./iterations/neb1_max2_image01_iter8_OUTCAR.out output for 564: 4940072_SO2_t_3991047
Status:
running
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.26 23:37:33
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 2.78 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 2.78 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- 19 2.77 40 2.77 36 2.77 21 2.77 28 2.77 30 2.77 38 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 18 2.77 36 2.77 28 2.77 17 2.77 22 2.77 27 2.77
35 2.78 16 2.79 5 2.79 10 2.80
21 0.495 0.996 0.080- 19 2.77 30 2.77 23 2.77 38 2.77 17 2.77 37 2.77 31 2.77 22 2.77
39 2.77 15 2.80 11 2.80 2 2.81
22 0.245 0.246 0.080- 27 2.76 31 2.76 35 2.76 33 2.77 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 29 2.77 27 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 27 2.77 47 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 30 2.77 40 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 2.77 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 31 2.77 17 2.77 37 2.77 29 2.77 28 2.77 48 2.77
32 2.78 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 30 2.77 33 2.77 25 2.77 21 2.77 29 2.77
37 2.78 15 2.80 13 2.80 14 2.81
32 0.995 0.996 0.080- 47 2.75 48 2.77 29 2.77 26 2.77 46 2.77 28 2.77 30 2.78 23 2.78
24 2.78 6 2.80 4 2.80 9 2.80
33 0.329 0.329 0.158- 49 2.74 22 2.77 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- 44 2.76 22 2.76 39 2.77 34 2.77 46 2.77 24 2.77 36 2.77 51 2.77
33 2.77 20 2.78 58 2.80 57 2.81
36 0.828 0.578 0.157- 41 2.76 18 2.76 20 2.77 17 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 2.78
48 2.78 52 2.79 56 2.80 50 2.80
38 0.578 0.829 0.158- 41 2.77 21 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 62 2.76 36 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 45 2.78
42 2.78 53 2.79 62 2.79 49 2.80
44 0.830 0.328 0.157- 46 2.75 24 2.75 35 2.76 48 2.76 29 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 62 2.75 46 2.75 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 2.83
46 0.078 0.080 0.158- 44 2.75 45 2.75 35 2.77 39 2.77 47 2.77 24 2.77 48 2.77 32 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 0.829 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- 33 2.74 66 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 2.79
42 2.82
53 0.161 0.664 0.235- 47 2.75 68 2.75 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 2.83
62 0.412 0.666 0.234- 66 2.24 61 2.74 64 2.75 45 2.75 41 2.76 63 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 0.544 0.398 0.320- 69 1.00 66 1.66
66 0.450 0.562 0.303- 69 1.06 65 1.66 62 2.24 49 2.75
67 0.252 0.500 0.326- 70 0.99 68 1.57
68 0.104 0.634 0.325- 70 0.98 67 1.57 53 2.75
69 0.446 0.478 0.319- 65 1.00 66 1.06
70 0.152 0.531 0.322- 68 0.98 67 0.99
71 0.597 0.389 0.381-
72 0.327 0.523 0.400-
73 0.473 0.407 0.405-
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)
0.660947190 0.663155310 0.000637010
0.411154530 0.913085660 0.000446140
0.411146290 0.663180280 0.000569820
0.160887450 0.913225480 0.000692220
0.911013000 0.412971590 0.000707080
0.911347910 0.162796190 0.000977010
0.661253180 0.412936250 0.000688970
0.161266000 0.163158970 0.000817750
0.910907560 0.913085590 0.000812510
0.910683660 0.663188990 0.000498680
0.660994390 0.912937090 0.000666520
0.160848230 0.663167710 0.000390750
0.661230710 0.162626940 0.000839770
0.411305090 0.412780770 0.000552860
0.411153670 0.162890250 0.000969210
0.161133560 0.412809770 0.000701960
0.744578550 0.745998630 0.079755470
0.745073510 0.495754990 0.079644640
0.494746710 0.746320460 0.079552130
0.994678720 0.495963640 0.079504090
0.494863130 0.995879030 0.079899140
0.245286100 0.246450770 0.080236500
0.244769360 0.996715390 0.079543940
0.995484970 0.246002120 0.079953670
0.495008830 0.495778620 0.079329200
0.244440660 0.746172340 0.079241820
0.244874740 0.495753820 0.079320190
0.994528350 0.745886130 0.079474670
0.745073430 0.245586540 0.079738510
0.744471750 0.995963200 0.079974280
0.494693650 0.245997970 0.079927750
0.994770950 0.995959190 0.080035490
0.328688780 0.329354120 0.157941660
0.077878620 0.578880240 0.156692700
0.078608310 0.328957730 0.157819280
0.828236140 0.578479390 0.157334390
0.578025380 0.078998250 0.157887550
0.578095920 0.829156820 0.157672940
0.328067450 0.079577420 0.157826840
0.827883860 0.829741520 0.157413140
0.579113680 0.578918940 0.156870990
0.579489480 0.328392210 0.156977030
0.328450730 0.579653170 0.156271920
0.829957520 0.327608490 0.157302560
0.326899610 0.831483230 0.156661710
0.078237040 0.079541610 0.157859980
0.077792750 0.829917880 0.157238170
0.828505120 0.078972090 0.157851500
0.411606920 0.411729220 0.234960040
0.411616270 0.161065350 0.237220540
0.159046130 0.412830080 0.236371860
0.662118060 0.161500340 0.236754750
0.160765050 0.664271110 0.234521880
0.911081930 0.912585520 0.237070970
0.909693290 0.663377330 0.235619580
0.661380900 0.912383390 0.237082820
0.161355820 0.161904370 0.237252030
0.911298830 0.412101460 0.236864240
0.911852160 0.161804890 0.237236420
0.664335680 0.411950590 0.235321490
0.411396880 0.913282480 0.236896790
0.412039380 0.666274100 0.234131870
0.161411130 0.913241560 0.236836250
0.661771160 0.662714800 0.236836270
0.543665500 0.398293360 0.319985410
0.449549860 0.562437000 0.303032580
0.252384410 0.499885630 0.326196770
0.103975670 0.633660980 0.324626120
0.446407180 0.478030600 0.318962380
0.152337610 0.531416420 0.322242700
0.597360650 0.388574860 0.380946230
0.326593790 0.522686440 0.399607150
0.472573630 0.406504760 0.405482150
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)
0.66094719 0.66315531 0.00063701
0.41115453 0.91308566 0.00044614
0.41114629 0.66318028 0.00056982
0.16088745 0.91322548 0.00069222
0.91101300 0.41297159 0.00070708
0.91134791 0.16279619 0.00097701
0.66125318 0.41293625 0.00068897
0.16126600 0.16315897 0.00081775
0.91090756 0.91308559 0.00081251
0.91068366 0.66318899 0.00049868
0.66099439 0.91293709 0.00066652
0.16084823 0.66316771 0.00039075
0.66123071 0.16262694 0.00083977
0.41130509 0.41278077 0.00055286
0.41115367 0.16289025 0.00096921
0.16113356 0.41280977 0.00070196
0.74457855 0.74599863 0.07975547
0.74507351 0.49575499 0.07964464
0.49474671 0.74632046 0.07955213
0.99467872 0.49596364 0.07950409
0.49486313 0.99587903 0.07989914
0.24528610 0.24645077 0.08023650
0.24476936 0.99671539 0.07954394
0.99548497 0.24600212 0.07995367
0.49500883 0.49577862 0.07932920
0.24444066 0.74617234 0.07924182
0.24487474 0.49575382 0.07932019
0.99452835 0.74588613 0.07947467
0.74507343 0.24558654 0.07973851
0.74447175 0.99596320 0.07997428
0.49469365 0.24599797 0.07992775
0.99477095 0.99595919 0.08003549
0.32868878 0.32935412 0.15794166
0.07787862 0.57888024 0.15669270
0.07860831 0.32895773 0.15781928
0.82823614 0.57847939 0.15733439
0.57802538 0.07899825 0.15788755
0.57809592 0.82915682 0.15767294
0.32806745 0.07957742 0.15782684
0.82788386 0.82974152 0.15741314
0.57911368 0.57891894 0.15687099
0.57948948 0.32839221 0.15697703
0.32845073 0.57965317 0.15627192
0.82995752 0.32760849 0.15730256
0.32689961 0.83148323 0.15666171
0.07823704 0.07954161 0.15785998
0.07779275 0.82991788 0.15723817
0.82850512 0.07897209 0.15785150
0.41160692 0.41172922 0.23496004
0.41161627 0.16106535 0.23722054
0.15904613 0.41283008 0.23637186
0.66211806 0.16150034 0.23675475
0.16076505 0.66427111 0.23452188
0.91108193 0.91258552 0.23707097
0.90969329 0.66337733 0.23561958
0.66138090 0.91238339 0.23708282
0.16135582 0.16190437 0.23725203
0.91129883 0.41210146 0.23686424
0.91185216 0.16180489 0.23723642
0.66433568 0.41195059 0.23532149
0.41139688 0.91328248 0.23689679
0.41203938 0.66627410 0.23413187
0.16141113 0.91324156 0.23683625
0.66177116 0.66271480 0.23683627
0.54366550 0.39829336 0.31998541
0.44954986 0.56243700 0.30303258
0.25238441 0.49988563 0.32619677
0.10397567 0.63366098 0.32462612
0.44640718 0.47803060 0.31896238
0.15233761 0.53141642 0.32224270
0.59736065 0.38857486 0.38094623
0.32659379 0.52268644 0.39960715
0.47257363 0.40650476 0.40548215
position of ions in cartesian coordinates (Angst):
11.00402271 6.36730991 0.01850668
9.62007290 8.76702529 0.01296144
8.23464374 6.36754966 0.01655465
6.84616210 8.76836778 0.02011066
12.38959636 3.96516179 0.02054238
11.00647482 1.56309356 0.02838450
9.62033851 3.96482248 0.02001624
2.69240336 1.56657681 0.02375761
15.16078397 8.76702462 0.02360537
13.77301248 6.36763329 0.01448786
12.38919865 8.76559879 0.01936401
5.45954470 6.36742897 0.01135223
8.23251242 1.56146850 0.02439734
6.84832734 3.96332963 0.01606192
5.46139313 1.56399668 0.02815789
4.07486157 3.96360807 0.02039363
12.39047291 7.16273307 2.31708874
11.00874755 4.76000963 2.31386887
9.62239654 7.16582314 2.31118123
13.77725199 4.76201299 2.30978555
11.00710256 9.56196886 2.32126270
4.08564961 2.36630606 2.33106383
8.23897447 9.56999920 2.31094329
12.40054178 2.36199833 2.32284693
8.23643665 4.76023652 2.30470457
6.84645750 7.16440096 2.30216597
5.46308773 4.75999840 2.30444281
15.16101751 7.16165290 2.30893083
9.62195054 2.35800813 2.31659602
13.77495476 9.56277702 2.32344570
6.84829590 2.36195849 2.32209389
16.54997452 9.56273852 2.32522400
5.46989724 3.16230560 4.58858612
4.07242568 5.55813975 4.55230082
2.69508291 3.15849965 4.58503069
12.38934176 5.55429098 4.57094346
6.84643191 0.75850458 4.58701410
11.00567999 7.96117947 4.58077916
4.07838414 0.76406550 4.58525032
13.77829495 7.96679349 4.57323134
9.62978279 5.55851133 4.55748058
8.24516701 3.15306979 4.56056129
6.85477810 5.56556107 4.54007615
11.01773641 3.14554487 4.57001873
8.23358816 7.98351658 4.55140049
1.30834106 0.76372167 4.58621312
5.46308808 7.96848682 4.56814804
9.62333051 0.75825340 4.58596676
6.84584449 3.95323313 6.82615580
5.45640569 1.54647484 6.89182878
4.05183103 3.96380308 6.86717258
8.23610513 1.55065141 6.87829645
5.46473913 6.37802331 6.81342620
15.15994508 8.76222318 6.88748341
13.76307640 6.36944165 6.84531703
12.39041444 8.76028242 6.88782768
2.68644438 1.55453072 6.89274364
12.38794181 3.95680721 6.88147740
11.00657017 1.55357556 6.89229013
9.64904992 3.95535863 6.83665680
9.62385087 8.76891507 6.88242306
8.26169577 6.39725509 6.80209547
6.85205723 8.76852217 6.88066423
11.01071604 6.36308034 6.88066481
8.23548364 3.82422823 9.29634785
8.10195498 5.40025938 8.80382725
5.56925116 4.79967012 9.47680284
4.66543530 6.08411903 9.43117167
7.59920980 4.58982825 9.26662636
4.63483172 5.10241415 9.36192757
8.77692234 3.73091570 11.06740669
6.51839821 5.01859293 11.60955142
7.49281473 3.90307029 11.78023433
--------------------------------------------------------------------------------------------------------
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 4628 (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) : 0.4220063E+04 (-0.2538024E+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] -14395.117515
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 = 1353.65741757
Ewald energy TEWEN = 352722.73693348
-Hartree energ DENC = -403215.77852271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.25275016
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00055605
eigenvalues EBANDS = 2472.39127548
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4220.06296706 eV
energy without entropy = 4220.06241100 energy(sigma->0) = 4220.06278170
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10976
total energy-change (2. order) :-0.4323424E+04 (-0.3921347E+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] -14395.117515
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 = 1353.65741757
Ewald energy TEWEN = 352722.73693348
-Hartree energ DENC = -403215.77852271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.25275016
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00553072
eigenvalues EBANDS = -1851.02620273
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -103.36059793 eV
energy without entropy = -103.35506721 energy(sigma->0) = -103.35875436
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10224
total energy-change (2. order) :-0.3235209E+03 (-0.3019314E+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] -14395.117515
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 = 1353.65741757
Ewald energy TEWEN = 352722.73693348
-Hartree energ DENC = -403215.77852271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.25275016
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00941972
eigenvalues EBANDS = -2174.56203859
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.88148335 eV
energy without entropy = -426.89090307 energy(sigma->0) = -426.88462326
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10792
total energy-change (2. order) :-0.8604509E+01 (-0.8499327E+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] -14395.117515
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 = 1353.65741757
Ewald energy TEWEN = 352722.73693348
-Hartree energ DENC = -403215.77852271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.25275016
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01113515
eigenvalues EBANDS = -2183.16826303
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.48599236 eV
energy without entropy = -435.49712751 energy(sigma->0) = -435.48970408
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11096
total energy-change (2. order) :-0.2941407E+00 (-0.2933599E+00)
number of electron 674.0000009 magnetization 69.8697532
augmentation part 188.2752876 magnetization 53.6314740
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem
Tr[quadrupol] -14395.117515
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) = 0.98417E+01 rms(broyden)= 0.98413E+01
rms(prec ) = 0.99198E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741757
Ewald energy TEWEN = 352722.73693348
-Hartree energ DENC = -403215.77852271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.25275016
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01116189
eigenvalues EBANDS = -2183.46243049
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.78013308 eV
energy without entropy = -435.79129497 energy(sigma->0) = -435.78385371
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9686
total energy-change (2. order) : 0.4543279E+02 (-0.1112676E+02)
number of electron 674.0000009 magnetization 67.3339575
augmentation part 199.4509656 magnetization 50.8527569
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.910329 electrons x Angstroem
Tr[quadrupol] -14381.666514
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.024243 eV
added-field ion interaction 10.363108 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73792E+01 rms(broyden)= 0.73785E+01
rms(prec ) = 0.79820E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8652
0.8652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.99114621
Ewald energy TEWEN = 352722.73693348
-Hartree energ DENC = -402365.11736167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.59115677
PAW double counting = 51975.26478460 -50267.23217822
entropy T*S EENTRO = 0.00361402
eigenvalues EBANDS = -2913.53606748
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.34733899 eV
energy without entropy = -390.35095300 energy(sigma->0) = -390.34854366
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11365
total energy-change (2. order) :-0.4263560E+03 (-0.4397157E+02)
number of electron 674.0000008 magnetization 65.8927346
augmentation part 181.5815133 magnetization 45.6744807
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -6.669691 electrons x Angstroem
Tr[quadrupol] -14402.148195
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.301396 eV
added-field ion interaction -75.927222 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15133E+02 rms(broyden)= 0.15132E+02
rms(prec ) = 0.20483E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5740
1.0128 0.1352
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1276.42366359
Ewald energy TEWEN = 352722.73693348
-Hartree energ DENC = -403163.15055909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.39510297
PAW double counting = 55514.28043283 -53836.19645536
entropy T*S EENTRO = -0.00017459
eigenvalues EBANDS = -2417.14292858
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -816.70335144 eV
energy without entropy = -816.70317685 energy(sigma->0) = -816.70329324
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9945
total energy-change (2. order) : 0.3260049E+03 (-0.1049740E+02)
number of electron 674.0000009 magnetization 62.8677308
augmentation part 195.0480659 magnetization 51.2469240
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 1.425963 electrons x Angstroem
Tr[quadrupol] -14398.784165
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.059486 eV
added-field ion interaction 33.251118 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90222E+01 rms(broyden)= 0.90219E+01
rms(prec ) = 0.10141E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6081
1.3512 0.3147 0.1585
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1386.84391307
Ewald energy TEWEN = 352722.73693348
-Hartree energ DENC = -402990.19747117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.87868373
PAW double counting = 57354.53422670 -55700.09712602
entropy T*S EENTRO = 0.00616713
eigenvalues EBANDS = -2350.35439718
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -490.69843694 eV
energy without entropy = -490.70460407 energy(sigma->0) = -490.70049265
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10200
total energy-change (2. order) : 0.6518130E+02 (-0.6857535E+01)
number of electron 674.0000009 magnetization 59.8863851
augmentation part 199.7184162 magnetization 50.0287610
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.757173 electrons x Angstroem
Tr[quadrupol] -14376.967272
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016772 eV
added-field ion interaction -22.174264 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61942E+01 rms(broyden)= 0.61940E+01
rms(prec ) = 0.85194E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7156
1.7136 0.6854 0.3444 0.1192
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.46124508
Ewald energy TEWEN = 352722.73693348
-Hartree energ DENC = -402299.26288495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.68893417
PAW double counting = 60224.45588653 -58602.03181085
entropy T*S EENTRO = -0.01090515
eigenvalues EBANDS = -2893.50516361
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.51713199 eV
energy without entropy = -425.50622684 energy(sigma->0) = -425.51349694
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10269
total energy-change (2. order) : 0.5598123E+02 (-0.3611692E+01)
number of electron 674.0000009 magnetization 57.5112675
augmentation part 200.1153071 magnetization 41.8337388
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -1.532170 electrons x Angstroem
Tr[quadrupol] -14402.500398
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.068677 eV
added-field ion interaction -54.013311 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27309E+01 rms(broyden)= 0.27308E+01
rms(prec ) = 0.35926E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7305
1.8686 0.6667 0.6667 0.3294 0.1212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1299.57029383
Ewald energy TEWEN = 352722.73693348
-Hartree energ DENC = -402926.81123707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.46011069
PAW double counting = 60893.85704555 -59266.38637975
entropy T*S EENTRO = 0.01352354
eigenvalues EBANDS = -2187.92682871
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.53590514 eV
energy without entropy = -369.54942868 energy(sigma->0) = -369.54041298
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10387
total energy-change (2. order) :-0.1287482E+02 (-0.1534087E+01)
number of electron 674.0000010 magnetization 56.0669364
augmentation part 201.0632768 magnetization 40.0172041
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.392857 electrons x Angstroem
Tr[quadrupol] -14404.202147
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004515 eV
added-field ion interaction 13.849332 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38294E+01 rms(broyden)= 0.38288E+01
rms(prec ) = 0.51115E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7296
2.1816 0.7445 0.5143 0.5143 0.3015 0.1214
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.49709823
Ewald energy TEWEN = 352722.73693348
-Hartree energ DENC = -402890.19979340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.51466295
PAW double counting = 61581.78173017 -59959.98242921
entropy T*S EENTRO = -0.00205418
eigenvalues EBANDS = -2296.70750498
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.41072362 eV
energy without entropy = -382.40866945 energy(sigma->0) = -382.41003890
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9936
total energy-change (2. order) : 0.1013266E+02 (-0.4434013E+00)
number of electron 674.0000010 magnetization 54.9631433
augmentation part 201.0750652 magnetization 39.9603763
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.422796 electrons x Angstroem
Tr[quadrupol] -14399.003378
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005230 eV
added-field ion interaction 13.643303 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20748E+01 rms(broyden)= 0.20747E+01
rms(prec ) = 0.24816E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6801
2.0997 0.5600 0.5600 0.1214 0.5927 0.5377 0.2891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.29035461
Ewald energy TEWEN = 352722.73693348
-Hartree energ DENC = -402804.78835776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.94731543
PAW double counting = 62103.13310907 -60487.32423495
entropy T*S EENTRO = -0.01623704
eigenvalues EBANDS = -2365.20757913
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.27806298 eV
energy without entropy = -372.26182593 energy(sigma->0) = -372.27265063
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10099
total energy-change (2. order) : 0.1055102E+01 (-0.1334662E+00)
number of electron 674.0000010 magnetization 54.1028181
augmentation part 201.0185294 magnetization 38.6342308
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.461587 electrons x Angstroem
Tr[quadrupol] -14396.374099
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006233 eV
added-field ion interaction 12.140646 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14302E+01 rms(broyden)= 0.14302E+01
rms(prec ) = 0.16203E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6445
2.0868 0.6437 0.6437 0.1214 0.5191 0.3007 0.4204 0.4204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.78669451
Ewald energy TEWEN = 352722.73693348
-Hartree energ DENC = -402754.91514007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.40663608
PAW double counting = 61931.09057148 -60313.00844642
entropy T*S EENTRO = -0.00893285
eigenvalues EBANDS = -2414.26191099
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.22296147 eV
energy without entropy = -371.21402863 energy(sigma->0) = -371.21998386
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10181
total energy-change (2. order) :-0.2423545E+01 (-0.8763029E-01)
number of electron 674.0000010 magnetization 51.2360374
augmentation part 200.9520559 magnetization 35.4280288
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.461340 electrons x Angstroem
Tr[quadrupol] -14395.113864
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006226 eV
added-field ion interaction 14.887076 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12217E+01 rms(broyden)= 0.12217E+01
rms(prec ) = 0.13174E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6986
2.1169 0.9848 0.9848 0.6209 0.4791 0.4791 0.2996 0.1214 0.2005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.53313103
Ewald energy TEWEN = 352722.73693348
-Hartree energ DENC = -402729.20066487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.04104887
PAW double counting = 61898.60765601 -60279.81872303
entropy T*S EENTRO = -0.00977055
eigenvalues EBANDS = -2443.48675086
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.64650662 eV
energy without entropy = -373.63673606 energy(sigma->0) = -373.64324977
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11763
total energy-change (2. order) :-0.8864454E+01 (-0.2472788E+00)
number of electron 674.0000009 magnetization 48.5682499
augmentation part 200.9215839 magnetization 33.3329730
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.376357 electrons x Angstroem
Tr[quadrupol] -14391.994009
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004144 eV
added-field ion interaction 22.250898 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14413E+01 rms(broyden)= 0.14412E+01
rms(prec ) = 0.17406E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7216
2.1475 1.1238 1.1238 0.7552 0.5350 0.5350 0.1214 0.3889 0.2834 0.2022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.89903545
Ewald energy TEWEN = 352722.73693348
-Hartree energ DENC = -402672.81697312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.08041820
PAW double counting = 61994.41827922 -60375.81690367
entropy T*S EENTRO = -0.00912242
eigenvalues EBANDS = -2509.95326058
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.51096012 eV
energy without entropy = -382.50183771 energy(sigma->0) = -382.50791932
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11388
total energy-change (2. order) :-0.5899285E+01 (-0.2042056E+00)
number of electron 674.0000009 magnetization 47.0866990
augmentation part 200.5145401 magnetization 32.0253209
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.271798 electrons x Angstroem
Tr[quadrupol] -14392.671710
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002161 eV
added-field ion interaction 18.502001 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14625E+01 rms(broyden)= 0.14625E+01
rms(prec ) = 0.18731E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7065
2.0684 1.1162 1.1162 0.9928 0.5695 0.5695 0.1214 0.4192 0.3029 0.3029
0.1925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.15212157
Ewald energy TEWEN = 352722.73693348
-Hartree energ DENC = -402718.04507617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.67662675
PAW double counting = 62028.59787005 -60408.78199264
entropy T*S EENTRO = -0.00749494
eigenvalues EBANDS = -2464.68986679
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.41024538 eV
energy without entropy = -388.40275044 energy(sigma->0) = -388.40774706
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10652
total energy-change (2. order) :-0.5883423E+00 (-0.9829927E-01)
number of electron 674.0000009 magnetization 44.7547867
augmentation part 200.2067220 magnetization 29.7928397
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.270042 electrons x Angstroem
Tr[quadrupol] -14394.351693
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002133 eV
added-field ion interaction 9.519725 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87625E+00 rms(broyden)= 0.87623E+00
rms(prec ) = 0.10763E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7290
1.9425 1.9425 0.8923 0.8923 0.6193 0.6193 0.4956 0.4956 0.1214 0.2957
0.2409 0.1909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.16987308
Ewald energy TEWEN = 352722.73693348
-Hartree energ DENC = -402777.20547264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.96911980
PAW double counting = 61943.17294275 -60321.65927970
entropy T*S EENTRO = -0.00940858
eigenvalues EBANDS = -2398.12392923
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.99858773 eV
energy without entropy = -388.98917915 energy(sigma->0) = -388.99545153
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11067
total energy-change (2. order) :-0.3825970E+01 (-0.9783641E-01)
number of electron 674.0000009 magnetization 43.0066473
augmentation part 200.1731888 magnetization 28.9524287
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.218436 electrons x Angstroem
Tr[quadrupol] -14395.105984
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001396 eV
added-field ion interaction 10.307398 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74469E+00 rms(broyden)= 0.74467E+00
rms(prec ) = 0.86750E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7270
2.0847 2.0847 0.9704 0.6994 0.6994 0.7626 0.4996 0.4996 0.1214 0.3175
0.2826 0.2392 0.1899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.95828390
Ewald energy TEWEN = 352722.73693348
-Hartree energ DENC = -402788.75417152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.09314489
PAW double counting = 61848.85851180 -60226.81688243
entropy T*S EENTRO = -0.00631531
eigenvalues EBANDS = -2388.84469604
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.82455792 eV
energy without entropy = -392.81824261 energy(sigma->0) = -392.82245282
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10416
total energy-change (2. order) :-0.1976787E+01 (-0.3979148E-01)
number of electron 674.0000009 magnetization 40.9972280
augmentation part 200.2985311 magnetization 27.6385055
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.245834 electrons x Angstroem
Tr[quadrupol] -14394.596662
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001768 eV
added-field ion interaction 12.333682 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71851E+00 rms(broyden)= 0.71850E+00
rms(prec ) = 0.84739E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7347
2.1194 2.1194 0.8425 0.8425 0.8764 0.8764 0.5253 0.5253 0.1214 0.3580
0.3580 0.2953 0.2348 0.1903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.98419597
Ewald energy TEWEN = 352722.73693348
-Hartree energ DENC = -402769.39266430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.54605827
PAW double counting = 61808.50410570 -60186.80590778
entropy T*S EENTRO = -0.01224363
eigenvalues EBANDS = -2410.31245571
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.80134470 eV
energy without entropy = -394.78910106 energy(sigma->0) = -394.79726348
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10965
total energy-change (2. order) :-0.2012669E+01 (-0.4019835E-01)
number of electron 674.0000009 magnetization 38.2141491
augmentation part 200.3621521 magnetization 25.6450804
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.267618 electrons x Angstroem
Tr[quadrupol] -14394.555965
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002095 eV
added-field ion interaction 14.225084 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72706E+00 rms(broyden)= 0.72706E+00
rms(prec ) = 0.85130E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7599
2.2709 2.2709 1.1219 1.1219 0.7317 0.7317 0.5526 0.5526 0.4575 0.4575
0.1214 0.2979 0.2895 0.2308 0.1902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.87527049
Ewald energy TEWEN = 352722.73693348
-Hartree energ DENC = -402762.71448217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.03510263
PAW double counting = 61761.45762657 -60139.77239177
entropy T*S EENTRO = -0.01428921
eigenvalues EBANDS = -2419.36841709
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.81401376 eV
energy without entropy = -396.79972455 energy(sigma->0) = -396.80925069
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11732
total energy-change (2. order) :-0.2365554E+01 (-0.6569061E-01)
number of electron 674.0000009 magnetization 34.0001915
augmentation part 200.3694293 magnetization 22.5038009
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.274579 electrons x Angstroem
Tr[quadrupol] -14394.773294
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002206 eV
added-field ion interaction 12.956631 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67652E+00 rms(broyden)= 0.67652E+00
rms(prec ) = 0.76445E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8430
3.0464 2.4576 1.4175 1.4175 0.7166 0.7166 0.7468 0.5396 0.5396 0.5192
0.1214 0.3253 0.2918 0.2365 0.1900 0.2056
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.60670692
Ewald energy TEWEN = 352722.73693348
-Hartree energ DENC = -402767.69036411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.35664327
PAW double counting = 61679.02217553 -60056.89406826
entropy T*S EENTRO = -0.01583115
eigenvalues EBANDS = -2414.25239709
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.17956811 eV
energy without entropy = -399.16373696 energy(sigma->0) = -399.17429106
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12542
total energy-change (2. order) :-0.3691883E+01 (-0.1246606E+00)
number of electron 674.0000009 magnetization 29.3624931
augmentation part 200.2406961 magnetization 19.3883110
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.173201 electrons x Angstroem
Tr[quadrupol] -14395.884143
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000878 eV
added-field ion interaction 7.656129 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60013E+00 rms(broyden)= 0.60012E+00
rms(prec ) = 0.66979E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9188
4.5409 2.3342 1.5354 1.5354 0.7471 0.7471 0.7968 0.5354 0.5354 0.5503
0.1214 0.4028 0.2917 0.3164 0.2367 0.1903 0.2020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.30753270
Ewald energy TEWEN = 352722.73693348
-Hartree energ DENC = -402796.36585031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.72685960
PAW double counting = 61575.64101700 -59952.58398415
entropy T*S EENTRO = -0.01525344
eigenvalues EBANDS = -2382.26933921
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.87145102 eV
energy without entropy = -402.85619758 energy(sigma->0) = -402.86636654
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12762
total energy-change (2. order) :-0.3699450E+01 (-0.1261128E+00)
number of electron 674.0000009 magnetization 25.5076627
augmentation part 200.0859974 magnetization 17.2623120
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.033997 electrons x Angstroem
Tr[quadrupol] -14397.575278
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000034 eV
added-field ion interaction 1.502772 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53197E+00 rms(broyden)= 0.53196E+00
rms(prec ) = 0.57659E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9619
5.6347 2.3709 1.6111 1.6111 0.7712 0.7712 0.7719 0.5382 0.5382 0.6035
0.1214 0.4281 0.3332 0.2927 0.2927 0.2356 0.1903 0.1985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.15501947
Ewald energy TEWEN = 352722.73693348
-Hartree energ DENC = -402830.52694005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.90546072
PAW double counting = 61486.43512208 -59862.73269014
entropy T*S EENTRO = -0.01970612
eigenvalues EBANDS = -2343.47473401
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.57090127 eV
energy without entropy = -406.55119515 energy(sigma->0) = -406.56433256
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12140
total energy-change (2. order) :-0.2767912E+01 (-0.7434744E-01)
number of electron 674.0000009 magnetization 23.2382910
augmentation part 199.9894788 magnetization 16.6477668
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.119642 electrons x Angstroem
Tr[quadrupol] -14399.275618
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000419 eV
added-field ion interaction -5.288616 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48762E+00 rms(broyden)= 0.48761E+00
rms(prec ) = 0.50727E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9486
6.0145 2.4142 1.6353 1.6353 0.7804 0.7804 0.7466 0.5405 0.5405 0.5974
0.3721 0.3721 0.1214 0.3184 0.2941 0.2351 0.2351 0.1903 0.2004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.36324671
Ewald energy TEWEN = 352722.73693348
-Hartree energ DENC = -402859.87786514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.67862716
PAW double counting = 61416.46697639 -59792.36201763
entropy T*S EENTRO = -0.02518081
eigenvalues EBANDS = -2308.27016631
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.33881283 eV
energy without entropy = -409.31363202 energy(sigma->0) = -409.33041923
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11258
total energy-change (2. order) :-0.1411584E+01 (-0.2245007E-01)
number of electron 674.0000009 magnetization 22.3636176
augmentation part 199.9437559 magnetization 16.7991709
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.207006 electrons x Angstroem
Tr[quadrupol] -14400.382792
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001254 eV
added-field ion interaction -7.915156 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48553E+00 rms(broyden)= 0.48552E+00
rms(prec ) = 0.49448E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9038
6.0360 2.4177 1.6371 1.6371 0.7807 0.7807 0.7464 0.5406 0.5406 0.5955
0.1214 0.3633 0.3633 0.3184 0.2947 0.2349 0.2349 0.1903 0.2012 0.0421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.73587236
Ewald energy TEWEN = 352722.73693348
-Hartree energ DENC = -402875.88753168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.50002019
PAW double counting = 61371.52905719 -59747.18543429
entropy T*S EENTRO = -0.02762340
eigenvalues EBANDS = -2290.10232355
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.75039638 eV
energy without entropy = -410.72277298 energy(sigma->0) = -410.74118858
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10503
total energy-change (2. order) :-0.4883661E+00 (-0.3938016E-02)
number of electron 674.0000009 magnetization 22.9509262
augmentation part 199.9061584 magnetization 17.7337521
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.234834 electrons x Angstroem
Tr[quadrupol] -14400.782940
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001613 eV
added-field ion interaction -8.278564 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48605E+00 rms(broyden)= 0.48604E+00
rms(prec ) = 0.49437E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8844
6.0113 2.3971 1.6282 1.6282 0.7827 0.7827 0.7366 0.5415 0.5415 0.6077
0.3163 0.4035 0.4035 0.1214 0.3212 0.2946 0.2623 0.2364 0.1903 0.2007
0.1647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.37210402
Ewald energy TEWEN = 352722.73693348
-Hartree energ DENC = -402879.87449538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.07358253
PAW double counting = 61355.43287081 -59731.02330412
entropy T*S EENTRO = -0.03030259
eigenvalues EBANDS = -2285.87678459
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.23876253 eV
energy without entropy = -411.20845994 energy(sigma->0) = -411.22866166
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10212
total energy-change (2. order) : 0.1945457E+00 (-0.1500630E-02)
number of electron 674.0000009 magnetization 21.2614472
augmentation part 199.7658136 magnetization 15.4482675
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.232549 electrons x Angstroem
Tr[quadrupol] -14400.622814
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001582 eV
added-field ion interaction -9.585672 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54093E+00 rms(broyden)= 0.54077E+00
rms(prec ) = 0.56324E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8497
5.9825 2.3975 1.6256 1.6256 0.7830 0.7830 0.7379 0.5417 0.5417 0.6052
0.4094 0.4136 0.4136 0.1214 0.3221 0.2944 0.2652 0.2363 0.1903 0.2007
0.1668 0.0354
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.06502701
Ewald energy TEWEN = 352722.73693348
-Hartree energ DENC = -402881.89024811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.23788436
PAW double counting = 61365.65224286 -59741.29067799
entropy T*S EENTRO = -0.03560101
eigenvalues EBANDS = -2282.47041074
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.04421681 eV
energy without entropy = -411.00861580 energy(sigma->0) = -411.03234981
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11700
total energy-change (2. order) :-0.2174696E+00 (-0.6261007E-02)
number of electron 674.0000009 magnetization 21.6921403
augmentation part 199.1854535 magnetization 17.0399458
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.296770 electrons x Angstroem
Tr[quadrupol] -14401.510442
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002577 eV
added-field ion interaction -10.461964 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92419E+00 rms(broyden)= 0.92323E+00
rms(prec ) = 0.10561E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8492
6.2044 2.3351 1.5940 1.5940 0.8356 0.7906 0.7906 0.7240 0.5454 0.5454
0.5856 0.4484 0.4484 0.1214 0.3224 0.3003 0.2723 0.2366 0.1903 0.2012
0.1741 0.1359 0.1359
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.18774044
Ewald energy TEWEN = 352722.73693348
-Hartree energ DENC = -402895.05714656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.25126426
PAW double counting = 61349.11400530 -59724.67889402
entropy T*S EENTRO = -0.02602741
eigenvalues EBANDS = -2268.74019517
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.26168638 eV
energy without entropy = -411.23565897 energy(sigma->0) = -411.25301058
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11788
total energy-change (2. order) : 0.3194831E+00 (-0.7560980E-02)
number of electron 674.0000009 magnetization 22.2086247
augmentation part 199.1473484 magnetization 17.3048545
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.337900 electrons x Angstroem
Tr[quadrupol] -14402.011198
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003340 eV
added-field ion interaction -12.920102 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96174E+00 rms(broyden)= 0.96169E+00
rms(prec ) = 0.10903E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8474
6.1413 2.3396 1.5782 1.5782 1.3348 0.7933 0.7933 0.7397 0.5461 0.5461
0.5729 0.3872 0.3872 0.3532 0.3532 0.1214 0.3245 0.2958 0.2683 0.2366
0.1903 0.1998 0.1668 0.0909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.72883908
Ewald energy TEWEN = 352722.73693348
-Hartree energ DENC = -402914.38814886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.15036140
PAW double counting = 61355.01395379 -59730.53582419
entropy T*S EENTRO = -0.03108659
eigenvalues EBANDS = -2247.56786470
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.94220327 eV
energy without entropy = -410.91111669 energy(sigma->0) = -410.93184108
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10638
total energy-change (2. order) :-0.1315974E+00 (-0.1126856E-02)
number of electron 674.0000009 magnetization 23.5227085
augmentation part 199.1344898 magnetization 18.3419068
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.366465 electrons x Angstroem
Tr[quadrupol] -14402.162907
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003929 eV
added-field ion interaction -15.105688 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97125E+00 rms(broyden)= 0.97125E+00
rms(prec ) = 0.11018E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9158
6.2185 2.6442 2.3960 1.5804 1.5804 0.7759 0.7759 0.7422 0.7422 0.7520
0.5395 0.5395 0.5441 0.4335 0.4335 0.1214 0.3303 0.3303 0.2800 0.2446
0.2360 0.1903 0.1979 0.1601 0.1057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.54266480
Ewald energy TEWEN = 352722.73693348
-Hartree energ DENC = -402922.85538394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.27398068
PAW double counting = 61355.64985866 -59731.15656328
entropy T*S EENTRO = -0.03239896
eigenvalues EBANDS = -2237.18352546
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.07380071 eV
energy without entropy = -411.04140175 energy(sigma->0) = -411.06300106
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13197
total energy-change (2. order) :-0.7221070E+00 (-0.6526794E-02)
number of electron 674.0000009 magnetization 26.2630441
augmentation part 199.1106306 magnetization 20.2510652
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.470240 electrons x Angstroem
Tr[quadrupol] -14403.010437
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006469 eV
added-field ion interaction -19.383323 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99465E+00 rms(broyden)= 0.99465E+00
rms(prec ) = 0.11321E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0380
7.2850 4.8890 2.3889 1.5721 1.5721 0.9912 0.9912 0.7417 0.7417 0.7308
0.5416 0.5416 0.5290 0.5290 0.4861 0.3524 0.1214 0.3257 0.2804 0.2380
0.2414 0.2414 0.1903 0.1985 0.1618 0.1046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.26248955
Ewald energy TEWEN = 352722.73693348
-Hartree energ DENC = -402949.02860475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.37237444
PAW double counting = 61349.62654216 -59725.05150923
entropy T*S EENTRO = -0.03363094
eigenvalues EBANDS = -2207.63113572
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.79590771 eV
energy without entropy = -411.76227677 energy(sigma->0) = -411.78469740
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17355
total energy-change (2. order) :-0.3702164E+01 (-0.8741121E-01)
number of electron 674.0000009 magnetization 28.9467635
augmentation part 199.0656880 magnetization 21.0221139
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.929950 electrons x Angstroem
Tr[quadrupol] -14407.287367
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.025300 eV
added-field ion interaction -38.332577 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11248E+01 rms(broyden)= 0.11248E+01
rms(prec ) = 0.12789E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1061
7.8513 6.9053 2.2557 1.5243 1.5243 1.0196 1.0196 0.7542 0.7542 0.6894
0.6894 0.5408 0.5408 0.5933 0.4660 0.3867 0.1214 0.3167 0.3167 0.2825
0.2497 0.2370 0.1903 0.1983 0.1724 0.1607 0.1048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.29440490
Ewald energy TEWEN = 352722.73693348
-Hartree energ DENC = -403060.19354853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.09470874
PAW double counting = 61323.27504354 -59698.80004259
entropy T*S EENTRO = -0.01802413
eigenvalues EBANDS = -2080.83818030
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.49807159 eV
energy without entropy = -415.48004745 energy(sigma->0) = -415.49206354
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16860
total energy-change (2. order) :-0.2086411E+01 (-0.5349189E-01)
number of electron 674.0000009 magnetization 32.9623756
augmentation part 199.0117617 magnetization 23.6321522
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -1.228987 electrons x Angstroem
Tr[quadrupol] -14410.373143
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.044187 eV
added-field ion interaction -50.658900 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11761E+01 rms(broyden)= 0.11761E+01
rms(prec ) = 0.13410E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1343
8.5443 7.6361 2.2250 1.5593 1.5593 1.0088 1.0088 0.8103 0.8103 0.7190
0.7190 0.6277 0.5380 0.5380 0.4382 0.4382 0.1214 0.3182 0.2935 0.2889
0.2478 0.2478 0.2353 0.1902 0.1980 0.1718 0.1617 0.1048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1302.94919436
Ewald energy TEWEN = 352722.73693348
-Hartree energ DENC = -403140.71110348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.27013941
PAW double counting = 61355.18911759 -59731.30275584
entropy T*S EENTRO = -0.00352602
eigenvalues EBANDS = -1989.66311520
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.58448240 eV
energy without entropy = -417.58095638 energy(sigma->0) = -417.58330706
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15606
total energy-change (2. order) :-0.4061336E+00 (-0.4338826E-01)
number of electron 674.0000009 magnetization 33.2359667
augmentation part 198.5679542 magnetization 21.6112049
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -1.397810 electrons x Angstroem
Tr[quadrupol] -14411.923139
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.057160 eV
added-field ion interaction -57.617784 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18697E+01 rms(broyden)= 0.18694E+01
rms(prec ) = 0.20745E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1143
8.8775 7.7935 2.1693 1.5762 1.5762 0.9821 0.9821 0.8125 0.8125 0.7769
0.7769 0.5378 0.5378 0.5953 0.4440 0.4440 0.3154 0.3154 0.1214 0.2819
0.2429 0.2429 0.2352 0.1902 0.1979 0.1715 0.1618 0.0391 0.1048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1295.97733769
Ewald energy TEWEN = 352722.73693348
-Hartree energ DENC = -403189.51815846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.38111218
PAW double counting = 61397.70125614 -59774.10103344
entropy T*S EENTRO = -0.00028212
eigenvalues EBANDS = -1935.11841477
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.99061599 eV
energy without entropy = -417.99033387 energy(sigma->0) = -417.99052195
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11213
total energy-change (2. order) : 0.9310522E-01 (-0.1254824E-02)
number of electron 674.0000009 magnetization 32.4958968
augmentation part 198.5642459 magnetization 20.8089867
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -1.418743 electrons x Angstroem
Tr[quadrupol] -14411.875081
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.058885 eV
added-field ion interaction -58.480636 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18395E+01 rms(broyden)= 0.18395E+01
rms(prec ) = 0.20537E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0799
8.9094 7.7913 2.1701 1.5750 1.5750 0.9828 0.9828 0.8126 0.8126 0.7746
0.7746 0.5378 0.5378 0.5961 0.4440 0.4440 0.3152 0.3152 0.2817 0.2428
0.2428 0.2351 0.1214 0.0482 0.0482 0.1902 0.1979 0.1713 0.1618 0.1048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1295.11276027
Ewald energy TEWEN = 352722.73693348
-Hartree energ DENC = -403191.04578138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.58269312
PAW double counting = 61410.63759851 -59787.00668925
entropy T*S EENTRO = -0.00068223
eigenvalues EBANDS = -1932.86497661
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.89751077 eV
energy without entropy = -417.89682854 energy(sigma->0) = -417.89728336
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10847
total energy-change (2. order) : 0.1297284E-01 (-0.1288891E-02)
number of electron 674.0000009 magnetization 20.4078655
augmentation part 198.5771964 magnetization 8.8724807
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -1.409036 electrons x Angstroem
Tr[quadrupol] -14411.817929
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.058082 eV
added-field ion interaction -58.080503 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18364E+01 rms(broyden)= 0.18364E+01
rms(prec ) = 0.20490E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0480
9.3852 5.2059 2.0783 1.8314 1.8314 0.9707 0.9487 0.9487 0.8605 0.8605
0.7592 0.7592 0.7160 0.5356 0.5356 0.4458 0.4458 0.4041 0.4041 0.1214
0.3181 0.2980 0.2586 0.2524 0.2524 0.2362 0.1903 0.1982 0.1613 0.1682
0.1048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1295.51369637
Ewald energy TEWEN = 352722.73693348
-Hartree energ DENC = -403185.29464292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.37241318
PAW double counting = 61398.37548971 -59774.83686481
entropy T*S EENTRO = -0.00050365
eigenvalues EBANDS = -1938.70169261
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.88453794 eV
energy without entropy = -417.88403429 energy(sigma->0) = -417.88437005
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17786
total energy-change (2. order) : 0.8668800E+00 (-0.1924576E+00)
number of electron 674.0000009 magnetization 17.5238003
augmentation part 199.1215844 magnetization 11.6704653
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -1.122430 electrons x Angstroem
Tr[quadrupol] -14409.742398
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.036857 eV
added-field ion interaction -42.917719 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10584E+01 rms(broyden)= 0.10579E+01
rms(prec ) = 0.12128E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0690
10.9120 3.2325 1.9554 2.0714 2.0714 1.9796 1.0689 1.0689 0.9438 0.9438
0.7185 0.7185 0.6330 0.6330 0.5378 0.5378 0.4247 0.4247 0.4447 0.1214
0.3398 0.3006 0.3006 0.2588 0.2588 0.2488 0.2357 0.1903 0.1982 0.1613
0.1682 0.1048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1310.69770617
Ewald energy TEWEN = 352722.73693348
-Hartree energ DENC = -403067.72894275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.24824857
PAW double counting = 61272.99209273 -59649.58740173
entropy T*S EENTRO = -0.03366184
eigenvalues EBANDS = -2067.29326591
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.01765797 eV
energy without entropy = -416.98399613 energy(sigma->0) = -417.00643735
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16257
total energy-change (2. order) :-0.3512018E+00 (-0.1359622E-01)
number of electron 674.0000009 magnetization 16.4992282
augmentation part 199.1230601 magnetization 12.0195253
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -1.161977 electrons x Angstroem
Tr[quadrupol] -14408.609840
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.039500 eV
added-field ion interaction -79.098707 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10920E+01 rms(broyden)= 0.10920E+01
rms(prec ) = 0.12407E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0757
11.7159 2.5726 2.5726 2.1154 2.1154 1.9794 1.2051 1.2051 0.9074 0.9074
0.7201 0.7201 0.6550 0.6550 0.5390 0.5390 0.4301 0.4301 0.4254 0.3432
0.1214 0.2978 0.2978 0.2584 0.2584 0.2488 0.2351 0.1903 0.1981 0.2038
0.1613 0.1682 0.1048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1274.51407462
Ewald energy TEWEN = 352722.73693348
-Hartree energ DENC = -403058.43396716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.36208918
PAW double counting = 61219.31658408 -59596.30037890
entropy T*S EENTRO = -0.03053399
eigenvalues EBANDS = -2039.48429440
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.36885979 eV
energy without entropy = -417.33832579 energy(sigma->0) = -417.35868179
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13752
total energy-change (2. order) :-0.4900228E+00 (-0.3587742E-02)
number of electron 674.0000009 magnetization 15.3269478
augmentation part 199.1216483 magnetization 11.2746146
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -1.206829 electrons x Angstroem
Tr[quadrupol] -14408.495828
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.042608 eV
added-field ion interaction -96.554776 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11218E+01 rms(broyden)= 0.11218E+01
rms(prec ) = 0.12669E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0721
12.2291 2.5860 2.5860 2.0823 2.0728 2.0728 1.2903 1.2903 0.8820 0.8820
0.7226 0.7226 0.6559 0.6559 0.5400 0.5400 0.4462 0.4462 0.4067 0.2996
0.2996 0.3273 0.1214 0.2971 0.2619 0.2529 0.2529 0.2364 0.1903 0.1982
0.1612 0.1676 0.1696 0.1048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1257.05489811
Ewald energy TEWEN = 352722.73693348
-Hartree energ DENC = -403062.07580790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.92230429
PAW double counting = 61178.55926602 -59555.78251248
entropy T*S EENTRO = -0.02816791
eigenvalues EBANDS = -2018.19642952
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85888261 eV
energy without entropy = -417.83071470 energy(sigma->0) = -417.84949330
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12216
total energy-change (2. order) :-0.2347440E+00 (-0.1946429E-02)
number of electron 674.0000009 magnetization 12.7732827
augmentation part 199.1320424 magnetization 9.2695680
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -1.210171 electrons x Angstroem
Tr[quadrupol] -14408.168461
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.042844 eV
added-field ion interaction -104.043475 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11606E+01 rms(broyden)= 0.11606E+01
rms(prec ) = 0.13009E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0691
12.7029 2.5753 2.5753 2.1740 2.0148 2.0148 1.3763 1.3763 0.8522 0.8522
0.7319 0.7319 0.6526 0.6526 0.5414 0.5414 0.4756 0.4756 0.4071 0.3522
0.3522 0.3272 0.1214 0.2933 0.2784 0.2538 0.2538 0.2447 0.2350 0.1903
0.1982 0.1048 0.1682 0.1611 0.1597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1249.56596218
Ewald energy TEWEN = 352722.73693348
-Hartree energ DENC = -403057.01089656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.60568696
PAW double counting = 61137.70470701 -59515.05384366
entropy T*S EENTRO = -0.02377390
eigenvalues EBANDS = -2015.56903538
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -418.09362656 eV
energy without entropy = -418.06985266 energy(sigma->0) = -418.08570193
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13559
total energy-change (2. order) : 0.6791693E-02 (-0.5178574E-02)
number of electron 674.0000009 magnetization 10.7216327
augmentation part 199.1550018 magnetization 8.3475807
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -1.171652 electrons x Angstroem
Tr[quadrupol] -14407.552478
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.040160 eV
added-field ion interaction -104.227593 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12349E+01 rms(broyden)= 0.12349E+01
rms(prec ) = 0.13671E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0423
12.7497 2.5749 2.5749 2.1710 2.0143 2.0143 1.3799 1.3799 0.8506 0.8506
0.7299 0.7299 0.6535 0.6535 0.5416 0.5416 0.4718 0.4718 0.4087 0.3512
0.3512 0.3280 0.1214 0.2931 0.2797 0.2531 0.2531 0.2445 0.2349 0.1903
0.1982 0.0667 0.1681 0.1609 0.1602 0.1048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1249.38452817
Ewald energy TEWEN = 352722.73693348
-Hartree energ DENC = -403035.47059323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.20378034
PAW double counting = 61066.01680750 -59443.55791195
entropy T*S EENTRO = -0.01245702
eigenvalues EBANDS = -2036.33855547
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -418.08683487 eV
energy without entropy = -418.07437785 energy(sigma->0) = -418.08268253
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12555
total energy-change (2. order) : 0.2870836E+00 (-0.2963175E-02)
number of electron 674.0000009 magnetization 8.9215341
augmentation part 199.1683015 magnetization 7.3022755
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -1.109589 electrons x Angstroem
Tr[quadrupol] -14407.037844
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.036018 eV
added-field ion interaction -98.706605 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12671E+01 rms(broyden)= 0.12671E+01
rms(prec ) = 0.13941E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0335
12.8870 2.5797 2.5797 2.1550 2.0220 2.0220 1.3763 1.3763 0.8566 0.8566
0.7242 0.7242 0.6541 0.6541 0.5409 0.5409 0.4696 0.4696 0.3518 0.3518
0.4050 0.3270 0.3270 0.3264 0.1214 0.2943 0.2739 0.2548 0.2548 0.2453
0.2352 0.1903 0.1982 0.1048 0.1682 0.1612 0.1588
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1254.90965788
Ewald energy TEWEN = 352722.73693348
-Hartree energ DENC = -403014.19446942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.97960340
PAW double counting = 61028.68747536 -59406.32982857
entropy T*S EENTRO = -0.00450625
eigenvalues EBANDS = -2062.53525050
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.79975130 eV
energy without entropy = -417.79524505 energy(sigma->0) = -417.79824922
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12395
total energy-change (2. order) : 0.4389547E+00 (-0.2480344E-02)
number of electron 674.0000009 magnetization 7.9413649
augmentation part 199.1841440 magnetization 6.8636340
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -1.037917 electrons x Angstroem
Tr[quadrupol] -14406.690602
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.031515 eV
added-field ion interaction -89.234077 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12644E+01 rms(broyden)= 0.12644E+01
rms(prec ) = 0.13869E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0605
13.3849 2.6180 2.6180 2.0984 2.0984 2.0888 1.3452 1.3452 0.8025 0.8025
0.8843 0.8843 0.7408 0.7408 0.6497 0.6497 0.5391 0.5391 0.5262 0.5262
0.3943 0.3943 0.3971 0.1214 0.3243 0.2878 0.2878 0.2595 0.2595 0.2468
0.2350 0.2267 0.1903 0.1982 0.1048 0.1682 0.1612 0.1583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1264.38668943
Ewald energy TEWEN = 352722.73693348
-Hartree energ DENC = -402993.03218273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.83871067
PAW double counting = 61010.47434818 -59388.14911022
entropy T*S EENTRO = 0.00175152
eigenvalues EBANDS = -2092.56857020
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.36079656 eV
energy without entropy = -417.36254807 energy(sigma->0) = -417.36138039
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11996
total energy-change (2. order) : 0.4580277E+00 (-0.2011543E-02)
number of electron 674.0000009 magnetization 7.3089525
augmentation part 199.2039349 magnetization 6.5009300
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.973927 electrons x Angstroem
Tr[quadrupol] -14406.285910
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.027749 eV
added-field ion interaction -83.732622 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12238E+01 rms(broyden)= 0.12238E+01
rms(prec ) = 0.13442E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0882
14.2593 2.6815 2.6815 2.2052 2.2052 1.9950 1.3319 1.3319 1.1177 1.1177
0.8997 0.8997 0.7502 0.7502 0.6625 0.6625 0.5385 0.5385 0.5799 0.5250
0.4055 0.4055 0.4196 0.1214 0.3314 0.2972 0.2972 0.2620 0.2620 0.2464
0.2464 0.2362 0.1048 0.1903 0.1982 0.1955 0.1682 0.1612 0.1583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1269.89191020
Ewald energy TEWEN = 352722.73693348
-Hartree energ DENC = -402976.65535321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.78089805
PAW double counting = 61020.12226638 -59397.79681878
entropy T*S EENTRO = 0.00648149
eigenvalues EBANDS = -2113.93971984
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.90276890 eV
energy without entropy = -416.90925040 energy(sigma->0) = -416.90492940
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12539
total energy-change (2. order) : 0.4784425E+00 (-0.2912066E-02)
number of electron 674.0000009 magnetization 5.8763188
augmentation part 199.2270326 magnetization 5.2417226
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.909516 electrons x Angstroem
Tr[quadrupol] -14405.894138
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.024200 eV
added-field ion interaction -78.194942 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11576E+01 rms(broyden)= 0.11576E+01
rms(prec ) = 0.12774E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1543
16.4108 2.7835 2.7835 2.2939 2.2939 1.8878 1.4332 1.4332 1.3669 1.3669
0.9193 0.9193 0.7585 0.7585 0.6918 0.6918 0.6602 0.5379 0.5379 0.5910
0.4564 0.4083 0.4083 0.3572 0.1214 0.3147 0.2943 0.2943 0.2621 0.2621
0.2483 0.2357 0.2396 0.1982 0.1903 0.1048 0.1612 0.1583 0.1682 0.1692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1275.43313886
Ewald energy TEWEN = 352722.73693348
-Hartree energ DENC = -402960.69741274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.72915517
PAW double counting = 61048.02825364 -59425.70455924
entropy T*S EENTRO = 0.01078855
eigenvalues EBANDS = -2134.91125742
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.42432638 eV
energy without entropy = -416.43511494 energy(sigma->0) = -416.42792257
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14376
total energy-change (2. order) : 0.8227872E+00 (-0.7210863E-02)
number of electron 674.0000009 magnetization 3.1626662
augmentation part 199.2545104 magnetization 2.8123768
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.782624 electrons x Angstroem
Tr[quadrupol] -14405.090642
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017919 eV
added-field ion interaction -64.950403 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10526E+01 rms(broyden)= 0.10526E+01
rms(prec ) = 0.11726E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2019
18.4700 2.8367 2.8367 2.3330 2.3330 1.5457 1.5457 1.8327 1.3977 1.3977
0.9322 0.9322 0.7668 0.7668 0.7192 0.7192 0.5379 0.5379 0.6310 0.6310
0.4920 0.4920 0.4036 0.4036 0.3667 0.1214 0.3190 0.2901 0.2901 0.2606
0.2606 0.2511 0.2361 0.2361 0.1903 0.1982 0.1048 0.1612 0.1583 0.1682
0.1695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1288.68395978
Ewald energy TEWEN = 352722.73693348
-Hartree energ DENC = -402926.40534371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.60861871
PAW double counting = 61093.21444924 -59470.93167054
entropy T*S EENTRO = 0.02192000
eigenvalues EBANDS = -2181.48103949
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.60153922 eV
energy without entropy = -415.62345922 energy(sigma->0) = -415.60884588
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15621
total energy-change (2. order) : 0.9078371E+00 (-0.1110018E-01)
number of electron 674.0000009 magnetization 1.6462947
augmentation part 200.0632318 magnetization 1.1671408
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.557138 electrons x Angstroem
Tr[quadrupol] -14403.475466
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009081 eV
added-field ion interaction -44.574948 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66136E+00 rms(broyden)= 0.65917E+00
rms(prec ) = 0.66644E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1948
19.2628 2.7308 2.7308 2.4146 2.4146 1.8282 1.5558 1.5558 1.3658 1.3658
0.9368 0.9368 0.7729 0.7729 0.7267 0.7267 0.6433 0.6433 0.5380 0.5380
0.4844 0.4844 0.4030 0.4030 0.3752 0.1214 0.3195 0.2895 0.2895 0.2604
0.2604 0.2512 0.2357 0.2357 0.1903 0.1982 0.1048 0.1682 0.1717 0.1613
0.1580 0.1558
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1309.06825230
Ewald energy TEWEN = 352722.73693348
-Hartree energ DENC = -402865.32803590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.42185626
PAW double counting = 61129.81735234 -59507.62565080
entropy T*S EENTRO = 0.00458698
eigenvalues EBANDS = -2261.73963007
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.69370210 eV
energy without entropy = -414.69828909 energy(sigma->0) = -414.69523110
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13256
total energy-change (2. order) :-0.6362441E+00 (-0.2741531E-02)
number of electron 674.0000009 magnetization 1.8229112
augmentation part 200.0969695 magnetization 1.6588586
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.466380 electrons x Angstroem
Tr[quadrupol] -14402.744110
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006363 eV
added-field ion interaction -35.922166 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64968E+00 rms(broyden)= 0.64958E+00
rms(prec ) = 0.65553E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2021
19.6641 2.8090 2.8090 2.4846 2.4846 1.5673 1.5673 1.8080 1.3644 1.3644
0.9349 0.9349 0.7859 0.7859 0.6887 0.6887 0.5922 0.5922 0.5374 0.5374
0.5716 0.5716 0.5638 0.4072 0.4072 0.3766 0.3766 0.1214 0.3168 0.2911
0.2911 0.2601 0.2601 0.2509 0.2362 0.2362 0.1903 0.1982 0.1048 0.1612
0.1583 0.1682 0.1693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.72375251
Ewald energy TEWEN = 352722.73693348
-Hartree energ DENC = -402837.62728878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.79978957
PAW double counting = 61134.04008763 -59511.92524811
entropy T*S EENTRO = 0.00006203
eigenvalues EBANDS = -2298.02866779
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.32994616 eV
energy without entropy = -415.33000818 energy(sigma->0) = -415.32996683
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11041
total energy-change (2. order) : 0.3679260E-01 (-0.6827103E-03)
number of electron 674.0000009 magnetization 2.3968900
augmentation part 200.0976473 magnetization 2.1829436
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.455752 electrons x Angstroem
Tr[quadrupol] -14402.682109
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006077 eV
added-field ion interaction -33.743756 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59182E+00 rms(broyden)= 0.59182E+00
rms(prec ) = 0.59771E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2114
19.7036 3.0634 3.0634 2.5247 2.5247 1.5948 1.5948 1.7012 1.3636 1.3636
0.9719 0.9719 0.8241 0.8241 0.7717 0.7717 0.7479 0.7479 0.5380 0.5380
0.5819 0.5551 0.5551 0.5138 0.4033 0.4033 0.3582 0.1214 0.3264 0.3012
0.2921 0.2921 0.2598 0.2598 0.2496 0.2365 0.2365 0.1903 0.1982 0.1048
0.1612 0.1583 0.1682 0.1693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.90244858
Ewald energy TEWEN = 352722.73693348
-Hartree energ DENC = -402831.98289670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.85544243
PAW double counting = 61165.15667101 -59543.07399518
entropy T*S EENTRO = 0.00063267
eigenvalues EBANDS = -2305.83902316
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.29315356 eV
energy without entropy = -415.29378622 energy(sigma->0) = -415.29336444
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12803
total energy-change (2. order) :-0.1294687E+00 (-0.2862332E-02)
number of electron 674.0000009 magnetization 1.9377656
augmentation part 200.1092355 magnetization 1.5924976
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.412479 electrons x Angstroem
Tr[quadrupol] -14402.375279
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004977 eV
added-field ion interaction -29.309145 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44831E+00 rms(broyden)= 0.44830E+00
rms(prec ) = 0.45649E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2076
19.6530 2.4032 2.4032 1.9328 1.9328 2.4025 2.4025 1.5472 0.9978 0.9978
0.8045 0.8045 0.8445 0.8445 0.6664 0.6664 0.6534 0.5150 0.4550 0.4550
0.4571 0.3334 0.3334 0.1125 0.3216 0.3216 0.2986 0.2855 0.2148 0.2148
0.2548 0.2398 0.2398 0.2367 0.1989 0.1904 0.1586 0.1707 0.1707 0.1690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.33815907
Ewald energy TEWEN = 352722.73693348
-Hartree energ DENC = -402816.99408014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.75236032
PAW double counting = 61238.56462813 -59616.56396402
entropy T*S EENTRO = 0.00198452
eigenvalues EBANDS = -2325.20927687
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.42262221 eV
energy without entropy = -415.42460673 energy(sigma->0) = -415.42328372
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15086
total energy-change (2. order) :-0.6562786E-01 (-0.4333327E-02)
number of electron 674.0000009 magnetization 1.7127064
augmentation part 200.1500597 magnetization 1.4180346
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.278461 electrons x Angstroem
Tr[quadrupol] -14401.098837
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002268 eV
added-field ion interaction -18.124746 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45315E+00 rms(broyden)= 0.45314E+00
rms(prec ) = 0.45710E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2257
20.2744 2.5519 2.5519 2.3524 2.3524 1.9103 1.9103 1.8058 1.0363 1.0363
0.8581 0.8581 0.9105 0.9105 0.6600 0.6600 0.6574 0.6574 0.5047 0.5047
0.3657 0.3657 0.3896 0.3896 0.3425 0.1144 0.2985 0.2960 0.2525 0.2525
0.2783 0.2482 0.2367 0.2253 0.1753 0.1753 0.1989 0.1891 0.1585 0.1689
0.1705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.52526742
Ewald energy TEWEN = 352722.73693348
-Hartree energ DENC = -402768.82676082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.46028104
PAW double counting = 61250.88888966 -59629.37038255
entropy T*S EENTRO = 0.00085861
eigenvalues EBANDS = -2383.85397022
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.48825007 eV
energy without entropy = -415.48910868 energy(sigma->0) = -415.48853627
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12992
total energy-change (2. order) :-0.1266520E+00 (-0.1999549E-02)
number of electron 674.0000009 magnetization 1.4190725
augmentation part 200.1843650 magnetization 1.1686595
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.218131 electrons x Angstroem
Tr[quadrupol] -14400.382712
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001392 eV
added-field ion interaction -13.547111 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34252E+00 rms(broyden)= 0.34252E+00
rms(prec ) = 0.35025E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2446
21.3469 2.5912 2.5912 2.4951 2.4951 1.8224 1.8224 1.6454 1.0456 1.0456
1.0166 1.0166 0.9138 0.9138 0.7262 0.7262 0.6478 0.6478 0.5125 0.5125
0.3800 0.3800 0.4179 0.4179 0.1145 0.3488 0.3488 0.2692 0.2692 0.2991
0.2792 0.2771 0.1666 0.1666 0.2487 0.2315 0.2367 0.1987 0.1895 0.1585
0.1697 0.1688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.10377845
Ewald energy TEWEN = 352722.73693348
-Hartree energ DENC = -402742.48808331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.26894764
PAW double counting = 61292.63021110 -59671.17717900
entropy T*S EENTRO = 0.00057714
eigenvalues EBANDS = -2414.64072092
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.61490211 eV
energy without entropy = -415.61547926 energy(sigma->0) = -415.61509449
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13824
total energy-change (2. order) :-0.1503767E+00 (-0.3529538E-02)
number of electron 674.0000009 magnetization 1.3798105
augmentation part 200.2210552 magnetization 1.1871644
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.121307 electrons x Angstroem
Tr[quadrupol] -14399.107414
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000430 eV
added-field ion interaction -7.171896 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19896E+00 rms(broyden)= 0.19896E+00
rms(prec ) = 0.21013E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2570
22.2016 2.6359 2.6359 2.5700 2.5700 1.8013 1.8013 1.5151 1.1749 1.1749
1.0169 1.0169 0.9386 0.9386 0.7866 0.7866 0.5976 0.5976 0.6000 0.6000
0.3789 0.3789 0.4209 0.4209 0.1127 0.3774 0.3536 0.3536 0.2045 0.2045
0.2996 0.1588 0.1701 0.1701 0.1688 0.1897 0.1996 0.2791 0.2791 0.2490
0.2420 0.2420 0.2362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.47995480
Ewald energy TEWEN = 352722.73693348
-Hartree energ DENC = -402702.40676702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.07057879
PAW double counting = 61351.04824346 -59729.59348527
entropy T*S EENTRO = 0.00003962
eigenvalues EBANDS = -2461.05140997
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.76527880 eV
energy without entropy = -415.76531842 energy(sigma->0) = -415.76529201
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13489
total energy-change (2. order) :-0.1967206E+00 (-0.2817149E-02)
number of electron 674.0000009 magnetization 1.0153904
augmentation part 200.2358578 magnetization 0.8322165
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.032553 electrons x Angstroem
Tr[quadrupol] -14397.776255
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000031 eV
added-field ion interaction -1.827437 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11877E+00 rms(broyden)= 0.11877E+00
rms(prec ) = 0.13383E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2684
22.8117 2.6399 2.6399 2.7977 1.8149 1.8149 2.1578 2.1578 1.2346 1.2346
1.0106 1.0106 0.8585 0.8585 0.8329 0.8329 0.6454 0.6454 0.6067 0.5894
0.5374 0.4132 0.4132 0.4040 0.4040 0.4037 0.1131 0.3399 0.2069 0.2069
0.3171 0.2895 0.2895 0.1588 0.1701 0.1701 0.1688 0.1898 0.1996 0.2412
0.2412 0.2357 0.2511 0.2496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.82481391
Ewald energy TEWEN = 352722.73693348
-Hartree energ DENC = -402665.32820238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.86372266
PAW double counting = 61420.16541852 -59798.66134392
entropy T*S EENTRO = -0.00023843
eigenvalues EBANDS = -2503.51373660
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.96199944 eV
energy without entropy = -415.96176101 energy(sigma->0) = -415.96191997
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12109
total energy-change (2. order) :-0.1818936E+00 (-0.9149394E-03)
number of electron 674.0000009 magnetization 0.4344461
augmentation part 200.2445620 magnetization 0.3348364
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.026743 electrons x Angstroem
Tr[quadrupol] -14396.867403
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000021 eV
added-field ion interaction 1.501321 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14873E+00 rms(broyden)= 0.14873E+00
rms(prec ) = 0.16411E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9576
9.5547 2.0619 2.0619 2.5967 2.5967 1.8838 1.8838 1.3832 1.0153 1.0153
1.0982 1.0982 0.6687 0.6687 0.7093 0.7093 0.7069 0.5040 0.5040 0.5293
0.5293 0.3842 0.3842 0.1081 0.1523 0.1523 0.3189 0.2643 0.2643 0.1583
0.1683 0.1698 0.1975 0.2978 0.2891 0.2230 0.2455 0.2455 0.2402 0.2612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.15358167
Ewald energy TEWEN = 352722.73693348
-Hartree energ DENC = -402640.80658367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.66274228
PAW double counting = 61453.14888717 -59831.62783715
entropy T*S EENTRO = -0.00059376
eigenvalues EBANDS = -2531.36165642
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.14389308 eV
energy without entropy = -416.14329933 energy(sigma->0) = -416.14369516
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11995
total energy-change (2. order) :-0.1254852E+00 (-0.9716736E-03)
number of electron 674.0000009 magnetization 0.3537744
augmentation part 200.2488459 magnetization 0.3898659
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.043879 electrons x Angstroem
Tr[quadrupol] -14396.294794
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000056 eV
added-field ion interaction 2.463289 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15675E+00 rms(broyden)= 0.15675E+00
rms(prec ) = 0.17585E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9591
9.5630 2.6988 2.6988 2.0704 2.0704 1.8637 1.8637 1.6433 1.4346 1.0208
1.0208 0.9276 0.7672 0.7672 0.6535 0.6535 0.6415 0.6415 0.5334 0.5334
0.4199 0.4199 0.1204 0.1204 0.3523 0.2796 0.2796 0.3165 0.3165 0.1513
0.1585 0.1687 0.1695 0.1984 0.2871 0.2871 0.2225 0.2481 0.2481 0.2401
0.2519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.11551452
Ewald energy TEWEN = 352722.73693348
-Hartree energ DENC = -402629.08807593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.46273318
PAW double counting = 61453.41359154 -59831.84077593
entropy T*S EENTRO = -0.00051285
eigenvalues EBANDS = -2544.01941960
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.26937829 eV
energy without entropy = -416.26886544 energy(sigma->0) = -416.26920734
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11136
total energy-change (2. order) : 0.1651343E-03 (-0.4336047E-03)
number of electron 674.0000009 magnetization 0.2076208
augmentation part 200.2359422 magnetization 0.2484560
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.018555 electrons x Angstroem
Tr[quadrupol] -14396.218439
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000010 eV
added-field ion interaction 1.041620 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13110E+00 rms(broyden)= 0.13110E+00
rms(prec ) = 0.14347E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9611
9.6563 2.0739 2.0739 2.7078 2.7078 1.8243 1.8243 2.0773 1.4876 1.0132
1.0132 0.9153 0.7779 0.7779 0.6582 0.6582 0.6413 0.6413 0.5547 0.5547
0.4680 0.4680 0.3752 0.3752 0.1213 0.1419 0.1419 0.3203 0.2836 0.2836
0.1587 0.1698 0.1676 0.3047 0.1981 0.2908 0.2778 0.2275 0.2275 0.2528
0.2330 0.2407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.69389096
Ewald energy TEWEN = 352722.73693348
-Hartree energ DENC = -402631.02027205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.41695157
PAW double counting = 61448.40662138 -59826.84961856
entropy T*S EENTRO = -0.00063653
eigenvalues EBANDS = -2540.60371672
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.26921316 eV
energy without entropy = -416.26857663 energy(sigma->0) = -416.26900098
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11397
total energy-change (2. order) :-0.3258015E-01 (-0.4714083E-03)
number of electron 674.0000009 magnetization -0.1245035
augmentation part 200.2267961 magnetization -0.0598130
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.008767 electrons x Angstroem
Tr[quadrupol] -14396.256304
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.492138 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10462E+00 rms(broyden)= 0.10462E+00
rms(prec ) = 0.11654E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9708
9.9262 2.8041 2.8041 2.0580 2.0580 1.9825 1.9825 1.9014 1.5638 1.0752
1.0752 0.9277 0.7776 0.7776 0.6587 0.6587 0.6432 0.6432 0.5564 0.5564
0.5445 0.5445 0.4520 0.3860 0.3860 0.1208 0.1419 0.1419 0.3214 0.2662
0.2662 0.1587 0.1678 0.1698 0.3020 0.2886 0.1979 0.2732 0.2314 0.2314
0.2281 0.2510 0.2407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.16014081
Ewald energy TEWEN = 352722.73693348
-Hartree energ DENC = -402634.85863721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.34676453
PAW double counting = 61440.66394965 -59819.15367145
entropy T*S EENTRO = -0.00053395
eigenvalues EBANDS = -2535.14737246
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.30179331 eV
energy without entropy = -416.30125936 energy(sigma->0) = -416.30161533
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11597
total energy-change (2. order) :-0.2341040E-01 (-0.3816107E-03)
number of electron 674.0000009 magnetization -0.3673784
augmentation part 200.2214535 magnetization -0.2387964
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.026799 electrons x Angstroem
Tr[quadrupol] -14396.208412
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000021 eV
added-field ion interaction -1.504452 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81741E-01 rms(broyden)= 0.81740E-01
rms(prec ) = 0.94001E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9863
10.5085 2.1373 2.1373 2.7769 2.7769 2.0776 2.0776 1.6556 1.6556 1.1594
1.1594 0.9710 0.9710 0.7592 0.7592 0.6568 0.6568 0.6794 0.6028 0.6028
0.5236 0.5236 0.4243 0.4243 0.3902 0.1190 0.1402 0.1402 0.3306 0.2852
0.2852 0.1587 0.1680 0.1698 0.1982 0.2269 0.2352 0.2352 0.3022 0.2877
0.2877 0.2726 0.2388 0.2501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.14780839
Ewald energy TEWEN = 352722.73693348
-Hartree energ DENC = -402636.08040746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.28836296
PAW double counting = 61427.67300919 -59806.18411471
entropy T*S EENTRO = -0.00031216
eigenvalues EBANDS = -2532.85711672
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.32520371 eV
energy without entropy = -416.32489156 energy(sigma->0) = -416.32509966
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12887
total energy-change (2. order) :-0.2583920E-01 (-0.9070420E-03)
number of electron 674.0000009 magnetization -0.1609282
augmentation part 200.2063990 magnetization -0.0022959
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.080078 electrons x Angstroem
Tr[quadrupol] -14396.394916
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000188 eV
added-field ion interaction -4.734364 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62903E-01 rms(broyden)= 0.62899E-01
rms(prec ) = 0.71585E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9572
8.8028 2.6389 2.6389 2.2833 1.7330 1.7330 1.8960 1.8960 0.9979 0.9979
1.1432 1.1432 1.1239 0.7039 0.7039 0.5852 0.5852 0.6082 0.6082 0.5407
0.3997 0.3997 0.1301 0.1301 0.3611 0.2752 0.2752 0.1503 0.1588 0.1697
0.1682 0.3060 0.2180 0.2180 0.2929 0.2393 0.2393 0.2509 0.2689 0.2731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.91772978
Ewald energy TEWEN = 352722.73693348
-Hartree energ DENC = -402645.52544734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.21779261
PAW double counting = 61402.83098456 -59781.34388411
entropy T*S EENTRO = -0.00008108
eigenvalues EBANDS = -2520.13570414
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.35104292 eV
energy without entropy = -416.35096184 energy(sigma->0) = -416.35101589
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13136
total energy-change (2. order) :-0.2946067E-01 (-0.8324154E-03)
number of electron 674.0000009 magnetization 0.6154074
augmentation part 200.1930592 magnetization 0.7007420
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.143015 electrons x Angstroem
Tr[quadrupol] -14396.742220
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000598 eV
added-field ion interaction -8.881982 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56179E-01 rms(broyden)= 0.56174E-01
rms(prec ) = 0.62158E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9635
7.7599 3.3266 3.3266 1.8325 1.8325 2.2827 1.8410 1.8410 1.3581 1.3581
1.0143 1.0143 1.1056 0.7111 0.7111 0.5908 0.5908 0.5892 0.5892 0.5531
0.4404 0.3838 0.1307 0.1307 0.3507 0.3507 0.2768 0.2768 0.1441 0.1587
0.1682 0.1697 0.2165 0.2165 0.3021 0.2392 0.2392 0.2498 0.2907 0.2647
0.2747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.76970139
Ewald energy TEWEN = 352722.73693348
-Hartree energ DENC = -402658.16496574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.14279422
PAW double counting = 61393.69461851 -59772.19202156
entropy T*S EENTRO = -0.00022172
eigenvalues EBANDS = -2503.31797548
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.38050359 eV
energy without entropy = -416.38028187 energy(sigma->0) = -416.38042968
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14635
total energy-change (2. order) :-0.6189763E-01 (-0.2008461E-02)
number of electron 674.0000009 magnetization 0.4785134
augmentation part 200.1683351 magnetization 0.3572326
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.233324 electrons x Angstroem
Tr[quadrupol] -14396.988149
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001593 eV
added-field ion interaction -17.971401 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40395E-01 rms(broyden)= 0.40381E-01
rms(prec ) = 0.42711E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9795
7.7456 4.7645 2.1648 2.4144 2.4144 1.9325 1.9325 1.4851 1.4779 1.4779
1.1809 1.0032 1.0032 0.7243 0.7243 0.6087 0.6087 0.6164 0.5543 0.5543
0.5597 0.4221 0.3935 0.1335 0.1335 0.3582 0.1373 0.2765 0.2765 0.3129
0.1586 0.1681 0.1696 0.2033 0.2945 0.2340 0.2340 0.2375 0.2501 0.2685
0.2685 0.2609
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.67928831
Ewald energy TEWEN = 352722.73693348
-Hartree energ DENC = -402675.79550157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.03012320
PAW double counting = 61394.04612027 -59772.49057147
entropy T*S EENTRO = -0.00017001
eigenvalues EBANDS = -2476.59925674
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.44240121 eV
energy without entropy = -416.44223120 energy(sigma->0) = -416.44234454
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11242
total energy-change (2. order) :-0.5291331E-01 (-0.1604928E-03)
number of electron 674.0000009 magnetization 0.2622035
augmentation part 200.1706735 magnetization 0.1632537
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.235349 electrons x Angstroem
Tr[quadrupol] -14396.697827
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001620 eV
added-field ion interaction -21.638342 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29054E-01 rms(broyden)= 0.29054E-01
rms(prec ) = 0.32691E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0159
7.2465 7.2465 1.8042 1.8042 2.4242 1.8679 1.8679 1.8951 1.8951 1.5021
1.1844 0.9988 0.9988 0.7370 0.7370 0.6917 0.6917 0.6688 0.5922 0.5922
0.5366 0.5052 0.4217 0.3932 0.1246 0.1246 0.3566 0.2731 0.2731 0.1501
0.1586 0.1680 0.1696 0.3131 0.2949 0.2191 0.2308 0.2308 0.2385 0.2513
0.2565 0.2741 0.2741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.01231861
Ewald energy TEWEN = 352722.73693348
-Hartree energ DENC = -402673.15130985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.98242755
PAW double counting = 61402.21428092 -59780.65385561
entropy T*S EENTRO = -0.00017146
eigenvalues EBANDS = -2475.58657148
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.49531452 eV
energy without entropy = -416.49514306 energy(sigma->0) = -416.49525737
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11225
total energy-change (2. order) :-0.3945156E-01 (-0.1443950E-03)
number of electron 674.0000009 magnetization 0.0861992
augmentation part 200.1769071 magnetization 0.0358695
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.217061 electrons x Angstroem
Tr[quadrupol] -14396.697936
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001378 eV
added-field ion interaction -16.071110 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30184E-01 rms(broyden)= 0.30183E-01
rms(prec ) = 0.34276E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0489
7.9120 7.9120 2.5505 2.4613 1.8614 1.8614 1.2929 1.9745 1.9745 1.4644
0.9965 0.9965 1.1328 1.1328 0.7303 0.7303 0.6831 0.5968 0.5968 0.5887
0.5887 0.5974 0.3988 0.3988 0.1270 0.1270 0.3803 0.3558 0.1453 0.1586
0.1681 0.1698 0.2572 0.2572 0.3130 0.2942 0.2217 0.2275 0.2275 0.2777
0.2707 0.2383 0.2493 0.2511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.57979316
Ewald energy TEWEN = 352722.73693348
-Hartree energ DENC = -402667.91809605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.94635410
PAW double counting = 61409.61730025 -59788.05216360
entropy T*S EENTRO = -0.00028920
eigenvalues EBANDS = -2486.39523154
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.53476608 eV
energy without entropy = -416.53447689 energy(sigma->0) = -416.53466969
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11200
total energy-change (2. order) :-0.2629185E-01 (-0.9207850E-04)
number of electron 674.0000009 magnetization -0.0473113
augmentation part 200.1788107 magnetization -0.0580880
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.210020 electrons x Angstroem
Tr[quadrupol] -14396.679982
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001290 eV
added-field ion interaction -14.296566 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31200E-01 rms(broyden)= 0.31199E-01
rms(prec ) = 0.35433E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0001
8.0421 5.0739 1.6326 1.6326 1.8505 1.8505 2.1360 2.0326 2.0326 1.4340
0.8654 0.8654 0.8833 0.8833 0.6679 0.6679 0.6294 0.6294 0.6304 0.5205
0.3963 0.3963 0.1247 0.1247 0.2954 0.2954 0.3412 0.3412 0.1523 0.1586
0.1677 0.1690 0.2815 0.2815 0.2895 0.2680 0.2379 0.2379 0.2431 0.2431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.35442546
Ewald energy TEWEN = 352722.73693348
-Hartree energ DENC = -402666.35763832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.93199637
PAW double counting = 61410.93757324 -59789.37825584
entropy T*S EENTRO = -0.00044859
eigenvalues EBANDS = -2489.73627705
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.56105794 eV
energy without entropy = -416.56060935 energy(sigma->0) = -416.56090841
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10750
total energy-change (2. order) :-0.1722019E-01 (-0.4054296E-04)
number of electron 674.0000009 magnetization -0.1125925
augmentation part 200.1790264 magnetization -0.0990026
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.222091 electrons x Angstroem
Tr[quadrupol] -14396.799288
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001443 eV
added-field ion interaction -14.455675 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26040E-01 rms(broyden)= 0.26040E-01
rms(prec ) = 0.30480E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0232
9.2695 5.0603 1.6297 1.6297 1.8427 1.8427 2.0977 2.0977 1.9028 1.8069
0.8992 0.8992 0.9517 0.8283 0.6854 0.6854 0.6679 0.6679 0.5436 0.5436
0.4891 0.3919 0.1174 0.1275 0.2915 0.2915 0.1532 0.1594 0.1685 0.1685
0.3461 0.3415 0.2799 0.2799 0.2975 0.2341 0.2341 0.2746 0.2501 0.2652
0.2375
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.19516357
Ewald energy TEWEN = 352722.73693348
-Hartree energ DENC = -402669.08468695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.91398430
PAW double counting = 61405.65086059 -59784.09839379
entropy T*S EENTRO = -0.00041880
eigenvalues EBANDS = -2486.84235384
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.57827813 eV
energy without entropy = -416.57785933 energy(sigma->0) = -416.57813853
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11009
total energy-change (2. order) :-0.1443335E-01 (-0.3853574E-04)
number of electron 674.0000009 magnetization -0.0660070
augmentation part 200.1780010 magnetization -0.0399231
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.231501 electrons x Angstroem
Tr[quadrupol] -14396.845317
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001568 eV
added-field ion interaction -15.068162 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24379E-01 rms(broyden)= 0.24379E-01
rms(prec ) = 0.28599E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0207
9.4348 5.1287 1.6181 1.6181 1.8685 1.8685 2.0476 2.0476 1.9548 1.9548
0.9226 0.9226 1.0005 0.7440 0.7440 0.7935 0.6767 0.6767 0.5456 0.5456
0.5004 0.4093 0.1257 0.1257 0.2960 0.2960 0.3651 0.1482 0.3401 0.3401
0.1587 0.1679 0.1694 0.2788 0.2788 0.2896 0.2169 0.2723 0.2549 0.2470
0.2373 0.2373
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.58255165
Ewald energy TEWEN = 352722.73693348
-Hartree energ DENC = -402670.94738273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.89873714
PAW double counting = 61403.76433609 -59782.21314232
entropy T*S EENTRO = -0.00045611
eigenvalues EBANDS = -2484.36492199
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.59271148 eV
energy without entropy = -416.59225537 energy(sigma->0) = -416.59255944
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10186
total energy-change (2. order) :-0.5058944E-02 (-0.2016694E-04)
number of electron 674.0000009 magnetization -0.0944140
augmentation part 200.1763362 magnetization -0.0789286
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.240644 electrons x Angstroem
Tr[quadrupol] -14396.930799
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001694 eV
added-field ion interaction -15.663278 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22724E-01 rms(broyden)= 0.22724E-01
rms(prec ) = 0.26760E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0253
9.7862 4.8485 1.6285 1.6285 2.3469 2.3469 1.9012 1.9012 1.8259 1.8259
0.9690 0.9690 1.0215 0.8032 0.8032 0.7426 0.7043 0.7043 0.6207 0.6207
0.5266 0.4297 0.1105 0.3984 0.1512 0.1512 0.1585 0.1694 0.1694 0.2726
0.2726 0.1952 0.3349 0.3349 0.3053 0.3053 0.2991 0.2854 0.2672 0.2331
0.2331 0.2436 0.2436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.98730977
Ewald energy TEWEN = 352722.73693348
-Hartree energ DENC = -402673.62508046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.89521587
PAW double counting = 61403.36436179 -59781.81295265
entropy T*S EENTRO = -0.00046629
eigenvalues EBANDS = -2481.09372524
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.59777042 eV
energy without entropy = -416.59730413 energy(sigma->0) = -416.59761499
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10686
total energy-change (2. order) :-0.3699375E-02 (-0.2361310E-04)
number of electron 674.0000009 magnetization -0.0889268
augmentation part 200.1748886 magnetization -0.0675295
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.252555 electrons x Angstroem
Tr[quadrupol] -14397.001461
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001866 eV
added-field ion interaction -17.192047 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21728E-01 rms(broyden)= 0.21728E-01
rms(prec ) = 0.25531E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0340
10.1662 4.6600 2.7940 1.6307 1.6307 1.8881 1.8881 2.2149 1.9349 1.9349
1.2604 0.9327 0.9327 0.8625 0.8625 0.6654 0.6654 0.6870 0.6870 0.6409
0.6409 0.4586 0.3875 0.3875 0.1312 0.1429 0.1429 0.1585 0.1694 0.1694
0.1809 0.2819 0.2819 0.3311 0.3122 0.2956 0.2956 0.2313 0.2313 0.2418
0.2418 0.2621 0.2854 0.2965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.45836814
Ewald energy TEWEN = 352722.73693348
-Hartree energ DENC = -402676.76273774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.89409068
PAW double counting = 61401.16765521 -59779.61751397
entropy T*S EENTRO = -0.00047757
eigenvalues EBANDS = -2476.42842134
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.60146980 eV
energy without entropy = -416.60099223 energy(sigma->0) = -416.60131061
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9770
total energy-change (2. order) :-0.1487659E-02 (-0.1245654E-04)
number of electron 674.0000009 magnetization 0.1547034
augmentation part 200.1739654 magnetization 0.1750214
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.262536 electrons x Angstroem
Tr[quadrupol] -14397.009351
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002016 eV
added-field ion interaction -19.438131 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20833E-01 rms(broyden)= 0.20833E-01
rms(prec ) = 0.24433E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9895
9.3179 5.2116 2.9682 1.5054 1.5054 2.0004 1.6390 1.6390 1.1977 0.8161
0.8161 0.8276 0.8276 0.7725 0.7725 0.5718 0.5718 0.5616 0.5616 0.4992
0.3718 0.3718 0.0727 0.3458 0.3458 0.1531 0.1531 0.1660 0.1743 0.1698
0.3234 0.2599 0.2599 0.2889 0.2889 0.2703 0.2381 0.2381 0.2456 0.2579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.21213426
Ewald energy TEWEN = 352722.73693348
-Hartree energ DENC = -402679.23335371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.89269009
PAW double counting = 61401.72335674 -59780.17234909
entropy T*S EENTRO = -0.00049773
eigenvalues EBANDS = -2471.71250481
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.60295745 eV
energy without entropy = -416.60245972 energy(sigma->0) = -416.60279154
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12912
total energy-change (2. order) : 0.1829173E-02 (-0.7215682E-04)
number of electron 674.0000009 magnetization 0.1360405
augmentation part 200.1681903 magnetization 0.1025788
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.279366 electrons x Angstroem
Tr[quadrupol] -14397.129104
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002283 eV
added-field ion interaction -20.684212 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20183E-01 rms(broyden)= 0.20182E-01
rms(prec ) = 0.22571E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0031
9.9583 5.3238 3.0472 1.6463 1.6463 1.9873 1.7834 1.7834 1.1613 0.8320
0.8320 0.8650 0.8062 0.7516 0.7516 0.4305 0.4305 0.0290 0.5512 0.5512
0.5509 0.5509 0.1523 0.1523 0.4271 0.4014 0.1582 0.1683 0.1700 0.1747
0.2300 0.2350 0.3032 0.2435 0.2577 0.2601 0.2722 0.2819 0.2819 0.3415
0.3471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.96578633
Ewald energy TEWEN = 352722.73693348
-Hartree energ DENC = -402683.81658140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.88777333
PAW double counting = 61404.23304895 -59782.67770700
entropy T*S EENTRO = -0.00053814
eigenvalues EBANDS = -2465.88047713
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.60112828 eV
energy without entropy = -416.60059014 energy(sigma->0) = -416.60094890
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7077
total energy-change (2. order) : 0.3010456E-03 (-0.2025040E-05)
number of electron 674.0000009 magnetization 0.1110100
augmentation part 200.1679440 magnetization 0.0813344
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.281788 electrons x Angstroem
Tr[quadrupol] -14397.149072
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002323 eV
added-field ion interaction -20.863533 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19039E-01 rms(broyden)= 0.19039E-01
rms(prec ) = 0.21442E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0297
10.5080 6.1517 3.2646 1.9815 1.8562 1.8562 1.6214 1.6214 1.1577 0.8838
0.8838 0.9060 0.8108 0.7371 0.7371 0.4255 0.4255 0.5786 0.5786 0.5370
0.5370 0.0072 0.4148 0.4148 0.3500 0.3500 0.2143 0.2143 0.1540 0.1540
0.1687 0.1701 0.1742 0.3026 0.2813 0.2813 0.2373 0.2373 0.2496 0.2567
0.2732 0.2801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.78642594
Ewald energy TEWEN = 352722.73693348
-Hartree energ DENC = -402684.45251631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.88765993
PAW double counting = 61403.50207908 -59781.94781145
entropy T*S EENTRO = -0.00055105
eigenvalues EBANDS = -2465.06368018
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.60082724 eV
energy without entropy = -416.60027619 energy(sigma->0) = -416.60064355
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6408
total energy-change (2. order) : 0.1241685E-03 (-0.8329515E-06)
number of electron 674.0000009 magnetization 0.0829118
augmentation part 200.1677933 magnetization 0.0588146
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.283217 electrons x Angstroem
Tr[quadrupol] -14397.161076
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002347 eV
added-field ion interaction -20.969326 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18049E-01 rms(broyden)= 0.18048E-01
rms(prec ) = 0.20513E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0269
10.7065 6.1491 2.8773 2.1284 1.9876 1.7952 1.4861 1.4861 1.1838 1.0193
1.0193 0.6025 0.6025 0.9148 0.8404 0.7365 0.7365 0.5655 0.5655 0.0534
0.5363 0.5363 0.4720 0.4720 0.1159 0.3548 0.3548 0.3347 0.3347 0.1580
0.1794 0.1682 0.1730 0.1695 0.3002 0.2521 0.2521 0.2372 0.2372 0.2497
0.2599 0.2739 0.2798
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.68060843
Ewald energy TEWEN = 352722.73693348
-Hartree energ DENC = -402684.81219343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.88750721
PAW double counting = 61402.75563286 -59781.20262640
entropy T*S EENTRO = -0.00056094
eigenvalues EBANDS = -2464.59663759
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.60070307 eV
energy without entropy = -416.60014213 energy(sigma->0) = -416.60051609
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6995
total energy-change (2. order) : 0.4831093E-03 (-0.2336009E-05)
number of electron 674.0000009 magnetization 0.0509621
augmentation part 200.1671195 magnetization 0.0326216
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.288686 electrons x Angstroem
Tr[quadrupol] -14397.165344
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002438 eV
added-field ion interaction -22.235547 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16497E-01 rms(broyden)= 0.16497E-01
rms(prec ) = 0.18969E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0259
10.6916 6.1401 2.9024 2.1284 1.9955 1.8168 1.4766 1.4766 1.3404 0.8060
0.8060 1.0338 1.0338 0.9205 0.8439 0.7274 0.7274 0.5750 0.5750 0.5492
0.5492 0.5162 0.0868 0.4510 0.1150 0.3343 0.3343 0.3527 0.3527 0.1568
0.1782 0.1668 0.1709 0.1694 0.3215 0.2163 0.3034 0.2374 0.2504 0.2504
0.2522 0.2572 0.2731 0.2790
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.41429591
Ewald energy TEWEN = 352722.73693348
-Hartree energ DENC = -402686.18106201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.88755771
PAW double counting = 61401.34966140 -59779.79680316
entropy T*S EENTRO = -0.00058329
eigenvalues EBANDS = -2461.96085331
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.60021996 eV
energy without entropy = -416.59963666 energy(sigma->0) = -416.60002553
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 75) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7337
total energy-change (2. order) : 0.4011115E-03 (-0.3147139E-05)
number of electron 674.0000009 magnetization -0.0186626
augmentation part 200.1663244 magnetization -0.0296540
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.295475 electrons x Angstroem
Tr[quadrupol] -14397.196192
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002554 eV
added-field ion interaction -23.640061 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14928E-01 rms(broyden)= 0.14928E-01
rms(prec ) = 0.17368E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9773
10.4897 3.4876 3.4876 1.8054 1.8054 1.4081 1.4081 1.3050 0.7749 0.7749
0.8752 0.8752 0.8830 0.6794 0.6794 0.7179 0.7179 0.6285 0.6285 0.5282
0.0794 0.4070 0.4070 0.3438 0.3438 0.3393 0.3393 0.1442 0.1553 0.1691
0.1753 0.1753 0.2001 0.3009 0.2831 0.2717 0.2717 0.2478 0.2382 0.2415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.00966588
Ewald energy TEWEN = 352722.73693348
-Hartree energ DENC = -402688.18223863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.88788922
PAW double counting = 61400.28743672 -59778.73280616
entropy T*S EENTRO = -0.00058320
eigenvalues EBANDS = -2458.55674947
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.59981885 eV
energy without entropy = -416.59923564 energy(sigma->0) = -416.59962445
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 76) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8785
total energy-change (2. order) : 0.4968068E-03 (-0.6225157E-05)
number of electron 674.0000009 magnetization -0.0175777
augmentation part 200.1658376 magnetization -0.0127472
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.300998 electrons x Angstroem
Tr[quadrupol] -14397.267628
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002650 eV
added-field ion interaction -24.081975 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13921E-01 rms(broyden)= 0.13921E-01
rms(prec ) = 0.16899E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9663
10.4924 3.4895 3.4895 1.8333 1.8333 1.4165 1.4165 1.2647 0.7760 0.7760
0.9015 0.9015 0.8804 0.6905 0.6905 0.7137 0.7137 0.6432 0.6432 0.5491
0.0802 0.4443 0.3617 0.3617 0.3841 0.3841 0.3345 0.1445 0.1552 0.1693
0.1761 0.1761 0.1925 0.3010 0.2895 0.2798 0.2711 0.2711 0.2477 0.2383
0.2423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.56765554
Ewald energy TEWEN = 352722.73693348
-Hartree energ DENC = -402690.02373892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.88786663
PAW double counting = 61399.65972968 -59778.10322042
entropy T*S EENTRO = -0.00058738
eigenvalues EBANDS = -2456.27459395
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.59932204 eV
energy without entropy = -416.59873466 energy(sigma->0) = -416.59912625
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 77) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6831
total energy-change (2. order) : 0.1294856E-03 (-0.1845727E-05)
number of electron 674.0000009 magnetization -0.0182895
augmentation part 200.1652072 magnetization -0.0139409
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.305808 electrons x Angstroem
Tr[quadrupol] -14397.258918
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002736 eV
added-field ion interaction -25.379175 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12959E-01 rms(broyden)= 0.12959E-01
rms(prec ) = 0.15471E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9559
10.4883 3.4179 3.4179 1.8029 1.8029 1.4632 1.4632 1.3096 0.7914 0.7914
0.9753 0.9753 0.8777 0.7821 0.7821 0.6903 0.6903 0.6520 0.5685 0.5685
0.4711 0.0875 0.3986 0.3986 0.3844 0.3844 0.3321 0.1521 0.1521 0.1692
0.1734 0.1734 0.1936 0.2160 0.2962 0.3028 0.2838 0.2715 0.2715 0.2492
0.2368 0.2408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.27037049
Ewald energy TEWEN = 352722.73693348
-Hartree energ DENC = -402691.11981138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.88770934
PAW double counting = 61398.89897660 -59777.34146434
entropy T*S EENTRO = -0.00057317
eigenvalues EBANDS = -2453.88196690
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.59919255 eV
energy without entropy = -416.59861939 energy(sigma->0) = -416.59900150
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 78) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7067
total energy-change (2. order) : 0.2519608E-03 (-0.2944125E-05)
number of electron 674.0000009 magnetization -0.0214917
augmentation part 200.1643392 magnetization -0.0175174
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.311871 electrons x Angstroem
Tr[quadrupol] -14397.260135
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002845 eV
added-field ion interaction -26.812832 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12204E-01 rms(broyden)= 0.12204E-01
rms(prec ) = 0.14390E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9559
10.4154 3.4584 3.4584 1.8866 1.8866 1.4893 1.3869 1.3869 1.2971 0.8484
0.8484 0.8751 0.8751 0.6784 0.6784 0.7302 0.7302 0.6597 0.6597 0.6513
0.5545 0.4472 0.0896 0.3953 0.3953 0.3394 0.3394 0.1532 0.1532 0.1730
0.1730 0.1691 0.1697 0.3277 0.1978 0.2987 0.2399 0.2431 0.2492 0.2849
0.2665 0.2665 0.2765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.83660415
Ewald energy TEWEN = 352722.73693348
-Hartree energ DENC = -402692.56934491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.88784856
PAW double counting = 61397.66421673 -59776.10775093
entropy T*S EENTRO = -0.00059076
eigenvalues EBANDS = -2450.99749023
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.59894059 eV
energy without entropy = -416.59834983 energy(sigma->0) = -416.59874367
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 79) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7858
total energy-change (2. order) : 0.2517961E-03 (-0.4655744E-05)
number of electron 674.0000009 magnetization -0.0017128
augmentation part 200.1631886 magnetization 0.0032325
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.320042 electrons x Angstroem
Tr[quadrupol] -14397.292375
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002996 eV
added-field ion interaction -28.470217 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11123E-01 rms(broyden)= 0.11122E-01
rms(prec ) = 0.13122E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9587
10.4749 3.5565 3.5565 1.9694 1.9694 1.5062 1.5062 0.8704 0.8704 1.3514
1.2884 0.7112 0.7112 0.8801 0.7464 0.7464 0.8090 0.6972 0.6972 0.6543
0.5859 0.4852 0.0857 0.3993 0.3993 0.3679 0.1907 0.1907 0.1622 0.1622
0.1691 0.1698 0.1794 0.3323 0.3323 0.2696 0.2696 0.3069 0.2415 0.2441
0.2488 0.2746 0.2746 0.2674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.17906804
Ewald energy TEWEN = 352722.73693348
-Hartree energ DENC = -402694.89376615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.88729288
PAW double counting = 61396.99069063 -59775.43427879
entropy T*S EENTRO = -0.00058786
eigenvalues EBANDS = -2447.01467433
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.59868880 eV
energy without entropy = -416.59810093 energy(sigma->0) = -416.59849284
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 80) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7519
total energy-change (2. order) : 0.1224623E-03 (-0.3751082E-05)
number of electron 674.0000009 magnetization -0.0140654
augmentation part 200.1620385 magnetization -0.0129787
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.326554 electrons x Angstroem
Tr[quadrupol] -14397.303451
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003120 eV
added-field ion interaction -30.023879 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99548E-02 rms(broyden)= 0.99546E-02
rms(prec ) = 0.11766E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8896
8.0912 2.7163 2.7163 1.8150 1.8150 1.7743 1.3985 1.3985 1.0285 0.8928
0.8928 0.7910 0.7910 0.7208 0.7208 0.6073 0.6073 0.6268 0.5530 0.5530
0.0912 0.1122 0.4196 0.4196 0.3724 0.1687 0.1687 0.1760 0.1760 0.1918
0.3240 0.2997 0.2997 0.3085 0.2745 0.2745 0.2411 0.2429 0.2525 0.2616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.62528324
Ewald energy TEWEN = 352722.73693348
-Hartree energ DENC = -402696.74296964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.88669659
PAW double counting = 61397.17174008 -59775.61527550
entropy T*S EENTRO = -0.00060240
eigenvalues EBANDS = -2443.61100550
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.59856634 eV
energy without entropy = -416.59796394 energy(sigma->0) = -416.59836554
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 81) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7381
total energy-change (2. order) : 0.3034829E-03 (-0.3331978E-05)
number of electron 674.0000009 magnetization -0.0174092
augmentation part 200.1611122 magnetization -0.0130932
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.331644 electrons x Angstroem
Tr[quadrupol] -14397.909353
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003218 eV
added-field ion interaction -19.607386 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90294E-02 rms(broyden)= 0.90292E-02
rms(prec ) = 0.10807E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9038
8.0710 3.2183 3.2183 1.6609 1.6609 1.7478 1.5333 1.3780 0.9632 0.9632
0.7808 0.7808 0.8431 0.8431 0.8455 0.5938 0.5938 0.6484 0.5847 0.5847
0.0815 0.4460 0.1222 0.4166 0.3849 0.3849 0.3318 0.3318 0.1682 0.1682
0.1753 0.1753 0.1971 0.3190 0.2897 0.2757 0.2757 0.2409 0.2449 0.2509
0.2621
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.04167767
Ewald energy TEWEN = 352722.73693348
-Hartree energ DENC = -402698.40183338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.88617430
PAW double counting = 61396.74869640 -59775.19309354
entropy T*S EENTRO = -0.00060608
eigenvalues EBANDS = -2452.36684501
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.59826285 eV
energy without entropy = -416.59765677 energy(sigma->0) = -416.59806082
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 82) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6172
total energy-change (2. order) : 0.6625940E-04 (-0.1106489E-05)
number of electron 674.0000009 magnetization -0.0101841
augmentation part 200.1605439 magnetization -0.0050963
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.335087 electrons x Angstroem
Tr[quadrupol] -14398.136425
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003285 eV
added-field ion interaction -15.811819 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86049E-02 rms(broyden)= 0.86048E-02
rms(prec ) = 0.10099E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9145
8.3557 3.3296 3.3296 1.7778 1.7778 1.7968 1.5809 1.3687 1.0150 1.0150
0.8610 0.8610 0.7732 0.7732 0.8102 0.5940 0.5940 0.6442 0.6442 0.6581
0.0594 0.5175 0.1046 0.4129 0.3915 0.3915 0.1676 0.1685 0.1742 0.1742
0.1925 0.3291 0.3291 0.3196 0.2396 0.2449 0.2505 0.2649 0.2649 0.2749
0.2862 0.2892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.83717760
Ewald energy TEWEN = 352722.73693348
-Hartree energ DENC = -402699.00669252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.88530347
PAW double counting = 61396.66808403 -59775.11225355
entropy T*S EENTRO = -0.00061415
eigenvalues EBANDS = -2455.55676826
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.59819659 eV
energy without entropy = -416.59758244 energy(sigma->0) = -416.59799188
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 83) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7093
total energy-change (2. order) : 0.5669811E-04 (-0.2253013E-05)
number of electron 674.0000009 magnetization -0.0084503
augmentation part 200.1595970 magnetization -0.0047419
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.340680 electrons x Angstroem
Tr[quadrupol] -14398.185670
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003395 eV
added-field ion interaction -16.075746 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79683E-02 rms(broyden)= 0.79681E-02
rms(prec ) = 0.93087E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9134
8.7273 3.3251 3.3251 1.7457 1.7457 1.7833 1.5526 1.4227 1.1136 0.9051
0.9051 0.8793 0.8506 0.8506 0.7852 0.6288 0.6288 0.6682 0.6682 0.6644
0.0302 0.5146 0.0996 0.4221 0.4221 0.3835 0.3345 0.3345 0.1675 0.1685
0.1752 0.1752 0.1928 0.2040 0.3218 0.2980 0.2980 0.2724 0.2724 0.2444
0.2529 0.2529 0.2642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.57314027
Ewald energy TEWEN = 352722.73693348
-Hartree energ DENC = -402700.19847795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.88463705
PAW double counting = 61396.60920542 -59775.05326836
entropy T*S EENTRO = -0.00062556
eigenvalues EBANDS = -2454.10031754
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.59813989 eV
energy without entropy = -416.59751433 energy(sigma->0) = -416.59793137
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 84) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5549
total energy-change (2. order) : 0.5581391E-04 (-0.6639116E-06)
number of electron 674.0000009 magnetization -0.0082658
augmentation part 200.1592077 magnetization -0.0048208
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.342849 electrons x Angstroem
Tr[quadrupol] -14398.158345
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003439 eV
added-field ion interaction -17.201046 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74830E-02 rms(broyden)= 0.74829E-02
rms(prec ) = 0.87411E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9136
8.9654 3.3140 3.3140 1.7392 1.7392 1.7908 1.4422 1.4422 1.2407 1.0091
1.0091 0.8767 0.8767 0.6372 0.6372 0.8336 0.7574 0.6318 0.6318 0.6493
0.0373 0.5553 0.5164 0.4406 0.3684 0.3490 0.3490 0.1929 0.1929 0.1765
0.1663 0.1678 0.1694 0.1937 0.3260 0.3061 0.3061 0.2842 0.2842 0.2734
0.2613 0.2499 0.2499 0.2454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.44779687
Ewald energy TEWEN = 352722.73693348
-Hartree energ DENC = -402700.78254843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.88450346
PAW double counting = 61396.52705967 -59774.97071216
entropy T*S EENTRO = -0.00062638
eigenvalues EBANDS = -2452.39112391
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.59808408 eV
energy without entropy = -416.59745770 energy(sigma->0) = -416.59787529
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 85) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6364
total energy-change (2. order) : 0.9236419E-04 (-0.1231719E-05)
number of electron 674.0000009 magnetization -0.0244315
augmentation part 200.1585416 magnetization -0.0209230
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.346170 electrons x Angstroem
Tr[quadrupol] -14398.089752
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003506 eV
added-field ion interaction -19.433302 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67633E-02 rms(broyden)= 0.67632E-02
rms(prec ) = 0.79398E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9152
8.0885 3.0194 3.0194 2.0358 2.0358 1.5394 1.5394 1.2731 0.5088 0.5088
0.9786 0.9786 0.8476 0.8476 0.8035 0.8035 0.0203 0.6736 0.6736 0.5746
0.5746 0.4029 0.3819 0.3819 0.1667 0.1692 0.1722 0.1790 0.1989 0.3624
0.2971 0.2971 0.3251 0.3251 0.2870 0.2870 0.2732 0.2595 0.2458 0.2516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.21547393
Ewald energy TEWEN = 352722.73693348
-Hartree energ DENC = -402701.67050001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.88401545
PAW double counting = 61396.42468204 -59774.86795400
entropy T*S EENTRO = -0.00062979
eigenvalues EBANDS = -2449.27064613
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.59799172 eV
energy without entropy = -416.59736193 energy(sigma->0) = -416.59778179
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 86) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7246
total energy-change (2. order) : 0.7727463E-04 (-0.3259364E-05)
number of electron 674.0000009 magnetization -0.0206327
augmentation part 200.1574990 magnetization -0.0138178
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.351664 electrons x Angstroem
Tr[quadrupol] -14397.979363
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003618 eV
added-field ion interaction -22.889461 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57160E-02 rms(broyden)= 0.57157E-02
rms(prec ) = 0.67039E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9221
8.5295 3.2615 2.9922 1.9367 1.9367 1.5487 1.4496 0.6729 0.6729 1.1283
1.0074 1.0074 0.8695 0.8409 0.8102 0.8102 0.6838 0.6838 0.6386 0.0212
0.5620 0.4923 0.3880 0.3880 0.3762 0.3579 0.3579 0.1680 0.1709 0.1709
0.1813 0.1989 0.3269 0.2986 0.2986 0.2797 0.2450 0.2678 0.2642 0.2517
0.2577
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.75920263
Ewald energy TEWEN = 352722.73693348
-Hartree energ DENC = -402702.87653682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.88193358
PAW double counting = 61396.19156937 -59774.63416313
entropy T*S EENTRO = -0.00063701
eigenvalues EBANDS = -2444.60684985
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.59791444 eV
energy without entropy = -416.59727743 energy(sigma->0) = -416.59770211
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 87) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6712
total energy-change (2. order) :-0.2009765E-06 (-0.1804975E-05)
number of electron 674.0000009 magnetization -0.0206327
augmentation part 200.1574990 magnetization -0.0138178
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.354775 electrons x Angstroem
Tr[quadrupol] -14397.853971
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003682 eV
added-field ion interaction -26.267462 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.38113695
Ewald energy TEWEN = 352722.73693348
-Hartree energ DENC = -402703.80109962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.88102424
PAW double counting = 61396.04272295 -59774.48425663
entropy T*S EENTRO = -0.00064282
eigenvalues EBANDS = -2440.30436651
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.59791464 eV
energy without entropy = -416.59727182 energy(sigma->0) = -416.59770037
--------------------------------------------------------------------------------------------------------
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 -73.7128 2 -73.7020 3 -73.7080 4 -73.7082 5 -73.7172
6 -73.7136 7 -73.7133 8 -73.7175 9 -73.7129 10 -73.7021
11 -73.7098 12 -73.6964 13 -73.7097 14 -73.6975 15 -73.7190
16 -73.7114 17 -74.2216 18 -74.2367 19 -74.2265 20 -74.2244
21 -74.2161 22 -74.2344 23 -74.2255 24 -74.2473 25 -74.2320
26 -74.2236 27 -74.2225 28 -74.2199 29 -74.2308 30 -74.2257
31 -74.2232 32 -74.2404 33 -74.2694 34 -74.2206 35 -74.2534
36 -74.2308 37 -74.2113 38 -74.2126 39 -74.2214 40 -74.2169
41 -74.2359 42 -74.2261 43 -74.2313 44 -74.2326 45 -74.2143
46 -74.2285 47 -74.2390 48 -74.2145 49 -73.8186 50 -73.6718
51 -73.7365 52 -73.6954 53 -73.7376 54 -73.6985 55 -73.7279
56 -73.7150 57 -73.6999 58 -73.7157 59 -73.7057 60 -73.7214
61 -73.7334 62 -73.7511 63 -73.7105 64 -73.7133 65 -39.9584
66 -39.1579 67 -39.3782 68 -39.6890 69 -76.4629 70 -75.9924
71 -77.1288 72 -77.0038 73 -95.1424
E-fermi : -0.0592 XC(G=0): -5.1401 alpha+bet : -5.4228
Fermi energy: -0.0592314780
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.3481 1.00000
2 -21.2531 1.00000
3 -20.6221 1.00000
4 -20.3958 1.00000
5 -11.0888 1.00000
6 -9.6621 1.00000
7 -8.9582 1.00000
8 -8.3726 1.00000
9 -8.2925 1.00000
10 -7.8260 1.00000
11 -7.8237 1.00000
12 -7.8224 1.00000
13 -7.8173 1.00000
14 -7.8151 1.00000
15 -7.8133 1.00000
16 -7.2157 1.00000
17 -7.1636 1.00000
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19 -6.9076 1.00000
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22 -6.8787 1.00000
23 -6.8710 1.00000
24 -6.7491 1.00000
25 -6.7475 1.00000
26 -6.7459 1.00000
27 -6.7389 1.00000
28 -6.7315 1.00000
29 -6.7282 1.00000
30 -6.7250 1.00000
31 -6.7228 1.00000
32 -6.7197 1.00000
33 -6.2890 1.00000
34 -6.2863 1.00000
35 -6.2845 1.00000
36 -6.0019 1.00000
37 -5.9941 1.00000
38 -5.9890 1.00000
39 -5.9870 1.00000
40 -5.9826 1.00000
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42 -5.9773 1.00000
43 -5.9738 1.00000
44 -5.9727 1.00000
45 -5.9708 1.00000
46 -5.9698 1.00000
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48 -5.9671 1.00000
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50 -5.9614 1.00000
51 -5.8917 1.00000
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53 -5.8765 1.00000
54 -5.8272 1.00000
55 -5.8197 1.00000
56 -5.8172 1.00000
57 -5.8148 1.00000
58 -5.8141 1.00000
59 -5.8105 1.00000
60 -5.6611 1.00000
61 -5.6272 1.00000
62 -5.6236 1.00000
63 -5.6215 1.00000
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65 -5.6152 1.00000
66 -5.5229 1.00000
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68 -5.4968 1.00000
69 -5.4928 1.00000
70 -5.4911 1.00000
71 -5.4880 1.00000
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73 -5.1511 1.00000
74 -5.1492 1.00000
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78 -5.1417 1.00000
79 -5.0650 1.00000
80 -5.0533 1.00000
81 -5.0453 1.00000
82 -5.0060 1.00000
83 -4.9943 1.00000
84 -4.9873 1.00000
85 -4.9807 1.00000
86 -4.9786 1.00000
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88 -4.9494 1.00000
89 -4.9465 1.00000
90 -4.9435 1.00000
91 -4.9404 1.00000
92 -4.9378 1.00000
93 -4.9353 1.00000
94 -4.6578 1.00000
95 -4.5720 1.00000
96 -4.5495 1.00000
97 -4.5334 1.00000
98 -4.5319 1.00000
99 -4.5262 1.00000
100 -4.5136 1.00000
101 -4.4934 1.00000
102 -4.4855 1.00000
103 -4.4812 1.00000
104 -4.4802 1.00000
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106 -4.4721 1.00000
107 -4.4698 1.00000
108 -4.4677 1.00000
109 -4.4656 1.00000
110 -4.4639 1.00000
111 -4.4580 1.00000
112 -4.4357 1.00000
113 -4.3583 1.00000
114 -4.3444 1.00000
115 -4.3394 1.00000
116 -4.3365 1.00000
117 -4.3347 1.00000
118 -4.3262 1.00000
119 -4.2851 1.00000
120 -4.1559 1.00000
121 -4.0813 1.00000
122 -4.0592 1.00000
123 -4.0507 1.00000
124 -4.0485 1.00000
125 -4.0410 1.00000
126 -4.0350 1.00000
127 -4.0291 1.00000
128 -4.0273 1.00000
129 -3.9643 1.00000
130 -3.9606 1.00000
131 -3.9579 1.00000
132 -3.9487 1.00000
133 -3.9173 1.00000
134 -3.9004 1.00000
135 -3.8947 1.00000
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137 -3.8816 1.00000
138 -3.8774 1.00000
139 -3.8737 1.00000
140 -3.7612 1.00000
141 -3.7502 1.00000
142 -3.7469 1.00000
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145 -3.7298 1.00000
146 -3.7259 1.00000
147 -3.7229 1.00000
148 -3.7125 1.00000
149 -3.6172 1.00000
150 -3.6128 1.00000
151 -3.6022 1.00000
152 -3.5193 1.00000
153 -3.5157 1.00000
154 -3.5125 1.00000
155 -3.5102 1.00000
156 -3.4995 1.00000
157 -3.4869 1.00000
158 -3.4258 1.00000
159 -3.4210 1.00000
160 -3.4162 1.00000
161 -3.3729 1.00000
162 -3.2619 1.00000
163 -3.2609 1.00000
164 -3.2577 1.00000
165 -3.2541 1.00000
166 -3.2507 1.00000
167 -3.2403 1.00000
168 -3.1594 1.00000
169 -3.1570 1.00000
170 -3.1532 1.00000
171 -3.1495 1.00000
172 -3.1404 1.00000
173 -3.1387 1.00000
174 -3.1303 1.00000
175 -3.1019 1.00000
176 -3.0960 1.00000
177 -3.0877 1.00000
178 -3.0814 1.00000
179 -3.0706 1.00000
180 -3.0651 1.00000
181 -3.0624 1.00000
182 -3.0605 1.00000
183 -3.0590 1.00000
184 -3.0554 1.00000
185 -3.0519 1.00000
186 -3.0480 1.00000
187 -3.0461 1.00000
188 -3.0428 1.00000
189 -3.0406 1.00000
190 -3.0373 1.00000
191 -3.0345 1.00000
192 -3.0279 1.00000
193 -3.0260 1.00000
194 -3.0218 1.00000
195 -2.9929 1.00000
196 -2.9263 1.00000
197 -2.9191 1.00000
198 -2.9169 1.00000
199 -2.9129 1.00000
200 -2.9089 1.00000
201 -2.8929 1.00000
202 -2.8750 1.00000
203 -2.8644 1.00000
204 -2.8571 1.00000
205 -2.8468 1.00000
206 -2.8412 1.00000
207 -2.8352 1.00000
208 -2.7846 1.00000
209 -2.7689 1.00000
210 -2.7604 1.00000
211 -2.7575 1.00000
212 -2.7460 1.00000
213 -2.7380 1.00000
214 -2.7312 1.00000
215 -2.7275 1.00000
216 -2.7176 1.00000
217 -2.4166 1.00000
218 -2.3864 1.00000
219 -2.3643 1.00000
220 -2.3582 1.00000
221 -2.3496 1.00000
222 -2.3441 1.00000
223 -2.3398 1.00000
224 -2.3374 1.00000
225 -2.2948 1.00000
226 -2.2897 1.00000
227 -2.2849 1.00000
228 -2.2822 1.00000
229 -2.2778 1.00000
230 -2.2667 1.00000
231 -2.2277 1.00000
232 -2.2266 1.00000
233 -2.2205 1.00000
234 -2.1663 1.00000
235 -2.1535 1.00000
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spin component 2
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0.000 0.000 0.000 0.001 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
-0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000
-0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000
0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000
0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000
-0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000
-0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000
-0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000
0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000
------------------------ 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) -37.70241
E6 (eV) : -19.9344
E8 (eV) : -17.7681
% 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 388371.75762387615.81183************ -484.58796 -139.48599 27.00537
Hartree398671.70545398060.51535************ -300.28971 -96.42532 74.40039
E(xc) -2989.95887 -2990.41615 -3009.45344 -0.75234 -0.22512 -0.23750
Local ************************805079.91940 761.12828 240.71243 -102.89596
n-local 307.33075 307.60185 244.51492 -0.17070 -0.15973 -0.48627
augment 3335.72904 3335.65329 3451.80213 1.06574 -0.45205 -0.21977
Kinetic 9843.51146 9845.61480 10186.47518 24.56852 -5.65356 3.21230
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.67338 -39.61669 -26.67171 0.02677 0.01596 -0.01946
-------------------------------------------------------------------------------------
Total -70.02006 -69.93415 3.68615 0.98861 -1.67339 0.75911
in kB -36.27438 -36.22988 1.90963 0.51216 -0.86691 0.39326
external pressure = -23.53 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
-----------------------------------------------------------------------------------------------
-.848E+00 0.346E+00 0.287E+04 0.836E+00 -.309E+00 -.287E+04 0.181E-01 -.412E-01 -.997E+00 -.164E-02 0.142E-02 -.152E-01
-.112E+00 -.176E+01 0.287E+04 0.119E+00 0.175E+01 -.287E+04 -.468E-02 0.238E-02 -.101E+01 0.570E-03 -.181E-03 -.128E-01
-.276E+00 -.427E+00 0.287E+04 0.280E+00 0.441E+00 -.287E+04 -.700E-02 -.181E-01 -.105E+01 -.613E-03 0.342E-03 -.122E-01
0.309E+00 -.251E+01 0.287E+04 -.313E+00 0.249E+01 -.287E+04 0.104E-02 0.104E-01 -.105E+01 0.146E-02 -.371E-03 -.125E-01
0.558E-01 0.197E+01 0.287E+04 -.647E-01 -.195E+01 -.287E+04 0.150E-01 -.212E-01 -.105E+01 0.417E-04 -.116E-02 -.169E-01
-.317E+00 0.294E-01 0.286E+04 0.311E+00 -.529E-01 -.286E+04 0.497E-02 0.201E-01 -.109E+01 0.749E-03 0.441E-03 -.133E-01
-.112E+01 0.236E+01 0.287E+04 0.111E+01 -.234E+01 -.287E+04 0.149E-01 -.289E-01 -.108E+01 -.818E-03 0.384E-04 -.138E-01
0.479E+00 -.389E+00 0.287E+04 -.483E+00 0.373E+00 -.287E+04 0.420E-02 0.234E-01 -.106E+01 -.297E-03 -.853E-03 -.161E-01
0.763E-02 -.209E+01 0.287E+04 -.256E-01 0.208E+01 -.287E+04 0.213E-01 0.454E-02 -.104E+01 0.381E-03 0.604E-03 -.138E-01
0.240E+00 0.293E-01 0.287E+04 -.258E+00 0.106E-01 -.287E+04 0.194E-01 -.404E-01 -.101E+01 0.434E-03 -.751E-03 -.179E-01
-.553E+00 -.140E+01 0.287E+04 0.543E+00 0.139E+01 -.287E+04 0.145E-01 0.520E-02 -.996E+00 -.234E-02 0.117E-02 -.142E-01
0.681E+00 -.312E+00 0.288E+04 -.693E+00 0.357E+00 -.288E+04 0.107E-01 -.467E-01 -.105E+01 0.181E-02 -.208E-02 -.141E-01
-.567E+00 0.532E+00 0.287E+04 0.574E+00 -.571E+00 -.287E+04 -.472E-02 0.381E-01 -.106E+01 -.667E-03 0.559E-03 -.129E-01
-.228E-01 0.200E+01 0.287E+04 0.276E-01 -.199E+01 -.287E+04 -.679E-02 -.106E-01 -.102E+01 -.682E-03 0.143E-02 -.142E-01
0.254E+00 0.648E+00 0.286E+04 -.246E+00 -.661E+00 -.286E+04 -.784E-02 0.135E-01 -.988E+00 0.189E-03 -.127E-02 -.142E-01
0.112E+01 0.169E+01 0.287E+04 -.112E+01 -.168E+01 -.287E+04 0.239E-02 -.100E-01 -.101E+01 0.146E-02 0.710E-03 -.170E-01
0.257E+00 -.215E+01 0.106E+04 -.259E+00 0.216E+01 -.106E+04 0.998E-02 -.141E-01 -.369E+00 -.409E-02 0.462E-02 0.786E-01
-.237E+01 0.216E+00 0.107E+04 0.239E+01 -.177E+00 -.107E+04 -.999E-02 -.367E-01 -.424E+00 -.545E-02 -.130E-02 0.804E-01
-.269E+01 -.339E+01 0.107E+04 0.271E+01 0.340E+01 -.107E+04 -.234E-01 -.844E-02 -.392E+00 -.374E-02 0.180E-02 0.817E-01
0.328E+01 0.935E+00 0.107E+04 -.326E+01 -.905E+00 -.107E+04 0.479E-03 -.277E-01 -.336E+00 0.134E-02 0.291E-03 0.760E-01
0.172E+00 0.997E+00 0.105E+04 -.160E+00 -.100E+01 -.105E+04 -.136E-01 0.692E-02 -.381E+00 0.171E-03 -.212E-02 0.796E-01
0.344E+01 0.437E+01 0.105E+04 -.332E+01 -.433E+01 -.105E+04 -.120E+00 -.310E-01 -.518E+00 0.220E-02 -.301E-02 0.755E-01
-.205E+00 -.237E+01 0.106E+04 0.238E+00 0.240E+01 -.106E+04 -.329E-01 -.194E-01 -.359E+00 -.484E-03 -.556E-02 0.800E-01
-.120E+00 0.236E+01 0.106E+04 0.201E+00 -.232E+01 -.106E+04 -.720E-01 -.192E-01 -.477E+00 -.516E-02 -.354E-02 0.790E-01
-.339E+01 -.876E-01 0.108E+04 0.338E+01 0.107E+00 -.108E+04 0.929E-02 -.150E-01 -.367E+00 -.131E-02 0.241E-02 0.824E-01
-.449E+00 -.562E+01 0.108E+04 0.435E+00 0.558E+01 -.108E+04 0.187E-01 0.402E-01 -.350E+00 0.184E-02 -.491E-03 0.839E-01
0.258E+01 0.865E+00 0.108E+04 -.261E+01 -.880E+00 -.108E+04 0.135E-01 0.205E-01 -.294E+00 0.542E-02 0.388E-02 0.786E-01
0.262E+01 -.427E+01 0.107E+04 -.265E+01 0.424E+01 -.107E+04 0.305E-01 0.242E-01 -.345E+00 0.597E-02 0.182E-02 0.815E-01
-.312E+01 0.385E+01 0.106E+04 0.307E+01 -.386E+01 -.106E+04 0.475E-01 0.111E-01 -.407E+00 -.304E-03 -.148E-02 0.838E-01
0.181E+00 0.684E+00 0.105E+04 -.219E+00 -.708E+00 -.105E+04 0.443E-01 0.222E-01 -.420E+00 -.662E-04 0.389E-02 0.830E-01
0.385E+00 0.600E+01 0.106E+04 -.433E+00 -.602E+01 -.106E+04 0.459E-01 0.206E-01 -.391E+00 0.331E-02 -.118E-02 0.802E-01
-.246E+00 -.260E+01 0.105E+04 0.232E+00 0.255E+01 -.105E+04 0.168E-01 0.594E-01 -.468E+00 0.382E-03 -.108E-03 0.847E-01
0.115E+02 0.172E+02 -.760E+03 -.114E+02 -.172E+02 0.759E+03 -.145E+00 -.539E-01 0.589E-01 0.765E-02 0.403E-02 0.137E+00
0.138E+02 -.578E+01 -.737E+03 -.139E+02 0.576E+01 0.737E+03 0.407E-01 0.247E-01 0.372E+00 0.796E-02 0.591E-02 0.140E+00
0.868E+01 0.873E+01 -.779E+03 -.865E+01 -.872E+01 0.779E+03 -.265E-02 0.645E-02 0.326E+00 -.392E-02 0.273E-04 0.137E+00
0.212E+01 -.487E+01 -.771E+03 -.213E+01 0.485E+01 0.771E+03 0.268E-01 0.274E-01 0.406E+00 -.454E-02 0.640E-03 0.139E+00
0.202E+01 0.141E+02 -.783E+03 -.203E+01 -.141E+02 0.783E+03 0.110E-01 0.369E-01 0.359E+00 0.544E-02 -.803E-03 0.135E+00
-.399E+01 -.493E+01 -.786E+03 0.400E+01 0.494E+01 0.786E+03 -.114E-02 0.623E-02 0.404E+00 -.384E-02 0.629E-03 0.134E+00
0.241E+01 0.626E+01 -.788E+03 -.242E+01 -.628E+01 0.787E+03 0.107E-01 0.366E-01 0.389E+00 0.992E-03 -.780E-02 0.132E+00
0.674E+01 -.548E+01 -.776E+03 -.672E+01 0.553E+01 0.776E+03 -.170E-01 -.661E-01 0.426E+00 0.398E-02 0.535E-02 0.139E+00
-.150E+02 -.858E+01 -.745E+03 0.150E+02 0.857E+01 0.744E+03 0.787E-02 0.142E-01 0.314E+00 -.595E-02 -.434E-03 0.139E+00
-.842E+01 0.135E+02 -.740E+03 0.846E+01 -.136E+02 0.740E+03 -.715E-01 0.545E-01 0.356E+00 0.428E-02 0.622E-03 0.140E+00
-.176E+01 -.944E+01 -.714E+03 0.180E+01 0.945E+01 0.714E+03 -.368E-01 -.326E-01 0.302E+00 0.246E-02 0.507E-02 0.139E+00
-.934E+01 0.515E+01 -.768E+03 0.938E+01 -.527E+01 0.767E+03 -.426E-01 0.153E+00 0.460E+00 -.805E-02 -.278E-02 0.139E+00
-.654E+01 -.144E+02 -.753E+03 0.651E+01 0.145E+02 0.753E+03 0.369E-01 -.117E+00 0.513E+00 -.365E-02 -.556E-02 0.134E+00
-.151E+01 -.616E+00 -.791E+03 0.152E+01 0.629E+00 0.791E+03 0.339E-02 -.549E-02 0.331E+00 -.712E-02 -.548E-02 0.134E+00
0.377E+01 -.168E+02 -.763E+03 -.379E+01 0.168E+02 0.762E+03 0.182E-01 -.339E-01 0.383E+00 0.350E-02 -.700E-03 0.138E+00
-.296E+01 0.674E+01 -.785E+03 0.297E+01 -.674E+01 0.785E+03 -.115E-01 0.127E-01 0.364E+00 0.685E-03 0.131E-02 0.137E+00
0.117E+02 0.513E+02 -.240E+04 -.122E+02 -.520E+02 0.240E+04 0.588E+00 0.787E+00 0.256E+01 0.104E-01 0.635E-02 0.169E+00
0.233E+02 0.596E+02 -.261E+04 -.234E+02 -.599E+02 0.261E+04 0.780E-01 0.329E+00 0.930E+00 0.121E-01 0.716E-02 0.146E+00
0.646E+02 0.510E+02 -.251E+04 -.653E+02 -.516E+02 0.251E+04 0.653E+00 0.686E+00 0.229E+01 0.109E-01 0.888E-02 0.148E+00
-.149E+02 0.646E+02 -.258E+04 0.149E+02 -.648E+02 0.258E+04 -.370E-01 0.199E+00 0.791E+00 0.292E-02 0.122E-01 0.151E+00
0.190E+02 -.776E+02 -.246E+04 -.188E+02 0.784E+02 0.246E+04 -.157E+00 -.758E+00 0.157E+01 0.802E-02 -.507E-02 0.146E+00
0.883E+01 -.219E+02 -.263E+04 -.890E+01 0.219E+02 0.263E+04 0.763E-01 -.369E-01 0.829E+00 0.263E-02 0.116E-02 0.133E+00
0.474E+02 -.312E+02 -.257E+04 -.477E+02 0.314E+02 0.257E+04 0.320E+00 -.227E+00 0.111E+01 0.602E-02 0.102E-04 0.136E+00
0.677E+01 0.821E+01 -.264E+04 -.679E+01 -.822E+01 0.264E+04 0.162E-01 0.165E-01 0.924E+00 0.401E-02 0.323E-02 0.133E+00
0.139E+02 0.210E+02 -.264E+04 -.139E+02 -.211E+02 0.264E+04 0.426E-01 0.119E+00 0.918E+00 -.339E-02 0.788E-04 0.134E+00
0.369E+01 0.109E+02 -.262E+04 -.373E+01 -.110E+02 0.262E+04 0.434E-01 0.298E-01 0.955E+00 -.960E-02 0.180E-02 0.139E+00
-.229E+02 0.198E+02 -.263E+04 0.230E+02 -.199E+02 0.263E+04 0.209E-03 0.927E-01 0.871E+00 -.117E-01 0.431E-02 0.136E+00
-.722E+02 0.189E+02 -.251E+04 0.728E+02 -.191E+02 0.251E+04 -.591E+00 0.199E+00 0.860E+00 -.119E-01 -.166E-03 0.158E+00
-.974E+01 -.164E+02 -.264E+04 0.981E+01 0.164E+02 0.264E+04 -.696E-01 -.884E-01 0.879E+00 -.194E-02 -.872E-02 0.132E+00
-.397E+02 -.777E+02 -.248E+04 0.401E+02 0.781E+02 0.248E+04 -.392E+00 -.472E+00 0.132E+00 -.537E-02 -.128E-01 0.149E+00
-.566E+01 -.438E+02 -.262E+04 0.569E+01 0.439E+02 0.262E+04 -.173E-01 -.116E+00 0.851E+00 -.468E-02 -.101E-01 0.132E+00
-.300E+02 -.285E+02 -.262E+04 0.301E+02 0.286E+02 0.262E+04 -.401E-01 -.422E-01 0.900E+00 -.909E-02 -.699E-02 0.138E+00
-.576E+02 0.702E+02 -.282E+03 0.622E+02 -.754E+02 0.282E+03 -.481E+01 0.603E+01 -.356E+00 -.257E-02 -.243E-03 0.296E-01
-.437E+02 -.681E+02 -.280E+03 0.455E+02 0.710E+02 0.278E+03 -.263E+01 -.453E+01 0.237E+01 -.191E-02 -.562E-02 0.194E-01
-.420E+02 0.244E+02 -.303E+03 0.491E+02 -.268E+02 0.304E+03 -.742E+01 0.264E+01 -.911E+00 0.856E-02 -.246E-02 0.202E-01
0.164E+02 -.941E+02 -.312E+03 -.164E+02 0.102E+03 0.313E+03 0.151E-02 -.794E+01 -.570E+00 0.525E-02 -.410E-02 0.120E-01
-.451E+01 -.358E+02 -.173E+04 -.289E+02 0.413E+02 0.174E+04 0.337E+02 -.439E+01 -.163E+02 0.450E-03 -.332E-01 0.162E+00
0.170E+03 0.837E+01 -.183E+04 -.206E+03 -.345E+02 0.182E+04 0.360E+02 0.261E+02 0.415E+01 0.419E-01 -.115E-01 0.844E-01
-.293E+03 0.995E+02 -.157E+04 0.333E+03 -.106E+03 0.155E+04 -.411E+02 0.700E+01 0.204E+02 -.127E+00 0.183E-01 0.890E-01
0.168E+03 -.183E+03 -.158E+04 -.199E+03 0.216E+03 0.158E+04 0.321E+02 -.337E+02 0.368E+01 0.925E-01 -.107E+00 0.270E-01
0.314E+02 0.169E+03 -.166E+04 -.346E+02 -.177E+03 0.167E+04 0.259E+01 0.825E+01 -.702E+01 0.395E-02 0.239E-01 -.927E-02
-----------------------------------------------------------------------------------------------
-.489E+02 -.385E-01 -.117E+02 -.171E-12 0.142E-12 0.102E-10 0.488E+02 0.163E+00 0.573E+01 0.206E-01 -.121E+00 0.597E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00402 6.36731 0.01851 0.003756 -0.002330 -0.010009
9.62007 8.76703 0.01296 0.002529 -0.003900 0.000223
8.23464 6.36755 0.01655 -0.003704 -0.004339 -0.028963
6.84616 8.76837 0.02011 -0.001647 -0.003349 -0.017557
12.38960 3.96516 0.02054 0.006216 -0.005494 -0.014352
11.00647 1.56309 0.02838 -0.000976 -0.003055 -0.009096
9.62034 3.96482 0.02002 -0.000853 -0.004930 -0.022709
2.69240 1.56658 0.02376 0.000119 0.005956 0.000049
15.16078 8.76702 0.02361 0.003761 -0.002552 -0.010031
13.77301 6.36763 0.01449 0.002023 -0.001208 -0.007140
12.38920 8.76560 0.01936 0.002022 -0.004873 0.001908
5.45954 6.36743 0.01135 0.000494 -0.004143 -0.015786
8.23251 1.56147 0.02440 0.001135 -0.001077 -0.008152
6.84833 3.96333 0.01606 -0.002670 -0.001294 -0.015095
5.46139 1.56400 0.02816 0.000815 -0.001655 0.001086
4.07486 3.96361 0.02039 0.001417 -0.001312 -0.015651
12.39047 7.16273 2.31709 0.003059 -0.002722 0.000765
11.00875 4.76001 2.31387 0.004079 0.001519 -0.025203
9.62240 7.16582 2.31118 -0.000276 0.004230 -0.011604
13.77725 4.76201 2.30979 0.012594 0.003316 0.005744
11.00710 9.56197 2.32126 -0.000732 0.001708 0.003055
4.08565 2.36631 2.33106 0.005556 0.011757 -0.001661
8.23897 9.57000 2.31094 -0.000337 0.007196 -0.010138
12.40054 2.36200 2.32285 0.003056 0.009957 0.001402
8.23644 4.76024 2.30470 -0.001664 0.007202 -0.023648
6.84646 7.16440 2.30217 0.006403 0.003956 -0.006424
5.46309 4.76000 2.30444 -0.001477 0.009200 0.001231
15.16102 7.16165 2.30893 0.004332 -0.000663 -0.003356
9.62195 2.35801 2.31660 0.000022 0.005665 -0.010064
13.77495 9.56278 2.32345 0.006685 0.001812 -0.008047
6.84830 2.36196 2.32209 0.002004 0.004723 -0.009430
16.54997 9.56274 2.32522 0.003720 0.001109 -0.008969
5.46990 3.16231 4.58859 -0.002071 0.009025 -0.022791
4.07243 5.55814 4.55230 0.016422 0.008906 0.003680
2.69508 3.15850 4.58503 0.030746 0.015250 0.017746
12.38934 5.55429 4.57094 0.003899 0.009313 -0.015184
6.84643 0.75850 4.58701 0.007211 0.010882 -0.012487
11.00568 7.96118 4.58078 0.005136 0.013703 -0.022628
4.07838 0.76407 4.58525 0.002447 0.003701 -0.011280
13.77829 7.96679 4.57323 0.003550 -0.002926 -0.007991
9.62978 5.55851 4.55748 0.002234 0.008568 -0.037101
8.24517 3.15307 4.56056 -0.025466 0.024414 -0.007808
6.85478 5.56556 4.54008 0.006728 -0.015020 -0.000264
11.01774 3.14554 4.57002 -0.006406 0.022811 -0.022967
8.23359 7.98352 4.55140 0.004972 0.004627 -0.025216
1.30834 0.76372 4.58621 0.005862 0.001490 -0.021884
5.46309 7.96849 4.56815 0.002122 -0.000065 -0.028496
9.62333 0.75825 4.58597 -0.002686 0.010250 -0.021749
6.84584 3.95323 6.82616 0.048753 0.069625 0.150562
5.45641 1.54647 6.89183 0.018409 0.022306 -0.005722
4.05183 3.96380 6.86717 0.058034 0.046406 0.055826
8.23611 1.55065 6.87830 0.010539 0.030738 -0.004386
5.46474 6.37802 6.81343 0.020957 0.017091 -0.030656
15.15995 8.76222 6.88748 0.012500 0.004297 -0.016449
13.76308 6.36944 6.84532 0.012168 0.010305 0.012540
12.39041 8.76028 6.88783 0.004691 0.013293 -0.012861
2.68644 1.55453 6.89274 0.009889 0.006388 -0.013711
12.38794 3.95681 6.88148 0.003879 0.014402 -0.024561
11.00657 1.55358 6.89229 0.000787 0.015404 -0.028010
9.64905 3.95536 6.83666 -0.031829 0.017416 -0.032281
9.62385 8.76892 6.88242 -0.004982 -0.003524 -0.031889
8.26170 6.39726 6.80210 -0.027920 -0.086530 0.144397
6.85206 8.76852 6.88066 0.005146 -0.006853 -0.035865
11.01072 6.36308 6.88066 0.001794 0.006419 -0.041448
8.23548 3.82423 9.29635 -0.169369 0.869468 -0.388103
8.10195 5.40026 8.80383 -0.829920 -1.640727 0.736726
5.56925 4.79967 9.47680 -0.212050 0.289977 -0.044820
4.66544 6.08412 9.43117 0.016022 -0.369528 -0.013102
7.59921 4.58983 9.26663 0.269853 1.073221 -2.208593
4.63483 5.10241 9.36193 0.167638 -0.000449 0.144977
8.77692 3.73092 11.06741 -0.680784 0.250083 1.458819
6.51840 5.01859 11.60955 1.797237 -1.221998 0.253167
7.49281 3.90307 11.78023 -0.617605 0.417432 0.489483
-----------------------------------------------------------------------------------
total drift: -0.001367 0.003420 -0.009815
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.3003229555 eV
energy without entropy= -454.2996801342 energy(sigma->0) = -454.30010868
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.792
2 0.375 0.213 7.203 7.791
3 0.375 0.214 7.203 7.792
4 0.375 0.214 7.203 7.792
5 0.376 0.214 7.202 7.792
6 0.376 0.214 7.203 7.793
7 0.375 0.214 7.203 7.792
8 0.376 0.214 7.202 7.792
9 0.375 0.214 7.202 7.792
10 0.375 0.214 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.374 0.213 7.204 7.791
13 0.375 0.214 7.203 7.792
14 0.375 0.213 7.203 7.792
15 0.375 0.215 7.201 7.792
16 0.375 0.214 7.202 7.792
17 0.365 0.273 7.198 7.836
18 0.366 0.274 7.197 7.837
19 0.365 0.273 7.198 7.836
20 0.366 0.274 7.199 7.838
21 0.365 0.272 7.198 7.836
22 0.366 0.273 7.197 7.837
23 0.365 0.273 7.198 7.837
24 0.366 0.274 7.196 7.836
25 0.366 0.274 7.198 7.838
26 0.366 0.274 7.198 7.838
27 0.366 0.274 7.199 7.838
28 0.365 0.273 7.198 7.837
29 0.366 0.274 7.198 7.837
30 0.365 0.273 7.197 7.835
31 0.365 0.273 7.198 7.837
32 0.366 0.273 7.196 7.835
33 0.366 0.276 7.190 7.832
34 0.366 0.274 7.200 7.839
35 0.366 0.275 7.193 7.834
36 0.365 0.273 7.198 7.836
37 0.365 0.272 7.199 7.835
38 0.364 0.271 7.199 7.834
39 0.365 0.273 7.198 7.836
40 0.365 0.272 7.199 7.836
41 0.367 0.274 7.198 7.840
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 7.840
45 0.366 0.274 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 0.219 7.206 7.787
50 0.374 0.212 7.208 7.794
51 0.363 0.212 7.206 7.781
52 0.375 0.214 7.206 7.796
53 0.372 0.217 7.216 7.804
54 0.375 0.214 7.204 7.793
55 0.377 0.216 7.207 7.800
56 0.376 0.215 7.201 7.793
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 7.808
61 0.377 0.217 7.200 7.794
62 0.384 0.226 7.217 7.827
63 0.375 0.215 7.203 7.793
64 0.376 0.216 7.203 7.794
65 1.146 0.636 0.351 2.133
66 1.072 0.562 0.285 1.920
67 1.153 0.635 0.342 2.130
68 1.167 0.616 0.343 2.126
69 0.149 0.635 0.000 0.784
70 0.148 0.637 0.000 0.785
71 0.156 0.620 0.000 0.776
72 0.157 0.615 0.000 0.772
73 0.526 0.681 0.100 1.308
--------------------------------------------------
tot 29.37 21.27 462.29 512.92
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 -0.02 -0.02
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): 7823.666
User time (sec): 6417.870
System time (sec): 1405.796
Elapsed time (sec): 7839.875
Maximum memory used (kb): 216776.
Average memory used (kb): N/A
Minor page faults: 206437
Major page faults: 0
Voluntary context switches: 4233