrupol] -14398.866104
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005136 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741723
Ewald energy TEWEN = 352734.77049471
-Hartree energ DENC = -403224.99861247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.35071466
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00482482
eigenvalues EBANDS = -1853.93569025
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -103.35794393 eV
energy without entropy = -103.35311911 energy(sigma->0) = -103.35633566
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10240
total energy-change (2. order) :-0.3236534E+03 (-0.3020699E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem
Tr[quadrupol] -14398.866104
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005136 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741723
Ewald energy TEWEN = 352734.77049471
-Hartree energ DENC = -403224.99861247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.35071466
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00951422
eigenvalues EBANDS = -2177.60345540
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.01137004 eV
energy without entropy = -427.02088426 energy(sigma->0) = -427.01454145
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10752
total energy-change (2. order) :-0.8525026E+01 (-0.8419557E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem
Tr[quadrupol] -14398.866104
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005136 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741723
Ewald energy TEWEN = 352734.77049471
-Hartree energ DENC = -403224.99861247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.35071466
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01098565
eigenvalues EBANDS = -2186.12995270
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.53639590 eV
energy without entropy = -435.54738156 energy(sigma->0) = -435.54005779
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11032
total energy-change (2. order) :-0.2986856E+00 (-0.2978410E+00)
number of electron 674.0000008 magnetization 69.8698564
augmentation part 188.3014134 magnetization 53.6400126
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem
Tr[quadrupol] -14398.866104
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005136 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98500E+01 rms(broyden)= 0.98496E+01
rms(prec ) = 0.99278E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741723
Ewald energy TEWEN = 352734.77049471
-Hartree energ DENC = -403224.99861247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.35071466
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01105898
eigenvalues EBANDS = -2186.42871157
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.83508146 eV
energy without entropy = -435.84614043 energy(sigma->0) = -435.83876778
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9702
total energy-change (2. order) : 0.4575352E+02 (-0.1112936E+02)
number of electron 674.0000009 magnetization 67.3160863
augmentation part 199.4422558 magnetization 50.7654457
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.889515 electrons x Angstroem
Tr[quadrupol] -14385.574946
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.023148 eV
added-field ion interaction 10.128088 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73638E+01 rms(broyden)= 0.73631E+01
rms(prec ) = 0.79569E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8701
0.8701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.75722197
Ewald energy TEWEN = 352734.77049471
-Hartree energ DENC = -402379.15101113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.76920726
PAW double counting = 51984.77071690 -50276.72840633
entropy T*S EENTRO = 0.00564425
eigenvalues EBANDS = -2911.22606121
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.08156027 eV
energy without entropy = -390.08720452 energy(sigma->0) = -390.08344168
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11356
total energy-change (2. order) :-0.4251039E+03 (-0.4443621E+02)
number of electron 674.0000008 magnetization 65.8646724
augmentation part 181.5554160 magnetization 45.8859707
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -6.644857 electrons x Angstroem
Tr[quadrupol] -14405.899868
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.291722 eV
added-field ion interaction -75.658863 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15120E+02 rms(broyden)= 0.15120E+02
rms(prec ) = 0.20466E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5778
1.0191 0.1365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1276.70169566
Ewald energy TEWEN = 352734.77049471
-Hartree energ DENC = -403174.44279226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.56382916
PAW double counting = 55564.66788505 -53886.94701653
entropy T*S EENTRO = -0.00002719
eigenvalues EBANDS = -2416.45013550
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -815.18543359 eV
energy without entropy = -815.18540640 energy(sigma->0) = -815.18542452
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9950
total energy-change (2. order) : 0.3235661E+03 (-0.1064801E+02)
number of electron 674.0000009 magnetization 62.9027801
augmentation part 195.2624069 magnetization 50.5493583
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 1.534141 electrons x Angstroem
Tr[quadrupol] -14402.045916
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.068854 eV
added-field ion interaction 35.776967 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90447E+01 rms(broyden)= 0.90444E+01
rms(prec ) = 0.10148E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6091
1.3542 0.3142 0.1589
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1389.36039500
Ewald energy TEWEN = 352734.77049471
-Hartree energ DENC = -402988.72084663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.13165255
PAW double counting = 57418.07424299 -55764.11793609
entropy T*S EENTRO = 0.00334242
eigenvalues EBANDS = -2367.07127151
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -491.61929324 eV
energy without entropy = -491.62263566 energy(sigma->0) = -491.62040738
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10171
total energy-change (2. order) : 0.6428094E+02 (-0.6742176E+01)
number of electron 674.0000009 magnetization 59.9672732
augmentation part 199.6224817 magnetization 50.0743491
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.806115 electrons x Angstroem
Tr[quadrupol] -14381.236031
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019010 eV
added-field ion interaction -23.609301 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61740E+01 rms(broyden)= 0.61738E+01
rms(prec ) = 0.84887E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7150
1.7051 0.6862 0.3495 0.1190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.02396993
Ewald energy TEWEN = 352734.77049471
-Hartree energ DENC = -402328.96121169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.12902535
PAW double counting = 60264.75010187 -58642.36983438
entropy T*S EENTRO = -0.01150338
eigenvalues EBANDS = -2875.62003144
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.33835572 eV
energy without entropy = -427.32685234 energy(sigma->0) = -427.33452126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10302
total energy-change (2. order) : 0.5519573E+02 (-0.3656454E+01)
number of electron 674.0000009 magnetization 57.6617899
augmentation part 200.0769600 magnetization 41.6913019
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -1.715803 electrons x Angstroem
Tr[quadrupol] -14407.168792
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.086126 eV
added-field ion interaction -60.490583 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28443E+01 rms(broyden)= 0.28441E+01
rms(prec ) = 0.38275E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7261
1.8549 0.6604 0.6604 0.3337 0.1211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1293.07557326
Ewald energy TEWEN = 352734.77049471
-Hartree energ DENC = -402963.61602136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.12916431
PAW double counting = 60902.52575495 -59274.94814852
entropy T*S EENTRO = 0.01817598
eigenvalues EBANDS = -2159.04825526
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.14262862 eV
energy without entropy = -372.16080459 energy(sigma->0) = -372.14868727
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10419
total energy-change (2. order) :-0.1341467E+02 (-0.1690171E+01)
number of electron 674.0000009 magnetization 56.3075956
augmentation part 200.8304702 magnetization 40.4655095
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.248325 electrons x Angstroem
Tr[quadrupol] -14410.668939
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001804 eV
added-field ion interaction 8.754677 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40694E+01 rms(broyden)= 0.40688E+01
rms(prec ) = 0.54490E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7191
2.1687 0.7247 0.5003 0.5003 0.2992 0.1214
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.40515418
Ewald energy TEWEN = 352734.77049471
-Hartree energ DENC = -402966.25164082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.44094715
PAW double counting = 61569.57357768 -59947.16395567
entropy T*S EENTRO = -0.01808615
eigenvalues EBANDS = -2231.26441978
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.55729540 eV
energy without entropy = -385.53920925 energy(sigma->0) = -385.55126668
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9942
total energy-change (2. order) : 0.1234376E+02 (-0.4596338E+00)
number of electron 674.0000009 magnetization 55.1495127
augmentation part 200.9632182 magnetization 40.0341712
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.279838 electrons x Angstroem
Tr[quadrupol] -14405.316537
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002291 eV
added-field ion interaction 9.030765 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23088E+01 rms(broyden)= 0.23087E+01
rms(prec ) = 0.28379E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6747
2.0776 0.5527 0.5527 0.5674 0.5674 0.1213 0.2835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.68075549
Ewald energy TEWEN = 352734.77049471
-Hartree energ DENC = -402871.98110143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.04995650
PAW double counting = 62086.71290215 -60470.52145538
entropy T*S EENTRO = -0.01143850
eigenvalues EBANDS = -2306.86428069
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.21353384 eV
energy without entropy = -373.20209534 energy(sigma->0) = -373.20972101
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10152
total energy-change (2. order) : 0.2117474E+01 (-0.1591369E+00)
number of electron 674.0000009 magnetization 54.1795914
augmentation part 201.0865204 magnetization 38.4496117
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.420035 electrons x Angstroem
Tr[quadrupol] -14401.017064
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005161 eV
added-field ion interaction 11.048663 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14951E+01 rms(broyden)= 0.14950E+01
rms(prec ) = 0.17634E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6467
2.0838 0.6545 0.6545 0.1214 0.5287 0.4217 0.4217 0.2871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.69578271
Ewald energy TEWEN = 352734.77049471
-Hartree energ DENC = -402780.65937940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.99147273
PAW double counting = 61911.94290192 -60293.69221674
entropy T*S EENTRO = -0.00998770
eigenvalues EBANDS = -2400.08576156
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.09606001 eV
energy without entropy = -371.08607231 energy(sigma->0) = -371.09273078
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10200
total energy-change (2. order) :-0.2870956E+01 (-0.1088279E+00)
number of electron 674.0000009 magnetization 51.6691407
augmentation part 200.9987506 magnetization 35.8543602
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.440422 electrons x Angstroem
Tr[quadrupol] -14399.068158
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005675 eV
added-field ion interaction 14.213009 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12708E+01 rms(broyden)= 0.12708E+01
rms(prec ) = 0.13737E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6752
2.1216 0.9017 0.9017 0.5922 0.4665 0.4665 0.1214 0.2962 0.2094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.85961588
Ewald energy TEWEN = 352734.77049471
-Hartree energ DENC = -402741.97629533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.14418435
PAW double counting = 61930.50843880 -60312.09614068
entropy T*S EENTRO = -0.00987888
eigenvalues EBANDS = -2442.11806799
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.96701584 eV
energy without entropy = -373.95713696 energy(sigma->0) = -373.96372288
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10994
total energy-change (2. order) :-0.7647258E+01 (-0.1905029E+00)
number of electron 674.0000009 magnetization 49.1359035
augmentation part 200.9917750 magnetization 33.6942812
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.382758 electrons x Angstroem
Tr[quadrupol] -14395.956108
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004286 eV
added-field ion interaction 22.630150 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14338E+01 rms(broyden)= 0.14337E+01
rms(prec ) = 0.17350E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7062
2.1104 1.0141 1.0141 0.7241 0.5753 0.5753 0.4478 0.1214 0.2744 0.2056
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.27814517
Ewald energy TEWEN = 352734.77049471
-Hartree energ DENC = -402686.30094858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.97434675
PAW double counting = 62058.13846286 -60440.22420591
entropy T*S EENTRO = -0.01291793
eigenvalues EBANDS = -2508.18828443
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.61427404 eV
energy without entropy = -381.60135611 energy(sigma->0) = -381.60996806
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11212
total energy-change (2. order) :-0.5887446E+01 (-0.2216756E+00)
number of electron 674.0000009 magnetization 47.3707550
augmentation part 200.4811087 magnetization 32.0475752
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.218084 electrons x Angstroem
Tr[quadrupol] -14397.372324
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001391 eV
added-field ion interaction 14.846012 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13685E+01 rms(broyden)= 0.13684E+01
rms(prec ) = 0.17273E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7012
2.0454 1.0128 1.0128 1.0462 0.6199 0.6199 0.1214 0.3709 0.3709 0.2955
0.1973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.49690176
Ewald energy TEWEN = 352734.77049471
-Hartree energ DENC = -402752.80101903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.45899122
PAW double counting = 62044.53399838 -60424.51885988
entropy T*S EENTRO = -0.00671207
eigenvalues EBANDS = -2438.38614834
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.50171993 eV
energy without entropy = -387.49500786 energy(sigma->0) = -387.49948257
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10698
total energy-change (2. order) :-0.1590106E+01 (-0.1190487E+00)
number of electron 674.0000009 magnetization 45.0590916
augmentation part 200.1507607 magnetization 29.9509465
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.166417 electrons x Angstroem
Tr[quadrupol] -14399.267265
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000810 eV
added-field ion interaction 5.867027 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88482E+00 rms(broyden)= 0.88479E+00
rms(prec ) = 0.10793E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7262
1.9026 1.9026 0.9055 0.9055 0.6653 0.6653 0.4536 0.4536 0.1214 0.2909
0.2520 0.1961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.51849862
Ewald energy TEWEN = 352734.77049471
-Hartree energ DENC = -402817.87028593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.16119423
PAW double counting = 61974.11080378 -60352.48305543
entropy T*S EENTRO = -0.00727267
eigenvalues EBANDS = -2366.24283612
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.09182550 eV
energy without entropy = -389.08455283 energy(sigma->0) = -389.08940127
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10857
total energy-change (2. order) :-0.3691885E+01 (-0.9532218E-01)
number of electron 674.0000009 magnetization 43.1868723
augmentation part 200.1437324 magnetization 28.9726021
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.116294 electrons x Angstroem
Tr[quadrupol] -14399.850934
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000396 eV
added-field ion interaction 5.487870 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77238E+00 rms(broyden)= 0.77237E+00
rms(prec ) = 0.92027E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7237
2.0812 2.0812 0.9416 0.7041 0.7041 0.7706 0.4803 0.4803 0.1214 0.3223
0.2635 0.2635 0.1939
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.13975566
Ewald energy TEWEN = 352734.77049471
-Hartree energ DENC = -402826.79865232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.36267649
PAW double counting = 61915.54788050 -60293.82457962
entropy T*S EENTRO = -0.00409530
eigenvalues EBANDS = -2357.92782396
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.78371053 eV
energy without entropy = -392.77961522 energy(sigma->0) = -392.78234542
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10511
total energy-change (2. order) :-0.2187915E+01 (-0.5087864E-01)
number of electron 674.0000009 magnetization 40.9080913
augmentation part 200.2758598 magnetization 27.3701302
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.152681 electrons x Angstroem
Tr[quadrupol] -14399.347556
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000682 eV
added-field ion interaction 8.116016 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68872E+00 rms(broyden)= 0.68871E+00
rms(prec ) = 0.81889E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7341
2.1555 2.1555 0.8164 0.8164 0.8416 0.8416 0.5359 0.5359 0.1214 0.3658
0.3658 0.2896 0.2407 0.1950
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.76761564
Ewald energy TEWEN = 352734.77049471
-Hartree energ DENC = -402805.73923739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.64732129
PAW double counting = 61865.56250149 -60244.06794822
entropy T*S EENTRO = -0.01077323
eigenvalues EBANDS = -2381.85223307
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.97162548 eV
energy without entropy = -394.96085224 energy(sigma->0) = -394.96803440
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11167
total energy-change (2. order) :-0.2390370E+01 (-0.5841934E-01)
number of electron 674.0000009 magnetization 38.9965174
augmentation part 200.3726437 magnetization 26.4578070
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.229588 electrons x Angstroem
Tr[quadrupol] -14398.951150
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001542 eV
added-field ion interaction 12.204140 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67112E+00 rms(broyden)= 0.67111E+00
rms(prec ) = 0.76149E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7341
2.1925 2.1925 0.9531 0.9531 0.8174 0.8174 0.5727 0.5727 0.4097 0.4097
0.1214 0.2969 0.2708 0.2374 0.1944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.85487900
Ewald energy TEWEN = 352734.77049471
-Hartree energ DENC = -402787.30928981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.84456333
PAW double counting = 61792.76061213 -60171.11005848
entropy T*S EENTRO = -0.01615010
eigenvalues EBANDS = -2405.10767948
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.36199538 eV
energy without entropy = -397.34584528 energy(sigma->0) = -397.35661202
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10963
total energy-change (2. order) :-0.1727929E+01 (-0.3622367E-01)
number of electron 674.0000009 magnetization 35.1729861
augmentation part 200.4133420 magnetization 23.3838750
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.270439 electrons x Angstroem
Tr[quadrupol] -14398.595156
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002140 eV
added-field ion interaction 12.761871 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65595E+00 rms(broyden)= 0.65595E+00
rms(prec ) = 0.74384E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8063
2.6560 2.3552 1.3732 1.3732 0.7173 0.7173 0.6214 0.6214 0.5377 0.5377
0.1214 0.3345 0.2854 0.2439 0.1943 0.2104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.41201246
Ewald energy TEWEN = 352734.77049471
-Hartree energ DENC = -402778.89243114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.59568990
PAW double counting = 61748.29249271 -60126.50354518
entropy T*S EENTRO = -0.01793106
eigenvalues EBANDS = -2414.69734049
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.08992477 eV
energy without entropy = -399.07199371 energy(sigma->0) = -399.08394775
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12333
total energy-change (2. order) :-0.3048326E+01 (-0.1076054E+00)
number of electron 674.0000009 magnetization 30.1982220
augmentation part 200.3689105 magnetization 19.7659832
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.259383 electrons x Angstroem
Tr[quadrupol] -14398.790283
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001968 eV
added-field ion interaction 11.466234 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68454E+00 rms(broyden)= 0.68453E+00
rms(prec ) = 0.77602E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8962
4.1312 2.3899 1.5158 1.5158 0.7503 0.7503 0.7942 0.5455 0.5455 0.4651
0.4651 0.1214 0.3230 0.2848 0.2433 0.1946 0.1995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.11654750
Ewald energy TEWEN = 352734.77049471
-Hartree energ DENC = -402783.84632117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.49324643
PAW double counting = 61664.67725680 -60042.36175699
entropy T*S EENTRO = -0.01553018
eigenvalues EBANDS = -2409.92282072
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.13825031 eV
energy without entropy = -402.12272012 energy(sigma->0) = -402.13307358
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12844
total energy-change (2. order) :-0.3615909E+01 (-0.1534127E+00)
number of electron 674.0000009 magnetization 25.8772187
augmentation part 200.1993105 magnetization 17.2472056
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.138074 electrons x Angstroem
Tr[quadrupol] -14400.238267
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000558 eV
added-field ion interaction 6.103692 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54258E+00 rms(broyden)= 0.54257E+00
rms(prec ) = 0.58915E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9627
5.6197 2.3526 1.5904 1.5904 0.7775 0.7775 0.7675 0.5590 0.5590 0.5084
0.5084 0.1214 0.3660 0.3122 0.2839 0.2423 0.1942 0.1988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.75541565
Ewald energy TEWEN = 352734.77049471
-Hartree energ DENC = -402813.87647731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.88724393
PAW double counting = 61536.26729488 -59912.80003933
entropy T*S EENTRO = -0.01605649
eigenvalues EBANDS = -2376.69266886
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.75415950 eV
energy without entropy = -405.73810301 energy(sigma->0) = -405.74880733
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12384
total energy-change (2. order) :-0.3180504E+01 (-0.9635711E-01)
number of electron 674.0000009 magnetization 23.9143585
augmentation part 200.0798208 magnetization 17.1245039
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.004448 electrons x Angstroem
Tr[quadrupol] -14402.059881
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.196606 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48338E+00 rms(broyden)= 0.48336E+00
rms(prec ) = 0.49058E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9475
6.0010 2.3822 1.6172 1.6172 0.7862 0.7862 0.7084 0.5656 0.5656 0.5240
0.4336 0.4336 0.1214 0.3098 0.2876 0.2396 0.2312 0.1940 0.1975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.84888712
Ewald energy TEWEN = 352734.77049471
-Hartree energ DENC = -402845.10153411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.30450722
PAW double counting = 61450.80378649 -59826.84769621
entropy T*S EENTRO = -0.02670052
eigenvalues EBANDS = -2340.63704156
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.93466355 eV
energy without entropy = -408.90796302 energy(sigma->0) = -408.92576337
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11059
total energy-change (2. order) :-0.1627986E+01 (-0.1829310E-01)
number of electron 674.0000009 magnetization 23.9448793
augmentation part 200.0401497 magnetization 18.1294935
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.078484 electrons x Angstroem
Tr[quadrupol] -14402.966211
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000180 eV
added-field ion interaction -3.469427 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48029E+00 rms(broyden)= 0.48028E+00
rms(prec ) = 0.48272E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9078
5.9018 2.3517 1.6041 1.6041 0.7837 0.7837 0.7106 0.5625 0.5625 0.5820
0.4409 0.4409 0.1214 0.3168 0.2866 0.2524 0.2440 0.1941 0.1981 0.2149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.18267429
Ewald energy TEWEN = 352734.77049471
-Hartree energ DENC = -402859.38209424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.85817587
PAW double counting = 61419.59824104 -59795.54412283
entropy T*S EENTRO = -0.02856237
eigenvalues EBANDS = -2322.96808971
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.56264992 eV
energy without entropy = -410.53408755 energy(sigma->0) = -410.55312913
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10783
total energy-change (2. order) :-0.2274041E+00 (-0.1325438E-02)
number of electron 674.0000009 magnetization 23.9435912
augmentation part 200.0414977 magnetization 18.1128602
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.077178 electrons x Angstroem
Tr[quadrupol] -14402.961738
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000174 eV
added-field ion interaction -3.411738 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47876E+00 rms(broyden)= 0.47876E+00
rms(prec ) = 0.48122E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8680
5.8994 2.3530 1.6035 1.6035 0.7844 0.7844 0.7136 0.5632 0.5632 0.5711
0.4426 0.4426 0.2451 0.1214 0.3164 0.2868 0.2455 0.2455 0.1941 0.1980
0.0516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.24036953
Ewald energy TEWEN = 352734.77049471
-Hartree energ DENC = -402859.20321374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.62863014
PAW double counting = 61420.24593712 -59796.20140816
entropy T*S EENTRO = -0.02858259
eigenvalues EBANDS = -2323.19291439
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.79005407 eV
energy without entropy = -410.76147148 energy(sigma->0) = -410.78052654
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10935
total energy-change (2. order) :-0.4986006E-01 (-0.3763364E-03)
number of electron 674.0000009 magnetization 24.3170771
augmentation part 200.0421177 magnetization 18.5071052
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.074299 electrons x Angstroem
Tr[quadrupol] -14402.996369
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000161 eV
added-field ion interaction -3.284456 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48248E+00 rms(broyden)= 0.48248E+00
rms(prec ) = 0.48467E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8689
5.8934 2.3153 1.6009 1.6009 0.7825 0.7825 0.7547 0.4490 0.4490 0.5629
0.5629 0.5396 0.4652 0.4652 0.1214 0.3146 0.2986 0.2622 0.2622 0.2408
0.1942 0.1985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.36766435
Ewald energy TEWEN = 352734.77049471
-Hartree energ DENC = -402859.19019603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.56263288
PAW double counting = 61419.37000075 -59795.32143839
entropy T*S EENTRO = -0.02865773
eigenvalues EBANDS = -2323.32104798
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.83991413 eV
energy without entropy = -410.81125639 energy(sigma->0) = -410.83036155
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11021
total energy-change (2. order) : 0.1468297E+00 (-0.9325885E-03)
number of electron 674.0000009 magnetization 24.3245482
augmentation part 200.0433474 magnetization 18.2483085
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.073115 electrons x Angstroem
Tr[quadrupol] -14402.897800
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000156 eV
added-field ion interaction -3.232122 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47775E+00 rms(broyden)= 0.47775E+00
rms(prec ) = 0.48186E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8660
5.9323 2.2832 1.5984 1.5984 0.6911 0.6911 0.7827 0.7827 0.7940 0.5673
0.5673 0.4970 0.4970 0.4779 0.1214 0.3335 0.3214 0.2779 0.1941 0.1983
0.2440 0.2333 0.2333
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.42000296
Ewald energy TEWEN = 352734.77049471
-Hartree energ DENC = -402860.14388533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.73249816
PAW double counting = 61435.11267408 -59811.18456021
entropy T*S EENTRO = -0.02877269
eigenvalues EBANDS = -2322.32216940
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.69308440 eV
energy without entropy = -410.66431171 energy(sigma->0) = -410.68349350
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13760
total energy-change (2. order) : 0.2441866E+00 (-0.4228135E-02)
number of electron 674.0000009 magnetization 24.0611838
augmentation part 200.0424513 magnetization 17.7426883
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.114876 electrons x Angstroem
Tr[quadrupol] -14403.085678
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000386 eV
added-field ion interaction -5.078203 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45336E+00 rms(broyden)= 0.45336E+00
rms(prec ) = 0.45744E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8769
6.0280 2.2624 1.6125 1.6125 0.9445 0.9445 0.7841 0.7841 0.7832 0.5722
0.5722 0.4814 0.4814 0.4964 0.4363 0.4363 0.1214 0.3197 0.2847 0.2747
0.2424 0.1941 0.1983 0.1776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.57369271
Ewald energy TEWEN = 352734.77049471
-Hartree energ DENC = -402868.69972559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.08157226
PAW double counting = 61448.41584593 -59824.65473777
entropy T*S EENTRO = -0.02747094
eigenvalues EBANDS = -2311.85920247
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.44889785 eV
energy without entropy = -410.42142691 energy(sigma->0) = -410.43974087
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14737
total energy-change (2. order) : 0.4120121E+00 (-0.6122707E-02)
number of electron 674.0000009 magnetization 22.4314782
augmentation part 200.0436556 magnetization 15.9408118
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.171385 electrons x Angstroem
Tr[quadrupol] -14403.580416
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000859 eV
added-field ion interaction -6.553515 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46480E+00 rms(broyden)= 0.46480E+00
rms(prec ) = 0.47271E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9119
6.4807 2.2371 1.6639 1.6639 1.1577 1.1577 0.7914 0.7914 0.7039 0.7039
0.6880 0.6880 0.5546 0.5546 0.4401 0.4401 0.1214 0.3198 0.2999 0.2782
0.2496 0.2411 0.1942 0.1983 0.1771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.09790688
Ewald energy TEWEN = 352734.77049471
-Hartree energ DENC = -402881.76839694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.60561770
PAW double counting = 61454.33081577 -59830.72691292
entropy T*S EENTRO = -0.02574108
eigenvalues EBANDS = -2297.27130321
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.03688577 eV
energy without entropy = -410.01114469 energy(sigma->0) = -410.02830541
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16974
total energy-change (2. order) : 0.1278461E+01 (-0.2872239E-01)
number of electron 674.0000009 magnetization 19.2514950
augmentation part 200.0675103 magnetization 12.9432940
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.338667 electrons x Angstroem
Tr[quadrupol] -14404.994797
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003355 eV
added-field ion interaction -11.939707 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64191E+00 rms(broyden)= 0.64190E+00
rms(prec ) = 0.65810E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9418
7.2390 2.2241 1.7746 1.7746 1.1722 1.1722 0.9256 0.9256 0.7712 0.7712
0.6901 0.6901 0.5555 0.5555 0.4563 0.4563 0.1214 0.3248 0.3186 0.2796
0.2454 0.2378 0.2378 0.1942 0.1984 0.1740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.70921882
Ewald energy TEWEN = 352734.77049471
-Hartree energ DENC = -402912.47780027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.14484222
PAW double counting = 61452.35389464 -59829.16197207
entropy T*S EENTRO = -0.02252373
eigenvalues EBANDS = -2261.02521260
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.75842496 eV
energy without entropy = -408.73590123 energy(sigma->0) = -408.75091705
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17163
total energy-change (2. order) : 0.5111451E+00 (-0.4386638E-01)
number of electron 674.0000009 magnetization 19.4607539
augmentation part 199.4099113 magnetization 14.0688482
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.560632 electrons x Angstroem
Tr[quadrupol] -14407.087770
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009195 eV
added-field ion interaction -14.746951 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10392E+01 rms(broyden)= 0.10382E+01
rms(prec ) = 0.11275E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9052
7.2921 2.1950 1.7290 1.7290 1.1831 1.1831 0.8998 0.8998 0.7709 0.7709
0.6896 0.6896 0.5562 0.5562 0.4550 0.4550 0.1214 0.0647 0.3205 0.3205
0.2788 0.2489 0.2328 0.2328 0.1941 0.1984 0.1738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.89613506
Ewald energy TEWEN = 352734.77049471
-Hartree energ DENC = -402950.96519788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.15351903
PAW double counting = 61436.19752801 -59813.37386684
entropy T*S EENTRO = -0.03425926
eigenvalues EBANDS = -2219.84226600
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.24727986 eV
energy without entropy = -408.21302060 energy(sigma->0) = -408.23586011
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12745
total energy-change (2. order) :-0.3014557E+00 (-0.3944293E-02)
number of electron 674.0000009 magnetization 15.4133333
augmentation part 199.2938915 magnetization 10.0633442
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.558669 electrons x Angstroem
Tr[quadrupol] -14407.240205
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009131 eV
added-field ion interaction -16.362149 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10705E+01 rms(broyden)= 0.10704E+01
rms(prec ) = 0.11793E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9100
7.7935 2.1972 1.7769 1.7769 1.1533 1.1533 0.9815 0.9815 0.7733 0.7733
0.6760 0.6760 0.5571 0.5571 0.4587 0.4587 0.1214 0.2135 0.2135 0.3222
0.3172 0.2778 0.2463 0.2294 0.2294 0.1942 0.1984 0.1731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.28100197
Ewald energy TEWEN = 352734.77049471
-Hartree energ DENC = -402956.48672541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.06471184
PAW double counting = 61436.71187153 -59813.82131807
entropy T*S EENTRO = -0.03325243
eigenvalues EBANDS = -2212.98615305
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.54873559 eV
energy without entropy = -408.51548316 energy(sigma->0) = -408.53765145
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15954
total energy-change (2. order) :-0.7331210E+00 (-0.4004332E-01)
number of electron 674.0000009 magnetization 14.4656373
augmentation part 199.6365287 magnetization 10.0885951
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.656951 electrons x Angstroem
Tr[quadrupol] -14407.981033
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012626 eV
added-field ion interaction -25.120873 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10661E+01 rms(broyden)= 0.10655E+01
rms(prec ) = 0.11007E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9258
8.4375 2.1627 1.9258 1.9258 1.1053 1.1053 1.0581 1.0581 0.7752 0.7752
0.6925 0.6925 0.5560 0.5560 0.4596 0.4596 0.2176 0.1214 0.3107 0.3107
0.3142 0.3142 0.2737 0.2456 0.2402 0.1984 0.1942 0.1925 0.1709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.51878215
Ewald energy TEWEN = 352734.77049471
-Hartree energ DENC = -402969.53073402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.49517262
PAW double counting = 61419.37969292 -59796.61333072
entropy T*S EENTRO = -0.03282805
eigenvalues EBANDS = -2191.21973954
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.28185661 eV
energy without entropy = -409.24902856 energy(sigma->0) = -409.27091392
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12985
total energy-change (2. order) :-0.2625252E+00 (-0.4479613E-02)
number of electron 674.0000009 magnetization 13.0309508
augmentation part 199.9785856 magnetization 9.6904326
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.670725 electrons x Angstroem
Tr[quadrupol] -14408.059745
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013161 eV
added-field ion interaction -25.647584 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10274E+01 rms(broyden)= 0.10268E+01
rms(prec ) = 0.10485E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9045
8.5809 2.1522 1.9413 1.9413 1.0929 1.0929 1.0831 1.0831 0.7757 0.7757
0.6937 0.6937 0.5561 0.5561 0.4560 0.4560 0.2244 0.3185 0.3185 0.1214
0.3118 0.3118 0.2748 0.2438 0.2345 0.1985 0.1942 0.1929 0.1699 0.0883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.99153655
Ewald energy TEWEN = 352734.77049471
-Hartree energ DENC = -402967.62140883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.31157210
PAW double counting = 61421.60067376 -59798.86145987
entropy T*S EENTRO = -0.02932435
eigenvalues EBANDS = -2192.65709916
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.54438177 eV
energy without entropy = -409.51505742 energy(sigma->0) = -409.53460699
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13808
total energy-change (2. order) :-0.2857344E+00 (-0.4100840E-02)
number of electron 674.0000009 magnetization 14.5906228
augmentation part 199.7997251 magnetization 12.1965176
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.738172 electrons x Angstroem
Tr[quadrupol] -14408.709724
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015941 eV
added-field ion interaction -28.226672 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10944E+01 rms(broyden)= 0.10942E+01
rms(prec ) = 0.11173E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8864
8.4538 2.1610 1.9191 1.9191 1.1139 1.1139 1.0606 1.0606 0.7763 0.7763
0.4522 0.6892 0.6892 0.5562 0.5562 0.4709 0.4709 0.1806 0.1214 0.2956
0.2956 0.3167 0.3167 0.2752 0.2429 0.2267 0.2267 0.1941 0.1983 0.1738
0.1738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.40966808
Ewald energy TEWEN = 352734.77049471
-Hartree energ DENC = -402979.71360451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.14899518
PAW double counting = 61421.07689942 -59798.52501397
entropy T*S EENTRO = -0.02812227
eigenvalues EBANDS = -2177.92006611
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.83011616 eV
energy without entropy = -409.80199388 energy(sigma->0) = -409.82074207
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12822
total energy-change (2. order) : 0.1547998E+00 (-0.3604010E-02)
number of electron 674.0000009 magnetization 17.5284977
augmentation part 199.8719333 magnetization 14.2923116
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.687882 electrons x Angstroem
Tr[quadrupol] -14408.193396
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013843 eV
added-field ion interaction -26.303642 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10134E+01 rms(broyden)= 0.10134E+01
rms(prec ) = 0.10352E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9037
8.1756 1.8390 2.1470 1.9005 1.9005 1.0608 1.0608 1.1118 1.1118 0.7798
0.7798 0.6944 0.6944 0.5565 0.5565 0.4630 0.4630 0.1930 0.3717 0.3717
0.1214 0.3240 0.2866 0.2866 0.2428 0.2432 0.2432 0.1941 0.1982 0.2046
0.1772 0.1643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.33479677
Ewald energy TEWEN = 352734.77049471
-Hartree energ DENC = -402971.67733634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.21082811
PAW double counting = 61421.23309556 -59798.50038781
entropy T*S EENTRO = -0.03446648
eigenvalues EBANDS = -2187.96297417
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.67531634 eV
energy without entropy = -409.64084985 energy(sigma->0) = -409.66382751
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14964
total energy-change (2. order) : 0.1456619E+00 (-0.1037937E-01)
number of electron 674.0000009 magnetization 22.4007858
augmentation part 199.4785984 magnetization 17.9562532
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.678917 electrons x Angstroem
Tr[quadrupol] -14407.908966
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013484 eV
added-field ion interaction -25.960834 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10358E+01 rms(broyden)= 0.10354E+01
rms(prec ) = 0.10990E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9567
7.6568 4.4439 2.1453 1.9275 1.9275 1.0259 1.0259 1.1721 1.1721 0.7828
0.7828 0.7091 0.7091 0.5539 0.5539 0.5285 0.5285 0.1946 0.4501 0.4059
0.1214 0.3202 0.2854 0.2793 0.2316 0.2316 0.2514 0.2421 0.1984 0.1942
0.1848 0.1699 0.1634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.67796308
Ewald energy TEWEN = 352734.77049471
-Hartree energ DENC = -402974.17025951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.36652764
PAW double counting = 61439.21701383 -59816.50818252
entropy T*S EENTRO = -0.03907681
eigenvalues EBANDS = -2185.79476812
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.52965439 eV
energy without entropy = -409.49057758 energy(sigma->0) = -409.51662879
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15993
total energy-change (2. order) : 0.4287863E+00 (-0.1631933E-01)
number of electron 674.0000009 magnetization 30.5389347
augmentation part 199.5985744 magnetization 23.7910560
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.602609 electrons x Angstroem
Tr[quadrupol] -14407.041331
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010624 eV
added-field ion interaction -21.244962 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91070E+00 rms(broyden)= 0.91068E+00
rms(prec ) = 0.96427E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0616
9.0029 7.0920 2.1559 1.9286 1.9286 1.0157 1.0157 1.1965 1.1965 0.7864
0.7864 0.7371 0.7371 0.5511 0.5511 0.5526 0.5526 0.5026 0.1950 0.4171
0.1214 0.3276 0.3276 0.2423 0.2423 0.2746 0.2543 0.2543 0.2426 0.1942
0.1983 0.1810 0.1698 0.1625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.39669638
Ewald energy TEWEN = 352734.77049471
-Hartree energ DENC = -402961.30566895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.73677044
PAW double counting = 61471.04774921 -59848.33246297
entropy T*S EENTRO = -0.02672576
eigenvalues EBANDS = -2203.33835450
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.10086813 eV
energy without entropy = -409.07414236 energy(sigma->0) = -409.09195954
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17076
total energy-change (2. order) : 0.3605054E-01 (-0.3274297E-01)
number of electron 674.0000009 magnetization 28.0662294
augmentation part 199.5685803 magnetization 18.2640472
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.501464 electrons x Angstroem
Tr[quadrupol] -14405.650645
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007357 eV
added-field ion interaction -16.182916 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79313E+00 rms(broyden)= 0.79308E+00
rms(prec ) = 0.86063E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0079
7.3780 7.6102 2.1282 1.9816 1.9816 1.0156 1.0156 1.1899 1.1899 0.7855
0.7855 0.7401 0.7401 0.5521 0.5521 0.5652 0.5652 0.5090 0.1968 0.1968
0.4064 0.1214 0.3266 0.3266 0.2411 0.2411 0.2666 0.2666 0.2530 0.2421
0.1942 0.1983 0.1810 0.1694 0.1623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.46200918
Ewald energy TEWEN = 352734.77049471
-Hartree energ DENC = -402942.66682217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.06832450
PAW double counting = 61516.08191919 -59893.24768689
entropy T*S EENTRO = -0.01503806
eigenvalues EBANDS = -2227.46865136
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.06481759 eV
energy without entropy = -409.04977952 energy(sigma->0) = -409.05980490
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12641
total energy-change (2. order) :-0.3880989E-01 (-0.3361171E-02)
number of electron 674.0000009 magnetization 17.9492732
augmentation part 199.4040311 magnetization 8.4359908
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.557706 electrons x Angstroem
Tr[quadrupol] -14406.338394
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009099 eV
added-field ion interaction -17.997927 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90853E+00 rms(broyden)= 0.90842E+00
rms(prec ) = 0.10128E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9638
9.4742 2.3687 2.3687 2.1068 2.1068 2.0392 1.0059 1.0059 1.0997 1.0997
0.7861 0.7861 0.7975 0.7975 0.5522 0.5522 0.5842 0.5365 0.5365 0.1950
0.4113 0.1214 0.3458 0.3183 0.2461 0.2461 0.2843 0.2703 0.2703 0.2443
0.2362 0.1983 0.1942 0.1801 0.1686 0.1618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.64525543
Ewald energy TEWEN = 352734.77049471
-Hartree energ DENC = -402950.85555231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.98263296
PAW double counting = 61507.65989767 -59884.95122100
entropy T*S EENTRO = -0.00506628
eigenvalues EBANDS = -2217.30070197
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.10362747 eV
energy without entropy = -409.09856120 energy(sigma->0) = -409.10193871
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17309
total energy-change (2. order) :-0.1432610E+01 (-0.4777525E-01)
number of electron 674.0000009 magnetization 11.3720831
augmentation part 199.6458169 magnetization 7.4449319
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.632139 electrons x Angstroem
Tr[quadrupol] -14407.107283
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011690 eV
added-field ion interaction -41.146599 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74719E+00 rms(broyden)= 0.74671E+00
rms(prec ) = 0.79314E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0318
11.5809 2.8469 2.8469 2.1127 2.0750 2.0750 1.0064 1.0064 1.0523 1.0523
0.7887 0.7887 0.8647 0.8647 0.5538 0.5538 0.5685 0.5685 0.5570 0.1950
0.4496 0.1214 0.3483 0.3342 0.3342 0.2431 0.2431 0.2708 0.2708 0.2499
0.2414 0.1942 0.1983 0.2083 0.1803 0.1686 0.1622
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1312.49399273
Ewald energy TEWEN = 352734.77049471
-Hartree energ DENC = -402952.13851245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.07180453
PAW double counting = 61440.49959774 -59817.78365399
entropy T*S EENTRO = -0.01919612
eigenvalues EBANDS = -2192.38139821
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.53623774 eV
energy without entropy = -410.51704162 energy(sigma->0) = -410.52983903
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17031
total energy-change (2. order) :-0.1895937E+01 (-0.2862213E-01)
number of electron 674.0000009 magnetization 3.7592335
augmentation part 199.6327565 magnetization 2.5892876
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.636485 electrons x Angstroem
Tr[quadrupol] -14408.423501
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011852 eV
added-field ion interaction -31.934386 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66024E+00 rms(broyden)= 0.66021E+00
rms(prec ) = 0.71109E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0753
13.4657 3.1293 3.1293 2.1221 1.9966 1.9966 1.0084 1.0084 1.0349 1.0349
0.9027 0.9027 0.7907 0.7907 0.6056 0.6056 0.5568 0.5568 0.4978 0.1950
0.4398 0.3852 0.3852 0.1214 0.3154 0.2407 0.2407 0.2927 0.2722 0.2722
0.2450 0.2402 0.1983 0.1941 0.1831 0.1745 0.1677 0.1615
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.70604349
Ewald energy TEWEN = 352734.77049471
-Hartree energ DENC = -402938.10700035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.87722056
PAW double counting = 61353.21988477 -59730.00961432
entropy T*S EENTRO = -0.00032971
eigenvalues EBANDS = -2215.83950730
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.43217485 eV
energy without entropy = -412.43184514 energy(sigma->0) = -412.43206495
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17347
total energy-change (2. order) :-0.1177620E+01 (-0.3353716E-01)
number of electron 674.0000009 magnetization 2.2079067
augmentation part 199.8195908 magnetization 1.9640471
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.561732 electrons x Angstroem
Tr[quadrupol] -14408.414057
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009231 eV
added-field ion interaction -38.239743 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47376E+00 rms(broyden)= 0.47347E+00
rms(prec ) = 0.51747E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0655
14.0306 3.1304 3.1304 2.0824 1.9935 1.9935 1.0091 1.0091 1.0345 1.0345
0.8579 0.8579 0.7954 0.7954 0.6119 0.6119 0.5617 0.5617 0.5297 0.1950
0.4050 0.4050 0.3888 0.1214 0.3162 0.2404 0.2404 0.2911 0.2706 0.2706
0.2421 0.2355 0.1983 0.1941 0.1990 0.1990 0.1807 0.1685 0.1624
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.40330717
Ewald energy TEWEN = 352734.77049471
-Hartree energ DENC = -402915.87384698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.27308240
PAW double counting = 61284.57487529 -59661.04322465
entropy T*S EENTRO = 0.00882116
eigenvalues EBANDS = -2231.67393754
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.60979514 eV
energy without entropy = -413.61861629 energy(sigma->0) = -413.61273552
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11169
total energy-change (2. order) :-0.3942173E+00 (-0.1117245E-02)
number of electron 674.0000009 magnetization 2.3801098
augmentation part 199.9303533 magnetization 2.2289666
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.544133 electrons x Angstroem
Tr[quadrupol] -14408.253632
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008662 eV
added-field ion interaction -43.535646 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42452E+00 rms(broyden)= 0.42430E+00
rms(prec ) = 0.46423E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0700
14.5060 3.0220 3.0220 2.0488 2.0598 2.0598 1.0094 1.0094 1.0499 1.0499
0.7927 0.7927 0.7808 0.7808 0.6816 0.6816 0.6088 0.5498 0.5498 0.5387
0.5387 0.1950 0.3945 0.3945 0.3640 0.1214 0.3238 0.2424 0.2424 0.2853
0.2703 0.2703 0.2446 0.2397 0.1983 0.1942 0.1819 0.1622 0.1675 0.1736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1310.10797377
Ewald energy TEWEN = 352734.77049471
-Hartree energ DENC = -402913.43474647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.83304051
PAW double counting = 61287.88074646 -59664.44996723
entropy T*S EENTRO = 0.00177256
eigenvalues EBANDS = -2228.66396008
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.00401245 eV
energy without entropy = -414.00578501 energy(sigma->0) = -414.00460330
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12553
total energy-change (2. order) :-0.2515568E+00 (-0.2504088E-02)
number of electron 674.0000009 magnetization 2.7177760
augmentation part 199.6444600 magnetization 3.2846767
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.601683 electrons x Angstroem
Tr[quadrupol] -14408.313303
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010591 eV
added-field ion interaction -51.730494 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60391E+00 rms(broyden)= 0.60342E+00
rms(prec ) = 0.66162E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0954
15.2151 3.2066 3.2066 2.0171 2.0171 1.9387 1.0085 1.0085 1.0592 1.0592
1.0822 1.0822 0.7877 0.7877 0.8198 0.8198 0.6325 0.5528 0.5528 0.5221
0.5221 0.1950 0.4669 0.4000 0.4000 0.1214 0.2423 0.2423 0.3160 0.2952
0.2708 0.2708 0.2434 0.2373 0.2373 0.1983 0.1942 0.1811 0.1623 0.1676
0.1726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1301.91119678
Ewald energy TEWEN = 352734.77049471
-Hartree energ DENC = -402924.67867082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.72690799
PAW double counting = 61310.79971302 -59687.57846991
entropy T*S EENTRO = 0.01655692
eigenvalues EBANDS = -2209.17393127
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.25556928 eV
energy without entropy = -414.27212619 energy(sigma->0) = -414.26108825
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14853
total energy-change (2. order) :-0.5357434E+00 (-0.7500901E-02)
number of electron 674.0000009 magnetization 3.9637595
augmentation part 200.0608369 magnetization 3.6901655
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.591886 electrons x Angstroem
Tr[quadrupol] -14407.913766
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010249 eV
added-field ion interaction -50.888247 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29938E+00 rms(broyden)= 0.29766E+00
rms(prec ) = 0.33171E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1426
16.9488 3.3641 3.3641 2.1907 2.1907 1.4316 1.3008 1.3008 1.0085 1.0085
1.1634 1.1634 0.7881 0.7881 0.8261 0.8261 0.6290 0.6290 0.5542 0.5542
0.1950 0.4879 0.4879 0.4823 0.1214 0.3689 0.3689 0.2424 0.2424 0.3199
0.3003 0.2691 0.2691 0.2431 0.2431 0.2409 0.1983 0.1942 0.1811 0.1622
0.1676 0.1725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1302.75378565
Ewald energy TEWEN = 352734.77049471
-Hartree energ DENC = -402906.19770210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.93603097
PAW double counting = 61339.77614451 -59716.76938399
entropy T*S EENTRO = 0.00520792
eigenvalues EBANDS = -2228.01652369
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.79131271 eV
energy without entropy = -414.79652063 energy(sigma->0) = -414.79304868
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13939
total energy-change (2. order) :-0.6337358E+00 (-0.4134618E-02)
number of electron 674.0000009 magnetization 2.7750931
augmentation part 199.9166755 magnetization 1.9902357
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.597650 electrons x Angstroem
Tr[quadrupol] -14407.709635
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010449 eV
added-field ion interaction -51.383785 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29108E+00 rms(broyden)= 0.29064E+00
rms(prec ) = 0.31457E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1790
19.0251 3.2755 3.2755 2.2765 2.2765 1.4880 1.3488 1.3488 1.1686 1.1686
1.0084 1.0084 0.8330 0.8330 0.7882 0.7882 0.6231 0.6231 0.5531 0.5531
0.5918 0.4861 0.4861 0.1950 0.3950 0.3950 0.1214 0.3418 0.3221 0.2423
0.2423 0.2900 0.2713 0.2713 0.2439 0.2371 0.2272 0.1983 0.1942 0.1811
0.1622 0.1676 0.1723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1302.25804746
Ewald energy TEWEN = 352734.77049471
-Hartree energ DENC = -402896.27121562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.12196430
PAW double counting = 61389.85176517 -59767.29640312
entropy T*S EENTRO = 0.00160855
eigenvalues EBANDS = -2236.81194324
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.42504847 eV
energy without entropy = -415.42665702 energy(sigma->0) = -415.42558466
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11958
total energy-change (2. order) :-0.8536625E-01 (-0.1435418E-02)
number of electron 674.0000009 magnetization 2.3263949
augmentation part 200.0699658 magnetization 2.0609389
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.587898 electrons x Angstroem
Tr[quadrupol] -14407.908501
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010111 eV
added-field ion interaction -48.791286 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24303E+00 rms(broyden)= 0.24277E+00
rms(prec ) = 0.27450E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1928
19.9363 3.2061 3.2061 2.2989 2.2989 1.5710 1.4305 1.4305 1.0083 1.0083
1.1762 1.1762 0.8776 0.8776 0.7828 0.7828 0.7221 0.7221 0.5512 0.5512
0.5961 0.5107 0.5107 0.1950 0.4548 0.3952 0.3757 0.1214 0.3112 0.3112
0.2423 0.2423 0.2767 0.2687 0.2687 0.2436 0.2371 0.2298 0.1983 0.1942
0.1811 0.1622 0.1676 0.1723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1304.85088392
Ewald energy TEWEN = 352734.77049471
-Hartree energ DENC = -402888.10117179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.96868238
PAW double counting = 61387.23260828 -59764.74686371
entropy T*S EENTRO = 0.00224414
eigenvalues EBANDS = -2247.43792597
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.51041473 eV
energy without entropy = -415.51265886 energy(sigma->0) = -415.51116277
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11106
total energy-change (2. order) :-0.3998099E-01 (-0.8086791E-03)
number of electron 674.0000009 magnetization 5.1114882
augmentation part 200.0795072 magnetization 4.9283389
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.576415 electrons x Angstroem
Tr[quadrupol] -14407.805440
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009720 eV
added-field ion interaction -44.398676 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20146E+00 rms(broyden)= 0.20144E+00
rms(prec ) = 0.22365E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0834
15.2504 3.0093 3.0093 2.2747 1.8080 1.8080 0.9149 0.9149 1.1707 1.1707
0.9740 0.9740 0.9240 0.9240 0.1943 0.6270 0.6270 0.5617 0.5016 0.5016
0.4629 0.4629 0.2651 0.2651 0.3743 0.3289 0.3100 0.2974 0.1374 0.2608
0.2608 0.2349 0.2349 0.2329 0.1609 0.1609 0.1936 0.1983 0.1734 0.1809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1309.24388506
Ewald energy TEWEN = 352734.77049471
-Hartree energ DENC = -402874.54612180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.81753600
PAW double counting = 61392.29158988 -59769.97416849
entropy T*S EENTRO = 0.00118580
eigenvalues EBANDS = -2265.10543018
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.55039572 eV
energy without entropy = -415.55158152 energy(sigma->0) = -415.55079099
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15499
total energy-change (2. order) : 0.3383804E+00 (-0.9863011E-02)
number of electron 674.0000009 magnetization 1.5626397
augmentation part 200.0951509 magnetization 0.8770172
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.418652 electrons x Angstroem
Tr[quadrupol] -14406.308544
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005127 eV
added-field ion interaction -27.250509 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23349E+00 rms(broyden)= 0.23348E+00
rms(prec ) = 0.23521E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1460
17.9844 2.9570 2.9570 2.4854 1.9593 1.9593 1.1934 1.1934 0.8608 0.8608
1.0378 1.0378 0.9020 0.9020 0.1943 0.7331 0.6259 0.6259 0.4705 0.4705
0.5039 0.5039 0.2661 0.2661 0.3814 0.1301 0.3201 0.3201 0.3057 0.2855
0.2575 0.2575 0.2435 0.2324 0.2324 0.1625 0.1625 0.1751 0.1774 0.1982
0.1937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.39664532
Ewald energy TEWEN = 352734.77049471
-Hartree energ DENC = -402826.75254116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.90119079
PAW double counting = 61463.57498516 -59841.90346439
entropy T*S EENTRO = 0.00799726
eigenvalues EBANDS = -2329.15795629
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.21201529 eV
energy without entropy = -415.22001255 energy(sigma->0) = -415.21468105
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13187
total energy-change (2. order) :-0.4128771E+00 (-0.3793486E-02)
number of electron 674.0000009 magnetization -0.2480498
augmentation part 200.1607113 magnetization -0.2803671
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.418855 electrons x Angstroem
Tr[quadrupol] -14406.285811
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005132 eV
added-field ion interaction -26.014031 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83981E-01 rms(broyden)= 0.83977E-01
rms(prec ) = 0.90825E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2390
21.9535 2.7394 2.7394 3.0065 2.0054 2.0054 0.9452 0.9452 1.2041 1.2041
1.0616 1.0616 0.8831 0.8831 0.1944 0.8023 0.6776 0.6776 0.4831 0.4831
0.5041 0.5041 0.4953 0.2636 0.2636 0.3785 0.3295 0.3295 0.1433 0.3059
0.1555 0.1607 0.2893 0.1713 0.1783 0.2555 0.2555 0.1941 0.1983 0.2374
0.2374 0.2320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.63311755
Ewald energy TEWEN = 352734.77049471
-Hartree energ DENC = -402808.29665390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.37545007
PAW double counting = 61426.95795737 -59805.42011754
entropy T*S EENTRO = -0.00038588
eigenvalues EBANDS = -2348.59538812
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.62489243 eV
energy without entropy = -415.62450655 energy(sigma->0) = -415.62476380
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12685
total energy-change (2. order) :-0.2065025E+00 (-0.2755479E-02)
number of electron 674.0000009 magnetization 0.1687705
augmentation part 200.2008117 magnetization 0.4762240
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.419835 electrons x Angstroem
Tr[quadrupol] -14405.940967
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005157 eV
added-field ion interaction -24.822273 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10983E+00 rms(broyden)= 0.10983E+00
rms(prec ) = 0.12302E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2316
22.2854 2.7584 2.7584 3.0885 1.9865 1.9865 0.9426 0.9426 1.2067 1.2067
1.0457 1.0457 0.8864 0.8864 0.7860 0.7296 0.7296 0.1944 0.4626 0.4626
0.5003 0.5003 0.4965 0.4965 0.2686 0.2686 0.3779 0.1373 0.3233 0.3233
0.3067 0.1600 0.1600 0.1718 0.1787 0.2899 0.1941 0.1983 0.2563 0.2563
0.2318 0.2318 0.2406
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.82485185
Ewald energy TEWEN = 352734.77049471
-Hartree energ DENC = -402789.99176754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.12113595
PAW double counting = 61415.98903674 -59794.63911866
entropy T*S EENTRO = 0.00234767
eigenvalues EBANDS = -2367.85900900
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.83139496 eV
energy without entropy = -415.83374263 energy(sigma->0) = -415.83217752
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10681
total energy-change (2. order) :-0.7476768E-01 (-0.4446510E-03)
number of electron 674.0000009 magnetization 0.6232055
augmentation part 200.1921534 magnetization 0.8303698
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.419791 electrons x Angstroem
Tr[quadrupol] -14405.642027
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005155 eV
added-field ion interaction -23.567153 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93481E-01 rms(broyden)= 0.93481E-01
rms(prec ) = 0.10263E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2334
22.4156 3.2344 2.7543 2.7543 1.9791 1.9791 0.9481 0.9481 1.2044 1.2044
1.2329 1.0317 1.0317 0.8911 0.8911 0.8530 0.1944 0.6504 0.5994 0.5994
0.4934 0.4934 0.5042 0.5042 0.2690 0.2690 0.3797 0.3336 0.3336 0.1346
0.3070 0.2892 0.2839 0.1604 0.1604 0.2561 0.2561 0.2406 0.2314 0.2314
0.1719 0.1786 0.1941 0.1983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.07997322
Ewald energy TEWEN = 352734.77049471
-Hartree energ DENC = -402783.78617002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.03692745
PAW double counting = 61422.64142972 -59801.27785939
entropy T*S EENTRO = 0.00094209
eigenvalues EBANDS = -2375.32253373
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.90616264 eV
energy without entropy = -415.90710473 energy(sigma->0) = -415.90647667
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11181
total energy-change (2. order) :-0.1901375E+00 (-0.6366886E-03)
number of electron 674.0000009 magnetization 1.5292155
augmentation part 200.1802572 magnetization 1.6087642
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.403791 electrons x Angstroem
Tr[quadrupol] -14405.014621
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004770 eV
added-field ion interaction -22.668910 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75468E-01 rms(broyden)= 0.75468E-01
rms(prec ) = 0.83001E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9126
9.3427 2.3941 2.3941 2.2704 1.6866 1.6866 1.6188 1.3200 1.3200 0.9358
0.9358 0.1911 0.7650 0.7650 0.6794 0.6794 0.5987 0.5987 0.5868 0.4447
0.4447 0.4803 0.0939 0.3619 0.3444 0.3444 0.1619 0.1638 0.1682 0.1771
0.3094 0.3094 0.1970 0.2240 0.2240 0.2732 0.2732 0.2330 0.2401 0.2647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.97860163
Ewald energy TEWEN = 352734.77049471
-Hartree energ DENC = -402771.66161486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.81395413
PAW double counting = 61425.87333676 -59804.43191834
entropy T*S EENTRO = -0.00000891
eigenvalues EBANDS = -2388.38977862
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.09630019 eV
energy without entropy = -416.09629128 energy(sigma->0) = -416.09629722
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11904
total energy-change (2. order) :-0.1506025E+00 (-0.9736256E-03)
number of electron 674.0000009 magnetization 0.5923864
augmentation part 200.1766268 magnetization 0.4222594
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.352465 electrons x Angstroem
Tr[quadrupol] -14404.014828
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003634 eV
added-field ion interaction -19.787469 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59669E-01 rms(broyden)= 0.59667E-01
rms(prec ) = 0.62655E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9762
11.4788 2.4522 2.4522 2.8203 2.2306 1.3226 1.3226 1.3882 1.3882 0.9056
0.9056 0.1927 0.8498 0.8498 0.7022 0.7022 0.6583 0.6152 0.6152 0.5536
0.4524 0.4524 0.0935 0.3951 0.3595 0.3426 0.3101 0.3101 0.3089 0.2721
0.2721 0.2612 0.2236 0.2236 0.2400 0.2334 0.1971 0.1771 0.1620 0.1678
0.1641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.86117853
Ewald energy TEWEN = 352734.77049471
-Hartree energ DENC = -402752.32283751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.62642043
PAW double counting = 61426.30741180 -59804.74041904
entropy T*S EENTRO = -0.00037942
eigenvalues EBANDS = -2410.69940548
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.24690267 eV
energy without entropy = -416.24652325 energy(sigma->0) = -416.24677620
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12649
total energy-change (2. order) :-0.6442906E-01 (-0.1469004E-02)
number of electron 674.0000009 magnetization 0.4957788
augmentation part 200.1901643 magnetization 0.5101153
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.311558 electrons x Angstroem
Tr[quadrupol] -14403.364395
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002840 eV
added-field ion interaction -16.561371 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62147E-01 rms(broyden)= 0.62146E-01
rms(prec ) = 0.65031E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9899
12.1217 3.1939 2.4469 2.4469 2.0588 1.3193 1.3193 0.9066 0.9066 1.3610
1.3610 1.2839 0.1928 0.6740 0.6740 0.7017 0.7017 0.6343 0.6343 0.5686
0.5055 0.4433 0.4433 0.0939 0.3695 0.1616 0.1679 0.1642 0.1772 0.3421
0.3421 0.3085 0.3085 0.1971 0.2267 0.2267 0.3006 0.2337 0.2399 0.2769
0.2769 0.2626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.08807044
Ewald energy TEWEN = 352734.77049471
-Hartree energ DENC = -402732.34920689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.47256002
PAW double counting = 61420.46041275 -59798.85099780
entropy T*S EENTRO = -0.00048594
eigenvalues EBANDS = -2433.85281234
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.31133173 eV
energy without entropy = -416.31084580 energy(sigma->0) = -416.31116975
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11257
total energy-change (2. order) :-0.2352954E-01 (-0.4844037E-03)
number of electron 674.0000009 magnetization 0.8868647
augmentation part 200.1893744 magnetization 0.9015075
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.290130 electrons x Angstroem
Tr[quadrupol] -14402.857047
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002463 eV
added-field ion interaction -15.422348 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71904E-01 rms(broyden)= 0.71904E-01
rms(prec ) = 0.74449E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0150
12.0085 4.1831 2.4603 2.4603 2.0244 2.0244 1.3022 1.3022 0.8957 0.8957
1.2550 1.2550 0.1891 0.7764 0.7764 0.7330 0.7330 0.6459 0.6209 0.6209
0.5391 0.4458 0.4458 0.0915 0.4186 0.3681 0.1619 0.1642 0.1681 0.1773
0.3460 0.3241 0.3064 0.3064 0.3007 0.1971 0.2250 0.2250 0.2709 0.2709
0.2336 0.2394 0.2578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.22747115
Ewald energy TEWEN = 352734.77049471
-Hartree energ DENC = -402720.87461396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.41459379
PAW double counting = 61423.83996079 -59802.22802702
entropy T*S EENTRO = -0.00048505
eigenvalues EBANDS = -2446.43488898
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.33486127 eV
energy without entropy = -416.33437622 energy(sigma->0) = -416.33469959
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11928
total energy-change (2. order) :-0.3719556E-01 (-0.8300456E-03)
number of electron 674.0000009 magnetization 0.8558129
augmentation part 200.1822084 magnetization 0.7452418
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.269604 electrons x Angstroem
Tr[quadrupol] -14402.114876
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002126 eV
added-field ion interaction -13.526847 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86803E-01 rms(broyden)= 0.86803E-01
rms(prec ) = 0.88126E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0429
12.0724 5.4524 2.4709 2.4709 2.0567 2.0567 1.3931 1.3931 1.2994 1.2994
0.8968 0.8968 0.8216 0.8216 0.7747 0.7747 0.1890 0.5986 0.5986 0.5824
0.5499 0.5499 0.4428 0.4428 0.0924 0.3798 0.3595 0.1619 0.1640 0.1681
0.1774 0.3447 0.3087 0.3087 0.3126 0.1971 0.2257 0.2257 0.2339 0.2384
0.2713 0.2713 0.2556 0.2866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.12330765
Ewald energy TEWEN = 352734.77049471
-Hartree energ DENC = -402706.82561216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.35802339
PAW double counting = 61432.50258951 -59810.89524122
entropy T*S EENTRO = -0.00043923
eigenvalues EBANDS = -2462.35581280
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.37205683 eV
energy without entropy = -416.37161760 energy(sigma->0) = -416.37191042
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11458
total energy-change (2. order) :-0.4227019E-01 (-0.4223210E-03)
number of electron 674.0000009 magnetization 0.7499662
augmentation part 200.1829570 magnetization 0.6334470
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.259062 electrons x Angstroem
Tr[quadrupol] -14401.661460
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001963 eV
added-field ion interaction -12.997909 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10365E+00 rms(broyden)= 0.10365E+00
rms(prec ) = 0.10575E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9713
9.1923 4.3262 2.3387 2.3387 2.3937 1.7377 1.2659 1.2659 0.9728 0.9728
1.1441 1.1441 0.1956 0.7158 0.7158 0.6125 0.6125 0.5586 0.5586 0.4911
0.0894 0.4331 0.4075 0.3514 0.3514 0.3387 0.3387 0.1770 0.1618 0.1641
0.1666 0.3162 0.2215 0.2215 0.2318 0.2841 0.2696 0.2696 0.2502 0.2539
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.65240886
Ewald energy TEWEN = 352734.77049471
-Hartree energ DENC = -402698.32577472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.29652641
PAW double counting = 61433.36409630 -59811.75561037
entropy T*S EENTRO = -0.00045156
eigenvalues EBANDS = -2471.36664997
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.41432702 eV
energy without entropy = -416.41387547 energy(sigma->0) = -416.41417650
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11135
total energy-change (2. order) :-0.3283796E-01 (-0.2361737E-03)
number of electron 674.0000009 magnetization 0.9273767
augmentation part 200.1829758 magnetization 0.8325093
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.267258 electrons x Angstroem
Tr[quadrupol] -14401.662124
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002090 eV
added-field ion interaction -11.814345 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10957E+00 rms(broyden)= 0.10957E+00
rms(prec ) = 0.11115E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9790
8.7998 4.5600 2.5902 2.5902 2.4336 1.9645 1.3008 1.3008 0.9884 0.9884
1.1198 1.1198 0.2044 0.7102 0.7102 0.6605 0.6605 0.6121 0.6121 0.5294
0.5053 0.0892 0.3473 0.3473 0.3918 0.3653 0.3363 0.3363 0.1619 0.1635
0.1665 0.1771 0.3054 0.2219 0.2219 0.2319 0.2698 0.2698 0.2698 0.2539
0.2504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.83584650
Ewald energy TEWEN = 352734.77049471
-Hartree energ DENC = -402697.96286637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.26300254
PAW double counting = 61431.93451676 -59810.33641289
entropy T*S EENTRO = -0.00055413
eigenvalues EBANDS = -2472.90182543
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.44716499 eV
energy without entropy = -416.44661086 energy(sigma->0) = -416.44698028
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11046
total energy-change (2. order) :-0.2028665E-01 (-0.2006027E-03)
number of electron 674.0000009 magnetization 1.0220281
augmentation part 200.1772630 magnetization 0.8851104
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.272385 electrons x Angstroem
Tr[quadrupol] -14401.677087
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002171 eV
added-field ion interaction -11.228310 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12435E+00 rms(broyden)= 0.12435E+00
rms(prec ) = 0.12503E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9698
8.3411 4.8836 2.7244 2.7244 2.4480 2.0311 1.3320 1.3320 0.9743 0.9743
1.0688 1.0688 0.1907 0.7010 0.7010 0.7405 0.7405 0.6092 0.6092 0.5357
0.5252 0.0809 0.3494 0.3494 0.3983 0.3674 0.3339 0.3339 0.1628 0.1655
0.1712 0.1765 0.3189 0.2210 0.2210 0.2306 0.2792 0.2792 0.2512 0.2512
0.2721 0.2605
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.42180118
Ewald energy TEWEN = 352734.77049471
-Hartree energ DENC = -402699.19595677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.24385232
PAW double counting = 61432.36017951 -59810.75890989
entropy T*S EENTRO = -0.00037264
eigenvalues EBANDS = -2472.25917336
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.46745164 eV
energy without entropy = -416.46707900 energy(sigma->0) = -416.46732743
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11015
total energy-change (2. order) :-0.4157326E-02 (-0.1829971E-03)
number of electron 674.0000009 magnetization 1.0534152
augmentation part 200.1734979 magnetization 0.8967363
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.275481 electrons x Angstroem
Tr[quadrupol] -14401.639770
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002220 eV
added-field ion interaction -12.177872 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14367E+00 rms(broyden)= 0.14367E+00
rms(prec ) = 0.14436E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9409
8.0652 5.4542 2.4954 2.4954 2.4514 2.0399 0.9056 1.2233 1.2233 1.1243
1.1243 0.5650 0.7484 0.7484 0.7085 0.7085 0.6316 0.6316 0.5531 0.5531
0.2449 0.2449 0.3709 0.3709 0.1222 0.1415 0.3949 0.3856 0.1612 0.1655
0.1782 0.3318 0.3318 0.2161 0.2161 0.3165 0.2292 0.2498 0.2498 0.2765
0.2765 0.2746 0.2607
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.47218906
Ewald energy TEWEN = 352734.77049471
-Hartree energ DENC = -402700.05816250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.23059564
PAW double counting = 61431.39100437 -59809.77416595
entropy T*S EENTRO = -0.00034576
eigenvalues EBANDS = -2470.45385185
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.47160896 eV
energy without entropy = -416.47126320 energy(sigma->0) = -416.47149371
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10154
total energy-change (2. order) : 0.4122077E-02 (-0.4243934E-04)
number of electron 674.0000009 magnetization 0.9765614
augmentation part 200.1720898 magnetization 0.8151126
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.277646 electrons x Angstroem
Tr[quadrupol] -14401.613447
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002255 eV
added-field ion interaction -13.101950 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15136E+00 rms(broyden)= 0.15136E+00
rms(prec ) = 0.15203E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9870
8.6375 5.3223 2.6595 2.4466 2.4466 2.5051 2.1074 1.1358 1.1358 1.2116
1.2116 0.2782 0.5135 0.5135 0.8285 0.8285 0.6971 0.6971 0.6366 0.6366
0.5540 0.5540 0.3762 0.3762 0.0841 0.3984 0.3984 0.1638 0.1638 0.1670
0.1769 0.3458 0.3378 0.3378 0.2189 0.2189 0.3035 0.2315 0.2747 0.2708
0.2708 0.2451 0.2526 0.2583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.54807634
Ewald energy TEWEN = 352734.77049471
-Hartree energ DENC = -402700.65325281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.23065770
PAW double counting = 61430.82055654 -59809.20017276
entropy T*S EENTRO = -0.00033113
eigenvalues EBANDS = -2468.93414877
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.46748689 eV
energy without entropy = -416.46715575 energy(sigma->0) = -416.46737651
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9589
total energy-change (2. order) :-0.1511422E-01 (-0.9919536E-04)
number of electron 674.0000009 magnetization 0.5699489
augmentation part 200.1741680 magnetization 0.4201541
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.274436 electrons x Angstroem
Tr[quadrupol] -14401.576144
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002203 eV
added-field ion interaction -12.950487 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13694E+00 rms(broyden)= 0.13694E+00
rms(prec ) = 0.13790E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9421
6.6558 4.2447 4.2538 2.4994 1.4590 1.4590 1.8185 1.0144 1.0144 0.7691
0.7691 1.0448 0.7908 0.7908 0.8627 0.1935 0.7524 0.6629 0.6133 0.4920
0.4920 0.4935 0.0815 0.3941 0.3941 0.3662 0.3387 0.1745 0.1745 0.1628
0.1628 0.1667 0.3083 0.2909 0.2290 0.2745 0.2648 0.2579 0.2453 0.2502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.69959159
Ewald energy TEWEN = 352734.77049471
-Hartree energ DENC = -402699.42116744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.22285527
PAW double counting = 61431.71820712 -59810.10336898
entropy T*S EENTRO = -0.00036573
eigenvalues EBANDS = -2470.31948098
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.48260111 eV
energy without entropy = -416.48223538 energy(sigma->0) = -416.48247920
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14523
total energy-change (2. order) :-0.2822263E-01 (-0.5975751E-03)
number of electron 674.0000009 magnetization 0.5476554
augmentation part 200.1814810 magnetization 0.4716757
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.278682 electrons x Angstroem
Tr[quadrupol] -14401.733712
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002272 eV
added-field ion interaction -11.487898 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95814E-01 rms(broyden)= 0.95813E-01
rms(prec ) = 0.96641E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0001
7.2562 6.0286 4.3512 2.5856 1.3982 1.3982 1.8164 0.8235 0.8235 1.0259
1.0259 1.0764 0.9696 0.9696 0.2032 0.7790 0.7790 0.6682 0.6109 0.4960
0.4960 0.0811 0.4623 0.4551 0.1640 0.1640 0.1640 0.1753 0.1753 0.3950
0.3599 0.3513 0.3513 0.3090 0.2934 0.2307 0.2756 0.2649 0.2589 0.2454
0.2464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.16211183
Ewald energy TEWEN = 352734.77049471
-Hartree energ DENC = -402700.02436796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.21760736
PAW double counting = 61429.76717970 -59808.17832270
entropy T*S EENTRO = -0.00060873
eigenvalues EBANDS = -2471.17555127
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.51082374 eV
energy without entropy = -416.51021501 energy(sigma->0) = -416.51062083
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13732
total energy-change (2. order) :-0.3893032E-01 (-0.3174626E-03)
number of electron 674.0000009 magnetization 0.3204819
augmentation part 200.1809208 magnetization 0.2412597
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.275293 electrons x Angstroem
Tr[quadrupol] -14401.706744
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002217 eV
added-field ion interaction -10.526807 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77050E-01 rms(broyden)= 0.77049E-01
rms(prec ) = 0.78349E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0257
8.3761 6.4433 4.3304 2.6273 1.3151 1.3151 1.8282 1.3047 0.9042 0.9042
0.9922 0.9922 1.0168 1.0168 0.2154 0.7526 0.7526 0.6695 0.6074 0.5066
0.5066 0.4593 0.4593 0.0805 0.4023 0.3619 0.3526 0.3526 0.1633 0.1633
0.1641 0.1736 0.1736 0.2258 0.3079 0.2982 0.2878 0.2379 0.2458 0.2692
0.2648 0.2594
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.12325734
Ewald energy TEWEN = 352734.77049471
-Hartree energ DENC = -402698.78889937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.18734839
PAW double counting = 61430.99309081 -59809.39967478
entropy T*S EENTRO = -0.00055660
eigenvalues EBANDS = -2473.38544786
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.54975406 eV
energy without entropy = -416.54919746 energy(sigma->0) = -416.54956852
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14086
total energy-change (2. order) :-0.3207861E-01 (-0.4602195E-03)
number of electron 674.0000009 magnetization 0.0315201
augmentation part 200.1830246 magnetization -0.0147732
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.278304 electrons x Angstroem
Tr[quadrupol] -14401.706182
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002266 eV
added-field ion interaction -10.641956 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46903E-01 rms(broyden)= 0.46901E-01
rms(prec ) = 0.48941E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0594
9.5405 6.7145 4.4503 2.6767 1.2979 1.2979 2.0286 1.4485 0.9762 0.9762
1.1794 0.9820 0.9820 0.2161 0.7389 0.7389 0.7764 0.7764 0.5984 0.4962
0.4962 0.4996 0.4996 0.0800 0.4398 0.3978 0.3978 0.3638 0.1627 0.1627
0.1637 0.1722 0.1758 0.1973 0.3269 0.3094 0.2253 0.2920 0.2738 0.2458
0.2650 0.2594 0.2534
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.00805958
Ewald energy TEWEN = 352734.77049471
-Hartree energ DENC = -402698.57418172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.16733293
PAW double counting = 61430.56509361 -59808.98265829
entropy T*S EENTRO = -0.00060986
eigenvalues EBANDS = -2473.48599693
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.58183266 eV
energy without entropy = -416.58122280 energy(sigma->0) = -416.58162938
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15459
total energy-change (2. order) :-0.3312320E-01 (-0.6396631E-03)
number of electron 674.0000009 magnetization -0.0701413
augmentation part 200.1854793 magnetization -0.0719930
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.290162 electrons x Angstroem
Tr[quadrupol] -14401.763211
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002463 eV
added-field ion interaction -11.095402 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22062E-01 rms(broyden)= 0.22058E-01
rms(prec ) = 0.25604E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0911
9.7759 6.8561 5.3804 2.6955 1.3632 1.3632 2.1221 1.6468 0.9613 0.9613
1.0019 1.0019 1.1230 0.2133 0.8515 0.8515 0.7407 0.7407 0.6212 0.6212
0.5927 0.5053 0.5053 0.4723 0.0805 0.4037 0.4037 0.3707 0.1631 0.1631
0.1638 0.1679 0.1758 0.1758 0.3261 0.3261 0.3079 0.2918 0.2281 0.2746
0.2640 0.2570 0.2502 0.2466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.55441638
Ewald energy TEWEN = 352734.77049471
-Hartree energ DENC = -402699.90287503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.15287881
PAW double counting = 61430.18018171 -59808.62817182
entropy T*S EENTRO = -0.00055746
eigenvalues EBANDS = -2471.69195646
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.61495586 eV
energy without entropy = -416.61439840 energy(sigma->0) = -416.61477004
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14043
total energy-change (2. order) :-0.3731508E-01 (-0.2000528E-03)
number of electron 674.0000009 magnetization -0.0352458
augmentation part 200.1850354 magnetization -0.0211204
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.304866 electrons x Angstroem
Tr[quadrupol] -14401.255562
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002719 eV
added-field ion interaction -23.482480 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31245E-01 rms(broyden)= 0.31244E-01
rms(prec ) = 0.33456E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1212
10.4725 6.3683 5.0263 2.5293 2.1977 1.0957 1.0957 1.3369 1.2467 1.2467
1.0832 0.9730 0.8692 0.8692 0.2152 0.7015 0.6083 0.5676 0.5676 0.5172
0.4800 0.0741 0.3955 0.3667 0.3667 0.1564 0.1564 0.1644 0.1681 0.1681
0.3338 0.3247 0.3107 0.2278 0.2347 0.2477 0.2772 0.2772 0.2645 0.2645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.16708263
Ewald energy TEWEN = 352734.77049471
-Hartree energ DENC = -402702.55547628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.12592585
PAW double counting = 61429.28259443 -59807.74559714
entropy T*S EENTRO = -0.00053669
eigenvalues EBANDS = -2456.64739176
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.65227094 eV
energy without entropy = -416.65173425 energy(sigma->0) = -416.65209204
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11349
total energy-change (2. order) :-0.2184658E-01 (-0.3440183E-04)
number of electron 674.0000009 magnetization -0.0448998
augmentation part 200.1836042 magnetization -0.0418040
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.316059 electrons x Angstroem
Tr[quadrupol] -14401.008308
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002922 eV
added-field ion interaction -30.002611 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25997E-01 rms(broyden)= 0.25997E-01
rms(prec ) = 0.28337E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1275
10.8297 6.1688 5.2772 2.5424 2.4117 1.1130 1.1130 1.2712 1.2712 1.3061
1.1822 0.9980 0.2177 0.8676 0.8676 0.6856 0.6856 0.5997 0.5997 0.5684
0.5119 0.0761 0.4542 0.3957 0.3498 0.3498 0.1551 0.1551 0.1647 0.1681
0.1681 0.2040 0.3266 0.3229 0.3133 0.2286 0.2429 0.2763 0.2551 0.2666
0.2666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.64674839
Ewald energy TEWEN = 352734.77049471
-Hartree energ DENC = -402704.33296077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.10362323
PAW double counting = 61428.08132111 -59806.53986582
entropy T*S EENTRO = -0.00054704
eigenvalues EBANDS = -2448.35356464
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.67411752 eV
energy without entropy = -416.67357048 energy(sigma->0) = -416.67393517
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10468
total energy-change (2. order) :-0.1022269E-01 (-0.1939106E-04)
number of electron 674.0000009 magnetization -0.0453866
augmentation part 200.1828492 magnetization -0.0396422
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.326102 electrons x Angstroem
Tr[quadrupol] -14400.965341
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003111 eV
added-field ion interaction -32.901856 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22846E-01 rms(broyden)= 0.22846E-01
rms(prec ) = 0.25005E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1342
11.3186 6.0620 5.3050 2.7215 2.4639 1.0994 1.0994 1.2624 1.2624 1.3157
1.3157 1.2007 0.2148 0.8777 0.8777 0.8026 0.6547 0.6547 0.5878 0.5499
0.5499 0.0745 0.4697 0.3961 0.3544 0.3544 0.1546 0.1546 0.1641 0.1682
0.1682 0.1877 0.3330 0.3243 0.3141 0.2287 0.2453 0.2847 0.2675 0.2675
0.2739 0.2551
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.74731421
Ewald energy TEWEN = 352734.77049471
-Hartree energ DENC = -402706.48349244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.09337925
PAW double counting = 61427.45159574 -59805.91380301
entropy T*S EENTRO = -0.00057357
eigenvalues EBANDS = -2443.29988840
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.68434020 eV
energy without entropy = -416.68376663 energy(sigma->0) = -416.68414901
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10307
total energy-change (2. order) :-0.4053714E-02 (-0.3877364E-04)
number of electron 674.0000009 magnetization -0.0317369
augmentation part 200.1818946 magnetization -0.0252205
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.335342 electrons x Angstroem
Tr[quadrupol] -14401.029549
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003290 eV
added-field ion interaction -33.834135 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16114E-01 rms(broyden)= 0.16113E-01
rms(prec ) = 0.18616E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1262
11.3318 6.0551 5.2884 2.7913 2.4596 1.5763 1.1040 1.1040 1.2736 1.2736
1.3385 0.9614 0.9614 0.9231 0.9231 0.2149 0.7336 0.5816 0.5816 0.5974
0.5826 0.0671 0.4691 0.4311 0.3779 0.3550 0.3550 0.1531 0.1531 0.1644
0.1682 0.1682 0.1846 0.3244 0.3244 0.3117 0.2175 0.2307 0.2775 0.2662
0.2662 0.2515 0.2541
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.81485647
Ewald energy TEWEN = 352734.77049471
-Hartree energ DENC = -402708.80644637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.08848154
PAW double counting = 61426.68408105 -59805.14658826
entropy T*S EENTRO = -0.00055681
eigenvalues EBANDS = -2440.04334956
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.68839392 eV
energy without entropy = -416.68783711 energy(sigma->0) = -416.68820831
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7973
total energy-change (2. order) :-0.7151210E-03 (-0.3230808E-05)
number of electron 674.0000009 magnetization -0.0154829
augmentation part 200.1809767 magnetization -0.0123851
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.339965 electrons x Angstroem
Tr[quadrupol] -14401.114783
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003381 eV
added-field ion interaction -33.286266 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15915E-01 rms(broyden)= 0.15915E-01
rms(prec ) = 0.18215E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1420
11.4672 6.0949 5.5701 2.8870 2.4758 2.0935 1.3537 1.3537 1.0841 1.0841
1.3046 1.0423 1.0423 0.2139 0.8874 0.8874 0.7201 0.6561 0.6561 0.6020
0.6020 0.0693 0.5120 0.4583 0.3568 0.3568 0.3933 0.3690 0.1528 0.1528
0.1642 0.1681 0.1681 0.1763 0.1914 0.3246 0.3130 0.3030 0.2295 0.2766
0.2670 0.2670 0.2469 0.2544
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.36263413
Ewald energy TEWEN = 352734.77049471
-Hartree energ DENC = -402710.11125573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.08899477
PAW double counting = 61426.66601561 -59805.12735772
entropy T*S EENTRO = -0.00058916
eigenvalues EBANDS = -2439.28867896
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.68910904 eV
energy without entropy = -416.68851988 energy(sigma->0) = -416.68891265
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 75) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8956
total energy-change (2. order) :-0.1096565E-02 (-0.9202196E-05)
number of electron 674.0000009 magnetization 0.0759186
augmentation part 200.1793539 magnetization 0.0748224
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.348667 electrons x Angstroem
Tr[quadrupol] -14401.328520
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003556 eV
added-field ion interaction -31.017408 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13960E-01 rms(broyden)= 0.13960E-01
rms(prec ) = 0.16063E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0122
11.1002 3.6784 2.3618 2.3618 2.2724 1.3230 1.3230 0.9705 0.9705 1.3040
1.1012 1.1012 0.9597 0.7823 0.7823 0.8338 0.5976 0.5324 0.5324 0.5037
0.0688 0.4118 0.4118 0.3496 0.3496 0.1400 0.3481 0.1612 0.1664 0.1689
0.1735 0.1943 0.2194 0.3121 0.3005 0.2883 0.2446 0.2698 0.2617 0.2545
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.63131703
Ewald energy TEWEN = 352734.77049471
-Hartree energ DENC = -402712.35109876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.08779891
PAW double counting = 61426.50973537 -59804.96870213
entropy T*S EENTRO = -0.00060157
eigenvalues EBANDS = -2439.31978246
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.69020560 eV
energy without entropy = -416.68960403 energy(sigma->0) = -416.69000508
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 76) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9356
total energy-change (2. order) :-0.2828177E-03 (-0.9967233E-05)
number of electron 674.0000009 magnetization 0.0691487
augmentation part 200.1773771 magnetization 0.0472499
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.355355 electrons x Angstroem
Tr[quadrupol] -14401.545121
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003694 eV
added-field ion interaction -28.431632 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12531E-01 rms(broyden)= 0.12531E-01
rms(prec ) = 0.14507E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9967
11.1308 3.7010 2.3171 2.3171 2.2733 1.3210 1.3210 0.9509 0.9509 1.2895
1.1274 1.1274 1.0288 0.8026 0.8026 0.8315 0.6012 0.5501 0.5501 0.5158
0.0806 0.4066 0.4066 0.3476 0.3476 0.3520 0.1602 0.1602 0.1654 0.1685
0.1741 0.2102 0.2102 0.2123 0.3138 0.3039 0.2873 0.2775 0.2464 0.2625
0.2625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.21695525
Ewald energy TEWEN = 352734.77049471
-Hartree energ DENC = -402714.57168316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.08992455
PAW double counting = 61426.52124201 -59804.97706776
entropy T*S EENTRO = -0.00061407
eigenvalues EBANDS = -2439.69037326
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.69048842 eV
energy without entropy = -416.68987435 energy(sigma->0) = -416.69028373
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 77) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6684
total energy-change (2. order) :-0.5737035E-04 (-0.1365573E-05)
number of electron 674.0000009 magnetization 0.0719564
augmentation part 200.1770805 magnetization 0.0518723
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.357618 electrons x Angstroem
Tr[quadrupol] -14401.672670
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003741 eV
added-field ion interaction -26.478733 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11888E-01 rms(broyden)= 0.11887E-01
rms(prec ) = 0.13762E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9991
11.2326 4.1009 2.2714 2.1449 2.1449 1.3392 1.3392 0.9337 0.9337 1.3358
1.3358 1.2103 1.2103 0.9035 0.8063 0.6311 0.6311 0.5973 0.5672 0.5672
0.0843 0.4245 0.4025 0.4025 0.3426 0.3426 0.3477 0.1483 0.1641 0.1641
0.1682 0.1745 0.1824 0.2120 0.3138 0.2993 0.2862 0.2722 0.2443 0.2443
0.2453 0.2615
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.16980719
Ewald energy TEWEN = 352734.77049471
-Hartree energ DENC = -402715.19328820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.08911339
PAW double counting = 61426.48425509 -59804.94012988
entropy T*S EENTRO = -0.00062926
eigenvalues EBANDS = -2441.02080214
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.69054579 eV
energy without entropy = -416.68991653 energy(sigma->0) = -416.69033604
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 78) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7924
total energy-change (2. order) : 0.2654026E-03 (-0.5538724E-05)
number of electron 674.0000009 magnetization 0.0454113
augmentation part 200.1759995 magnetization 0.0245793
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.364846 electrons x Angstroem
Tr[quadrupol] -14401.782437
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003894 eV
added-field ion interaction -25.925352 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10710E-01 rms(broyden)= 0.10710E-01
rms(prec ) = 0.12442E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0145
11.4712 4.2596 2.2955 2.2624 2.2624 1.6944 0.9731 0.9731 1.2754 1.2754
1.3131 1.2459 1.2459 0.8639 0.8639 0.8306 0.6605 0.6605 0.5897 0.4962
0.4962 0.0725 0.0725 0.4260 0.4260 0.3705 0.3705 0.1638 0.1854 0.1753
0.1684 0.1704 0.1704 0.3507 0.2298 0.3278 0.3127 0.2989 0.2897 0.2469
0.2684 0.2561 0.2634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.72303536
Ewald energy TEWEN = 352734.77049471
-Hartree energ DENC = -402716.94344572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.08811550
PAW double counting = 61426.10180440 -59804.55603980
entropy T*S EENTRO = -0.00063541
eigenvalues EBANDS = -2439.82424274
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.69028039 eV
energy without entropy = -416.68964498 energy(sigma->0) = -416.69006858
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 79) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7482
total energy-change (2. order) : 0.4334240E-03 (-0.3123232E-05)
number of electron 674.0000009 magnetization 0.0409390
augmentation part 200.1754024 magnetization 0.0253152
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.370081 electrons x Angstroem
Tr[quadrupol] -14401.892161
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004007 eV
added-field ion interaction -25.193146 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96613E-02 rms(broyden)= 0.96611E-02
rms(prec ) = 0.11194E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0191
11.6146 4.6463 2.4921 2.2580 1.8834 1.8834 1.3084 1.3084 1.3979 0.9643
0.9643 1.2443 1.2443 0.8525 0.8525 0.8416 0.6487 0.6487 0.6502 0.5571
0.5571 0.0741 0.4486 0.3990 0.3990 0.1208 0.3651 0.3651 0.1622 0.1857
0.1753 0.1686 0.1686 0.1709 0.3416 0.3290 0.2272 0.3062 0.2977 0.2876
0.2459 0.2513 0.2628 0.2720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.45512903
Ewald energy TEWEN = 352734.77049471
-Hartree energ DENC = -402718.40163994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.08735033
PAW double counting = 61425.64155356 -59804.09494973
entropy T*S EENTRO = -0.00063911
eigenvalues EBANDS = -2439.09777913
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.68984696 eV
energy without entropy = -416.68920786 energy(sigma->0) = -416.68963393
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 80) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7587
total energy-change (2. order) : 0.4839256E-03 (-0.3599891E-05)
number of electron 674.0000009 magnetization -0.0189210
augmentation part 200.1742761 magnetization -0.0332289
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.375609 electrons x Angstroem
Tr[quadrupol] -14401.942829
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004127 eV
added-field ion interaction -25.569456 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85522E-02 rms(broyden)= 0.85519E-02
rms(prec ) = 0.99029E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0543
11.0453 4.3311 3.2242 2.3020 1.9759 1.4885 1.3997 1.1800 1.1800 1.1503
1.1503 0.9714 0.9714 0.7560 0.7560 0.7738 0.6445 0.4922 0.4922 0.5180
0.0851 0.3973 0.3973 0.4124 0.1682 0.1707 0.1707 0.1780 0.1780 0.1952
0.3830 0.3564 0.2440 0.2525 0.2692 0.2713 0.2896 0.3231 0.3165 0.3105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.07869765
Ewald energy TEWEN = 352734.77049471
-Hartree energ DENC = -402719.87611005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.08656975
PAW double counting = 61425.50615803 -59803.95903421
entropy T*S EENTRO = -0.00064817
eigenvalues EBANDS = -2437.24612405
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.68936304 eV
energy without entropy = -416.68871486 energy(sigma->0) = -416.68914698
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 81) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10716
total energy-change (2. order) : 0.9488120E-03 (-0.2642580E-04)
number of electron 674.0000009 magnetization 0.0050500
augmentation part 200.1712786 magnetization 0.0065176
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.390960 electrons x Angstroem
Tr[quadrupol] -14402.094994
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004472 eV
added-field ion interaction -26.614467 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51416E-02 rms(broyden)= 0.51398E-02
rms(prec ) = 0.62130E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0428
11.0638 4.3473 3.2666 2.3075 1.9949 1.3007 1.3007 1.5020 1.4287 1.1049
1.1049 0.9010 0.9010 0.8168 0.7187 0.7187 0.6621 0.0868 0.4849 0.4849
0.5036 0.5036 0.4328 0.4328 0.1687 0.1687 0.1745 0.1838 0.1856 0.1955
0.3534 0.3534 0.2464 0.2540 0.2673 0.2722 0.3183 0.3183 0.2895 0.3257
0.3104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.03334277
Ewald energy TEWEN = 352734.77049471
-Hartree energ DENC = -402724.06439140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.08250646
PAW double counting = 61425.08381706 -59803.53869671
entropy T*S EENTRO = -0.00067338
eigenvalues EBANDS = -2432.00544706
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.68841423 eV
energy without entropy = -416.68774085 energy(sigma->0) = -416.68818977
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 82) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6986
total energy-change (2. order) :-0.6394700E-03 (-0.2166039E-05)
number of electron 674.0000009 magnetization 0.0050959
augmentation part 200.1719206 magnetization 0.0010407
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.387332 electrons x Angstroem
Tr[quadrupol] -14402.054944
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004389 eV
added-field ion interaction -26.367525 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56212E-02 rms(broyden)= 0.56211E-02
rms(prec ) = 0.65902E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0388
11.0750 4.3236 3.3149 2.2810 1.9834 1.5572 1.3905 1.3122 1.3122 1.2474
1.2474 0.9120 0.9120 0.8829 0.7300 0.7300 0.6536 0.6536 0.4686 0.4686
0.5246 0.0870 0.4392 0.4392 0.3631 0.3631 0.1794 0.1794 0.1679 0.1699
0.1745 0.2008 0.3375 0.3375 0.3250 0.3105 0.2912 0.2404 0.2459 0.2681
0.2723 0.2583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.28036790
Ewald energy TEWEN = 352734.77049471
-Hartree energ DENC = -402723.02133624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.08283696
PAW double counting = 61425.53988925 -59803.99483989
entropy T*S EENTRO = -0.00066222
eigenvalues EBANDS = -2433.29643748
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.68905370 eV
energy without entropy = -416.68839147 energy(sigma->0) = -416.68883296
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 83) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6773
total energy-change (2. order) :-0.1101976E-04 (-0.1511136E-05)
number of electron 674.0000009 magnetization 0.0085564
augmentation part 200.1708968 magnetization 0.0049552
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.391610 electrons x Angstroem
Tr[quadrupol] -14402.097512
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004486 eV
added-field ion interaction -26.658744 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47060E-02 rms(broyden)= 0.47057E-02
rms(prec ) = 0.55127E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0637
11.0996 5.1356 3.3063 2.2629 2.0546 1.8266 1.8266 1.4482 1.3056 1.1501
1.1501 0.9738 0.9161 0.9161 0.7852 0.7852 0.7445 0.5855 0.5855 0.0871
0.5188 0.4560 0.4560 0.4288 0.1518 0.1675 0.1675 0.1748 0.1793 0.1899
0.3634 0.3634 0.2228 0.3465 0.3465 0.2429 0.2507 0.2680 0.2721 0.2970
0.2970 0.3238 0.3102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.98905141
Ewald energy TEWEN = 352734.77049471
-Hartree energ DENC = -402724.25663878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.08214352
PAW double counting = 61425.48573735 -59803.94009832
entropy T*S EENTRO = -0.00067331
eigenvalues EBANDS = -2431.76971460
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.68906472 eV
energy without entropy = -416.68839141 energy(sigma->0) = -416.68884028
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 84) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7520
total energy-change (2. order) : 0.1868555E-03 (-0.4326724E-05)
number of electron 674.0000009 magnetization 0.0018819
augmentation part 200.1692415 magnetization -0.0020453
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.398628 electrons x Angstroem
Tr[quadrupol] -14402.160648
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004649 eV
added-field ion interaction -27.136481 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34444E-02 rms(broyden)= 0.34436E-02
rms(prec ) = 0.39358E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0938
11.1175 5.2491 3.2068 3.0626 2.4004 2.0276 2.0276 1.3070 1.3070 1.4132
1.2709 0.9482 0.9482 0.8649 0.8649 0.8545 0.7421 0.6135 0.6135 0.5029
0.5029 0.5096 0.0801 0.4060 0.4060 0.4157 0.1509 0.1673 0.1680 0.1752
0.1789 0.1789 0.1890 0.3477 0.3477 0.3240 0.3122 0.3069 0.2882 0.2882
0.2461 0.2583 0.2665 0.2690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.51115199
Ewald energy TEWEN = 352734.77049471
-Hartree energ DENC = -402726.13983809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.08107985
PAW double counting = 61425.45415780 -59803.90774313
entropy T*S EENTRO = -0.00069038
eigenvalues EBANDS = -2429.40812392
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.68887786 eV
energy without entropy = -416.68818748 energy(sigma->0) = -416.68864773
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 85) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7224
total energy-change (2. order) :-0.1800603E-03 (-0.3017252E-05)
number of electron 674.0000009 magnetization -0.0036295
augmentation part 200.1680322 magnetization -0.0055629
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.403385 electrons x Angstroem
Tr[quadrupol] -14402.209209
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004760 eV
added-field ion interaction -27.460348 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20679E-02 rms(broyden)= 0.20668E-02
rms(prec ) = 0.23663E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9951
8.7423 3.5252 2.3032 2.2357 2.2357 1.8371 1.8371 1.3869 1.1063 1.1063
1.1392 1.1392 1.0142 0.8039 0.8039 0.7764 0.6833 0.6433 0.5666 0.0762
0.4835 0.4835 0.4086 0.3723 0.3723 0.1643 0.1697 0.1816 0.1816 0.1744
0.2046 0.3540 0.2447 0.3265 0.2566 0.2704 0.2854 0.2909 0.3133 0.3054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.18717290
Ewald energy TEWEN = 352734.77049471
-Hartree energ DENC = -402727.50469125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.07995416
PAW double counting = 61425.29848483 -59803.75148380
entropy T*S EENTRO = -0.00070034
eigenvalues EBANDS = -2427.71892246
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.68905792 eV
energy without entropy = -416.68835758 energy(sigma->0) = -416.68882448
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 86) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7971
total energy-change (2. order) : 0.5866212E-05 (-0.5653882E-05)
number of electron 674.0000009 magnetization -0.0036295
augmentation part 200.1680322 magnetization -0.0055629
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.410898 electrons x Angstroem
Tr[quadrupol] -14402.279900
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004939 eV
added-field ion interaction -27.971750 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.67559253
Ewald energy TEWEN = 352734.77049471
-Hartree energ DENC = -402729.54151310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.07881869
PAW double counting = 61425.05589578 -59803.50801463
entropy T*S EENTRO = -0.00071804
eigenvalues EBANDS = -2425.17024131
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.68905205 eV
energy without entropy = -416.68833402 energy(sigma->0) = -416.68881271
--------------------------------------------------------------------------------------------------------
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 -73.6841 2 -73.6738 3 -73.6788 4 -73.6793 5 -73.6883
6 -73.6847 7 -73.6844 8 -73.6890 9 -73.6845 10 -73.6733
11 -73.6815 12 -73.6680 13 -73.6813 14 -73.6695 15 -73.6905
16 -73.6825 17 -74.1933 18 -74.2083 19 -74.1982 20 -74.1959
21 -74.1882 22 -74.2060 23 -74.1979 24 -74.2181 25 -74.2033
26 -74.1947 27 -74.1947 28 -74.1917 29 -74.2018 30 -74.1974
31 -74.1954 32 -74.2117 33 -74.2403 34 -74.1926 35 -74.2243
36 -74.2026 37 -74.1834 38 -74.1850 39 -74.1929 40 -74.1890
41 -74.2071 42 -74.1967 43 -74.2018 44 -74.2032 45 -74.1866
46 -74.1997 47 -74.2109 48 -74.1859 49 -73.7882 50 -73.6434
51 -73.7069 52 -73.6669 53 -73.7106 54 -73.6698 55 -73.6992
56 -73.6864 57 -73.6717 58 -73.6869 59 -73.6774 60 -73.6918
61 -73.7043 62 -73.7152 63 -73.6819 64 -73.6856 65 -40.2939
66 -39.5890 67 -39.3742 68 -39.6722 69 -76.5188 70 -76.0114
71 -76.9999 72 -77.2800 73 -95.2315
E-fermi : -0.0309 XC(G=0): -5.1326 alpha+bet : -5.4253
Fermi energy: -0.0309120146
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.4770 1.00000
2 -21.3807 1.00000
3 -20.8562 1.00000
4 -20.4215 1.00000
5 -11.1582 1.00000
6 -9.6345 1.00000
7 -9.2474 1.00000
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10 -7.7974 1.00000
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12 -7.7940 1.00000
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14 -7.7867 1.00000
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36 -5.9738 1.00000
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280 -1.2595 1.00000
281 -1.2540 1.00000
282 -1.2489 1.00000
283 -1.2464 1.00000
284 -1.2418 1.00000
285 -1.2170 1.00000
286 -1.2122 1.00000
287 -1.1317 1.00000
288 -1.1112 1.00000
289 -1.0978 1.00000
290 -1.0908 1.00000
291 -1.0868 1.00000
292 -1.0787 1.00000
293 -1.0770 1.00000
294 -1.0653 1.00000
295 -0.9761 1.00000
296 -0.9735 1.00000
297 -0.9727 1.00000
298 -0.7984 1.00000
299 -0.7928 1.00000
300 -0.7503 1.00000
301 -0.5761 1.00000
302 -0.5739 1.00000
303 -0.5662 1.00000
304 -0.5636 1.00000
305 -0.5601 1.00000
306 -0.5592 1.00000
307 -0.5010 1.00000
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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) -37.70123
E6 (eV) : -19.9337
E8 (eV) : -17.7675
% E8 : 47.13
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65228 1353.65228 1353.65228
Ewald 388374.40544387630.98090************ -486.36669 -151.72633 31.81853
Hartree398677.10219398064.94131************ -299.66353 -102.68187 72.61249
E(xc) -2990.18816 -2990.63909 -3009.68602 -0.74428 -0.23319 -0.22506
Local ************************805085.72435 762.30877 257.94442 -104.91367
n-local 306.46796 307.35270 243.76809 -0.54791 -0.23550 0.02037
augment 3335.71580 3335.59086 3451.84024 1.02340 -0.43135 -0.24270
Kinetic 9845.26383 9845.85437 10188.04532 23.94903 -5.09245 2.34996
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.67295 -39.61702 -26.67166 0.02604 0.01762 -0.01869
-------------------------------------------------------------------------------------
Total -69.92419 -67.38945 2.93868 -0.01518 -2.43865 1.40123
in kB -36.22472 -34.91158 1.52241 -0.00786 -1.26336 0.72591
external pressure = -23.20 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899180 0.000000000 0.000000000 0.090196545 -0.052074996 0.000000000
5.543449320 9.601536500 0.000000000 0.000000000 0.104149997 0.000000000
0.000000000 0.000000000 29.052411640 0.000000000 0.000000000 0.034420550
length of vectors
11.086899180 11.086899184 29.052411640 0.104149997 0.104149997 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.858E+00 0.326E+00 0.287E+04 0.843E+00 -.284E+00 -.287E+04 0.173E-01 -.405E-01 -.998E+00 0.182E-03 -.461E-02 -.609E-03
-.832E-01 -.178E+01 0.287E+04 0.919E-01 0.177E+01 -.287E+04 -.588E-02 0.373E-02 -.101E+01 -.152E-02 -.181E-02 -.449E-03
-.292E+00 -.489E+00 0.287E+04 0.298E+00 0.507E+00 -.287E+04 -.620E-02 -.169E-01 -.105E+01 -.280E-02 -.453E-02 -.574E-03
0.304E+00 -.253E+01 0.287E+04 -.300E+00 0.252E+01 -.287E+04 0.215E-02 0.107E-01 -.105E+01 -.649E-02 -.586E-04 0.237E-02
0.774E-01 0.194E+01 0.287E+04 -.837E-01 -.192E+01 -.287E+04 0.148E-01 -.199E-01 -.105E+01 -.269E-02 -.150E-02 0.108E-02
-.327E+00 0.865E-01 0.286E+04 0.325E+00 -.109E+00 -.286E+04 0.555E-02 0.192E-01 -.109E+01 -.408E-02 0.619E-04 0.562E-02
-.114E+01 0.237E+01 0.287E+04 0.113E+01 -.234E+01 -.287E+04 0.147E-01 -.283E-01 -.107E+01 -.756E-03 -.358E-02 0.241E-02
0.518E+00 -.286E+00 0.287E+04 -.516E+00 0.266E+00 -.287E+04 0.345E-02 0.207E-01 -.106E+01 -.500E-02 0.270E-02 0.168E-02
0.337E-01 -.209E+01 0.287E+04 -.518E-01 0.208E+01 -.287E+04 0.197E-01 0.428E-02 -.104E+01 0.189E-02 0.248E-02 0.477E-02
0.240E+00 -.194E-01 0.287E+04 -.260E+00 0.578E-01 -.287E+04 0.196E-01 -.404E-01 -.101E+01 0.268E-02 0.228E-03 0.971E-03
-.589E+00 -.141E+01 0.287E+04 0.571E+00 0.140E+01 -.287E+04 0.149E-01 0.618E-02 -.996E+00 0.615E-02 0.396E-03 0.232E-02
0.704E+00 -.389E+00 0.288E+04 -.714E+00 0.430E+00 -.288E+04 0.102E-01 -.451E-01 -.105E+01 -.752E-04 0.881E-04 0.138E-02
-.582E+00 0.612E+00 0.287E+04 0.582E+00 -.650E+00 -.287E+04 -.503E-02 0.356E-01 -.106E+01 0.543E-02 0.145E-02 0.518E-02
-.270E-01 0.201E+01 0.287E+04 0.293E-01 -.200E+01 -.287E+04 -.747E-02 -.112E-01 -.102E+01 0.218E-02 0.142E-02 0.207E-02
0.239E+00 0.717E+00 0.286E+04 -.234E+00 -.736E+00 -.286E+04 -.778E-02 0.130E-01 -.990E+00 0.363E-02 0.409E-02 0.108E-02
0.113E+01 0.165E+01 0.287E+04 -.113E+01 -.164E+01 -.287E+04 0.276E-02 -.960E-02 -.101E+01 0.128E-02 0.322E-02 0.897E-03
0.218E+00 -.216E+01 0.106E+04 -.230E+00 0.217E+01 -.106E+04 0.104E-01 -.130E-01 -.373E+00 0.574E-02 0.199E-02 0.180E-02
-.243E+01 0.266E+00 0.107E+04 0.245E+01 -.223E+00 -.107E+04 -.985E-02 -.355E-01 -.423E+00 -.111E-02 -.687E-02 -.159E-02
-.270E+01 -.337E+01 0.107E+04 0.273E+01 0.338E+01 -.107E+04 -.223E-01 -.102E-01 -.394E+00 -.791E-03 -.245E-02 -.156E-02
0.339E+01 0.966E+00 0.107E+04 -.338E+01 -.936E+00 -.107E+04 -.212E-02 -.280E-01 -.338E+00 0.838E-03 0.387E-03 -.306E-04
0.119E+00 0.973E+00 0.105E+04 -.113E+00 -.981E+00 -.105E+04 -.117E-01 0.828E-02 -.385E+00 0.590E-02 0.230E-02 0.322E-02
0.355E+01 0.445E+01 0.105E+04 -.343E+01 -.441E+01 -.105E+04 -.119E+00 -.327E-01 -.515E+00 -.216E-03 0.237E-02 0.111E-02
-.164E+00 -.244E+01 0.106E+04 0.203E+00 0.246E+01 -.106E+04 -.320E-01 -.193E-01 -.360E+00 -.749E-02 0.300E-02 0.251E-02
-.105E+00 0.237E+01 0.106E+04 0.187E+00 -.234E+01 -.106E+04 -.705E-01 -.187E-01 -.475E+00 -.733E-02 -.333E-02 0.188E-02
-.340E+01 -.147E-01 0.108E+04 0.339E+01 0.443E-01 -.108E+04 0.937E-02 -.178E-01 -.367E+00 -.111E-02 -.633E-02 -.179E-02
-.438E+00 -.561E+01 0.108E+04 0.431E+00 0.558E+01 -.108E+04 0.178E-01 0.368E-01 -.353E+00 -.556E-02 0.428E-03 -.977E-03
0.252E+01 0.839E+00 0.108E+04 -.254E+01 -.849E+00 -.108E+04 0.163E-01 0.185E-01 -.299E+00 0.139E-02 0.107E-02 -.826E-03
0.268E+01 -.434E+01 0.107E+04 -.270E+01 0.431E+01 -.107E+04 0.282E-01 0.242E-01 -.349E+00 0.641E-03 0.517E-02 0.192E-02
-.311E+01 0.388E+01 0.106E+04 0.307E+01 -.388E+01 -.106E+04 0.445E-01 0.115E-01 -.407E+00 0.345E-03 -.566E-02 0.255E-02
0.185E+00 0.687E+00 0.105E+04 -.228E+00 -.710E+00 -.105E+04 0.418E-01 0.212E-01 -.421E+00 0.748E-02 0.337E-02 0.518E-02
0.266E+00 0.603E+01 0.106E+04 -.315E+00 -.605E+01 -.106E+04 0.462E-01 0.212E-01 -.393E+00 0.723E-02 0.232E-04 0.205E-02
-.232E+00 -.269E+01 0.105E+04 0.226E+00 0.263E+01 -.105E+04 0.159E-01 0.616E-01 -.470E+00 -.586E-02 0.455E-02 0.356E-02
0.114E+02 0.174E+02 -.759E+03 -.112E+02 -.173E+02 0.759E+03 -.132E+00 -.476E-01 0.902E-01 0.344E-02 0.143E-02 -.108E-02
0.141E+02 -.573E+01 -.737E+03 -.141E+02 0.571E+01 0.737E+03 0.356E-01 0.229E-01 0.374E+00 0.711E-03 0.418E-02 0.157E-02
0.889E+01 0.884E+01 -.779E+03 -.886E+01 -.883E+01 0.779E+03 -.663E-02 0.547E-02 0.328E+00 -.315E-02 -.643E-03 -.617E-03
0.200E+01 -.477E+01 -.771E+03 -.203E+01 0.475E+01 0.771E+03 0.291E-01 0.266E-01 0.407E+00 0.395E-02 -.719E-04 0.304E-03
0.200E+01 0.141E+02 -.783E+03 -.201E+01 -.141E+02 0.783E+03 0.952E-02 0.353E-01 0.362E+00 0.103E-01 0.544E-03 -.220E-02
-.402E+01 -.501E+01 -.786E+03 0.402E+01 0.502E+01 0.786E+03 -.100E-02 0.462E-02 0.406E+00 0.692E-02 0.206E-02 -.138E-02
0.245E+01 0.620E+01 -.787E+03 -.245E+01 -.623E+01 0.787E+03 0.105E-01 0.359E-01 0.389E+00 -.101E-02 0.253E-02 -.211E-02
0.677E+01 -.560E+01 -.776E+03 -.675E+01 0.566E+01 0.776E+03 -.165E-01 -.642E-01 0.425E+00 0.568E-02 0.545E-02 -.385E-03
-.151E+02 -.875E+01 -.744E+03 0.151E+02 0.875E+01 0.744E+03 0.175E-02 0.187E-01 0.327E+00 -.114E-02 -.693E-02 -.201E-03
-.842E+01 0.139E+02 -.740E+03 0.846E+01 -.139E+02 0.740E+03 -.694E-01 0.483E-01 0.361E+00 0.355E-02 -.702E-02 -.163E-02
-.176E+01 -.956E+01 -.714E+03 0.180E+01 0.958E+01 0.714E+03 -.325E-01 -.252E-01 0.306E+00 -.349E-02 -.197E-02 0.814E-04
-.954E+01 0.537E+01 -.768E+03 0.959E+01 -.549E+01 0.767E+03 -.399E-01 0.147E+00 0.463E+00 -.386E-02 -.866E-02 -.168E-02
-.656E+01 -.144E+02 -.753E+03 0.654E+01 0.145E+02 0.753E+03 0.351E-01 -.130E+00 0.526E+00 -.626E-02 0.229E-02 -.981E-03
-.149E+01 -.820E+00 -.791E+03 0.150E+01 0.826E+00 0.791E+03 0.344E-02 -.239E-02 0.335E+00 -.939E-02 0.150E-02 -.273E-02
0.380E+01 -.171E+02 -.763E+03 -.381E+01 0.171E+02 0.763E+03 0.188E-01 -.275E-01 0.379E+00 -.635E-02 0.548E-02 -.423E-04
-.299E+01 0.672E+01 -.785E+03 0.300E+01 -.672E+01 0.785E+03 -.114E-01 0.126E-01 0.367E+00 0.584E-04 -.125E-03 -.289E-02
0.136E+02 0.533E+02 -.240E+04 -.142E+02 -.540E+02 0.240E+04 0.569E+00 0.772E+00 0.253E+01 0.171E-02 0.535E-03 0.146E-02
0.235E+02 0.598E+02 -.261E+04 -.236E+02 -.601E+02 0.261E+04 0.712E-01 0.318E+00 0.918E+00 0.450E-02 0.332E-02 -.323E-03
0.653E+02 0.516E+02 -.251E+04 -.659E+02 -.522E+02 0.251E+04 0.632E+00 0.685E+00 0.228E+01 0.808E-03 0.500E-02 0.181E-02
-.147E+02 0.655E+02 -.258E+04 0.148E+02 -.657E+02 0.258E+04 -.370E-01 0.182E+00 0.787E+00 0.549E-02 -.490E-03 -.410E-02
0.199E+02 -.783E+02 -.246E+04 -.197E+02 0.791E+02 0.246E+04 -.176E+00 -.745E+00 0.157E+01 -.325E-02 0.100E-02 0.104E-02
0.901E+01 -.221E+02 -.263E+04 -.908E+01 0.222E+02 0.263E+04 0.733E-01 -.349E-01 0.824E+00 0.416E-03 0.139E-02 -.453E-02
0.476E+02 -.312E+02 -.257E+04 -.479E+02 0.314E+02 0.257E+04 0.318E+00 -.225E+00 0.110E+01 0.528E-02 0.184E-02 -.858E-03
0.681E+01 0.809E+01 -.264E+04 -.683E+01 -.810E+01 0.264E+04 0.169E-01 0.142E-01 0.919E+00 0.879E-02 0.106E-02 -.275E-02
0.138E+02 0.209E+02 -.264E+04 -.139E+02 -.210E+02 0.264E+04 0.434E-01 0.121E+00 0.915E+00 -.487E-02 0.259E-02 -.158E-02
0.335E+01 0.112E+02 -.262E+04 -.339E+01 -.112E+02 0.262E+04 0.453E-01 0.287E-01 0.953E+00 -.986E-03 -.139E-02 -.548E-04
-.233E+02 0.200E+02 -.263E+04 0.233E+02 -.201E+02 0.263E+04 0.310E-02 0.893E-01 0.872E+00 -.515E-02 -.152E-02 -.463E-02
-.742E+02 0.198E+02 -.251E+04 0.748E+02 -.200E+02 0.251E+04 -.548E+00 0.186E+00 0.842E+00 -.143E-02 -.610E-02 0.155E-03
-.988E+01 -.167E+02 -.264E+04 0.995E+01 0.168E+02 0.264E+04 -.656E-01 -.859E-01 0.876E+00 -.738E-03 0.198E-03 0.426E-03
-.406E+02 -.801E+02 -.248E+04 0.410E+02 0.806E+02 0.248E+04 -.376E+00 -.440E+00 0.166E+00 -.494E-02 -.435E-02 0.290E-02
-.574E+01 -.444E+02 -.262E+04 0.577E+01 0.446E+02 0.262E+04 -.184E-01 -.111E+00 0.847E+00 -.842E-02 0.464E-03 -.149E-02
-.305E+02 -.289E+02 -.262E+04 0.306E+02 0.289E+02 0.262E+04 -.364E-01 -.411E-01 0.893E+00 0.277E-02 -.362E-02 0.158E-02
-.587E+02 0.729E+02 -.284E+03 0.646E+02 -.797E+02 0.284E+03 -.523E+01 0.675E+01 -.503E+00 -.170E-03 0.133E-03 0.218E-03
-.459E+02 -.719E+02 -.277E+03 0.488E+02 0.765E+02 0.275E+03 -.311E+01 -.536E+01 0.286E+01 -.333E-03 -.492E-03 0.394E-03
-.418E+02 0.239E+02 -.304E+03 0.488E+02 -.262E+02 0.305E+03 -.734E+01 0.257E+01 -.963E+00 -.630E-05 0.164E-03 0.325E-04
0.160E+02 -.938E+02 -.313E+03 -.160E+02 0.101E+03 0.313E+03 -.428E-01 -.785E+01 -.645E+00 0.238E-03 -.484E-03 -.328E-03
-.279E+01 -.364E+02 -.173E+04 -.332E+02 0.415E+02 0.175E+04 0.350E+02 -.399E+01 -.166E+02 -.842E-03 -.338E-03 0.206E-02
0.170E+03 0.839E+01 -.183E+04 -.205E+03 -.344E+02 0.182E+04 0.361E+02 0.261E+02 0.503E+01 0.142E-02 0.489E-03 -.681E-03
-.286E+03 0.101E+03 -.157E+04 0.323E+03 -.108E+03 0.155E+04 -.393E+02 0.706E+01 0.196E+02 -.227E-02 0.279E-03 -.110E-02
0.173E+03 -.186E+03 -.158E+04 -.206E+03 0.222E+03 0.157E+04 0.334E+02 -.356E+02 0.525E+01 0.725E-03 -.149E-02 -.158E-02
0.159E+02 0.176E+03 -.166E+04 -.194E+02 -.183E+03 0.167E+04 0.501E+01 0.632E+01 -.764E+01 -.205E-03 0.128E-02 -.955E-03
-----------------------------------------------------------------------------------------------
-.549E+02 0.332E+01 -.667E+01 0.000E+00 0.256E-12 -.364E-11 0.549E+02 -.332E+01 0.664E+01 -.139E-02 -.427E-03 0.204E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00396 6.36722 0.01839 0.003298 -0.002671 -0.008373
9.62003 8.76693 0.01310 0.001337 -0.003328 0.000834
8.23445 6.36743 0.01618 -0.003357 -0.003626 -0.025973
6.84603 8.76823 0.02012 -0.001017 -0.002714 -0.015793
12.38955 3.96503 0.02028 0.005817 -0.004548 -0.011880
11.00629 1.56300 0.02831 -0.000194 -0.003168 -0.007974
9.62019 3.96472 0.01974 -0.000553 -0.004674 -0.020667
2.69222 1.56661 0.02363 0.000093 0.003623 0.002058
15.16079 8.76696 0.02381 0.003496 -0.002692 -0.008973
13.77297 6.36762 0.01446 0.002259 -0.001742 -0.005530
12.38911 8.76552 0.01955 0.002578 -0.004453 0.002994
5.45950 6.36732 0.01133 0.000541 -0.004011 -0.012583
8.23244 1.56149 0.02436 0.000981 -0.001039 -0.006676
6.84819 3.96331 0.01601 -0.002957 -0.000898 -0.014074
5.46132 1.56393 0.02808 0.000799 -0.001875 0.001067
4.07479 3.96359 0.01993 0.001599 -0.000022 -0.012687
12.39037 7.16261 2.31717 0.003818 -0.002335 -0.002945
11.00855 4.75992 2.31362 0.004086 0.001100 -0.026162
9.62218 7.16583 2.31112 -0.000133 0.002194 -0.015419
13.77729 4.76198 2.30978 0.009707 0.002505 0.002700
11.00689 9.56194 2.32144 0.000376 0.002786 -0.001078
4.08537 2.36633 2.33052 0.002861 0.009490 -0.004277
8.23876 9.56987 2.31103 -0.001019 0.006401 -0.010598
12.40019 2.36195 2.32280 0.003457 0.009562 -0.000116
8.23621 4.76040 2.30459 -0.002173 0.005637 -0.023539
6.84642 7.16434 2.30263 0.005961 0.002048 -0.010519
5.46282 4.76010 2.30465 0.001974 0.009174 -0.003477
15.16104 7.16153 2.30930 0.003128 0.000183 -0.006803
9.62182 2.35797 2.31665 -0.000441 0.006041 -0.011226
13.77498 9.56270 2.32345 0.005874 0.001436 -0.008889
6.84817 2.36188 2.32191 0.004022 0.005495 -0.010916
16.54989 9.56236 2.32553 0.003682 0.003143 -0.012219
5.46937 3.16193 4.58726 0.007908 0.012625 0.001197
4.07258 5.55801 4.55242 0.012099 0.008117 0.006407
2.69508 3.15847 4.58473 0.025978 0.014114 0.018374
12.38911 5.55430 4.57052 0.006096 0.007958 -0.012893
6.84654 0.75859 4.58673 0.006975 0.010388 -0.008780
11.00559 7.96125 4.58034 0.004820 0.012679 -0.018684
4.07816 0.76389 4.58488 0.003296 0.004708 -0.009010
13.77814 7.96649 4.57324 0.003615 -0.001706 -0.006103
9.62947 5.55841 4.55709 -0.002114 0.010622 -0.028217
8.24447 3.15346 4.56090 -0.024963 0.019894 -0.005901
6.85447 5.56476 4.54086 0.008820 -0.012229 -0.001469
11.01702 3.14596 4.56995 -0.003267 0.018657 -0.021239
8.23354 7.98303 4.55143 0.004844 -0.003438 -0.016256
1.30804 0.76329 4.58581 0.004354 0.005005 -0.018855
5.46291 7.96761 4.56874 0.002941 0.003255 -0.029013
9.62307 0.75810 4.58574 -0.003148 0.011770 -0.017783
6.84683 3.95396 6.82960 0.023448 0.048022 0.086248
5.45666 1.54669 6.89149 0.017213 0.023034 -0.007999
4.05292 3.96352 6.86700 0.048977 0.038083 0.040487
8.23608 1.55115 6.87888 0.009078 0.023409 -0.009986
5.46483 6.37690 6.81447 0.018249 0.025091 -0.033489
15.15989 8.76185 6.88745 0.010616 0.005380 -0.016883
13.76289 6.36908 6.84543 0.011901 0.009993 0.009016
12.39020 8.76023 6.88756 0.005565 0.013999 -0.013861
2.68626 1.55417 6.89214 0.010664 0.008672 -0.014973
12.38759 3.95672 6.88084 0.003662 0.013478 -0.024666
11.00622 1.55357 6.89186 0.001183 0.015329 -0.029508
9.64712 3.95529 6.83793 -0.002699 0.011892 -0.058038
9.62340 8.76830 6.88180 -0.005169 -0.006845 -0.029336
8.26035 6.39474 6.80480 -0.009292 -0.017237 0.028445
6.85185 8.76780 6.88032 0.005885 -0.007072 -0.032362
11.01029 6.36280 6.87983 -0.003040 0.004846 -0.038723
8.22410 3.85094 9.29169 0.603171 -0.060198 -0.265386
8.09717 5.37981 8.80629 -0.281804 -0.785371 0.324083
5.57133 4.80621 9.48140 -0.341830 0.291289 -0.089719
4.66919 6.08893 9.43753 -0.029266 -0.475771 -0.043728
7.61518 4.60274 9.25037 -1.027128 1.109253 -1.607907
4.63370 5.10529 9.35736 0.349811 0.110590 0.229870
8.78433 3.72163 11.06656 -1.802687 0.354079 2.019698
6.53028 4.99750 11.59747 0.786340 -0.143889 0.106629
7.48001 3.91034 11.80351 1.478995 -0.759497 -0.069969
-----------------------------------------------------------------------------------
total drift: -0.000882 0.002056 -0.008166
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.3902773382 eV
energy without entropy= -454.3895593009 energy(sigma->0) = -454.39003799
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.791
2 0.375 0.213 7.203 7.791
3 0.375 0.214 7.202 7.791
4 0.375 0.214 7.203 7.792
5 0.376 0.214 7.202 7.791
6 0.376 0.214 7.203 7.793
7 0.375 0.214 7.202 7.792
8 0.376 0.214 7.202 7.792
9 0.375 0.214 7.202 7.791
10 0.375 0.214 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.374 0.213 7.203 7.791
13 0.375 0.214 7.202 7.791
14 0.375 0.213 7.203 7.791
15 0.375 0.215 7.201 7.791
16 0.375 0.214 7.202 7.791
17 0.365 0.273 7.198 7.835
18 0.366 0.274 7.197 7.837
19 0.365 0.273 7.197 7.836
20 0.366 0.274 7.198 7.837
21 0.365 0.272 7.198 7.835
22 0.366 0.273 7.197 7.836
23 0.365 0.273 7.198 7.836
24 0.366 0.274 7.195 7.835
25 0.366 0.274 7.197 7.837
26 0.365 0.274 7.198 7.837
27 0.366 0.274 7.198 7.838
28 0.365 0.273 7.198 7.836
29 0.365 0.274 7.197 7.836
30 0.365 0.273 7.197 7.835
31 0.365 0.273 7.198 7.837
32 0.366 0.273 7.196 7.834
33 0.366 0.276 7.190 7.832
34 0.366 0.274 7.200 7.839
35 0.366 0.275 7.193 7.834
36 0.365 0.273 7.198 7.836
37 0.365 0.272 7.199 7.835
38 0.364 0.271 7.199 7.834
39 0.365 0.273 7.198 7.836
40 0.365 0.272 7.198 7.836
41 0.367 0.274 7.198 7.839
42 0.366 0.274 7.198 7.839
43 0.367 0.275 7.199 7.841
44 0.366 0.275 7.198 7.839
45 0.366 0.273 7.202 7.842
46 0.366 0.274 7.198 7.837
47 0.366 0.274 7.196 7.836
48 0.365 0.273 7.199 7.837
49 0.362 0.220 7.207 7.788
50 0.374 0.212 7.208 7.794
51 0.363 0.212 7.207 7.781
52 0.375 0.214 7.206 7.796
53 0.372 0.217 7.216 7.804
54 0.375 0.214 7.204 7.793
55 0.377 0.216 7.207 7.800
56 0.376 0.215 7.202 7.793
57 0.375 0.214 7.203 7.793
58 0.376 0.215 7.203 7.794
59 0.375 0.215 7.202 7.792
60 0.377 0.217 7.214 7.809
61 0.377 0.217 7.200 7.794
62 0.384 0.225 7.219 7.828
63 0.375 0.215 7.203 7.793
64 0.376 0.216 7.203 7.794
65 1.181 0.680 0.376 2.238
66 1.126 0.623 0.323 2.073
67 1.150 0.630 0.339 2.119
68 1.163 0.612 0.340 2.116
69 0.148 0.641 0.000 0.789
70 0.148 0.636 0.000 0.784
71 0.156 0.616 0.000 0.773
72 0.156 0.619 0.000 0.776
73 0.526 0.684 0.100 1.311
--------------------------------------------------
tot 29.45 21.37 462.34 513.16
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): 8398.075
User time (sec): 6647.569
System time (sec): 1750.506
Elapsed time (sec): 8417.256
Maximum memory used (kb): 220964.
Average memory used (kb): N/A
Minor page faults: 786550
Major page faults: 5
Voluntary context switches: 4271