./iterations/neb1_max2_image01_iter17_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 2024.09.28 04:51:00
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.661 0.663 0.001- 10 2.77 11 2.77 3 2.77 2 2.77 7 2.77 5 2.77 19 2.79 17 2.80
18 2.80
2 0.411 0.913 0.000- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80
21 2.81
3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.77 14 2.77 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 3 2.77 8 2.77 2 2.77 26 2.79 23 2.80
32 2.80
5 0.911 0.413 0.001- 7 2.77 8 2.77 6 2.77 16 2.77 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 24 2.80
32 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 2.77 25 2.79 18 2.80
29 2.80
8 0.161 0.163 0.001- 16 2.77 15 2.77 5 2.77 2 2.77 6 2.77 4 2.77 23 2.79 24 2.80
22 2.81
9 0.911 0.913 0.001- 13 2.77 6 2.77 12 2.77 10 2.77 11 2.77 4 2.77 28 2.79 30 2.80
32 2.80
10 0.911 0.663 0.000- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 28 2.80 17 2.80
20 2.80
11 0.661 0.913 0.001- 10 2.77 2 2.77 1 2.77 13 2.77 15 2.77 9 2.77 21 2.80 17 2.80
30 2.80
12 0.161 0.663 0.000- 9 2.77 4 2.77 10 2.77 16 2.77 3 2.77 14 2.78 26 2.80 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 2.77 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 2.77 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- 36 2.77 40 2.77 19 2.77 21 2.77 38 2.77 28 2.77 30 2.77 18 2.77
20 2.77 1 2.80 10 2.80 11 2.80
18 0.745 0.496 0.080- 41 2.75 36 2.76 20 2.77 17 2.77 24 2.77 25 2.77 29 2.77 44 2.77
19 2.78 5 2.79 7 2.80 1 2.80
19 0.495 0.746 0.080- 45 2.76 41 2.76 21 2.77 17 2.77 23 2.77 38 2.77 26 2.78 25 2.78
18 2.78 1 2.79 3 2.80 2 2.80
20 0.995 0.496 0.080- 34 2.75 24 2.77 36 2.77 18 2.77 28 2.77 22 2.77 27 2.77 17 2.77
35 2.78 16 2.79 5 2.79 10 2.80
21 0.495 0.996 0.080- 19 2.77 38 2.77 23 2.77 30 2.77 17 2.77 37 2.77 39 2.77 31 2.77
22 2.77 15 2.80 11 2.80 2 2.81
22 0.245 0.246 0.080- 27 2.76 31 2.76 33 2.76 35 2.76 39 2.77 20 2.77 23 2.77 24 2.77
21 2.77 15 2.80 16 2.81 8 2.81
23 0.245 0.997 0.080- 45 2.75 24 2.76 21 2.77 22 2.77 19 2.77 32 2.78 39 2.78 26 2.78
46 2.78 8 2.79 4 2.80 2 2.80
24 0.995 0.246 0.080- 44 2.75 23 2.76 20 2.77 35 2.77 46 2.77 22 2.77 18 2.77 32 2.78
29 2.78 8 2.80 6 2.80 5 2.81
25 0.495 0.496 0.079- 43 2.75 41 2.77 42 2.77 31 2.77 18 2.77 27 2.77 29 2.77 19 2.78
26 2.78 7 2.79 14 2.79 3 2.80
26 0.244 0.746 0.079- 43 2.75 45 2.77 32 2.77 28 2.77 27 2.77 47 2.77 19 2.78 25 2.78
23 2.78 4 2.79 3 2.79 12 2.80
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 28 2.77 26 2.77
33 2.79 16 2.79 14 2.79 12 2.80
28 0.995 0.746 0.080- 34 2.76 20 2.77 17 2.77 47 2.77 40 2.77 26 2.77 30 2.77 32 2.77
27 2.77 9 2.79 10 2.80 12 2.80
29 0.745 0.246 0.080- 42 2.75 44 2.76 32 2.77 30 2.77 18 2.77 31 2.77 25 2.77 48 2.78
24 2.78 6 2.79 13 2.80 7 2.80
30 0.744 0.996 0.080- 40 2.76 21 2.77 37 2.77 29 2.77 31 2.77 17 2.77 48 2.77 28 2.77
32 2.77 9 2.80 13 2.80 11 2.80
31 0.495 0.246 0.080- 42 2.76 22 2.76 33 2.77 27 2.77 30 2.77 25 2.77 21 2.77 29 2.77
37 2.77 15 2.80 13 2.80 14 2.81
32 0.995 0.996 0.080- 47 2.75 48 2.77 26 2.77 29 2.77 46 2.77 28 2.77 30 2.77 23 2.78
24 2.78 6 2.80 4 2.80 9 2.80
33 0.329 0.329 0.158- 49 2.75 22 2.76 31 2.77 37 2.77 39 2.77 43 2.77 34 2.77 35 2.77
42 2.77 27 2.79 51 2.80 50 2.81
34 0.078 0.579 0.157- 20 2.75 28 2.76 27 2.76 35 2.77 36 2.77 33 2.77 40 2.78 53 2.78
47 2.78 43 2.78 55 2.80 51 2.81
35 0.079 0.329 0.158- 22 2.76 39 2.77 44 2.77 34 2.77 24 2.77 46 2.77 36 2.77 33 2.77
51 2.78 20 2.78 58 2.80 57 2.81
36 0.828 0.578 0.157- 41 2.76 18 2.76 17 2.77 20 2.77 34 2.77 35 2.77 44 2.77 38 2.78
55 2.78 40 2.78 64 2.81 58 2.81
37 0.578 0.079 0.158- 40 2.77 39 2.77 33 2.77 38 2.77 30 2.77 21 2.77 42 2.77 31 2.77
48 2.78 52 2.80 56 2.80 50 2.80
38 0.578 0.829 0.158- 21 2.77 41 2.77 37 2.77 17 2.77 45 2.77 40 2.77 39 2.77 19 2.77
36 2.78 64 2.80 61 2.80 56 2.81
39 0.328 0.080 0.158- 45 2.76 35 2.77 22 2.77 37 2.77 46 2.77 21 2.77 33 2.77 38 2.77
23 2.78 61 2.80 50 2.80 57 2.81
40 0.828 0.830 0.157- 30 2.76 48 2.77 37 2.77 17 2.77 47 2.77 28 2.77 38 2.77 34 2.78
55 2.78 36 2.78 54 2.81 56 2.81
41 0.579 0.579 0.157- 18 2.75 36 2.76 19 2.76 62 2.76 25 2.77 38 2.77 43 2.77 42 2.77
44 2.78 60 2.79 45 2.80 64 2.82
42 0.579 0.328 0.157- 29 2.75 31 2.76 48 2.76 25 2.77 44 2.77 37 2.77 33 2.77 41 2.77
43 2.78 49 2.78 60 2.79 52 2.82
43 0.328 0.579 0.156- 25 2.75 26 2.75 27 2.75 33 2.77 41 2.77 47 2.78 42 2.78 34 2.78
45 2.78 53 2.79 62 2.79 49 2.80
44 0.830 0.328 0.157- 24 2.75 46 2.75 29 2.76 48 2.77 35 2.77 60 2.77 36 2.77 42 2.77
18 2.77 41 2.78 58 2.81 59 2.81
45 0.327 0.831 0.157- 23 2.75 46 2.75 39 2.76 62 2.76 19 2.76 26 2.77 47 2.77 38 2.77
43 2.78 41 2.80 63 2.82 61 2.82
46 0.078 0.079 0.158- 44 2.75 45 2.75 35 2.77 32 2.77 39 2.77 24 2.77 47 2.77 48 2.77
23 2.78 63 2.80 57 2.80 59 2.81
47 0.078 0.830 0.157- 53 2.75 32 2.75 48 2.76 45 2.77 46 2.77 40 2.77 28 2.77 26 2.77
43 2.78 34 2.78 63 2.81 54 2.82
48 0.828 0.079 0.158- 47 2.76 42 2.76 44 2.77 40 2.77 32 2.77 46 2.77 30 2.77 37 2.78
29 2.78 52 2.80 54 2.80 59 2.80
49 0.412 0.412 0.235- 66 2.73 33 2.75 52 2.78 50 2.78 42 2.78 53 2.79 51 2.79 60 2.80
43 2.80 62 2.82
50 0.412 0.161 0.237- 61 2.75 56 2.76 57 2.77 52 2.78 49 2.78 51 2.79 39 2.80 37 2.80
33 2.81
51 0.159 0.413 0.236- 58 2.75 57 2.77 55 2.77 35 2.78 49 2.79 50 2.79 53 2.79 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 2.80 37 2.80
42 2.82
53 0.161 0.664 0.235- 47 2.75 68 2.76 54 2.76 63 2.76 34 2.78 43 2.79 49 2.79 55 2.79
62 2.79 51 2.79
54 0.911 0.912 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 61 2.77 52 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 2.81
60 0.664 0.412 0.235- 58 2.74 59 2.76 64 2.77 44 2.77 52 2.79 41 2.79 42 2.79 49 2.80
62 2.80
61 0.411 0.913 0.237- 62 2.74 50 2.75 57 2.76 56 2.77 63 2.77 64 2.78 39 2.80 38 2.80
45 2.82
62 0.412 0.666 0.234- 66 2.24 61 2.74 64 2.75 45 2.76 63 2.76 41 2.76 43 2.79 53 2.79
60 2.80 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 0.540 0.404 0.320- 69 0.96 66 1.58
66 0.451 0.560 0.303- 69 1.01 65 1.58 62 2.24 49 2.73
67 0.251 0.502 0.327- 70 0.99 68 1.56
68 0.104 0.635 0.325- 70 0.98 67 1.56 53 2.76
69 0.445 0.481 0.318- 65 0.96 66 1.01
70 0.152 0.533 0.322- 68 0.98 67 0.99
71 0.598 0.386 0.381-
72 0.330 0.519 0.398-
73 0.474 0.406 0.408-
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)
0.660946450 0.663128430 0.000624360
0.411155220 0.913060570 0.000456230
0.411112780 0.663150760 0.000531080
0.160874720 0.913189200 0.000689650
0.911019680 0.412936910 0.000678910
0.911317560 0.162768960 0.000966280
0.661233000 0.412905440 0.000659060
0.161218700 0.163163650 0.000803500
0.910919250 0.913065960 0.000827620
0.910675740 0.663185190 0.000494830
0.660985760 0.912915760 0.000683230
0.160852370 0.663137550 0.000387390
0.661208300 0.162634390 0.000834050
0.411272830 0.412776220 0.000543820
0.411145920 0.162868630 0.000957590
0.161115580 0.412810390 0.000655040
0.744573210 0.745965200 0.079765110
0.745037870 0.495731000 0.079622100
0.494694930 0.746319350 0.079546590
0.994689770 0.495954230 0.079507990
0.494816130 0.995876340 0.079917650
0.245209550 0.246456330 0.080187900
0.244729680 0.996683090 0.079555060
0.995406460 0.245993780 0.079954580
0.494927170 0.495823850 0.079322850
0.244445310 0.746149760 0.079286870
0.244801380 0.495788790 0.079339860
0.994548820 0.745853340 0.079510830
0.745041140 0.245584010 0.079748270
0.744487310 0.995942960 0.079979170
0.494678080 0.245982880 0.079913330
0.994800850 0.995863190 0.080065700
0.328634670 0.329267960 0.157849580
0.077924000 0.578846990 0.156714010
0.078606840 0.328953040 0.157801350
0.828186090 0.578481050 0.157300980
0.578039940 0.079025690 0.157870020
0.578063690 0.829180240 0.157638410
0.328035860 0.079533510 0.157798900
0.827887350 0.829660890 0.157421440
0.579033820 0.578899450 0.156845250
0.579256980 0.328498460 0.157015810
0.328492460 0.579433490 0.156347990
0.829731600 0.327720760 0.157300390
0.326966410 0.831321960 0.156675790
0.078213410 0.079433670 0.157828600
0.077871740 0.829682060 0.157294150
0.828451810 0.078945050 0.157837680
0.411704500 0.411889820 0.235217970
0.411646320 0.161134010 0.237173400
0.159349500 0.412741950 0.236331180
0.662045820 0.161628590 0.236793740
0.160916910 0.663993790 0.234597960
0.911116000 0.912488010 0.237052540
0.909695000 0.663282720 0.235616330
0.661333780 0.912379830 0.237043090
0.161363040 0.161813870 0.237180210
0.911221580 0.412080870 0.236788460
0.911765160 0.161810240 0.237178550
0.663956160 0.411919550 0.235399210
0.411377290 0.913097390 0.236824720
0.412024380 0.665740600 0.234289340
0.161466650 0.913036170 0.236789900
0.661695390 0.662634890 0.236742060
0.539561800 0.404059040 0.319627120
0.451457380 0.559752170 0.302822810
0.251481590 0.501899430 0.326577350
0.104334410 0.634529170 0.325187560
0.445436640 0.480639590 0.317740580
0.152014590 0.532588810 0.321926470
0.598362280 0.385952270 0.381396570
0.329693110 0.519051720 0.398396270
0.473806630 0.405624560 0.407531150
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)
0.66094645 0.66312843 0.00062436
0.41115522 0.91306057 0.00045623
0.41111278 0.66315076 0.00053108
0.16087472 0.91318920 0.00068965
0.91101968 0.41293691 0.00067891
0.91131756 0.16276896 0.00096628
0.66123300 0.41290544 0.00065906
0.16121870 0.16316365 0.00080350
0.91091925 0.91306596 0.00082762
0.91067574 0.66318519 0.00049483
0.66098576 0.91291576 0.00068323
0.16085237 0.66313755 0.00038739
0.66120830 0.16263439 0.00083405
0.41127283 0.41277622 0.00054382
0.41114592 0.16286863 0.00095759
0.16111558 0.41281039 0.00065504
0.74457321 0.74596520 0.07976511
0.74503787 0.49573100 0.07962210
0.49469493 0.74631935 0.07954659
0.99468977 0.49595423 0.07950799
0.49481613 0.99587634 0.07991765
0.24520955 0.24645633 0.08018790
0.24472968 0.99668309 0.07955506
0.99540646 0.24599378 0.07995458
0.49492717 0.49582385 0.07932285
0.24444531 0.74614976 0.07928687
0.24480138 0.49578879 0.07933986
0.99454882 0.74585334 0.07951083
0.74504114 0.24558401 0.07974827
0.74448731 0.99594296 0.07997917
0.49467808 0.24598288 0.07991333
0.99480085 0.99586319 0.08006570
0.32863467 0.32926796 0.15784958
0.07792400 0.57884699 0.15671401
0.07860684 0.32895304 0.15780135
0.82818609 0.57848105 0.15730098
0.57803994 0.07902569 0.15787002
0.57806369 0.82918024 0.15763841
0.32803586 0.07953351 0.15779890
0.82788735 0.82966089 0.15742144
0.57903382 0.57889945 0.15684525
0.57925698 0.32849846 0.15701581
0.32849246 0.57943349 0.15634799
0.82973160 0.32772076 0.15730039
0.32696641 0.83132196 0.15667579
0.07821341 0.07943367 0.15782860
0.07787174 0.82968206 0.15729415
0.82845181 0.07894505 0.15783768
0.41170450 0.41188982 0.23521797
0.41164632 0.16113401 0.23717340
0.15934950 0.41274195 0.23633118
0.66204582 0.16162859 0.23679374
0.16091691 0.66399379 0.23459796
0.91111600 0.91248801 0.23705254
0.90969500 0.66328272 0.23561633
0.66133378 0.91237983 0.23704309
0.16136304 0.16181387 0.23718021
0.91122158 0.41208087 0.23678846
0.91176516 0.16181024 0.23717855
0.66395616 0.41191955 0.23539921
0.41137729 0.91309739 0.23682472
0.41202438 0.66574060 0.23428934
0.16146665 0.91303617 0.23678990
0.66169539 0.66263489 0.23674206
0.53956180 0.40405904 0.31962712
0.45145738 0.55975217 0.30282281
0.25148159 0.50189943 0.32657735
0.10433441 0.63452917 0.32518756
0.44543664 0.48063959 0.31774058
0.15201459 0.53258881 0.32192647
0.59836228 0.38595227 0.38139657
0.32969311 0.51905172 0.39839627
0.47380663 0.40562456 0.40753115
position of ions in cartesian coordinates (Angst):
11.00386550 6.36705182 0.01813916
9.61994147 8.76678439 0.01325458
8.23410857 6.36726623 0.01542915
6.84581985 8.76801944 0.02003600
12.38947818 3.96482881 0.01972397
11.00598739 1.56283211 0.02807276
9.61994399 3.96452665 0.01914728
2.69190490 1.56662174 0.02334361
15.16080476 8.76683614 0.02404436
13.77290361 6.36759681 0.01437600
12.38898473 8.76539399 0.01984948
5.45942341 6.36713939 0.01125461
8.23230526 1.56154003 0.02423116
6.84794446 3.96328594 0.01579928
5.46118736 1.56378910 0.02782030
4.07466567 3.96361403 0.01903049
12.39022839 7.16241210 2.31736881
11.00821942 4.75977929 2.31321402
9.62181631 7.16581248 2.31102028
13.77732233 4.76192264 2.30989885
11.00656657 9.56194303 2.32180047
4.08483173 2.36635945 2.32965188
8.23835549 9.56968907 2.31126635
12.39962512 2.36191826 2.32287337
8.23578202 4.76067079 2.30452009
6.84638389 7.16418416 2.30347478
5.46246825 4.76033416 2.30501427
15.16106269 7.16133807 2.30998136
9.62157852 2.35798384 2.31687957
13.77501507 9.56258268 2.32358777
6.84803963 2.36181360 2.32167496
16.54977385 9.56181677 2.32610167
5.46881970 3.16147834 4.58591098
4.07274448 5.55782050 4.55291993
2.69504062 3.15845462 4.58450978
12.38879607 5.55430692 4.56997282
6.84674544 0.75876805 4.58650481
11.00545249 7.96140434 4.57977598
4.07779049 0.76364390 4.58443860
13.77788668 7.96601932 4.57347248
9.62878935 5.55832420 4.55673277
8.24317830 3.15408995 4.56168795
6.85402297 5.56345180 4.54228616
11.01585402 3.14662284 4.56995568
8.23343478 7.98196814 4.55180955
1.30748072 0.76268528 4.58530146
5.46265658 7.96622258 4.56977439
9.62258958 0.75799378 4.58556525
6.84781663 3.95477514 6.83364929
5.45711947 1.54713408 6.89045925
4.05470592 3.96295690 6.86599072
8.23601516 1.55188281 6.87942921
5.46488548 6.37536061 6.81563650
15.15978227 8.76128693 6.88694797
13.76257089 6.36853325 6.84522261
12.38987229 8.76024824 6.88667343
2.68602274 1.55366178 6.89065709
12.38697121 3.95660951 6.87927581
11.00563527 1.55362693 6.89060887
9.64467016 3.95506059 6.83891475
9.62260764 8.76713792 6.88032925
8.25857204 6.39213267 6.80667035
6.85153421 8.76655011 6.87931765
11.00943301 6.36231308 6.87792778
8.22194809 3.87958762 9.28593866
8.10822024 5.37448089 8.79773293
5.57040509 4.81900570 9.48785960
4.67422538 6.09245499 9.44748285
7.60291233 4.61487857 9.23113012
4.63774951 5.11367090 9.35274032
8.77348912 3.70573481 11.08049015
6.53261118 4.98369403 11.57437243
7.50160553 3.89461902 11.83976273
--------------------------------------------------------------------------------------------------------
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 4622 (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) : 0.4221227E+04 (-0.2538161E+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] -14401.526025
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005134 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741525
Ewald energy TEWEN = 352739.57809966
-Hartree energ DENC = -403229.44386343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.35494306
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00068882
eigenvalues EBANDS = 2470.27683085
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4221.22667123 eV
energy without entropy = 4221.22598241 energy(sigma->0) = 4221.22644162
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10984
total energy-change (2. order) :-0.4324828E+04 (-0.3923527E+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] -14401.526025
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005134 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741525
Ewald energy TEWEN = 352739.57809966
-Hartree energ DENC = -403229.44386343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.35494306
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00466187
eigenvalues EBANDS = -1854.54571534
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -103.60122564 eV
energy without entropy = -103.59656377 energy(sigma->0) = -103.59967169
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10248
total energy-change (2. order) :-0.3235485E+03 (-0.3019865E+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] -14401.526025
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005134 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741525
Ewald energy TEWEN = 352739.57809966
-Hartree energ DENC = -403229.44386343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.35494306
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00978828
eigenvalues EBANDS = -2178.10862792
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.14968808 eV
energy without entropy = -427.15947635 energy(sigma->0) = -427.15295084
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10768
total energy-change (2. order) :-0.8496106E+01 (-0.8392572E+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] -14401.526025
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005134 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741525
Ewald energy TEWEN = 352739.57809966
-Hartree energ DENC = -403229.44386343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.35494306
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01101476
eigenvalues EBANDS = -2186.60596066
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.64579433 eV
energy without entropy = -435.65680909 energy(sigma->0) = -435.64946592
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11112
total energy-change (2. order) :-0.2945096E+00 (-0.2937164E+00)
number of electron 674.0000010 magnetization 69.8706653
augmentation part 188.3091098 magnetization 53.6354748
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem
Tr[quadrupol] -14401.526025
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005134 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98328E+01 rms(broyden)= 0.98324E+01
rms(prec ) = 0.99106E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741525
Ewald energy TEWEN = 352739.57809966
-Hartree energ DENC = -403229.44386343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.35494306
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01108712
eigenvalues EBANDS = -2186.90054265
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.94030397 eV
energy without entropy = -435.95139108 energy(sigma->0) = -435.94399967
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9702
total energy-change (2. order) : 0.4606710E+02 (-0.1114146E+02)
number of electron 674.0000010 magnetization 67.3056586
augmentation part 199.4065965 magnetization 50.6948346
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.872322 electrons x Angstroem
Tr[quadrupol] -14388.326118
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.022261 eV
added-field ion interaction 9.933958 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73425E+01 rms(broyden)= 0.73418E+01
rms(prec ) = 0.79240E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8727
0.8727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.56397841
Ewald energy TEWEN = 352739.57809966
-Hartree energ DENC = -402386.14580515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.76509653
PAW double counting = 51972.44107745 -50264.38908293
entropy T*S EENTRO = 0.00598774
eigenvalues EBANDS = -2908.64319377
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.87320874 eV
energy without entropy = -389.87919648 energy(sigma->0) = -389.87520465
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11330
total energy-change (2. order) :-0.4194022E+03 (-0.4402872E+02)
number of electron 674.0000009 magnetization 65.8551685
augmentation part 181.6669953 magnetization 45.2724857
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -6.581573 electrons x Angstroem
Tr[quadrupol] -14408.570467
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.267236 eV
added-field ion interaction -74.950576 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15033E+02 rms(broyden)= 0.15033E+02
rms(prec ) = 0.20334E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5823
1.0253 0.1392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1277.43446979
Ewald energy TEWEN = 352739.57809966
-Hartree energ DENC = -403177.63101666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.54114759
PAW double counting = 55570.14029449 -53892.67907905
entropy T*S EENTRO = 0.00401841
eigenvalues EBANDS = -2412.61393795
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -809.27537041 eV
energy without entropy = -809.27938881 energy(sigma->0) = -809.27670988
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9957
total energy-change (2. order) : 0.3172968E+03 (-0.1075429E+02)
number of electron 674.0000010 magnetization 62.9270935
augmentation part 195.6051304 magnetization 50.9928618
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 1.624713 electrons x Angstroem
Tr[quadrupol] -14404.707322
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.077224 eV
added-field ion interaction 37.892201 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90253E+01 rms(broyden)= 0.90249E+01
rms(prec ) = 0.10110E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6117
1.3593 0.3181 0.1577
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1391.46725861
Ewald energy TEWEN = 352739.57809966
-Hartree energ DENC = -402985.55891348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.13222345
PAW double counting = 57432.94814204 -55779.40512135
entropy T*S EENTRO = -0.00678567
eigenvalues EBANDS = -2377.08408159
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -491.97854501 eV
energy without entropy = -491.97175934 energy(sigma->0) = -491.97628312
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10160
total energy-change (2. order) : 0.6551491E+02 (-0.6528793E+01)
number of electron 674.0000010 magnetization 60.0011313
augmentation part 199.5397449 magnetization 50.0777855
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.917966 electrons x Angstroem
Tr[quadrupol] -14385.565504
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.024652 eV
added-field ion interaction -26.886857 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61008E+01 rms(broyden)= 0.61005E+01
rms(prec ) = 0.83794E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7132
1.6904 0.6874 0.3562 0.1189
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.74077280
Ewald energy TEWEN = 352739.57809966
-Hartree energ DENC = -402375.30551453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.70838931
PAW double counting = 60238.34706766 -58615.85024412
entropy T*S EENTRO = -0.00654233
eigenvalues EBANDS = -2830.62629809
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.46363632 eV
energy without entropy = -426.45709399 energy(sigma->0) = -426.46145554
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10319
total energy-change (2. order) : 0.5283255E+02 (-0.3732010E+01)
number of electron 674.0000010 magnetization 57.7657310
augmentation part 200.0549962 magnetization 41.6929096
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -1.880569 electrons x Angstroem
Tr[quadrupol] -14409.857645
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.103461 eV
added-field ion interaction -83.135559 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28956E+01 rms(broyden)= 0.28954E+01
rms(prec ) = 0.39217E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7210
1.8534 0.6448 0.6448 0.3409 0.1210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1270.41326155
Ewald energy TEWEN = 352739.57809966
-Hartree energ DENC = -402998.51973980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.25339021
PAW double counting = 60837.84663713 -59210.01599752
entropy T*S EENTRO = 0.01423794
eigenvalues EBANDS = -2108.15161003
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.63108754 eV
energy without entropy = -373.64532548 energy(sigma->0) = -373.63583352
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10419
total energy-change (2. order) :-0.1266950E+02 (-0.1789747E+01)
number of electron 674.0000010 magnetization 56.4418798
augmentation part 200.6721583 magnetization 40.5551705
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.068831 electrons x Angstroem
Tr[quadrupol] -14415.482453
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000139 eV
added-field ion interaction 2.632140 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41778E+01 rms(broyden)= 0.41772E+01
rms(prec ) = 0.55660E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7032
2.1375 0.7005 0.4825 0.4825 0.1213 0.2948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.28428259
Ewald energy TEWEN = 352739.57809966
-Hartree energ DENC = -403032.97365478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.78543233
PAW double counting = 61493.63787639 -59870.72605477
entropy T*S EENTRO = -0.01862473
eigenvalues EBANDS = -2164.81857299
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.30058298 eV
energy without entropy = -386.28195825 energy(sigma->0) = -386.29437474
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9942
total energy-change (2. order) : 0.1253419E+02 (-0.4798615E+00)
number of electron 674.0000010 magnetization 55.2853466
augmentation part 200.8406313 magnetization 39.8794569
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.127016 electrons x Angstroem
Tr[quadrupol] -14410.333823
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000472 eV
added-field ion interaction 4.478172 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24514E+01 rms(broyden)= 0.24513E+01
rms(prec ) = 0.30588E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6690
2.0391 0.5465 0.5465 0.5749 0.5749 0.1213 0.2796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.12998135
Ewald energy TEWEN = 352739.57809966
-Hartree energ DENC = -402932.69216829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.03701478
PAW double counting = 62003.88419839 -60387.27992685
entropy T*S EENTRO = -0.01037306
eigenvalues EBANDS = -2247.36385064
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.76639135 eV
energy without entropy = -373.75601829 energy(sigma->0) = -373.76293366
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10192
total energy-change (2. order) : 0.1955558E+01 (-0.2074815E+00)
number of electron 674.0000010 magnetization 54.1647394
augmentation part 201.1317284 magnetization 38.1267956
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.348661 electrons x Angstroem
Tr[quadrupol] -14404.952686
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003556 eV
added-field ion interaction 14.373237 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15496E+01 rms(broyden)= 0.15495E+01
rms(prec ) = 0.18729E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6499
2.0777 0.6720 0.6720 0.5588 0.1213 0.4094 0.4094 0.2783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.02196229
Ewald energy TEWEN = 352739.57809966
-Hartree energ DENC = -402799.98252884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.60273480
PAW double counting = 61794.26357731 -60175.62999228
entropy T*S EENTRO = -0.00480917
eigenvalues EBANDS = -2389.61051021
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.81083312 eV
energy without entropy = -371.80602395 energy(sigma->0) = -371.80923006
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10215
total energy-change (2. order) :-0.3156516E+01 (-0.1326916E+00)
number of electron 674.0000010 magnetization 51.9458302
augmentation part 201.0350315 magnetization 36.1150502
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.390875 electrons x Angstroem
Tr[quadrupol] -14401.706436
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004470 eV
added-field ion interaction 12.614794 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12576E+01 rms(broyden)= 0.12576E+01
rms(prec ) = 0.13351E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6665
2.1250 0.8689 0.8689 0.5765 0.4542 0.4542 0.1213 0.2990 0.2306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.26260540
Ewald energy TEWEN = 352739.57809966
-Hartree energ DENC = -402747.30293580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.34576603
PAW double counting = 61885.12514545 -60267.13965091
entropy T*S EENTRO = -0.00895570
eigenvalues EBANDS = -2439.77805697
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.96734953 eV
energy without entropy = -374.95839383 energy(sigma->0) = -374.96436429
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10611
total energy-change (2. order) :-0.6797669E+01 (-0.1530472E+00)
number of electron 674.0000010 magnetization 49.6673643
augmentation part 201.0020212 magnetization 34.4466684
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.362094 electrons x Angstroem
Tr[quadrupol] -14398.945554
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003836 eV
added-field ion interaction 21.409069 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15455E+01 rms(broyden)= 0.15454E+01
rms(prec ) = 0.18765E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6790
2.0083 0.8800 0.8800 0.6804 0.6804 0.5293 0.5293 0.1213 0.2652 0.2161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.05751515
Ewald energy TEWEN = 352739.57809966
-Hartree energ DENC = -402699.47265904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.04925768
PAW double counting = 62035.22009492 -60417.90977745
entropy T*S EENTRO = -0.01569639
eigenvalues EBANDS = -2498.22248598
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.76501813 eV
energy without entropy = -381.74932174 energy(sigma->0) = -381.75978600
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10998
total energy-change (2. order) :-0.4133180E+01 (-0.2087210E+00)
number of electron 674.0000010 magnetization 47.6908524
augmentation part 200.5030428 magnetization 32.0779968
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.185804 electrons x Angstroem
Tr[quadrupol] -14400.818318
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001010 eV
added-field ion interaction 12.648893 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12442E+01 rms(broyden)= 0.12442E+01
rms(prec ) = 0.15310E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6886
1.9628 1.1541 0.8472 0.8472 0.7021 0.7021 0.1213 0.3738 0.3738 0.2889
0.2017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.30016459
Ewald energy TEWEN = 352739.57809966
-Hartree energ DENC = -402773.13002704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.52550562
PAW double counting = 61955.18512776 -60334.87522749
entropy T*S EENTRO = -0.00476900
eigenvalues EBANDS = -2420.42770519
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.89819778 eV
energy without entropy = -385.89342878 energy(sigma->0) = -385.89660811
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10714
total energy-change (2. order) :-0.2918028E+01 (-0.1303999E+00)
number of electron 674.0000010 magnetization 45.2082568
augmentation part 200.1540251 magnetization 30.1393717
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.122903 electrons x Angstroem
Tr[quadrupol] -14402.726430
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000442 eV
added-field ion interaction 4.333163 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86541E+00 rms(broyden)= 0.86539E+00
rms(prec ) = 0.10187E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7218
2.1005 1.6632 1.0209 0.6792 0.6792 0.8121 0.4182 0.4182 0.1213 0.2901
0.2590 0.1997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.98500243
Ewald energy TEWEN = 352739.57809966
-Hartree energ DENC = -402839.47039383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.26116632
PAW double counting = 61911.38030496 -60289.65201916
entropy T*S EENTRO = -0.00527458
eigenvalues EBANDS = -2347.84374531
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.81622620 eV
energy without entropy = -388.81095162 energy(sigma->0) = -388.81446801
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10754
total energy-change (2. order) :-0.3893691E+01 (-0.9405778E-01)
number of electron 674.0000010 magnetization 42.9794772
augmentation part 200.1580433 magnetization 28.6429068
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.077365 electrons x Angstroem
Tr[quadrupol] -14403.034308
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000175 eV
added-field ion interaction 4.112593 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82521E+00 rms(broyden)= 0.82519E+00
rms(prec ) = 0.10044E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7285
2.0991 2.0991 1.0052 0.7093 0.7093 0.7213 0.4656 0.4656 0.1213 0.3238
0.2764 0.2764 0.1982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.76469961
Ewald energy TEWEN = 352739.57809966
-Hartree energ DENC = -402845.23226168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.40694270
PAW double counting = 61904.96814845 -60283.65677361
entropy T*S EENTRO = -0.00705158
eigenvalues EBANDS = -2342.48235454
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.70991768 eV
energy without entropy = -392.70286610 energy(sigma->0) = -392.70756715
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10917
total energy-change (2. order) :-0.2631448E+01 (-0.7709659E-01)
number of electron 674.0000010 magnetization 40.8781620
augmentation part 200.2843135 magnetization 27.4441347
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.124719 electrons x Angstroem
Tr[quadrupol] -14402.585564
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000455 eV
added-field ion interaction 7.002016 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72245E+00 rms(broyden)= 0.72244E+00
rms(prec ) = 0.85542E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7345
2.2156 2.2156 0.7871 0.7871 0.8018 0.8018 0.5411 0.5411 0.1213 0.3780
0.3780 0.2815 0.2347 0.1982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.65384208
Ewald energy TEWEN = 352739.57809966
-Hartree energ DENC = -402824.28750318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.44111499
PAW double counting = 61843.69896739 -60222.55792425
entropy T*S EENTRO = -0.01011679
eigenvalues EBANDS = -2366.80847901
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.34136579 eV
energy without entropy = -395.33124900 energy(sigma->0) = -395.33799352
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11095
total energy-change (2. order) :-0.2530234E+01 (-0.6172135E-01)
number of electron 674.0000010 magnetization 39.0104274
augmentation part 200.3858864 magnetization 26.4771689
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.201421 electrons x Angstroem
Tr[quadrupol] -14402.218587
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001187 eV
added-field ion interaction 11.308201 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63429E+00 rms(broyden)= 0.63428E+00
rms(prec ) = 0.69955E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7310
2.3468 2.1322 0.8554 0.8554 0.8485 0.8485 0.5961 0.5961 0.3930 0.3930
0.1213 0.2824 0.2496 0.2496 0.1980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.95929512
Ewald energy TEWEN = 352739.57809966
-Hartree energ DENC = -402804.23507284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.51253260
PAW double counting = 61746.81104669 -60125.23067754
entropy T*S EENTRO = -0.01782498
eigenvalues EBANDS = -2392.19963167
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.87159965 eV
energy without entropy = -397.85377466 energy(sigma->0) = -397.86565799
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10967
total energy-change (2. order) :-0.1832812E+01 (-0.4021752E-01)
number of electron 674.0000010 magnetization 36.1023452
augmentation part 200.4317275 magnetization 24.3608122
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.252827 electrons x Angstroem
Tr[quadrupol] -14401.853384
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001870 eV
added-field ion interaction 14.194257 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61360E+00 rms(broyden)= 0.61360E+00
rms(prec ) = 0.67381E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7751
2.7929 1.9108 1.2914 1.2914 0.7011 0.7011 0.6990 0.6990 0.4536 0.4536
0.1213 0.3430 0.2825 0.2544 0.1973 0.2100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.84466829
Ewald energy TEWEN = 352739.57809966
-Hartree energ DENC = -402790.50772617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.19745871
PAW double counting = 61699.93410782 -60078.21745036
entropy T*S EENTRO = -0.01938931
eigenvalues EBANDS = -2409.46481385
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.70441190 eV
energy without entropy = -399.68502260 energy(sigma->0) = -399.69794880
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11750
total energy-change (2. order) :-0.2444158E+01 (-0.7022744E-01)
number of electron 674.0000010 magnetization 30.0155419
augmentation part 200.4277216 magnetization 19.2155600
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.287922 electrons x Angstroem
Tr[quadrupol] -14401.491949
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002425 eV
added-field ion interaction 14.446440 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70546E+00 rms(broyden)= 0.70546E+00
rms(prec ) = 0.80098E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8890
4.2351 2.2970 1.4687 1.4687 0.7364 0.7364 0.7993 0.5781 0.5781 0.4209
0.4209 0.1213 0.3270 0.2783 0.2492 0.1987 0.1987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.09629656
Ewald energy TEWEN = 352739.57809966
-Hartree energ DENC = -402782.51368466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.49289995
PAW double counting = 61661.33338826 -60039.58549576
entropy T*S EENTRO = -0.01362840
eigenvalues EBANDS = -2418.48707842
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.14856949 eV
energy without entropy = -402.13494109 energy(sigma->0) = -402.14402669
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13166
total energy-change (2. order) :-0.4059073E+01 (-0.2278285E+00)
number of electron 674.0000010 magnetization 25.4974152
augmentation part 200.2485913 magnetization 16.8993429
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.192463 electrons x Angstroem
Tr[quadrupol] -14402.715838
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001084 eV
added-field ion interaction 9.082598 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56070E+00 rms(broyden)= 0.56069E+00
rms(prec ) = 0.60193E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9782
5.9547 2.3233 1.5556 1.5556 0.7613 0.7613 0.7946 0.6181 0.6181 0.4702
0.4197 0.4197 0.1213 0.3099 0.2792 0.2486 0.1997 0.1965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.73379567
Ewald energy TEWEN = 352739.57809966
-Hartree energ DENC = -402807.70659688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.66374657
PAW double counting = 61490.83241221 -59867.63856762
entropy T*S EENTRO = -0.01785826
eigenvalues EBANDS = -2390.60330732
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.20764266 eV
energy without entropy = -406.18978439 energy(sigma->0) = -406.20168990
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12448
total energy-change (2. order) :-0.3282568E+01 (-0.1097725E+00)
number of electron 674.0000010 magnetization 23.5622864
augmentation part 200.1150501 magnetization 16.8360584
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.042851 electrons x Angstroem
Tr[quadrupol] -14404.563699
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000054 eV
added-field ion interaction 2.022175 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49971E+00 rms(broyden)= 0.49969E+00
rms(prec ) = 0.50811E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9643
6.3776 2.3409 1.5851 1.5851 0.7667 0.7667 0.7555 0.6328 0.6328 0.4764
0.4164 0.4164 0.1213 0.2864 0.2864 0.2535 0.2244 0.1977 0.1997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.67440302
Ewald energy TEWEN = 352739.57809966
-Hartree energ DENC = -402840.54600899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.02737977
PAW double counting = 61384.14774239 -59760.21982223
entropy T*S EENTRO = -0.02717281
eigenvalues EBANDS = -2352.07546477
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.49021065 eV
energy without entropy = -409.46303785 energy(sigma->0) = -409.48115305
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10998
total energy-change (2. order) :-0.1519153E+01 (-0.1734894E-01)
number of electron 674.0000010 magnetization 23.1155702
augmentation part 200.0686690 magnetization 17.3308463
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.043145 electrons x Angstroem
Tr[quadrupol] -14405.470225
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000054 eV
added-field ion interaction -2.036051 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48887E+00 rms(broyden)= 0.48887E+00
rms(prec ) = 0.49229E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9175
6.3902 2.3430 1.5863 1.5863 0.7670 0.7670 0.7541 0.6333 0.6333 0.4730
0.4161 0.4161 0.1213 0.2855 0.2855 0.2535 0.2216 0.1980 0.1998 0.0201
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.61617605
Ewald energy TEWEN = 352739.57809966
-Hartree energ DENC = -402856.19502497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.66328163
PAW double counting = 61352.29167634 -59728.22820785
entropy T*S EENTRO = -0.02931626
eigenvalues EBANDS = -2332.65668124
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.00936332 eV
energy without entropy = -410.98004706 energy(sigma->0) = -410.99959123
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10610
total energy-change (2. order) :-0.4444915E+00 (-0.2281752E-02)
number of electron 674.0000010 magnetization 23.0278109
augmentation part 200.0640182 magnetization 17.4748743
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.063459 electrons x Angstroem
Tr[quadrupol] -14405.664371
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000118 eV
added-field ion interaction -2.994726 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49020E+00 rms(broyden)= 0.49020E+00
rms(prec ) = 0.49315E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8984
6.2515 2.3163 1.5721 1.5721 0.7656 0.7656 0.4356 0.7529 0.6317 0.6317
0.4976 0.4186 0.4186 0.1213 0.3135 0.3135 0.2753 0.2469 0.2000 0.1972
0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.65743753
Ewald energy TEWEN = 352739.57809966
-Hartree energ DENC = -402859.21954846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.24395925
PAW double counting = 61345.11502966 -59721.02638642
entropy T*S EENTRO = -0.02938740
eigenvalues EBANDS = -2328.72369196
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.45385482 eV
energy without entropy = -411.42446743 energy(sigma->0) = -411.44405903
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11168
total energy-change (2. order) :-0.5981055E-01 (-0.5391387E-03)
number of electron 674.0000010 magnetization 24.4935925
augmentation part 200.0615408 magnetization 18.9887231
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.066932 electrons x Angstroem
Tr[quadrupol] -14405.701115
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000131 eV
added-field ion interaction -3.158599 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49121E+00 rms(broyden)= 0.49121E+00
rms(prec ) = 0.49426E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8959
6.0963 2.2749 1.5536 1.5536 1.1238 0.7666 0.7666 0.7647 0.6376 0.6376
0.4543 0.4543 0.4168 0.4168 0.1213 0.3489 0.2740 0.2498 0.2498 0.1995
0.1964 0.1523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.49355147
Ewald energy TEWEN = 352739.57809966
-Hartree energ DENC = -402859.76557237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.18864425
PAW double counting = 61343.48002483 -59719.38211025
entropy T*S EENTRO = -0.02932911
eigenvalues EBANDS = -2328.02760716
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.51366537 eV
energy without entropy = -411.48433626 energy(sigma->0) = -411.50388900
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12086
total energy-change (2. order) : 0.3202023E+00 (-0.3486882E-02)
number of electron 674.0000010 magnetization 29.5455586
augmentation part 200.0693744 magnetization 23.1972568
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.035044 electrons x Angstroem
Tr[quadrupol] -14405.188440
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000036 eV
added-field ion interaction -1.653754 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47710E+00 rms(broyden)= 0.47710E+00
rms(prec ) = 0.48060E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9899
5.8879 3.4548 2.2816 1.4877 1.4877 0.8634 0.8634 0.7585 0.7585 0.7692
0.5584 0.5584 0.4152 0.4152 0.4303 0.1213 0.3129 0.2805 0.2620 0.2477
0.1996 0.1966 0.1579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.99849196
Ewald energy TEWEN = 352739.57809966
-Hartree energ DENC = -402854.22113965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.51910229
PAW double counting = 61373.65384352 -59749.73840657
entropy T*S EENTRO = -0.02885503
eigenvalues EBANDS = -2334.90523254
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.19346304 eV
energy without entropy = -411.16460802 energy(sigma->0) = -411.18384470
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16308
total energy-change (2. order) : 0.6696690E+00 (-0.3416422E-01)
number of electron 674.0000010 magnetization 31.9545458
augmentation part 200.0803007 magnetization 22.9032302
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.001409 electrons x Angstroem
Tr[quadrupol] -14404.458508
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.062308 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49830E+00 rms(broyden)= 0.49828E+00
rms(prec ) = 0.52499E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0138
5.7357 4.8589 2.2762 1.4557 1.4557 0.9173 0.9173 0.7534 0.7534 0.6831
0.5680 0.5680 0.4704 0.4148 0.4148 0.1213 0.3041 0.3041 0.2791 0.2791
0.2477 0.1996 0.1966 0.1571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.71458972
Ewald energy TEWEN = 352739.57809966
-Hartree energ DENC = -402854.77309713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.63299775
PAW double counting = 61417.32435040 -59793.49847673
entropy T*S EENTRO = -0.00968187
eigenvalues EBANDS = -2336.44320919
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.52379407 eV
energy without entropy = -410.51411220 energy(sigma->0) = -410.52056678
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13781
total energy-change (2. order) : 0.1043084E+00 (-0.6350299E-02)
number of electron 674.0000010 magnetization 26.7929872
augmentation part 200.0880673 magnetization 17.0210663
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.055834 electrons x Angstroem
Tr[quadrupol] -14403.862415
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000091 eV
added-field ion interaction 2.468293 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55583E+00 rms(broyden)= 0.55583E+00
rms(prec ) = 0.58538E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9398
6.0987 3.0442 2.2200 1.4707 1.4707 0.9173 0.9173 0.7558 0.7558 0.5594
0.7393 0.5644 0.5644 0.4791 0.4161 0.4161 0.1213 0.3220 0.3220 0.2757
0.2640 0.2477 0.1996 0.1966 0.1571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.12048371
Ewald energy TEWEN = 352739.57809966
-Hartree energ DENC = -402847.83290663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.86279477
PAW double counting = 61447.90439798 -59824.28818550
entropy T*S EENTRO = -0.01247435
eigenvalues EBANDS = -2345.70232865
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.41948571 eV
energy without entropy = -410.40701135 energy(sigma->0) = -410.41532759
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15240
total energy-change (2. order) :-0.9954138E+00 (-0.2264298E-01)
number of electron 674.0000010 magnetization 20.5580929
augmentation part 200.0449798 magnetization 12.4988662
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.081848 electrons x Angstroem
Tr[quadrupol] -14405.763249
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000196 eV
added-field ion interaction -3.129902 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50161E+00 rms(broyden)= 0.50160E+00
rms(prec ) = 0.54473E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9817
7.1544 2.0261 2.0261 2.1707 1.5218 1.5218 0.9752 0.9752 0.7547 0.7547
0.6452 0.5833 0.5833 0.5074 0.4217 0.4217 0.4270 0.1213 0.3213 0.2854
0.2854 0.2481 0.2399 0.1996 0.1966 0.1572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.52218390
Ewald energy TEWEN = 352739.57809966
-Hartree energ DENC = -402874.10842971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.67600616
PAW double counting = 61401.45886931 -59777.59236263
entropy T*S EENTRO = -0.01374339
eigenvalues EBANDS = -2313.88615610
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.41489948 eV
energy without entropy = -411.40115610 energy(sigma->0) = -411.41031835
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16166
total energy-change (2. order) :-0.8762699E+00 (-0.3903591E-01)
number of electron 674.0000010 magnetization 20.3154698
augmentation part 199.5328712 magnetization 14.6921749
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.275289 electrons x Angstroem
Tr[quadrupol] -14408.297229
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002217 eV
added-field ion interaction -9.705830 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80144E+00 rms(broyden)= 0.80053E+00
rms(prec ) = 0.86409E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9459
7.1586 2.0287 2.0287 2.1717 1.5229 1.5229 0.9743 0.9743 0.7547 0.7547
0.6484 0.5833 0.5833 0.5039 0.4217 0.4217 0.4282 0.1213 0.3213 0.2854
0.2854 0.2481 0.2400 0.1996 0.1966 0.1572 0.0016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.94423410
Ewald energy TEWEN = 352739.57809966
-Hartree energ DENC = -402906.45833328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.74300155
PAW double counting = 61355.61337451 -59731.67051563
entropy T*S EENTRO = -0.02469204
eigenvalues EBANDS = -2274.96697155
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.29116937 eV
energy without entropy = -412.26647733 energy(sigma->0) = -412.28293869
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11314
total energy-change (2. order) : 0.2506156E+00 (-0.1897900E-02)
number of electron 674.0000010 magnetization 19.7510625
augmentation part 199.5933446 magnetization 14.1887509
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.278253 electrons x Angstroem
Tr[quadrupol] -14408.299777
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002265 eV
added-field ion interaction -9.810315 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76606E+00 rms(broyden)= 0.76603E+00
rms(prec ) = 0.81882E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9328
7.4319 2.1251 2.1251 2.1316 1.4700 1.4700 1.0024 1.0024 0.7536 0.7536
0.5781 0.5781 0.6376 0.4241 0.4241 0.4515 0.4515 0.1213 0.3215 0.2810
0.2810 0.2477 0.2367 0.1996 0.1966 0.1572 0.1326 0.1326
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.83970140
Ewald energy TEWEN = 352739.57809966
-Hartree energ DENC = -402905.36130575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.96594114
PAW double counting = 61351.70420062 -59727.76624904
entropy T*S EENTRO = -0.02464540
eigenvalues EBANDS = -2275.92692974
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.04055380 eV
energy without entropy = -412.01590840 energy(sigma->0) = -412.03233867
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12326
total energy-change (2. order) :-0.4921590E+00 (-0.5092705E-02)
number of electron 674.0000010 magnetization 11.8876463
augmentation part 199.3263545 magnetization 7.0722684
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.305254 electrons x Angstroem
Tr[quadrupol] -14408.755810
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002726 eV
added-field ion interaction -10.762296 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90472E+00 rms(broyden)= 0.90445E+00
rms(prec ) = 0.10075E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0177
8.8498 2.8450 2.8450 2.1438 1.4368 1.4368 1.0216 1.0216 0.7523 0.7523
0.5815 0.5815 0.5870 0.5870 0.4213 0.4213 0.3835 0.3835 0.1213 0.3416
0.3253 0.2738 0.2696 0.2477 0.1996 0.1966 0.2249 0.1572 0.1038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.88725953
Ewald energy TEWEN = 352739.57809966
-Hartree energ DENC = -402916.89310542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.79806447
PAW double counting = 61351.61057474 -59727.67833045
entropy T*S EENTRO = -0.02707031
eigenvalues EBANDS = -2263.75883830
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.53271277 eV
energy without entropy = -412.50564246 energy(sigma->0) = -412.52368934
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16720
total energy-change (2. order) :-0.1364328E+01 (-0.4997390E-01)
number of electron 674.0000010 magnetization 6.7710248
augmentation part 199.5680282 magnetization 4.3356539
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.478877 electrons x Angstroem
Tr[quadrupol] -14410.084497
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006709 eV
added-field ion interaction -32.600277 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71291E+00 rms(broyden)= 0.71263E+00
rms(prec ) = 0.78820E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0879
10.5350 3.3302 3.3302 2.0792 1.3627 1.3627 1.0316 1.0316 0.7425 0.7425
0.6293 0.6293 0.5505 0.5505 0.5679 0.5679 0.4251 0.4251 0.1213 0.3652
0.3336 0.2959 0.2829 0.2497 0.2465 0.1996 0.1966 0.1572 0.1626 0.1319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.04529551
Ewald energy TEWEN = 352739.57809966
-Hartree energ DENC = -402928.39515281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.63004451
PAW double counting = 61257.12412055 -59633.05316230
entropy T*S EENTRO = 0.00534688
eigenvalues EBANDS = -2230.78226652
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.89704120 eV
energy without entropy = -413.90238808 energy(sigma->0) = -413.89882349
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15907
total energy-change (2. order) :-0.9430752E+00 (-0.1829896E-01)
number of electron 674.0000010 magnetization 4.3431618
augmentation part 199.5905672 magnetization 2.6908428
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.568068 electrons x Angstroem
Tr[quadrupol] -14410.900953
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009441 eV
added-field ion interaction -47.146563 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58188E+00 rms(broyden)= 0.58186E+00
rms(prec ) = 0.66554E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1059
11.5850 3.4079 3.4079 2.0540 1.3794 1.3794 0.9855 0.9855 0.7631 0.7631
0.7549 0.7549 0.6018 0.5178 0.5178 0.4739 0.4487 0.4487 0.3252 0.3252
0.1213 0.3261 0.3121 0.2726 0.2647 0.2468 0.1996 0.1966 0.1849 0.1572
0.1225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1306.49627781
Ewald energy TEWEN = 352739.57809966
-Hartree energ DENC = -402939.01336446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.74761535
PAW double counting = 61248.88741068 -59625.19898757
entropy T*S EENTRO = 0.01874708
eigenvalues EBANDS = -2205.30654831
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.84011644 eV
energy without entropy = -414.85886352 energy(sigma->0) = -414.84636547
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14596
total energy-change (2. order) :-0.4147533E+00 (-0.6844485E-02)
number of electron 674.0000010 magnetization 3.3660939
augmentation part 199.6273129 magnetization 2.1137617
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.606421 electrons x Angstroem
Tr[quadrupol] -14411.133749
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010758 eV
added-field ion interaction -53.948363 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55516E+00 rms(broyden)= 0.55515E+00
rms(prec ) = 0.64035E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1314
12.7159 3.3671 3.3671 1.9937 1.5069 1.5069 0.8996 0.8996 0.9501 0.9501
0.7607 0.7607 0.6251 0.5131 0.5131 0.4965 0.4357 0.4357 0.4327 0.4327
0.1213 0.3370 0.3140 0.2780 0.2640 0.2469 0.2346 0.1996 0.1966 0.1572
0.1668 0.1255
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1299.69315977
Ewald energy TEWEN = 352739.57809966
-Hartree energ DENC = -402939.03083397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.30030499
PAW double counting = 61253.18458150 -59629.78214995
entropy T*S EENTRO = 0.01506798
eigenvalues EBANDS = -2198.16373299
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.25486971 eV
energy without entropy = -415.26993769 energy(sigma->0) = -415.25989237
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13890
total energy-change (2. order) :-0.1041542E+00 (-0.4273128E-02)
number of electron 674.0000010 magnetization 3.8002936
augmentation part 199.6524504 magnetization 2.7555273
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.643949 electrons x Angstroem
Tr[quadrupol] -14411.222035
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012131 eV
added-field ion interaction -57.286907 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52603E+00 rms(broyden)= 0.52602E+00
rms(prec ) = 0.60408E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1871
14.4086 3.4582 3.4582 1.7879 1.7574 1.7574 0.9932 0.9932 1.0151 1.0151
0.7574 0.7574 0.5734 0.5734 0.5517 0.5517 0.4943 0.4943 0.4207 0.4207
0.3482 0.3482 0.1213 0.3046 0.2802 0.2521 0.2466 0.1996 0.1966 0.1879
0.1572 0.1696 0.1247
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1296.35324329
Ewald energy TEWEN = 352739.57809966
-Hartree energ DENC = -402934.80031512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.10888027
PAW double counting = 61266.97781684 -59643.86671882
entropy T*S EENTRO = 0.01584289
eigenvalues EBANDS = -2198.67650621
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.35902388 eV
energy without entropy = -415.37486677 energy(sigma->0) = -415.36430484
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14581
total energy-change (2. order) :-0.2088575E+00 (-0.6230417E-02)
number of electron 674.0000010 magnetization 4.1597176
augmentation part 199.6911739 magnetization 3.1137417
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.640808 electrons x Angstroem
Tr[quadrupol] -14410.881005
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012013 eV
added-field ion interaction -57.007484 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45913E+00 rms(broyden)= 0.45913E+00
rms(prec ) = 0.53006E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2629
16.9474 3.5151 3.5151 2.1602 2.1602 1.4001 1.1234 1.1234 0.9667 0.9667
0.7527 0.7527 0.6272 0.5883 0.5883 0.5740 0.5740 0.4525 0.4525 0.4028
0.4028 0.3729 0.1213 0.3124 0.2832 0.2761 0.2466 0.2524 0.1996 0.1966
0.1826 0.1572 0.1658 0.1248
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1296.63278415
Ewald energy TEWEN = 352739.57809966
-Hartree energ DENC = -402920.12936799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.66550264
PAW double counting = 61312.84639972 -59690.35900864
entropy T*S EENTRO = 0.01578623
eigenvalues EBANDS = -2212.76871047
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.56788139 eV
energy without entropy = -415.58366762 energy(sigma->0) = -415.57314347
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14287
total energy-change (2. order) : 0.4856721E-01 (-0.8817696E-02)
number of electron 674.0000010 magnetization 3.0714959
augmentation part 199.7275736 magnetization 1.9789723
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.599528 electrons x Angstroem
Tr[quadrupol] -14410.347675
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010515 eV
added-field ion interaction -51.546405 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43649E+00 rms(broyden)= 0.43649E+00
rms(prec ) = 0.50285E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3143
19.6461 3.2311 3.2311 2.3362 2.3362 1.3360 1.2205 1.2205 0.9300 0.9300
0.7565 0.7565 0.6830 0.6830 0.6502 0.5455 0.5455 0.4670 0.4670 0.4112
0.4112 0.3718 0.1213 0.3256 0.3118 0.2789 0.2748 0.2505 0.2465 0.1996
0.1966 0.1803 0.1572 0.1673 0.1247
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1302.09536121
Ewald energy TEWEN = 352739.57809966
-Hartree energ DENC = -402895.43362278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.38823896
PAW double counting = 61342.85250327 -59720.87604205
entropy T*S EENTRO = 0.01565716
eigenvalues EBANDS = -2242.09014292
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.51931418 eV
energy without entropy = -415.53497134 energy(sigma->0) = -415.52453323
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12852
total energy-change (2. order) : 0.2319229E+00 (-0.3518923E-02)
number of electron 674.0000010 magnetization 2.2235353
augmentation part 199.7523853 magnetization 1.2641171
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.580965 electrons x Angstroem
Tr[quadrupol] -14410.240181
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009874 eV
added-field ion interaction -48.216951 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42668E+00 rms(broyden)= 0.42668E+00
rms(prec ) = 0.49105E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3329
21.2265 2.9924 2.9924 2.4297 2.4297 1.3836 1.2692 1.2692 0.9621 0.9621
0.7613 0.7613 0.7525 0.7525 0.5908 0.5332 0.5332 0.5092 0.5092 0.4151
0.4151 0.3646 0.3646 0.3330 0.1213 0.2991 0.2803 0.2515 0.2463 0.2463
0.1996 0.1966 0.1804 0.1572 0.1668 0.1248
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1305.42545688
Ewald energy TEWEN = 352739.57809966
-Hartree energ DENC = -402881.01545817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.39196453
PAW double counting = 61338.84109486 -59717.00871258
entropy T*S EENTRO = 0.01444926
eigenvalues EBANDS = -2259.46491900
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.28739125 eV
energy without entropy = -415.30184050 energy(sigma->0) = -415.29220766
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11329
total energy-change (2. order) : 0.1213658E+00 (-0.1075628E-02)
number of electron 674.0000010 magnetization 2.1647206
augmentation part 199.7658719 magnetization 1.2930388
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.551966 electrons x Angstroem
Tr[quadrupol] -14410.162528
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008913 eV
added-field ion interaction -42.516502 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41689E+00 rms(broyden)= 0.41689E+00
rms(prec ) = 0.47996E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3184
21.4262 2.9822 2.9822 2.4823 2.4823 1.4401 1.2680 1.2680 0.9907 0.9907
0.7622 0.7622 0.7894 0.7894 0.5401 0.5401 0.5243 0.5243 0.5055 0.4244
0.4244 0.3903 0.3903 0.3636 0.3090 0.1213 0.2839 0.2744 0.2524 0.2467
0.2237 0.1996 0.1966 0.1803 0.1572 0.1670 0.1248
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1311.12686648
Ewald energy TEWEN = 352739.57809966
-Hartree energ DENC = -402867.78994418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.33860291
PAW double counting = 61334.37422890 -59712.57935856
entropy T*S EENTRO = 0.01368541
eigenvalues EBANDS = -2278.17883941
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.16602548 eV
energy without entropy = -415.17971089 energy(sigma->0) = -415.17058728
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10862
total energy-change (2. order) : 0.4059171E-01 (-0.7650204E-03)
number of electron 674.0000010 magnetization 2.5315566
augmentation part 199.7760230 magnetization 1.6518952
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.511850 electrons x Angstroem
Tr[quadrupol] -14409.923212
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007664 eV
added-field ion interaction -36.372146 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40100E+00 rms(broyden)= 0.40100E+00
rms(prec ) = 0.46314E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3023
21.1695 3.0849 3.0849 2.5184 2.5184 1.5011 1.2376 1.2376 1.0443 1.0443
0.7638 0.7638 0.8156 0.8156 0.6109 0.6109 0.5346 0.5346 0.4771 0.4771
0.4793 0.4068 0.4068 0.3766 0.3155 0.1213 0.2920 0.2788 0.2621 0.2465
0.2496 0.1996 0.1966 0.1572 0.1847 0.1788 0.1669 0.1248
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.27247121
Ewald energy TEWEN = 352739.57809966
-Hartree energ DENC = -402854.03296362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.25101174
PAW double counting = 61337.15747660 -59715.39014463
entropy T*S EENTRO = 0.01310544
eigenvalues EBANDS = -2297.92512348
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.12543377 eV
energy without entropy = -415.13853921 energy(sigma->0) = -415.12980225
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11969
total energy-change (2. order) : 0.3859209E-01 (-0.1844444E-02)
number of electron 674.0000010 magnetization 2.8579559
augmentation part 199.7900525 magnetization 1.9107247
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.440976 electrons x Angstroem
Tr[quadrupol] -14409.273852
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005689 eV
added-field ion interaction -30.020113 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38091E+00 rms(broyden)= 0.38091E+00
rms(prec ) = 0.44348E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2896
20.9376 3.1312 3.1312 2.6376 2.6376 1.4819 1.1842 1.1842 1.1213 1.1213
0.9064 0.9064 0.7460 0.7460 0.6637 0.6637 0.5530 0.5530 0.4848 0.4848
0.4727 0.4094 0.4094 0.4329 0.1213 0.3353 0.3185 0.2926 0.2800 0.2545
0.2467 0.2435 0.1996 0.1966 0.1572 0.1806 0.1669 0.1747 0.1248
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.62648006
Ewald energy TEWEN = 352739.57809966
-Hartree energ DENC = -402832.20172423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.12756377
PAW double counting = 61342.59216904 -59720.82931697
entropy T*S EENTRO = 0.01163698
eigenvalues EBANDS = -2325.94238331
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.08684168 eV
energy without entropy = -415.09847866 energy(sigma->0) = -415.09072067
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12633
total energy-change (2. order) : 0.5023466E-01 (-0.2252403E-02)
number of electron 674.0000010 magnetization 2.6264427
augmentation part 200.1823505 magnetization 2.4867716
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.350602 electrons x Angstroem
Tr[quadrupol] -14408.316765
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003596 eV
added-field ion interaction -21.775658 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53940E+00 rms(broyden)= 0.53803E+00
rms(prec ) = 0.55530E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2610
20.9997 3.1484 3.1484 2.6088 2.6088 1.5029 1.2155 1.2155 1.1513 1.1513
0.8634 0.8634 0.7418 0.7418 0.6756 0.6756 0.5447 0.5447 0.4935 0.4935
0.4868 0.4100 0.4100 0.4151 0.3333 0.3174 0.2921 0.2802 0.1213 0.0389
0.2551 0.2469 0.2443 0.1996 0.1966 0.1572 0.1801 0.1668 0.1753 0.1248
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.87302731
Ewald energy TEWEN = 352739.57809966
-Hartree energ DENC = -402800.22351610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.00371318
PAW double counting = 61350.23957963 -59728.51176012
entropy T*S EENTRO = 0.00301387
eigenvalues EBANDS = -2365.94939775
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.03660702 eV
energy without entropy = -415.03962088 energy(sigma->0) = -415.03761164
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11266
total energy-change (2. order) :-0.6494040E-01 (-0.1015646E-02)
number of electron 674.0000010 magnetization 2.6386160
augmentation part 200.1762851 magnetization 2.5213570
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.369314 electrons x Angstroem
Tr[quadrupol] -14408.531798
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003990 eV
added-field ion interaction -21.835960 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50639E+00 rms(broyden)= 0.50633E+00
rms(prec ) = 0.52451E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2431
20.9766 3.1869 3.1869 2.5762 2.5762 1.5026 1.2528 1.2528 1.1299 1.1299
0.7755 0.7755 0.7420 0.7420 0.7470 0.7470 0.5299 0.5299 0.4602 0.4602
0.4803 0.4803 0.4142 0.4142 0.3118 0.3118 0.3214 0.3214 0.1213 0.2905
0.2799 0.2545 0.2462 0.2421 0.1996 0.1966 0.1572 0.1804 0.1670 0.1739
0.1248
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.81233172
Ewald energy TEWEN = 352739.57809966
-Hartree energ DENC = -402804.49135361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.97161024
PAW double counting = 61344.61529050 -59722.81427104
entropy T*S EENTRO = 0.00263382
eigenvalues EBANDS = -2361.72652202
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.10154741 eV
energy without entropy = -415.10418124 energy(sigma->0) = -415.10242536
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11148
total energy-change (2. order) :-0.9068627E-01 (-0.9789051E-03)
number of electron 674.0000010 magnetization 2.6651175
augmentation part 200.1668194 magnetization 2.5245099
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.383297 electrons x Angstroem
Tr[quadrupol] -14408.595796
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004298 eV
added-field ion interaction -24.949965 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47054E+00 rms(broyden)= 0.47054E+00
rms(prec ) = 0.48973E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2353
21.0121 3.1890 3.1890 2.5661 2.5661 1.4711 1.2808 1.2808 1.0029 1.0029
0.9626 0.9626 0.7620 0.7620 0.7856 0.7856 0.5280 0.5280 0.5423 0.5423
0.4481 0.4481 0.4637 0.4637 0.4000 0.4000 0.3350 0.1213 0.3168 0.2970
0.2809 0.2553 0.2553 0.2455 0.2327 0.1996 0.1966 0.1572 0.1804 0.1672
0.1728 0.1248
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.69801826
Ewald energy TEWEN = 352739.57809966
-Hartree energ DENC = -402810.29631503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.94169935
PAW double counting = 61345.18429275 -59723.34138170
entropy T*S EENTRO = 0.00271016
eigenvalues EBANDS = -2352.90999044
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.19223368 eV
energy without entropy = -415.19494384 energy(sigma->0) = -415.19313707
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12154
total energy-change (2. order) :-0.1366906E+00 (-0.2011122E-02)
number of electron 674.0000010 magnetization 2.4616685
augmentation part 200.1605678 magnetization 2.2969406
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.411652 electrons x Angstroem
Tr[quadrupol] -14408.782511
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004957 eV
added-field ion interaction -26.795618 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41769E+00 rms(broyden)= 0.41769E+00
rms(prec ) = 0.43403E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2381
21.2755 3.1325 3.1325 2.5380 2.5380 1.3228 1.3228 1.4880 1.3029 1.3029
0.9646 0.9646 0.7590 0.7590 0.8343 0.8343 0.5628 0.5628 0.5628 0.5628
0.5167 0.4921 0.4921 0.4096 0.4096 0.1213 0.3497 0.2913 0.2913 0.3198
0.2986 0.2986 0.2810 0.2557 0.2461 0.2419 0.1996 0.1966 0.1572 0.1803
0.1671 0.1733 0.1248
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.85170648
Ewald energy TEWEN = 352739.57809966
-Hartree energ DENC = -402817.11823025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.87940121
PAW double counting = 61350.39682677 -59728.54903165
entropy T*S EENTRO = 0.00303890
eigenvalues EBANDS = -2344.32136870
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.32892427 eV
energy without entropy = -415.33196317 energy(sigma->0) = -415.32993724
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12087
total energy-change (2. order) :-0.1544937E+00 (-0.1752226E-02)
number of electron 674.0000010 magnetization 2.0604017
augmentation part 200.1610273 magnetization 1.9124002
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.435443 electrons x Angstroem
Tr[quadrupol] -14408.926237
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005547 eV
added-field ion interaction -28.344290 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37000E+00 rms(broyden)= 0.37000E+00
rms(prec ) = 0.38730E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2540
21.6434 2.9993 2.9993 2.4911 2.4911 1.8138 1.8138 1.5852 1.3209 1.3209
0.9466 0.9466 0.9900 0.9900 0.7550 0.7550 0.6240 0.6240 0.5358 0.5358
0.5095 0.5095 0.5383 0.4154 0.4154 0.4345 0.3275 0.3275 0.1213 0.3187
0.3187 0.2900 0.2800 0.2556 0.2525 0.2455 0.2373 0.1996 0.1966 0.1572
0.1803 0.1671 0.1731 0.1248
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.30244466
Ewald energy TEWEN = 352739.57809966
-Hartree energ DENC = -402820.82541598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.77593753
PAW double counting = 61349.78811772 -59727.91617253
entropy T*S EENTRO = 0.00288594
eigenvalues EBANDS = -2339.13994831
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.48341801 eV
energy without entropy = -415.48630395 energy(sigma->0) = -415.48437999
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13405
total energy-change (2. order) :-0.1753564E+00 (-0.3871123E-02)
number of electron 674.0000010 magnetization 3.2366893
augmentation part 200.1591886 magnetization 3.1150857
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.456173 electrons x Angstroem
Tr[quadrupol] -14408.998566
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006088 eV
added-field ion interaction -29.693618 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28785E+00 rms(broyden)= 0.28785E+00
rms(prec ) = 0.30898E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2322
19.7223 2.9342 2.9342 3.0935 1.8191 1.8191 1.3565 1.3565 1.2641 1.2641
0.8632 0.8632 0.8225 0.8225 0.5715 0.5715 0.5804 0.5804 0.5304 0.4659
0.4659 0.3519 0.3519 0.1374 0.1374 0.3795 0.1572 0.3023 0.3023 0.1683
0.1751 0.1804 0.1960 0.1997 0.2793 0.2793 0.2439 0.2464 0.2496 0.2496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.95257587
Ewald energy TEWEN = 352739.57809966
-Hartree energ DENC = -402821.36238276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.63940074
PAW double counting = 61348.70751716 -59726.81687257
entropy T*S EENTRO = 0.00085082
eigenvalues EBANDS = -2337.30859668
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.65877445 eV
energy without entropy = -415.65962527 energy(sigma->0) = -415.65905806
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16994
total energy-change (2. order) :-0.8373524E-01 (-0.1948663E-01)
number of electron 674.0000010 magnetization 1.6234567
augmentation part 200.1897672 magnetization 1.1821081
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.331779 electrons x Angstroem
Tr[quadrupol] -14407.294828
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003220 eV
added-field ion interaction -19.616658 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13278E+00 rms(broyden)= 0.13275E+00
rms(prec ) = 0.14072E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2662
21.0916 3.1163 3.1163 3.2145 1.7788 1.7788 1.9236 1.3622 1.3622 0.8571
0.8571 0.9508 0.9508 0.5700 0.5700 0.6855 0.6855 0.5797 0.5797 0.4688
0.4688 0.4720 0.3218 0.3218 0.1519 0.1519 0.3360 0.1566 0.1566 0.3133
0.1731 0.1790 0.1956 0.1997 0.2886 0.2886 0.2755 0.2393 0.2393 0.2421
0.2421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.03240308
Ewald energy TEWEN = 352739.57809966
-Hartree energ DENC = -402774.09487857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.47518753
PAW double counting = 61400.36904267 -59778.89007635
entropy T*S EENTRO = 0.00242755
eigenvalues EBANDS = -2394.16534857
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.74250968 eV
energy without entropy = -415.74493724 energy(sigma->0) = -415.74331887
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14811
total energy-change (2. order) :-0.2262349E+00 (-0.2057941E-02)
number of electron 674.0000010 magnetization 0.6416030
augmentation part 200.2174811 magnetization 0.4910896
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.314025 electrons x Angstroem
Tr[quadrupol] -14406.809498
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002885 eV
added-field ion interaction -17.630025 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78092E-01 rms(broyden)= 0.78086E-01
rms(prec ) = 0.86165E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2920
22.1824 3.2459 3.2459 3.4512 1.7498 1.7498 1.8796 1.4604 1.1812 1.1812
1.1038 0.8610 0.8610 0.7436 0.7436 0.5631 0.5631 0.5785 0.5785 0.4721
0.4721 0.4861 0.3908 0.3340 0.3340 0.1316 0.1316 0.3557 0.3151 0.3000
0.2834 0.2834 0.1572 0.1670 0.1737 0.1785 0.1961 0.1995 0.2473 0.2473
0.2416 0.2416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.01937140
Ewald energy TEWEN = 352739.57809966
-Hartree energ DENC = -402753.07243893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.16164310
PAW double counting = 61383.91996338 -59762.40950144
entropy T*S EENTRO = -0.00017656
eigenvalues EBANDS = -2417.11633854
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.96874460 eV
energy without entropy = -415.96856805 energy(sigma->0) = -415.96868575
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13717
total energy-change (2. order) :-0.1826420E+00 (-0.1297865E-02)
number of electron 674.0000010 magnetization 0.2369963
augmentation part 200.2370023 magnetization 0.2615711
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.275368 electrons x Angstroem
Tr[quadrupol] -14406.062785
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002218 eV
added-field ion interaction -15.459767 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77984E-01 rms(broyden)= 0.77982E-01
rms(prec ) = 0.89569E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3037
22.8033 3.2955 3.2955 3.5528 1.7395 1.7395 1.8710 1.8710 1.1743 1.1743
1.1671 0.8608 0.8608 0.7383 0.7383 0.5645 0.5645 0.6213 0.6213 0.4808
0.4808 0.4770 0.4405 0.4405 0.3520 0.3520 0.1352 0.1352 0.3114 0.3114
0.1574 0.1641 0.1779 0.1732 0.1961 0.1996 0.2858 0.2858 0.2775 0.2356
0.2462 0.2462 0.2434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.19029653
Ewald energy TEWEN = 352739.57809966
-Hartree energ DENC = -402730.04366440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91326450
PAW double counting = 61374.99788735 -59753.46142668
entropy T*S EENTRO = -0.00012112
eigenvalues EBANDS = -2442.27635581
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.15138665 eV
energy without entropy = -416.15126553 energy(sigma->0) = -416.15134627
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12579
total energy-change (2. order) :-0.8756795E-01 (-0.8047943E-03)
number of electron 674.0000010 magnetization 0.1369732
augmentation part 200.2344515 magnetization 0.2115791
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.257333 electrons x Angstroem
Tr[quadrupol] -14405.597625
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001937 eV
added-field ion interaction -13.679444 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89349E-01 rms(broyden)= 0.89349E-01
rms(prec ) = 0.99153E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3129
23.1371 3.3316 3.3316 3.6404 1.7339 1.7339 2.0049 2.0049 1.4445 1.2308
1.2308 0.8718 0.8718 0.7688 0.7688 0.5670 0.5670 0.5820 0.5820 0.5901
0.5901 0.4900 0.4459 0.4459 0.3734 0.3297 0.3297 0.1313 0.1590 0.1590
0.1570 0.3114 0.3114 0.1759 0.1729 0.1962 0.1997 0.2834 0.2733 0.2733
0.2448 0.2448 0.2382 0.2382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.97090037
Ewald energy TEWEN = 352739.57809966
-Hartree energ DENC = -402718.40153975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.79517660
PAW double counting = 61374.78060121 -59753.20519267
entropy T*S EENTRO = 0.00009911
eigenvalues EBANDS = -2455.70773244
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.23895460 eV
energy without entropy = -416.23905371 energy(sigma->0) = -416.23898764
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11700
total energy-change (2. order) :-0.1241279E+00 (-0.3620809E-03)
number of electron 674.0000010 magnetization 0.0817952
augmentation part 200.2286159 magnetization 0.1504965
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.232619 electrons x Angstroem
Tr[quadrupol] -14405.065857
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001583 eV
added-field ion interaction -12.365688 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84437E-01 rms(broyden)= 0.84437E-01
rms(prec ) = 0.94307E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9842
9.5949 3.4569 2.2839 2.2839 2.2307 2.2307 1.9803 1.9803 0.8021 0.8021
0.9880 0.7989 0.7989 0.4910 0.4910 0.6044 0.6044 0.6289 0.6289 0.4756
0.4756 0.3659 0.3659 0.1142 0.3390 0.3390 0.1567 0.1698 0.1731 0.1790
0.3029 0.2846 0.2846 0.1975 0.2264 0.2264 0.2632 0.2632 0.2436 0.2414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.28501076
Ewald energy TEWEN = 352739.57809966
-Hartree energ DENC = -402708.26898666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.66558045
PAW double counting = 61378.68074358 -59757.09330279
entropy T*S EENTRO = 0.00008890
eigenvalues EBANDS = -2467.16094974
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.36308252 eV
energy without entropy = -416.36317142 energy(sigma->0) = -416.36311215
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11807
total energy-change (2. order) :-0.9720274E-01 (-0.3579632E-03)
number of electron 674.0000010 magnetization -0.1734153
augmentation part 200.2221692 magnetization -0.1080742
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.224026 electrons x Angstroem
Tr[quadrupol] -14404.619115
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001468 eV
added-field ion interaction -11.908880 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76562E-01 rms(broyden)= 0.76561E-01
rms(prec ) = 0.85022E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0619
13.3577 3.5238 2.4074 2.4074 2.2337 1.9967 1.9967 1.7820 1.0343 0.8053
0.8053 0.8537 0.8537 0.5155 0.5155 0.6185 0.6185 0.6228 0.6228 0.4987
0.4347 0.3616 0.3616 0.3823 0.3478 0.1408 0.3157 0.1556 0.1654 0.1654
0.1739 0.1921 0.1921 0.3006 0.2793 0.2793 0.2290 0.2290 0.2642 0.2534
0.2427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.74193337
Ewald energy TEWEN = 352739.57809966
-Hartree energ DENC = -402700.47567211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.55798678
PAW double counting = 61382.52965446 -59760.96878700
entropy T*S EENTRO = -0.00011717
eigenvalues EBANDS = -2475.37401656
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.46028526 eV
energy without entropy = -416.46016809 energy(sigma->0) = -416.46024620
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11409
total energy-change (2. order) :-0.4373071E-01 (-0.2249074E-03)
number of electron 674.0000010 magnetization 0.0061410
augmentation part 200.2290972 magnetization 0.1107108
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.203104 electrons x Angstroem
Tr[quadrupol] -14404.248475
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001207 eV
added-field ion interaction -10.796716 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72388E-01 rms(broyden)= 0.72388E-01
rms(prec ) = 0.80483E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0971
14.4255 3.6693 2.3654 2.3654 2.4610 2.1264 2.1264 1.5334 1.5334 0.8107
0.8107 0.8402 0.8402 0.7285 0.4956 0.4956 0.6163 0.6163 0.6236 0.6236
0.4704 0.4704 0.3801 0.3801 0.1258 0.3461 0.3461 0.1565 0.1689 0.1689
0.1739 0.1870 0.1960 0.3076 0.3076 0.2807 0.2807 0.2326 0.2326 0.2417
0.2531 0.2642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.85435838
Ewald energy TEWEN = 352739.57809966
-Hartree energ DENC = -402691.53780644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.48900510
PAW double counting = 61381.96215182 -59760.40833347
entropy T*S EENTRO = 0.00007081
eigenvalues EBANDS = -2485.39219515
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.50401597 eV
energy without entropy = -416.50408678 energy(sigma->0) = -416.50403957
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11479
total energy-change (2. order) :-0.7649034E-01 (-0.2717152E-03)
number of electron 674.0000010 magnetization 0.2992137
augmentation part 200.2257838 magnetization 0.3579947
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.188298 electrons x Angstroem
Tr[quadrupol] -14403.881970
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001037 eV
added-field ion interaction -10.009626 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57943E-01 rms(broyden)= 0.57943E-01
rms(prec ) = 0.67516E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1107
14.1478 4.3391 2.3043 2.3043 2.6349 2.2870 2.2870 1.7685 1.7685 0.8007
0.8007 0.8676 0.8676 0.7924 0.4775 0.4775 0.6146 0.6146 0.6357 0.6357
0.4711 0.4711 0.4086 0.4086 0.1250 0.3658 0.3458 0.3315 0.1569 0.1705
0.1705 0.1738 0.1867 0.1958 0.3054 0.2299 0.2299 0.2755 0.2755 0.2411
0.2533 0.2651 0.2768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.64161802
Ewald energy TEWEN = 352739.57809966
-Hartree energ DENC = -402685.71184418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.40720867
PAW double counting = 61385.39536276 -59763.85898323
entropy T*S EENTRO = -0.00013266
eigenvalues EBANDS = -2491.98246867
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.58050630 eV
energy without entropy = -416.58037365 energy(sigma->0) = -416.58046208
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11880
total energy-change (2. order) :-0.3835611E-01 (-0.5779919E-03)
number of electron 674.0000010 magnetization 0.2917316
augmentation part 200.2161679 magnetization 0.2851228
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.186176 electrons x Angstroem
Tr[quadrupol] -14403.594044
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001014 eV
added-field ion interaction -9.896830 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51461E-01 rms(broyden)= 0.51460E-01
rms(prec ) = 0.60344E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1187
14.4530 4.6293 2.6831 2.2275 2.2275 2.3561 2.3561 1.8449 1.8449 0.7900
0.7900 0.9509 0.9509 0.5070 0.5070 0.7346 0.6799 0.6799 0.6323 0.6323
0.5347 0.5347 0.3643 0.3643 0.4012 0.3767 0.3290 0.3290 0.1429 0.1569
0.1662 0.1662 0.3056 0.1734 0.1860 0.1963 0.2768 0.2768 0.2561 0.2561
0.2291 0.2291 0.2411 0.2520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.75443727
Ewald energy TEWEN = 352739.57809966
-Hartree energ DENC = -402683.16195620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.37067348
PAW double counting = 61389.16193255 -59767.64636756
entropy T*S EENTRO = -0.00044430
eigenvalues EBANDS = -2494.62587064
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.61886242 eV
energy without entropy = -416.61841811 energy(sigma->0) = -416.61871432
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10800
total energy-change (2. order) :-0.1407905E-01 (-0.1048254E-03)
number of electron 674.0000010 magnetization 0.2966698
augmentation part 200.2132746 magnetization 0.2860635
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.198539 electrons x Angstroem
Tr[quadrupol] -14403.608197
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001153 eV
added-field ion interaction -10.554046 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52800E-01 rms(broyden)= 0.52800E-01
rms(prec ) = 0.60649E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0743
11.6589 5.0021 2.5701 2.3465 2.1998 2.1998 1.8015 1.8015 1.0710 0.6901
0.6901 0.8497 0.7248 0.7248 0.7249 0.5952 0.5952 0.5687 0.4946 0.4946
0.4030 0.4030 0.2810 0.2810 0.3770 0.3381 0.3073 0.3073 0.1408 0.1581
0.1707 0.1707 0.1742 0.1898 0.2116 0.2663 0.2590 0.2508 0.2358 0.2412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.09708206
Ewald energy TEWEN = 352739.57809966
-Hartree energ DENC = -402684.80930504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.34866887
PAW double counting = 61387.26132492 -59765.74358141
entropy T*S EENTRO = -0.00039487
eigenvalues EBANDS = -2492.31546898
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.63294147 eV
energy without entropy = -416.63254659 energy(sigma->0) = -416.63280984
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11681
total energy-change (2. order) :-0.2975222E-01 (-0.1320057E-03)
number of electron 674.0000010 magnetization 0.2318912
augmentation part 200.2103853 magnetization 0.2100347
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.217908 electrons x Angstroem
Tr[quadrupol] -14403.686303
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001389 eV
added-field ion interaction -11.583654 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51157E-01 rms(broyden)= 0.51157E-01
rms(prec ) = 0.58388E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1016
11.7630 5.9583 2.6998 1.8778 1.8778 2.2920 2.1147 2.1147 1.5325 0.8773
0.6675 0.6675 0.7036 0.7036 0.7273 0.7273 0.6069 0.6069 0.5374 0.5374
0.4262 0.4262 0.3876 0.3017 0.3017 0.3411 0.3257 0.3257 0.1378 0.1651
0.1651 0.1582 0.1736 0.1796 0.2088 0.2963 0.2654 0.2591 0.2506 0.2358
0.2413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.06723835
Ewald energy TEWEN = 352739.57809966
-Hartree energ DENC = -402688.12968283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.30782932
PAW double counting = 61384.21095634 -59762.68605205
entropy T*S EENTRO = -0.00034111
eigenvalues EBANDS = -2487.96137468
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.66269369 eV
energy without entropy = -416.66235258 energy(sigma->0) = -416.66257998
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12600
total energy-change (2. order) :-0.4658741E-01 (-0.2614154E-03)
number of electron 674.0000010 magnetization 0.1985788
augmentation part 200.2063191 magnetization 0.1722492
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.245393 electrons x Angstroem
Tr[quadrupol] -14403.806355
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001762 eV
added-field ion interaction -13.044729 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40410E-01 rms(broyden)= 0.40409E-01
rms(prec ) = 0.47352E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1095
11.7666 6.5554 1.8756 1.8756 2.7942 2.1046 2.1046 2.0369 2.0369 0.8956
0.6732 0.6732 0.6139 0.6139 0.7114 0.7114 0.7528 0.7528 0.5325 0.5325
0.4762 0.4190 0.4190 0.3574 0.3384 0.3384 0.2927 0.2927 0.1395 0.1650
0.1650 0.1582 0.1736 0.1792 0.2074 0.3189 0.2924 0.2360 0.2413 0.2655
0.2508 0.2586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.60579114
Ewald energy TEWEN = 352739.57809966
-Hartree energ DENC = -402692.62243660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.24683724
PAW double counting = 61380.93174524 -59759.38983731
entropy T*S EENTRO = -0.00031488
eigenvalues EBANDS = -2482.00979890
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.70928110 eV
energy without entropy = -416.70896622 energy(sigma->0) = -416.70917614
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11260
total energy-change (2. order) :-0.2960107E-01 (-0.6182830E-04)
number of electron 674.0000010 magnetization 0.2282590
augmentation part 200.2045745 magnetization 0.2009892
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.259281 electrons x Angstroem
Tr[quadrupol] -14403.593471
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001967 eV
added-field ion interaction -19.198181 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36816E-01 rms(broyden)= 0.36816E-01
rms(prec ) = 0.43378E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1273
11.3275 7.7084 1.8716 1.8716 2.7912 2.1006 2.1006 2.2413 2.2413 1.0186
0.8028 0.7656 0.7656 0.6731 0.6731 0.6105 0.6105 0.6818 0.6818 0.5381
0.5381 0.4446 0.4446 0.1355 0.3754 0.2927 0.2927 0.3462 0.3462 0.1638
0.1638 0.1578 0.1739 0.1816 0.2057 0.3089 0.3089 0.2723 0.2365 0.2399
0.2507 0.2607 0.2591
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.45213345
Ewald energy TEWEN = 352739.57809966
-Hartree energ DENC = -402694.74227648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.21126332
PAW double counting = 61380.18809989 -59758.64551511
entropy T*S EENTRO = -0.00033175
eigenvalues EBANDS = -2473.73098846
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.73888217 eV
energy without entropy = -416.73855042 energy(sigma->0) = -416.73877158
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11286
total energy-change (2. order) :-0.2866339E-01 (-0.4704003E-04)
number of electron 674.0000010 magnetization 0.0799945
augmentation part 200.2021840 magnetization 0.0434628
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.268744 electrons x Angstroem
Tr[quadrupol] -14403.797761
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002113 eV
added-field ion interaction -16.691505 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36765E-01 rms(broyden)= 0.36765E-01
rms(prec ) = 0.42779E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1555
11.8782 8.1651 1.9049 1.9049 2.5987 2.5987 2.5797 2.1615 2.1615 1.1377
0.6983 0.6983 0.8224 0.8224 0.7935 0.6118 0.6118 0.6707 0.6707 0.6178
0.5065 0.5065 0.4084 0.4084 0.3659 0.3473 0.2956 0.2956 0.3162 0.3162
0.1304 0.1573 0.1630 0.1630 0.1739 0.1839 0.2057 0.2949 0.2311 0.2666
0.2587 0.2538 0.2410 0.2450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.95866327
Ewald energy TEWEN = 352739.57809966
-Hartree energ DENC = -402696.94015513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.18142304
PAW double counting = 61380.92752225 -59759.39350509
entropy T*S EENTRO = -0.00035701
eigenvalues EBANDS = -2474.02986987
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.76754556 eV
energy without entropy = -416.76718855 energy(sigma->0) = -416.76742656
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11849
total energy-change (2. order) :-0.2671518E-01 (-0.6087934E-04)
number of electron 674.0000010 magnetization -0.0950204
augmentation part 200.2012542 magnetization -0.1014105
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.286189 electrons x Angstroem
Tr[quadrupol] -14403.983998
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002396 eV
added-field ion interaction -16.921114 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35166E-01 rms(broyden)= 0.35166E-01
rms(prec ) = 0.40576E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0262
8.6480 4.2310 3.0536 3.0536 2.4580 2.4580 1.3358 1.3358 1.5379 0.8356
0.8356 0.9111 0.7344 0.7344 0.7298 0.5893 0.5893 0.6236 0.6052 0.6052
0.0826 0.4124 0.4124 0.1344 0.3750 0.1600 0.1713 0.1766 0.1744 0.3319
0.3319 0.3042 0.3042 0.2822 0.2307 0.2644 0.2619 0.2497 0.2392 0.2429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.72877174
Ewald energy TEWEN = 352739.57809966
-Hartree energ DENC = -402700.86670349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.14559290
PAW double counting = 61379.52434600 -59757.99293779
entropy T*S EENTRO = -0.00036821
eigenvalues EBANDS = -2469.86169486
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.79426074 eV
energy without entropy = -416.79389253 energy(sigma->0) = -416.79413801
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11663
total energy-change (2. order) :-0.6894705E-02 (-0.5170728E-04)
number of electron 674.0000010 magnetization -0.0668305
augmentation part 200.2015974 magnetization -0.0385578
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.304806 electrons x Angstroem
Tr[quadrupol] -14404.115875
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002718 eV
added-field ion interaction -18.021851 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33040E-01 rms(broyden)= 0.33040E-01
rms(prec ) = 0.37825E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0252
8.7264 4.2645 3.0613 3.0613 2.5448 2.5448 1.2495 1.2495 1.6266 0.8340
0.8340 0.9651 0.7843 0.7843 0.6955 0.6955 0.6583 0.6583 0.5753 0.5753
0.5317 0.0644 0.4727 0.1073 0.3928 0.3741 0.1591 0.1697 0.1744 0.1794
0.3423 0.3084 0.3084 0.2836 0.2809 0.2658 0.2658 0.2312 0.2496 0.2393
0.2430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.62771242
Ewald energy TEWEN = 352739.57809966
-Hartree energ DENC = -402704.27526675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.12667877
PAW double counting = 61377.75446913 -59756.22495625
entropy T*S EENTRO = -0.00031083
eigenvalues EBANDS = -2465.33821492
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.80115545 eV
energy without entropy = -416.80084462 energy(sigma->0) = -416.80105184
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10031
total energy-change (2. order) :-0.2592029E-02 (-0.1749168E-04)
number of electron 674.0000010 magnetization -0.0753170
augmentation part 200.1990836 magnetization -0.0538525
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.313623 electrons x Angstroem
Tr[quadrupol] -14404.203015
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002877 eV
added-field ion interaction -18.543214 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30018E-01 rms(broyden)= 0.30018E-01
rms(prec ) = 0.34711E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0431
9.2448 4.2669 3.2986 3.0280 3.0280 2.1031 2.1031 1.2692 1.2692 1.0650
0.8327 0.8327 0.8122 0.8122 0.7944 0.7249 0.6453 0.6453 0.5750 0.5750
0.4974 0.4974 0.0823 0.1010 0.3998 0.3722 0.1587 0.1695 0.1743 0.1805
0.3431 0.3239 0.3040 0.2128 0.2891 0.2773 0.2509 0.2509 0.2670 0.2415
0.2427 0.2492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.10619020
Ewald energy TEWEN = 352739.57809966
-Hartree energ DENC = -402706.96988141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.12411372
PAW double counting = 61378.30555738 -59756.77463356
entropy T*S EENTRO = -0.00033451
eigenvalues EBANDS = -2462.12349228
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.80374748 eV
energy without entropy = -416.80341296 energy(sigma->0) = -416.80363597
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10078
total energy-change (2. order) :-0.5443841E-03 (-0.1581132E-04)
number of electron 674.0000010 magnetization -0.0635477
augmentation part 200.1967963 magnetization -0.0407981
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.324427 electrons x Angstroem
Tr[quadrupol] -14404.309976
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003079 eV
added-field ion interaction -19.181971 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28295E-01 rms(broyden)= 0.28295E-01
rms(prec ) = 0.32634E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0540
9.9780 4.1952 3.3713 3.0880 3.0880 2.1814 2.1814 1.3356 1.3356 0.8345
0.8345 0.9037 0.8789 0.8312 0.8312 0.7232 0.6710 0.6710 0.5791 0.5791
0.0730 0.4905 0.4689 0.4689 0.1116 0.3630 0.3630 0.3429 0.1592 0.1699
0.1745 0.1754 0.1867 0.3046 0.3046 0.2319 0.2874 0.2815 0.2675 0.2675
0.2493 0.2457 0.2431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.46723135
Ewald energy TEWEN = 352739.57809966
-Hartree energ DENC = -402710.10637143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.12222846
PAW double counting = 61378.25529711 -59756.72255488
entropy T*S EENTRO = -0.00034213
eigenvalues EBANDS = -2458.34851331
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.80429186 eV
energy without entropy = -416.80394973 energy(sigma->0) = -416.80417782
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9201
total energy-change (2. order) :-0.1218286E-03 (-0.8496476E-05)
number of electron 674.0000010 magnetization -0.0324835
augmentation part 200.1947403 magnetization -0.0133350
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.331178 electrons x Angstroem
Tr[quadrupol] -14404.367088
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003209 eV
added-field ion interaction -19.581169 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26755E-01 rms(broyden)= 0.26755E-01
rms(prec ) = 0.30826E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0570
10.3124 4.1829 3.2096 3.2096 3.3384 2.2238 2.2238 1.3544 1.3544 0.8348
0.8348 0.9042 0.9042 0.8528 0.8528 0.6960 0.6960 0.6267 0.6267 0.5496
0.5496 0.5040 0.5040 0.0995 0.0995 0.3974 0.3788 0.3342 0.3342 0.3419
0.1572 0.1638 0.1742 0.1742 0.1749 0.2292 0.2292 0.2953 0.2878 0.2782
0.2667 0.2502 0.2502 0.2442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.06790351
Ewald energy TEWEN = 352739.57809966
-Hartree energ DENC = -402712.00633164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.12100212
PAW double counting = 61378.41521041 -59756.88087419
entropy T*S EENTRO = -0.00036671
eigenvalues EBANDS = -2456.04969016
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.80441369 eV
energy without entropy = -416.80404698 energy(sigma->0) = -416.80429145
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9205
total energy-change (2. order) : 0.6044577E-03 (-0.9924877E-05)
number of electron 674.0000010 magnetization -0.0071751
augmentation part 200.1924813 magnetization 0.0052478
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.338977 electrons x Angstroem
Tr[quadrupol] -14404.442091
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003362 eV
added-field ion interaction -20.042249 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25718E-01 rms(broyden)= 0.25718E-01
rms(prec ) = 0.29429E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0344
10.8519 3.5946 3.5946 2.7119 2.0779 0.8889 0.8889 1.4942 1.4942 0.9815
0.9815 1.0784 0.8754 0.8082 0.6910 0.6910 0.6439 0.6439 0.5723 0.5723
0.4506 0.4506 0.1967 0.1967 0.3517 0.3469 0.3431 0.1463 0.1606 0.1696
0.1696 0.1741 0.3032 0.2855 0.2281 0.2414 0.2414 0.2533 0.2595 0.2685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.60667084
Ewald energy TEWEN = 352739.57809966
-Hartree energ DENC = -402714.41083423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.12102630
PAW double counting = 61378.44565276 -59756.90945560
entropy T*S EENTRO = -0.00037785
eigenvalues EBANDS = -2453.18522443
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.80380923 eV
energy without entropy = -416.80343138 energy(sigma->0) = -416.80368328
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10027
total energy-change (2. order) : 0.1553215E-02 (-0.1757720E-04)
number of electron 674.0000010 magnetization -0.0145575
augmentation part 200.1896852 magnetization -0.0082276
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.351030 electrons x Angstroem
Tr[quadrupol] -14404.564820
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003605 eV
added-field ion interaction -20.754921 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23927E-01 rms(broyden)= 0.23927E-01
rms(prec ) = 0.27126E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0376
10.9130 4.0034 3.6536 2.4854 0.8806 0.8806 1.5809 1.5809 1.5452 1.5452
1.1001 1.1001 0.8903 0.8431 0.7074 0.7074 0.6608 0.6608 0.5786 0.5786
0.4584 0.4584 0.1306 0.2756 0.2756 0.3620 0.3504 0.3389 0.1642 0.1642
0.1687 0.1739 0.1917 0.2993 0.2993 0.2764 0.2380 0.2433 0.2627 0.2627
0.2522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.89375598
Ewald energy TEWEN = 352739.57809966
-Hartree energ DENC = -402718.05197765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.12007714
PAW double counting = 61378.00054615 -59756.46152249
entropy T*S EENTRO = -0.00039742
eigenvalues EBANDS = -2448.83147070
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.80225602 eV
energy without entropy = -416.80185860 energy(sigma->0) = -416.80212354
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10297
total energy-change (2. order) : 0.1518634E-02 (-0.2299558E-04)
number of electron 674.0000010 magnetization -0.0047501
augmentation part 200.1870276 magnetization 0.0019670
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.365562 electrons x Angstroem
Tr[quadrupol] -14404.660717
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003909 eV
added-field ion interaction -22.704839 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20365E-01 rms(broyden)= 0.20364E-01
rms(prec ) = 0.23132E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0479
11.4216 4.4056 3.5365 2.4384 1.0791 1.0791 1.6620 1.6620 1.5181 1.2549
1.2549 1.0135 1.0135 0.8448 0.7243 0.7243 0.6522 0.6522 0.5814 0.5814
0.4683 0.4683 0.3166 0.3166 0.1176 0.1176 0.3606 0.3606 0.1666 0.1694
0.1753 0.1815 0.1953 0.3382 0.3252 0.2918 0.2837 0.2345 0.2686 0.2510
0.2510 0.2524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.94353347
Ewald energy TEWEN = 352739.57809966
-Hartree energ DENC = -402722.16300574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.11714206
PAW double counting = 61377.33985141 -59755.79889759
entropy T*S EENTRO = -0.00042022
eigenvalues EBANDS = -2442.76767374
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.80073738 eV
energy without entropy = -416.80031716 energy(sigma->0) = -416.80059731
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9150
total energy-change (2. order) : 0.1062247E-02 (-0.1072172E-04)
number of electron 674.0000010 magnetization -0.0011299
augmentation part 200.1848727 magnetization 0.0025093
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.375295 electrons x Angstroem
Tr[quadrupol] -14404.697213
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004120 eV
added-field ion interaction -24.429062 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18137E-01 rms(broyden)= 0.18137E-01
rms(prec ) = 0.20533E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0711
11.6215 4.8999 3.4783 2.4604 1.7147 1.7147 1.6922 1.7189 1.7189 1.1246
1.1246 0.7493 0.7493 0.8283 0.8283 0.8451 0.6433 0.6433 0.5741 0.5741
0.3142 0.3142 0.4903 0.4903 0.1214 0.3827 0.1686 0.1686 0.1687 0.1907
0.1907 0.1753 0.3632 0.3397 0.3249 0.3154 0.2915 0.2915 0.2348 0.2685
0.2500 0.2500 0.2504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.21909907
Ewald energy TEWEN = 352739.57809966
-Hartree energ DENC = -402724.88767398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.11533527
PAW double counting = 61377.00120147 -59755.45923998
entropy T*S EENTRO = -0.00043735
eigenvalues EBANDS = -2438.31669261
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.79967514 eV
energy without entropy = -416.79923779 energy(sigma->0) = -416.79952935
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10253
total energy-change (2. order) : 0.1100677E-02 (-0.2219517E-04)
number of electron 674.0000010 magnetization -0.0049000
augmentation part 200.1815459 magnetization -0.0026043
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.389340 electrons x Angstroem
Tr[quadrupol] -14404.779282
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004435 eV
added-field ion interaction -26.504943 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14745E-01 rms(broyden)= 0.14744E-01
rms(prec ) = 0.16650E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0952
11.8513 5.3684 3.3972 2.6618 2.1055 2.1055 1.8036 1.7062 1.7062 1.0824
1.0824 0.8885 0.6516 0.6516 0.8258 0.4044 0.4044 0.7304 0.7304 0.6148
0.6148 0.5006 0.5006 0.5049 0.5049 0.1178 0.3848 0.1694 0.1694 0.1683
0.1803 0.1758 0.3652 0.3380 0.3242 0.3242 0.2738 0.2738 0.2834 0.2321
0.2693 0.2380 0.2506 0.2506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.14290405
Ewald energy TEWEN = 352739.57809966
-Hartree energ DENC = -402728.95377992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.11231212
PAW double counting = 61376.47040631 -59754.92716088
entropy T*S EENTRO = -0.00045257
eigenvalues EBANDS = -2432.17153655
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.79857446 eV
energy without entropy = -416.79812189 energy(sigma->0) = -416.79842360
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 75) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10869
total energy-change (2. order) : 0.8758682E-03 (-0.3213597E-04)
number of electron 674.0000010 magnetization 0.0163273
augmentation part 200.1771525 magnetization 0.0186910
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.406638 electrons x Angstroem
Tr[quadrupol] -14404.753537
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004837 eV
added-field ion interaction -31.322279 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10015E-01 rms(broyden)= 0.10013E-01
rms(prec ) = 0.11197E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9196
8.3905 3.5430 2.4750 2.4750 0.7205 0.7205 1.3880 1.3880 1.0556 1.0556
1.1333 0.9552 0.9552 0.9127 0.8169 0.7615 0.7615 0.6645 0.5997 0.4806
0.4806 0.1206 0.4281 0.4018 0.3687 0.1681 0.1694 0.1741 0.1748 0.2163
0.3430 0.3343 0.3122 0.3017 0.2328 0.2751 0.2719 0.2595 0.2504 0.2470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.32516547
Ewald energy TEWEN = 352739.57809966
-Hartree energ DENC = -402733.63077994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.10827779
PAW double counting = 61376.02462738 -59754.48005578
entropy T*S EENTRO = -0.00048408
eigenvalues EBANDS = -2422.67318241
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.79769859 eV
energy without entropy = -416.79721451 energy(sigma->0) = -416.79753723
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 76) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9943
total energy-change (2. order) : 0.3190062E-03 (-0.1830461E-04)
number of electron 674.0000010 magnetization 0.0155210
augmentation part 200.1732660 magnetization 0.0131773
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.419517 electrons x Angstroem
Tr[quadrupol] -14404.676762
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005149 eV
added-field ion interaction -36.069371 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70969E-02 rms(broyden)= 0.70942E-02
rms(prec ) = 0.76166E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9228
8.5542 3.5156 2.4490 2.4490 0.7950 0.7950 1.3593 1.3593 1.1794 1.1794
1.0651 1.0651 1.1066 0.9121 0.8153 0.7729 0.7729 0.6815 0.6134 0.5709
0.1156 0.4359 0.4359 0.4197 0.3943 0.3687 0.1646 0.1687 0.1744 0.1753
0.1996 0.3350 0.3142 0.3103 0.2334 0.2822 0.2765 0.2665 0.2551 0.2470
0.2494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.57776218
Ewald energy TEWEN = 352739.57809966
-Hartree energ DENC = -402737.25694209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.10586269
PAW double counting = 61375.69912516 -59754.15286562
entropy T*S EENTRO = -0.00050809
eigenvalues EBANDS = -2414.29854678
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.79737958 eV
energy without entropy = -416.79687149 energy(sigma->0) = -416.79721022
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 77) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6699
total energy-change (2. order) :-0.2403719E-03 (-0.1078948E-05)
number of electron 674.0000010 magnetization 0.0108755
augmentation part 200.1729631 magnetization 0.0087686
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.420531 electrons x Angstroem
Tr[quadrupol] -14404.625081
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005174 eV
added-field ion interaction -37.411220 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61934E-02 rms(broyden)= 0.61931E-02
rms(prec ) = 0.67263E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9435
8.6542 3.5673 2.3505 2.3505 1.9905 1.9905 1.4058 0.7453 0.7453 1.2314
1.0180 1.0180 1.0408 0.9415 0.8347 0.7407 0.7407 0.6630 0.6630 0.5968
0.4796 0.4647 0.4647 0.1161 0.3970 0.3759 0.3640 0.1679 0.1688 0.1748
0.1744 0.2117 0.3354 0.3157 0.3115 0.2330 0.2814 0.2766 0.2682 0.2592
0.2495 0.2475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1316.23588795
Ewald energy TEWEN = 352739.57809966
-Hartree energ DENC = -402737.54511789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.10499077
PAW double counting = 61375.72499611 -59754.17776903
entropy T*S EENTRO = -0.00051145
eigenvalues EBANDS = -2412.66882938
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.79761996 eV
energy without entropy = -416.79710850 energy(sigma->0) = -416.79744947
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 78) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7421
total energy-change (2. order) :-0.1332906E-03 (-0.4565230E-05)
number of electron 674.0000010 magnetization 0.0101676
augmentation part 200.1714943 magnetization 0.0088112
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.422471 electrons x Angstroem
Tr[quadrupol] -14405.561419
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005221 eV
added-field ion interaction -19.936936 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43997E-02 rms(broyden)= 0.43990E-02
rms(prec ) = 0.54106E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9547
8.6928 4.0696 2.3179 2.3179 2.1592 2.1592 1.4715 0.7709 0.7709 1.1811
1.0197 1.0197 1.0303 1.0303 0.8989 0.7310 0.7310 0.6753 0.6074 0.6074
0.6320 0.0781 0.4726 0.4726 0.3989 0.3989 0.3673 0.1683 0.1716 0.1755
0.1742 0.2052 0.3392 0.3195 0.3125 0.2879 0.2879 0.2322 0.2752 0.2699
0.2475 0.2497 0.2554
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.71012423
Ewald energy TEWEN = 352739.57809966
-Hartree energ DENC = -402738.77669891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.10304133
PAW double counting = 61375.80967371 -59754.26091101
entropy T*S EENTRO = -0.00051574
eigenvalues EBANDS = -2428.91119983
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.79775325 eV
energy without entropy = -416.79723751 energy(sigma->0) = -416.79758133
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 79) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6030
total energy-change (2. order) :-0.7117294E-04 (-0.6238085E-06)
number of electron 674.0000010 magnetization 0.0052084
augmentation part 200.1711148 magnetization 0.0037353
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.423201 electrons x Angstroem
Tr[quadrupol] -14406.014399
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005240 eV
added-field ion interaction -11.132739 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35237E-02 rms(broyden)= 0.35234E-02
rms(prec ) = 0.40747E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9650
8.7057 4.1738 2.6188 2.6188 2.1877 2.1877 1.4119 1.1200 1.1200 0.7153
0.7153 1.0939 1.0939 0.9802 0.9279 0.7609 0.7486 0.7486 0.6848 0.6848
0.6160 0.0588 0.5024 0.5024 0.4229 0.3991 0.1757 0.1744 0.1679 0.1679
0.2031 0.3665 0.3556 0.3383 0.3198 0.3126 0.2325 0.2460 0.2489 0.2567
0.2775 0.2775 0.2670 0.2720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.51430326
Ewald energy TEWEN = 352739.57809966
-Hartree energ DENC = -402738.90374507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.10240882
PAW double counting = 61375.89754342 -59754.34870936
entropy T*S EENTRO = -0.00052256
eigenvalues EBANDS = -2437.58783590
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.79782442 eV
energy without entropy = -416.79730186 energy(sigma->0) = -416.79765023
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 80) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6934
total energy-change (2. order) :-0.2473129E-04 (-0.2468145E-05)
number of electron 674.0000010 magnetization 0.0054443
augmentation part 200.1697763 magnetization 0.0049760
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.428488 electrons x Angstroem
Tr[quadrupol] -14406.184429
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005371 eV
added-field ion interaction -8.714921 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26898E-02 rms(broyden)= 0.26887E-02
rms(prec ) = 0.33565E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9603
8.4482 4.1786 2.6618 2.2368 1.5369 1.5369 0.8805 0.8805 1.4019 1.1473
1.0576 1.0576 0.9935 0.8204 0.7789 0.7789 0.7053 0.0203 0.6399 0.5463
0.4853 0.4853 0.4939 0.4210 0.3882 0.1680 0.1721 0.1752 0.1851 0.3487
0.3405 0.3263 0.3087 0.2890 0.2662 0.2662 0.2402 0.2446 0.2493 0.2514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.93198971
Ewald energy TEWEN = 352739.57809966
-Hartree energ DENC = -402739.81338357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.10130667
PAW double counting = 61375.95935662 -59754.40927707
entropy T*S EENTRO = -0.00054291
eigenvalues EBANDS = -2439.09603157
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.79784915 eV
energy without entropy = -416.79730625 energy(sigma->0) = -416.79766818
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 81) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5699
total energy-change (2. order) :-0.2495836E-04 (-0.3650116E-06)
number of electron 674.0000010 magnetization 0.0045087
augmentation part 200.1695988 magnetization 0.0040029
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.429572 electrons x Angstroem
Tr[quadrupol] -14406.195682
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005398 eV
added-field ion interaction -8.736979 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21932E-02 rms(broyden)= 0.21929E-02
rms(prec ) = 0.27401E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9581
8.4406 4.1499 2.3993 2.3993 1.7387 1.7387 0.9190 0.9190 1.4090 1.3051
1.0656 1.0656 0.8544 0.8544 0.7621 0.7621 0.7332 0.6583 0.6583 0.0240
0.4909 0.4909 0.5101 0.4200 0.3887 0.1681 0.1718 0.1767 0.1833 0.3598
0.3419 0.3264 0.3113 0.2324 0.2882 0.2882 0.2670 0.2670 0.2435 0.2483
0.2499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.90990372
Ewald energy TEWEN = 352739.57809966
-Hartree energ DENC = -402740.01716966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.10098403
PAW double counting = 61375.87402603 -59754.32303213
entropy T*S EENTRO = -0.00054211
eigenvalues EBANDS = -2438.87077697
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.79787411 eV
energy without entropy = -416.79733200 energy(sigma->0) = -416.79769341
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 82) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4212
total energy-change (2. order) :-0.3202038E-04 (-0.1277302E-06)
number of electron 674.0000010 magnetization 0.0033752
augmentation part 200.1698486 magnetization 0.0031352
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.428948 electrons x Angstroem
Tr[quadrupol] -14406.187751
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005383 eV
added-field ion interaction -8.724279 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20469E-02 rms(broyden)= 0.20466E-02
rms(prec ) = 0.24026E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9540
8.5042 4.1263 2.5144 2.5144 1.7076 1.7076 0.8856 0.8856 1.4345 1.3162
1.0848 1.0848 0.9222 0.9222 0.8233 0.7763 0.7763 0.6585 0.6585 0.0253
0.4944 0.4944 0.5098 0.4181 0.3830 0.3830 0.1684 0.1738 0.1738 0.1796
0.3499 0.3305 0.3305 0.2177 0.3068 0.2890 0.2681 0.2644 0.2644 0.2465
0.2465 0.2470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.92261953
Ewald energy TEWEN = 352739.57809966
-Hartree energ DENC = -402739.78236598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.10107563
PAW double counting = 61375.89331427 -59754.34165110
entropy T*S EENTRO = -0.00054119
eigenvalues EBANDS = -2439.11909026
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.79790613 eV
energy without entropy = -416.79736494 energy(sigma->0) = -416.79772573
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 83) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3030
total energy-change (2. order) :-0.9180694E-05 (-0.2888401E-07)
number of electron 674.0000010 magnetization 0.0033752
augmentation part 200.1698486 magnetization 0.0031352
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.429333 electrons x Angstroem
Tr[quadrupol] -14406.192489
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005392 eV
added-field ion interaction -8.732106 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.91478327
Ewald energy TEWEN = 352739.57809966
-Hartree energ DENC = -402739.86591624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.10098497
PAW double counting = 61375.87591730 -59754.32403152
entropy T*S EENTRO = -0.00053869
eigenvalues EBANDS = -2439.02784737
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.79791531 eV
energy without entropy = -416.79737662 energy(sigma->0) = -416.79773575
--------------------------------------------------------------------------------------------------------
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 -73.7033 2 -73.6933 3 -73.6975 4 -73.6982 5 -73.7071
6 -73.7032 7 -73.7033 8 -73.7074 9 -73.7045 10 -73.6927
11 -73.7012 12 -73.6878 13 -73.7010 14 -73.6890 15 -73.7100
16 -73.7013 17 -74.2135 18 -74.2281 19 -74.2181 20 -74.2154
21 -74.2082 22 -74.2251 23 -74.2178 24 -74.2373 25 -74.2226
26 -74.2137 27 -74.2148 28 -74.2119 29 -74.2207 30 -74.2176
31 -74.2156 32 -74.2315 33 -74.2616 34 -74.2133 35 -74.2439
36 -74.2236 37 -74.2042 38 -74.2065 39 -74.2132 40 -74.2101
41 -74.2270 42 -74.2160 43 -74.2206 44 -74.2219 45 -74.2064
46 -74.2195 47 -74.2318 48 -74.2056 49 -73.8146 50 -73.6634
51 -73.7259 52 -73.6869 53 -73.7331 54 -73.6896 55 -73.7184
56 -73.7063 57 -73.6919 58 -73.7072 59 -73.6981 60 -73.7120
61 -73.7244 62 -73.7341 63 -73.7021 64 -73.7071 65 -40.3946
66 -39.6926 67 -39.4289 68 -39.7348 69 -76.5726 70 -76.0339
71 -77.1361 72 -77.1624 73 -95.2683
E-fermi : -0.0508 XC(G=0): -5.1455 alpha+bet : -5.3968
Fermi energy: -0.0507591113
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.4117 1.00000
2 -21.3520 1.00000
3 -21.0155 1.00000
4 -20.4871 1.00000
5 -11.2282 1.00000
6 -9.6544 1.00000
7 -9.2270 1.00000
8 -8.3755 1.00000
9 -8.2857 1.00000
10 -7.8174 1.00000
11 -7.8150 1.00000
12 -7.8142 1.00000
13 -7.8088 1.00000
14 -7.8066 1.00000
15 -7.8051 1.00000
16 -7.2754 1.00000
17 -7.1741 1.00000
18 -7.1272 1.00000
19 -7.0149 1.00000
20 -6.9614 1.00000
21 -6.8826 1.00000
22 -6.8807 1.00000
23 -6.8802 1.00000
24 -6.7405 1.00000
25 -6.7395 1.00000
26 -6.7378 1.00000
27 -6.7313 1.00000
28 -6.7260 1.00000
29 -6.7201 1.00000
30 -6.7169 1.00000
31 -6.7156 1.00000
32 -6.7141 1.00000
33 -6.2812 1.00000
34 -6.2779 1.00000
35 -6.2760 1.00000
36 -6.0024 1.00000
37 -5.9854 1.00000
38 -5.9799 1.00000
39 -5.9792 1.00000
40 -5.9739 1.00000
41 -5.9711 1.00000
42 -5.9686 1.00000
43 -5.9657 1.00000
44 -5.9644 1.00000
45 -5.9638 1.00000
46 -5.9617 1.00000
47 -5.9602 1.00000
48 -5.9584 1.00000
49 -5.9546 1.00000
50 -5.9537 1.00000
51 -5.8877 1.00000
52 -5.8710 1.00000
53 -5.8680 1.00000
54 -5.8223 1.00000
55 -5.8114 1.00000
56 -5.8089 1.00000
57 -5.8063 1.00000
58 -5.8050 1.00000
59 -5.8023 1.00000
60 -5.6838 1.00000
61 -5.6209 1.00000
62 -5.6152 1.00000
63 -5.6132 1.00000
64 -5.6100 1.00000
65 -5.6070 1.00000
66 -5.5638 1.00000
67 -5.4945 1.00000
68 -5.4880 1.00000
69 -5.4844 1.00000
70 -5.4827 1.00000
71 -5.4798 1.00000
72 -5.4747 1.00000
73 -5.1429 1.00000
74 -5.1418 1.00000
75 -5.1380 1.00000
76 -5.1371 1.00000
77 -5.1358 1.00000
78 -5.1343 1.00000
79 -5.0587 1.00000
80 -5.0434 1.00000
81 -5.0370 1.00000
82 -5.0022 1.00000
83 -4.9861 1.00000
84 -4.9795 1.00000
85 -4.9717 1.00000
86 -4.9713 1.00000
87 -4.9679 1.00000
88 -4.9406 1.00000
89 -4.9375 1.00000
90 -4.9346 1.00000
91 -4.9318 1.00000
92 -4.9293 1.00000
93 -4.9264 1.00000
94 -4.7228 1.00000
95 -4.5833 1.00000
96 -4.5395 1.00000
97 -4.5250 1.00000
98 -4.5233 1.00000
99 -4.5187 1.00000
100 -4.5111 1.00000
101 -4.4865 1.00000
102 -4.4766 1.00000
103 -4.4717 1.00000
104 -4.4705 1.00000
105 -4.4672 1.00000
106 -4.4635 1.00000
107 -4.4618 1.00000
108 -4.4599 1.00000
109 -4.4576 1.00000
110 -4.4557 1.00000
111 -4.4513 1.00000
112 -4.4419 1.00000
113 -4.3631 1.00000
114 -4.3538 1.00000
115 -4.3331 1.00000
116 -4.3310 1.00000
117 -4.3279 1.00000
118 -4.3259 1.00000
119 -4.3207 1.00000
120 -4.2096 1.00000
121 -4.0759 1.00000
122 -4.0495 1.00000
123 -4.0434 1.00000
124 -4.0392 1.00000
125 -4.0328 1.00000
126 -4.0273 1.00000
127 -4.0217 1.00000
128 -4.0205 1.00000
129 -3.9702 1.00000
130 -3.9534 1.00000
131 -3.9521 1.00000
132 -3.9471 1.00000
133 -3.9092 1.00000
134 -3.8916 1.00000
135 -3.8865 1.00000
136 -3.8837 1.00000
137 -3.8758 1.00000
138 -3.8701 1.00000
139 -3.8664 1.00000
140 -3.7566 1.00000
141 -3.7410 1.00000
142 -3.7378 1.00000
143 -3.7357 1.00000
144 -3.7331 1.00000
145 -3.7232 1.00000
146 -3.7175 1.00000
147 -3.7152 1.00000
148 -3.7083 1.00000
149 -3.6752 1.00000
150 -3.6054 1.00000
151 -3.6044 1.00000
152 -3.5100 1.00000
153 -3.5062 1.00000
154 -3.5035 1.00000
155 -3.5023 1.00000
156 -3.4917 1.00000
157 -3.4860 1.00000
158 -3.4197 1.00000
159 -3.4122 1.00000
160 -3.4076 1.00000
161 -3.3904 1.00000
162 -3.2521 1.00000
163 -3.2514 1.00000
164 -3.2493 1.00000
165 -3.2452 1.00000
166 -3.2424 1.00000
167 -3.2341 1.00000
168 -3.1503 1.00000
169 -3.1475 1.00000
170 -3.1445 1.00000
171 -3.1403 1.00000
172 -3.1321 1.00000
173 -3.1298 1.00000
174 -3.1244 1.00000
175 -3.0975 1.00000
176 -3.0872 1.00000
177 -3.0795 1.00000
178 -3.0716 1.00000
179 -3.0615 1.00000
180 -3.0576 1.00000
181 -3.0541 1.00000
182 -3.0515 1.00000
183 -3.0502 1.00000
184 -3.0466 1.00000
185 -3.0447 1.00000
186 -3.0405 1.00000
187 -3.0388 1.00000
188 -3.0357 1.00000
189 -3.0332 1.00000
190 -3.0297 1.00000
191 -3.0278 1.00000
192 -3.0215 1.00000
193 -3.0199 1.00000
194 -3.0173 1.00000
195 -2.9968 1.00000
196 -2.9278 1.00000
197 -2.9171 1.00000
198 -2.9105 1.00000
199 -2.9077 1.00000
200 -2.9042 1.00000
201 -2.9013 1.00000
202 -2.8780 1.00000
203 -2.8646 1.00000
204 -2.8517 1.00000
205 -2.8403 1.00000
206 -2.8362 1.00000
207 -2.8302 1.00000
208 -2.7794 1.00000
209 -2.7652 1.00000
210 -2.7579 1.00000
211 -2.7513 1.00000
212 -2.7429 1.00000
213 -2.7331 1.00000
214 -2.7247 1.00000
215 -2.7199 1.00000
216 -2.7119 1.00000
217 -2.4483 1.00000
218 -2.4122 1.00000
219 -2.3542 1.00000
220 -2.3488 1.00000
221 -2.3404 1.00000
222 -2.3366 1.00000
223 -2.3324 1.00000
224 -2.3304 1.00000
225 -2.2853 1.00000
226 -2.2810 1.00000
227 -2.2765 1.00000
228 -2.2733 1.00000
229 -2.2695 1.00000
230 -2.2631 1.00000
231 -2.2193 1.00000
232 -2.2178 1.00000
233 -2.2121 1.00000
234 -2.1587 1.00000
235 -2.1457 1.00000
236 -2.1242 1.00000
237 -2.0768 1.00000
238 -2.0746 1.00000
239 -2.0718 1.00000
240 -2.0651 1.00000
241 -2.0616 1.00000
242 -2.0554 1.00000
243 -1.9917 1.00000
244 -1.9830 1.00000
245 -1.9807 1.00000
246 -1.9769 1.00000
247 -1.9011 1.00000
248 -1.8545 1.00000
249 -1.7082 1.00000
250 -1.6955 1.00000
251 -1.6844 1.00000
252 -1.6774 1.00000
253 -1.6761 1.00000
254 -1.6711 1.00000
255 -1.6328 1.00000
256 -1.6275 1.00000
257 -1.6116 1.00000
258 -1.6037 1.00000
259 -1.5984 1.00000
260 -1.5940 1.00000
261 -1.5933 1.00000
262 -1.5886 1.00000
263 -1.5677 1.00000
264 -1.5650 1.00000
265 -1.5615 1.00000
266 -1.5611 1.00000
267 -1.5529 1.00000
268 -1.5463 1.00000
269 -1.4006 1.00000
270 -1.3919 1.00000
271 -1.3878 1.00000
272 -1.3811 1.00000
273 -1.3762 1.00000
274 -1.3718 1.00000
275 -1.3475 1.00000
276 -1.3257 1.00000
277 -1.3215 1.00000
278 -1.3182 1.00000
279 -1.3043 1.00000
280 -1.2791 1.00000
281 -1.2737 1.00000
282 -1.2691 1.00000
283 -1.2664 1.00000
284 -1.2622 1.00000
285 -1.2374 1.00000
286 -1.2326 1.00000
287 -1.1525 1.00000
288 -1.1310 1.00000
289 -1.1169 1.00000
290 -1.1104 1.00000
291 -1.1066 1.00000
292 -1.0988 1.00000
293 -1.0974 1.00000
294 -1.0856 1.00000
295 -0.9961 1.00000
296 -0.9935 1.00000
297 -0.9927 1.00000
298 -0.8180 1.00000
299 -0.8124 1.00000
300 -0.7698 1.00000
301 -0.5963 1.00000
302 -0.5943 1.00000
303 -0.5860 1.00000
304 -0.5836 1.00000
305 -0.5800 1.00000
306 -0.5791 1.00000
307 -0.5210 1.00000
308 -0.5184 1.00000
309 -0.4541 1.00000
310 -0.4017 1.00000
311 -0.3877 1.00000
312 -0.3820 1.00000
313 -0.3789 1.00000
314 -0.3503 1.00000
315 -0.3369 1.00000
316 -0.2698 1.00000
317 -0.2496 1.00000
318 -0.2328 1.00000
319 -0.1831 1.00059
320 -0.1817 1.00067
321 -0.1803 1.00077
322 -0.0729 0.83650
323 -0.0692 0.79011
324 -0.0222 0.09301
325 -0.0212 0.08380
326 -0.0178 0.05538
327 -0.0145 0.03161
328 -0.0122 0.01785
329 -0.0086 -0.00029
330 -0.0050 -0.01390
331 -0.0039 -0.01742
332 -0.0013 -0.02391
333 0.0053 -0.03358
334 0.0080 -0.03504
335 0.0166 -0.03350
336 0.0498 -0.00770
337 0.0507 -0.00725
338 0.0515 -0.00691
339 0.1420 -0.00000
340 0.1886 -0.00000
341 0.2075 -0.00000
342 0.2117 -0.00000
343 0.2174 -0.00000
344 0.2259 -0.00000
345 0.2294 -0.00000
346 0.2314 -0.00000
347 0.2457 -0.00000
348 0.2478 -0.00000
349 0.2495 -0.00000
350 0.2543 -0.00000
351 0.2564 -0.00000
352 0.2583 -0.00000
353 0.2964 -0.00000
354 0.3503 -0.00000
355 0.5330 -0.00000
356 0.5338 -0.00000
357 0.5361 -0.00000
358 0.5624 -0.00000
359 0.5629 -0.00000
360 0.5634 -0.00000
361 0.6422 -0.00000
362 0.8934 -0.00000
363 0.9028 -0.00000
364 0.9302 -0.00000
365 2.0149 0.00000
366 2.0165 0.00000
367 2.0171 0.00000
368 2.0181 0.00000
369 2.0201 0.00000
370 2.0219 0.00000
371 2.2633 0.00000
372 2.3015 0.00000
373 2.3119 0.00000
374 2.3215 0.00000
375 2.3342 0.00000
376 2.3394 0.00000
377 2.3611 0.00000
378 2.3849 0.00000
379 2.4712 0.00000
380 2.5424 0.00000
381 2.5528 0.00000
382 2.5559 0.00000
383 2.5573 0.00000
384 2.5821 0.00000
385 2.5968 0.00000
386 2.6831 0.00000
387 2.6917 0.00000
388 2.6977 0.00000
389 3.0264 0.00000
390 3.0327 0.00000
391 3.0394 0.00000
392 3.6210 0.00000
393 3.6513 0.00000
394 3.6620 0.00000
395 3.6689 0.00000
396 3.7004 0.00000
397 3.7393 0.00000
398 3.8374 0.00000
399 4.4992 0.00000
400 4.5470 0.00000
401 4.5905 0.00000
402 4.6241 0.00000
403 4.6436 0.00000
404 4.6831 0.00000
405 4.7572 0.00000
406 5.1813 0.00000
407 5.2819 0.00000
408 5.3867 0.00000
409 5.4990 0.00000
410 5.5141 0.00000
411 5.5296 0.00000
412 5.5359 0.00000
413 5.5663 0.00000
414 5.6034 0.00000
415 5.7524 0.00000
416 5.8535 0.00000
417 5.9493 0.00000
418 5.9763 0.00000
419 5.9990 0.00000
420 6.0524 0.00000
421 6.0791 0.00000
422 6.0890 0.00000
423 6.1179 0.00000
424 6.2493 0.00000
425 6.3362 0.00000
426 6.3732 0.00000
427 6.5007 0.00000
428 6.5238 0.00000
429 6.5412 0.00000
430 6.5585 0.00000
431 6.5951 0.00000
432 6.6587 0.00000
433 6.6856 0.00000
434 6.7168 0.00000
435 6.7258 0.00000
436 6.7917 0.00000
437 6.9016 0.00000
438 7.0921 0.00000
439 7.1411 0.00000
440 7.2164 0.00000
441 7.2362 0.00000
442 7.2856 0.00000
443 7.3029 0.00000
444 7.3300 0.00000
445 7.3470 0.00000
446 7.3888 0.00000
447 7.4744 0.00000
448 7.5105 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -23.4116 1.00000
2 -21.3519 1.00000
3 -21.0154 1.00000
4 -20.4870 1.00000
5 -11.2281 1.00000
6 -9.4137 1.00000
7 -9.2247 1.00000
8 -8.7269 1.00000
9 -8.3741 1.00000
10 -8.1177 1.00000
11 -8.1153 1.00000
12 -8.0480 1.00000
13 -7.4134 1.00000
14 -7.2691 1.00000
15 -7.2278 1.00000
16 -7.2257 1.00000
17 -7.0990 1.00000
18 -7.0157 1.00000
19 -6.9718 1.00000
20 -6.9257 1.00000
21 -6.8976 1.00000
22 -6.8912 1.00000
23 -6.8802 1.00000
24 -6.8748 1.00000
25 -6.7118 1.00000
26 -6.7104 1.00000
27 -6.6554 1.00000
28 -6.5539 1.00000
29 -6.5528 1.00000
30 -6.5163 1.00000
31 -6.4882 1.00000
32 -6.4870 1.00000
33 -6.3872 1.00000
34 -6.3825 1.00000
35 -6.3514 1.00000
36 -6.2727 1.00000
37 -6.2713 1.00000
38 -6.2610 1.00000
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soft charge-density along one line, spin component 1
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soft charge-density along one line, spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.70021
E6 (eV) : -19.9331
E8 (eV) : -17.7671
% 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 388377.64320387628.66274************ -483.46286 -162.42645 35.05629
Hartree398689.27715398079.51525************ -301.70807 -110.00400 74.67540
E(xc) -2990.20553 -2990.69579 -3009.69467 -0.73652 -0.23917 -0.21074
Local ************************805093.33249 762.82809 275.70587 -109.96939
n-local 306.28802 306.90561 243.80022 -0.25182 -0.25018 -0.21251
augment 3335.73123 3335.62657 3451.89439 0.95199 -0.42225 -0.30663
Kinetic 9845.02530 9846.17480 10188.18661 22.77529 -4.49852 1.60838
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.67190 -39.61675 -26.66831 0.02600 0.01876 -0.01859
-------------------------------------------------------------------------------------
Total -69.48030 -67.63157 2.94545 0.42210 -2.11593 0.62221
in kB -35.99476 -35.03701 1.52591 0.21867 -1.09617 0.32234
external pressure = -23.17 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
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5.543449320 9.601536500 0.000000000 0.000000000 0.104149997 0.000000000
0.000000000 0.000000000 29.052411640 0.000000000 0.000000000 0.034420550
length of vectors
11.086899180 11.086899184 29.052411640 0.104149997 0.104149997 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.114E+01 0.163E+01 0.287E+04 -.114E+01 -.162E+01 -.287E+04 0.292E-02 -.976E-02 -.101E+01 -.324E-03 -.183E-02 -.229E-01
0.208E+00 -.219E+01 0.106E+04 -.214E+00 0.220E+01 -.106E+04 0.101E-01 -.110E-01 -.378E+00 -.186E-03 0.457E-03 -.441E-01
-.250E+01 0.332E+00 0.107E+04 0.251E+01 -.294E+00 -.107E+04 -.971E-02 -.329E-01 -.423E+00 -.702E-03 -.402E-02 -.435E-01
-.278E+01 -.337E+01 0.107E+04 0.280E+01 0.339E+01 -.107E+04 -.190E-01 -.118E-01 -.397E+00 -.108E-02 0.321E-03 -.436E-01
0.355E+01 0.105E+01 0.107E+04 -.354E+01 -.101E+01 -.107E+04 -.519E-02 -.281E-01 -.343E+00 -.499E-03 -.342E-02 -.441E-01
0.601E-01 0.934E+00 0.105E+04 -.496E-01 -.942E+00 -.105E+04 -.841E-02 0.908E-02 -.392E+00 -.281E-03 0.307E-02 -.436E-01
0.365E+01 0.454E+01 0.105E+04 -.353E+01 -.450E+01 -.105E+04 -.116E+00 -.349E-01 -.512E+00 -.548E-03 -.987E-03 -.436E-01
-.141E+00 -.253E+01 0.106E+04 0.171E+00 0.255E+01 -.106E+04 -.300E-01 -.191E-01 -.363E+00 -.149E-02 0.270E-02 -.437E-01
-.850E-01 0.237E+01 0.106E+04 0.159E+00 -.234E+01 -.106E+04 -.684E-01 -.191E-01 -.476E+00 -.992E-03 -.146E-02 -.432E-01
-.349E+01 0.119E+00 0.108E+04 0.348E+01 -.905E-01 -.108E+04 0.957E-02 -.233E-01 -.367E+00 0.205E-03 -.305E-02 -.425E-01
-.430E+00 -.566E+01 0.108E+04 0.420E+00 0.563E+01 -.108E+04 0.155E-01 0.317E-01 -.359E+00 0.320E-04 0.125E-02 -.433E-01
0.250E+01 0.892E+00 0.108E+04 -.251E+01 -.897E+00 -.108E+04 0.197E-01 0.137E-01 -.306E+00 0.991E-03 -.237E-02 -.432E-01
0.277E+01 -.446E+01 0.107E+04 -.280E+01 0.443E+01 -.107E+04 0.250E-01 0.240E-01 -.355E+00 0.123E-02 0.136E-02 -.438E-01
-.312E+01 0.390E+01 0.106E+04 0.308E+01 -.391E+01 -.106E+04 0.401E-01 0.113E-01 -.410E+00 0.504E-03 -.674E-03 -.421E-01
0.204E+00 0.681E+00 0.105E+04 -.239E+00 -.704E+00 -.105E+04 0.381E-01 0.198E-01 -.422E+00 0.113E-02 0.382E-02 -.429E-01
0.169E+00 0.610E+01 0.106E+04 -.211E+00 -.612E+01 -.106E+04 0.454E-01 0.233E-01 -.393E+00 0.105E-02 -.264E-03 -.425E-01
-.204E+00 -.283E+01 0.105E+04 0.193E+00 0.276E+01 -.105E+04 0.135E-01 0.654E-01 -.476E+00 0.640E-03 0.329E-02 -.429E-01
0.114E+02 0.177E+02 -.758E+03 -.112E+02 -.176E+02 0.758E+03 -.124E+00 -.447E-01 0.112E+00 0.168E-02 -.898E-03 -.305E-01
0.147E+02 -.565E+01 -.738E+03 -.147E+02 0.563E+01 0.737E+03 0.283E-01 0.213E-01 0.370E+00 0.188E-02 -.153E-02 -.301E-01
0.928E+01 0.904E+01 -.779E+03 -.924E+01 -.903E+01 0.779E+03 -.122E-01 0.344E-02 0.325E+00 -.859E-03 -.247E-02 -.316E-01
0.197E+01 -.459E+01 -.771E+03 -.199E+01 0.457E+01 0.770E+03 0.308E-01 0.258E-01 0.405E+00 -.106E-02 -.276E-02 -.310E-01
0.200E+01 0.142E+02 -.783E+03 -.200E+01 -.142E+02 0.783E+03 0.542E-02 0.312E-01 0.362E+00 0.167E-02 0.318E-02 -.311E-01
-.410E+01 -.509E+01 -.786E+03 0.411E+01 0.510E+01 0.785E+03 -.117E-02 0.192E-02 0.404E+00 -.787E-03 0.149E-02 -.307E-01
0.252E+01 0.615E+01 -.787E+03 -.253E+01 -.618E+01 0.787E+03 0.115E-01 0.352E-01 0.387E+00 -.841E-03 0.167E-02 -.318E-01
0.688E+01 -.580E+01 -.777E+03 -.686E+01 0.586E+01 0.776E+03 -.158E-01 -.605E-01 0.420E+00 0.140E-02 0.309E-02 -.305E-01
-.155E+02 -.879E+01 -.744E+03 0.155E+02 0.878E+01 0.744E+03 0.238E-02 0.218E-01 0.336E+00 -.169E-02 -.326E-02 -.298E-01
-.869E+01 0.145E+02 -.740E+03 0.872E+01 -.145E+02 0.740E+03 -.611E-01 0.360E-01 0.357E+00 0.910E-03 -.147E-02 -.302E-01
-.178E+01 -.970E+01 -.715E+03 0.182E+01 0.972E+01 0.714E+03 -.328E-01 -.136E-01 0.298E+00 0.860E-03 -.168E-02 -.293E-01
-.983E+01 0.564E+01 -.768E+03 0.987E+01 -.576E+01 0.768E+03 -.329E-01 0.138E+00 0.461E+00 -.173E-02 -.295E-02 -.312E-01
-.666E+01 -.147E+02 -.754E+03 0.663E+01 0.148E+02 0.753E+03 0.327E-01 -.129E+00 0.526E+00 -.175E-02 0.987E-03 -.305E-01
-.147E+01 -.115E+01 -.791E+03 0.147E+01 0.115E+01 0.790E+03 0.460E-02 0.106E-02 0.338E+00 -.169E-02 0.132E-02 -.315E-01
0.389E+01 -.176E+02 -.763E+03 -.390E+01 0.177E+02 0.763E+03 0.188E-01 -.165E-01 0.369E+00 0.112E-02 0.241E-02 -.298E-01
-.307E+01 0.665E+01 -.785E+03 0.308E+01 -.666E+01 0.785E+03 -.108E-01 0.107E-01 0.371E+00 0.862E-03 0.293E-02 -.307E-01
0.148E+02 0.559E+02 -.240E+04 -.153E+02 -.567E+02 0.240E+04 0.554E+00 0.771E+00 0.254E+01 0.245E-02 0.133E-03 0.179E-01
0.240E+02 0.605E+02 -.261E+04 -.241E+02 -.609E+02 0.261E+04 0.617E-01 0.302E+00 0.920E+00 0.244E-02 0.353E-02 0.126E-01
0.668E+02 0.524E+02 -.251E+04 -.674E+02 -.530E+02 0.251E+04 0.600E+00 0.687E+00 0.228E+01 0.342E-02 -.201E-03 0.135E-01
-.149E+02 0.664E+02 -.258E+04 0.149E+02 -.666E+02 0.258E+04 -.399E-01 0.166E+00 0.789E+00 0.954E-03 0.448E-02 0.135E-01
0.212E+02 -.796E+02 -.246E+04 -.210E+02 0.804E+02 0.246E+04 -.197E+00 -.741E+00 0.160E+01 0.295E-02 -.201E-02 0.137E-01
0.932E+01 -.227E+02 -.263E+04 -.939E+01 0.227E+02 0.263E+04 0.695E-01 -.312E-01 0.826E+00 0.179E-02 0.225E-02 0.105E-01
0.483E+02 -.310E+02 -.257E+04 -.487E+02 0.313E+02 0.257E+04 0.319E+00 -.225E+00 0.111E+01 0.223E-02 -.976E-03 0.113E-01
0.701E+01 0.812E+01 -.264E+04 -.702E+01 -.812E+01 0.264E+04 0.164E-01 0.883E-02 0.920E+00 0.981E-03 0.296E-02 0.106E-01
0.139E+02 0.207E+02 -.264E+04 -.140E+02 -.208E+02 0.264E+04 0.441E-01 0.123E+00 0.921E+00 -.103E-02 0.462E-03 0.942E-02
0.315E+01 0.114E+02 -.262E+04 -.319E+01 -.114E+02 0.262E+04 0.507E-01 0.262E-01 0.957E+00 -.216E-02 -.221E-02 0.111E-01
-.237E+02 0.199E+02 -.263E+04 0.237E+02 -.200E+02 0.263E+04 0.922E-02 0.835E-01 0.876E+00 -.237E-02 0.124E-02 0.100E-01
-.765E+02 0.205E+02 -.251E+04 0.770E+02 -.207E+02 0.251E+04 -.506E+00 0.181E+00 0.814E+00 -.371E-02 -.184E-02 0.150E-01
-.102E+02 -.173E+02 -.264E+04 0.103E+02 0.174E+02 0.264E+04 -.581E-01 -.764E-01 0.882E+00 -.172E-02 -.160E-03 0.104E-01
-.423E+02 -.824E+02 -.248E+04 0.427E+02 0.829E+02 0.248E+04 -.367E+00 -.413E+00 0.179E+00 -.215E-02 -.389E-02 0.139E-01
-.591E+01 -.457E+02 -.262E+04 0.594E+01 0.458E+02 0.262E+04 -.194E-01 -.992E-01 0.854E+00 -.105E-02 -.702E-03 0.103E-01
-.311E+02 -.289E+02 -.262E+04 0.311E+02 0.290E+02 0.262E+04 -.323E-01 -.391E-01 0.893E+00 -.318E-02 -.273E-02 0.123E-01
-.607E+02 0.717E+02 -.286E+03 0.669E+02 -.789E+02 0.286E+03 -.548E+01 0.676E+01 -.622E+00 -.498E-03 -.206E-03 0.840E-02
-.485E+02 -.714E+02 -.278E+03 0.516E+02 0.763E+02 0.275E+03 -.340E+01 -.540E+01 0.289E+01 -.516E-03 -.138E-02 0.592E-02
-.420E+02 0.237E+02 -.305E+03 0.493E+02 -.261E+02 0.306E+03 -.747E+01 0.258E+01 -.108E+01 0.200E-02 -.581E-03 0.637E-02
0.161E+02 -.942E+02 -.314E+03 -.161E+02 0.102E+03 0.315E+03 -.635E-01 -.794E+01 -.770E+00 0.132E-02 -.113E-02 0.447E-02
-.207E+01 -.356E+02 -.174E+04 -.357E+02 0.408E+02 0.176E+04 0.367E+02 -.412E+01 -.161E+02 -.830E-04 -.708E-02 0.468E-01
0.171E+03 0.841E+01 -.183E+04 -.207E+03 -.346E+02 0.182E+04 0.362E+02 0.262E+02 0.595E+01 0.102E-01 -.294E-02 0.297E-01
-.284E+03 0.103E+03 -.156E+04 0.323E+03 -.109E+03 0.154E+04 -.401E+02 0.717E+01 0.211E+02 -.275E-01 0.482E-02 0.316E-01
0.171E+03 -.180E+03 -.158E+04 -.202E+03 0.213E+03 0.157E+04 0.323E+02 -.343E+02 0.694E+01 0.205E-01 -.233E-01 0.194E-01
0.222E+02 0.167E+03 -.166E+04 -.250E+02 -.173E+03 0.167E+04 0.309E+01 0.678E+01 -.757E+01 0.161E-02 0.685E-02 0.811E-02
-----------------------------------------------------------------------------------------------
-.522E+02 0.155E+01 -.992E+01 0.199E-12 0.227E-12 -.150E-10 0.522E+02 -.153E+01 0.111E+02 0.689E-02 -.245E-01 -.119E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00387 6.36705 0.01814 0.002633 -0.002851 -0.006578
9.61994 8.76678 0.01325 -0.000593 -0.002105 0.001308
8.23411 6.36727 0.01543 -0.002485 -0.002249 -0.020786
6.84582 8.76802 0.02004 -0.000301 -0.001689 -0.012488
12.38948 3.96483 0.01972 0.005314 -0.004160 -0.008320
11.00599 1.56283 0.02807 0.001188 -0.003549 -0.005843
9.61994 3.96453 0.01915 -0.000027 -0.004225 -0.017011
2.69190 1.56662 0.02334 -0.000034 0.001581 0.002233
15.16080 8.76684 0.02404 0.003255 -0.002489 -0.007618
13.77290 6.36760 0.01438 0.002138 -0.002433 -0.002705
12.38898 8.76539 0.01985 0.002811 -0.004094 0.004441
5.45942 6.36714 0.01125 0.000631 -0.002910 -0.008656
8.23231 1.56154 0.02423 0.001175 -0.001762 -0.004776
6.84794 3.96329 0.01580 -0.002768 -0.000641 -0.013135
5.46119 1.56379 0.02782 0.000247 -0.002449 0.002182
4.07467 3.96361 0.01903 0.001189 0.000788 -0.007459
12.39023 7.16241 2.31737 0.003915 -0.001460 -0.007985
11.00822 4.75978 2.31321 0.004362 0.001394 -0.027743
9.62182 7.16581 2.31102 0.000956 0.001380 -0.020181
13.77732 4.76192 2.30990 0.007395 0.001451 -0.002295
11.00657 9.56194 2.32180 0.001827 0.004049 -0.007168
4.08483 2.36636 2.32965 0.002272 0.007609 -0.004090
8.23836 9.56969 2.31127 -0.000782 0.007504 -0.014763
12.39963 2.36192 2.32287 0.005041 0.008154 -0.003931
8.23578 4.76067 2.30452 -0.003174 0.002469 -0.023160
6.84638 7.16418 2.30347 0.005267 -0.000875 -0.016288
5.46247 4.76033 2.30501 0.005092 0.006480 -0.010229
15.16106 7.16134 2.30998 0.001526 0.000441 -0.012114
9.62158 2.35798 2.31688 -0.002360 0.007036 -0.013021
13.77502 9.56258 2.32359 0.003827 0.000742 -0.010319
6.84804 2.36181 2.32167 0.004634 0.007771 -0.012281
16.54977 9.56182 2.32610 0.003037 0.005018 -0.016554
5.46882 3.16148 4.58591 0.023093 0.018202 0.026600
4.07274 5.55782 4.55292 0.006243 0.006602 0.003685
2.69504 3.15845 4.58451 0.019792 0.011586 0.012714
12.38880 5.55431 4.56997 0.007535 0.005925 -0.013841
6.84675 0.75877 4.58650 0.005974 0.008532 -0.007555
11.00545 7.96140 4.57978 0.004497 0.011300 -0.018456
4.07779 0.76364 4.58444 0.003937 0.005630 -0.010765
13.77789 7.96602 4.57347 0.004021 0.001346 -0.008075
9.62879 5.55832 4.55673 -0.003224 0.011043 -0.024755
8.24318 3.15409 4.56169 -0.022839 0.012304 -0.010645
6.85402 5.56345 4.54229 0.008120 -0.005425 -0.012991
11.01585 3.14662 4.56996 0.001133 0.012869 -0.024316
8.23343 7.98197 4.55181 0.003428 -0.005040 -0.016157
1.30748 0.76269 4.58530 0.003115 0.008504 -0.018061
5.46266 7.96622 4.56977 0.004142 0.008060 -0.033319
9.62259 0.75799 4.58557 -0.003014 0.013201 -0.016539
6.84782 3.95478 6.83365 0.005076 0.028107 0.059131
5.45712 1.54713 6.89046 0.011823 0.015236 -0.006322
4.05471 3.96296 6.86599 0.030722 0.032712 0.038340
8.23602 1.55188 6.87943 0.008151 0.010985 -0.011766
5.46489 6.37536 6.81564 0.005062 0.033830 -0.031199
15.15978 8.76129 6.88695 0.007698 0.008244 -0.013845
13.76257 6.36853 6.84522 0.010664 0.009011 0.008913
12.38987 8.76025 6.88667 0.005910 0.014087 -0.010743
2.68602 1.55366 6.89066 0.011449 0.010635 -0.011699
12.38697 3.95661 6.87928 0.005183 0.012359 -0.019430
11.00564 1.55363 6.89061 0.003722 0.013430 -0.025661
9.64467 3.95506 6.83891 0.027598 0.008191 -0.063440
9.62261 8.76714 6.88033 -0.002744 -0.004597 -0.022766
8.25857 6.39213 6.80667 0.016848 0.029969 -0.017832
6.85153 8.76655 6.87932 0.006067 -0.001329 -0.025121
11.00943 6.36231 6.87793 -0.002902 0.004268 -0.030004
8.22195 3.87959 9.28594 0.707660 -0.404151 -0.130016
8.10822 5.37448 8.79773 -0.284657 -0.496013 0.246513
5.57041 4.81901 9.48786 -0.160502 0.187536 -0.050314
4.67423 6.09245 9.44748 -0.065867 -0.317342 -0.035788
7.60291 4.61488 9.23113 -1.033936 1.073237 -1.425006
4.63775 5.11367 9.35274 0.201221 0.065941 0.201443
8.77349 3.70573 11.08049 -1.286592 0.198962 1.626123
6.53261 4.98369 11.57437 1.369004 -1.021228 0.443439
7.50161 3.89462 11.83976 0.280179 0.339355 -0.213138
-----------------------------------------------------------------------------------
total drift: -0.000345 0.000902 0.011546
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.4981262482 eV
energy without entropy= -454.4975875591 energy(sigma->0) = -454.49794669
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.791
2 0.375 0.213 7.202 7.791
3 0.375 0.214 7.202 7.791
4 0.375 0.214 7.203 7.792
5 0.375 0.214 7.202 7.791
6 0.376 0.214 7.202 7.792
7 0.375 0.214 7.202 7.791
8 0.376 0.214 7.202 7.792
9 0.375 0.214 7.202 7.791
10 0.375 0.213 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.374 0.213 7.203 7.791
13 0.375 0.214 7.202 7.791
14 0.375 0.213 7.203 7.791
15 0.375 0.215 7.201 7.791
16 0.375 0.214 7.202 7.791
17 0.365 0.273 7.198 7.835
18 0.366 0.274 7.197 7.837
19 0.365 0.273 7.197 7.836
20 0.366 0.274 7.198 7.837
21 0.365 0.272 7.198 7.835
22 0.366 0.273 7.197 7.836
23 0.365 0.273 7.197 7.836
24 0.366 0.274 7.195 7.835
25 0.366 0.274 7.197 7.837
26 0.365 0.274 7.198 7.837
27 0.366 0.274 7.198 7.838
28 0.365 0.273 7.198 7.836
29 0.365 0.274 7.197 7.836
30 0.365 0.273 7.197 7.835
31 0.365 0.273 7.198 7.836
32 0.366 0.273 7.196 7.834
33 0.366 0.276 7.190 7.832
34 0.366 0.274 7.200 7.840
35 0.366 0.275 7.194 7.834
36 0.365 0.273 7.198 7.836
37 0.365 0.272 7.199 7.835
38 0.365 0.271 7.199 7.835
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 7.839
42 0.366 0.274 7.198 7.839
43 0.367 0.275 7.199 7.841
44 0.366 0.275 7.199 7.839
45 0.366 0.273 7.202 7.842
46 0.366 0.274 7.198 7.837
47 0.366 0.274 7.196 7.836
48 0.365 0.273 7.199 7.837
49 0.362 0.220 7.206 7.788
50 0.374 0.212 7.208 7.794
51 0.363 0.212 7.207 7.782
52 0.375 0.214 7.207 7.796
53 0.372 0.217 7.216 7.804
54 0.375 0.214 7.204 7.793
55 0.377 0.216 7.207 7.800
56 0.376 0.215 7.202 7.793
57 0.375 0.214 7.203 7.793
58 0.376 0.215 7.203 7.794
59 0.375 0.215 7.203 7.792
60 0.377 0.218 7.215 7.810
61 0.377 0.217 7.200 7.794
62 0.384 0.225 7.220 7.829
63 0.375 0.215 7.203 7.794
64 0.376 0.216 7.203 7.794
65 1.190 0.689 0.381 2.260
66 1.137 0.636 0.331 2.103
67 1.156 0.638 0.344 2.138
68 1.168 0.618 0.344 2.130
69 0.148 0.641 0.000 0.789
70 0.148 0.637 0.000 0.785
71 0.156 0.618 0.000 0.774
72 0.156 0.617 0.000 0.773
73 0.526 0.684 0.097 1.308
--------------------------------------------------
tot 29.48 21.41 462.36 513.24
magnetization (x)
# of ion s p d tot
------------------------------------------
1 -0.000 -0.000 0.000 0.000
2 -0.000 -0.000 0.000 0.000
3 -0.000 -0.000 0.000 0.000
4 -0.000 -0.000 -0.000 -0.000
5 -0.000 -0.000 -0.000 -0.000
6 -0.000 -0.000 -0.000 -0.000
7 -0.000 -0.000 -0.000 -0.000
8 -0.000 -0.000 -0.000 -0.000
9 -0.000 -0.000 -0.000 -0.000
10 -0.000 -0.000 0.000 0.000
11 -0.000 -0.000 0.000 0.000
12 -0.000 -0.000 0.000 0.000
13 -0.000 -0.000 -0.000 -0.000
14 -0.000 -0.000 0.000 0.000
15 -0.000 -0.000 -0.000 -0.000
16 -0.000 -0.000 -0.000 -0.000
17 0.000 -0.000 0.000 0.000
18 -0.000 -0.000 -0.000 -0.000
19 0.000 -0.000 0.000 0.000
20 -0.000 -0.000 -0.000 -0.000
21 0.000 -0.000 0.000 0.000
22 -0.000 -0.000 -0.000 -0.000
23 -0.000 -0.000 -0.000 -0.000
24 -0.000 -0.000 -0.000 -0.000
25 -0.000 -0.000 -0.000 -0.000
26 -0.000 -0.000 -0.000 -0.000
27 -0.000 -0.000 -0.000 -0.000
28 -0.000 -0.000 0.000 0.000
29 -0.000 -0.000 -0.000 -0.000
30 0.000 -0.000 0.000 0.000
31 -0.000 -0.000 -0.000 -0.000
32 -0.000 -0.000 -0.000 -0.000
33 -0.000 -0.000 -0.000 -0.000
34 -0.000 -0.000 -0.000 -0.000
35 -0.000 -0.000 -0.000 -0.000
36 0.000 -0.000 0.000 0.000
37 0.000 -0.000 0.000 0.000
38 0.000 -0.000 0.000 0.000
39 -0.000 -0.000 0.000 0.000
40 0.000 -0.000 0.000 0.000
41 -0.000 -0.000 -0.000 -0.000
42 -0.000 -0.000 -0.000 -0.000
43 -0.000 -0.000 -0.000 -0.000
44 -0.000 -0.000 -0.000 -0.000
45 -0.000 -0.000 0.000 0.000
46 -0.000 -0.000 -0.000 -0.000
47 -0.000 -0.000 -0.000 -0.000
48 -0.000 -0.000 0.000 -0.000
49 -0.000 -0.000 -0.000 -0.000
50 -0.000 -0.000 -0.000 -0.000
51 -0.000 -0.000 -0.000 -0.000
52 -0.000 -0.000 0.000 0.000
53 -0.000 -0.000 -0.000 -0.000
54 0.000 -0.000 0.000 0.000
55 -0.000 -0.000 0.000 0.000
56 0.000 -0.000 0.000 0.000
57 0.000 -0.000 0.000 0.000
58 -0.000 -0.000 -0.000 -0.000
59 0.000 -0.000 0.000 0.000
60 -0.000 -0.000 -0.000 -0.000
61 0.000 -0.000 0.000 0.000
62 -0.000 -0.000 -0.000 -0.000
63 0.000 -0.000 0.000 0.000
64 0.000 -0.000 0.000 0.000
65 0.000 0.000 -0.000 -0.000
66 -0.000 -0.000 -0.000 -0.000
67 -0.000 0.000 -0.000 -0.000
68 0.000 -0.000 -0.000 -0.000
69 0.000 -0.000 -0.000 -0.000
70 0.000 -0.000 0.000 -0.000
71 0.000 0.000 -0.000 0.000
72 0.000 0.000 -0.000 0.000
73 0.000 0.000 0.000 0.000
--------------------------------------------------
tot -0.00 0.00 -0.00 -0.00
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 6516.071
User time (sec): 5952.194
System time (sec): 563.878
Elapsed time (sec): 6520.653
Maximum memory used (kb): 221296.
Average memory used (kb): N/A
Minor page faults: 215841
Major page faults: 0
Voluntary context switches: 3714