./iterations/neb1_max2_image02_iter14_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 2024.09.27 17:56:23
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- 3 2.77 10 2.77 11 2.77 2 2.77 7 2.77 5 2.77 19 2.79 17 2.80
18 2.80
2 0.411 0.913 0.000- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80
21 2.81
3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.77 14 2.77 26 2.79 19 2.80
25 2.80
4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 8 2.77 3 2.77 2 2.77 26 2.79 23 2.80
32 2.80
5 0.911 0.413 0.001- 7 2.77 6 2.77 8 2.77 1 2.77 16 2.77 10 2.77 20 2.79 18 2.79
24 2.81
6 0.911 0.163 0.001- 4 2.77 9 2.77 5 2.77 8 2.77 7 2.77 13 2.77 29 2.79 24 2.80
32 2.81
7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 3 2.77 13 2.77 25 2.79 18 2.80
29 2.80
8 0.161 0.163 0.001- 16 2.77 15 2.77 2 2.77 5 2.77 6 2.77 4 2.77 23 2.79 24 2.80
22 2.81
9 0.911 0.913 0.001- 13 2.77 6 2.77 12 2.77 10 2.77 4 2.77 11 2.77 28 2.79 30 2.80
32 2.80
10 0.911 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 28 2.80 20 2.80
17 2.80
11 0.661 0.913 0.001- 2 2.77 10 2.77 15 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80
30 2.80
12 0.161 0.663 0.000- 9 2.77 4 2.77 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- 7 2.77 13 2.77 15 2.77 16 2.77 3 2.77 12 2.78 27 2.79 25 2.79
31 2.81
15 0.411 0.163 0.001- 2 2.77 11 2.77 8 2.77 13 2.77 14 2.77 16 2.77 22 2.80 31 2.80
21 2.80
16 0.161 0.413 0.001- 8 2.77 15 2.77 5 2.77 14 2.77 12 2.77 10 2.78 27 2.79 20 2.79
22 2.81
17 0.744 0.746 0.080- 36 2.77 40 2.77 19 2.77 21 2.77 30 2.77 38 2.77 28 2.77 20 2.77
18 2.77 1 2.80 10 2.80 11 2.80
18 0.745 0.496 0.080- 41 2.75 36 2.76 20 2.77 25 2.77 17 2.77 24 2.77 29 2.77 44 2.78
19 2.78 5 2.79 7 2.80 1 2.80
19 0.495 0.746 0.080- 45 2.76 41 2.77 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 0.079- 34 2.75 24 2.77 18 2.77 36 2.77 28 2.77 17 2.77 27 2.77 22 2.77
35 2.78 5 2.79 16 2.79 10 2.80
21 0.495 0.996 0.080- 19 2.77 23 2.77 30 2.77 38 2.77 17 2.77 39 2.77 37 2.77 31 2.77
22 2.77 15 2.80 11 2.80 2 2.81
22 0.245 0.246 0.080- 33 2.76 27 2.76 35 2.76 31 2.77 39 2.77 23 2.77 24 2.77 21 2.77
20 2.77 15 2.80 8 2.81 16 2.81
23 0.245 0.996 0.080- 45 2.75 24 2.76 21 2.77 22 2.77 19 2.77 39 2.77 32 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 2.76 35 2.76 23 2.76 20 2.77 22 2.77 18 2.77 46 2.77 29 2.78
32 2.78 8 2.80 6 2.80 5 2.81
25 0.495 0.496 0.079- 43 2.75 41 2.77 42 2.77 31 2.77 18 2.77 27 2.77 29 2.77 26 2.78
19 2.78 7 2.79 14 2.79 3 2.80
26 0.244 0.746 0.079- 43 2.75 45 2.76 32 2.77 28 2.77 27 2.77 25 2.78 19 2.78 47 2.78
23 2.78 4 2.79 3 2.79 12 2.80
27 0.245 0.496 0.079- 43 2.76 34 2.76 22 2.76 31 2.77 20 2.77 28 2.77 26 2.77 25 2.77
33 2.78 16 2.79 14 2.79 12 2.80
28 0.995 0.746 0.080- 34 2.76 20 2.77 32 2.77 40 2.77 26 2.77 17 2.77 30 2.77 27 2.77
47 2.78 9 2.79 10 2.80 12 2.80
29 0.745 0.245 0.080- 42 2.75 44 2.76 32 2.77 30 2.77 18 2.77 31 2.77 25 2.77 24 2.78
48 2.78 6 2.79 13 2.80 7 2.80
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 33 2.76 22 2.77 30 2.77 27 2.77 21 2.77 25 2.77 29 2.77
37 2.78 15 2.80 13 2.80 14 2.81
32 0.995 0.996 0.080- 47 2.76 48 2.77 46 2.77 26 2.77 29 2.77 28 2.77 30 2.77 23 2.78
24 2.78 9 2.80 4 2.80 6 2.81
33 0.329 0.329 0.158- 49 2.76 22 2.76 31 2.76 37 2.77 39 2.77 43 2.77 34 2.77 35 2.78
42 2.78 27 2.78 51 2.79 50 2.82
34 0.078 0.579 0.157- 20 2.75 28 2.76 27 2.76 35 2.77 36 2.77 33 2.77 40 2.78 47 2.78
43 2.78 53 2.79 55 2.80 51 2.80
35 0.078 0.329 0.158- 24 2.76 44 2.76 22 2.76 39 2.77 46 2.77 51 2.77 34 2.77 36 2.77
33 2.78 20 2.78 58 2.80 57 2.81
36 0.828 0.578 0.157- 18 2.76 41 2.76 17 2.77 20 2.77 35 2.77 34 2.77 44 2.77 38 2.78
55 2.78 40 2.78 64 2.81 58 2.81
37 0.578 0.079 0.158- 40 2.77 33 2.77 30 2.77 39 2.77 38 2.77 21 2.77 42 2.77 48 2.77
31 2.78 52 2.80 50 2.80 56 2.80
38 0.578 0.829 0.158- 21 2.77 41 2.77 17 2.77 37 2.77 45 2.77 40 2.77 19 2.77 39 2.77
36 2.78 64 2.80 61 2.80 56 2.81
39 0.328 0.079 0.158- 45 2.76 35 2.77 22 2.77 33 2.77 37 2.77 21 2.77 46 2.77 38 2.77
23 2.77 50 2.80 61 2.80 57 2.81
40 0.828 0.829 0.157- 30 2.76 48 2.77 37 2.77 17 2.77 28 2.77 47 2.77 38 2.77 55 2.78
34 2.78 36 2.78 54 2.81 56 2.81
41 0.579 0.579 0.157- 18 2.75 36 2.76 62 2.76 19 2.77 25 2.77 38 2.77 42 2.77 43 2.78
44 2.78 45 2.79 60 2.80 64 2.81
42 0.579 0.328 0.157- 29 2.75 31 2.76 48 2.77 44 2.77 25 2.77 37 2.77 41 2.77 33 2.78
49 2.78 43 2.78 60 2.80 52 2.82
43 0.328 0.579 0.157- 25 2.75 26 2.75 27 2.76 47 2.77 33 2.77 41 2.78 34 2.78 42 2.78
45 2.78 62 2.79 53 2.79 49 2.80
44 0.829 0.328 0.157- 46 2.76 24 2.76 29 2.76 35 2.76 48 2.77 42 2.77 36 2.77 18 2.78
41 2.78 60 2.78 58 2.80 59 2.81
45 0.327 0.831 0.157- 23 2.75 46 2.76 39 2.76 19 2.76 62 2.76 26 2.76 47 2.77 38 2.77
43 2.78 41 2.79 63 2.82 61 2.82
46 0.078 0.079 0.158- 45 2.76 44 2.76 32 2.77 35 2.77 48 2.77 39 2.77 47 2.77 24 2.77
23 2.78 57 2.80 63 2.80 59 2.81
47 0.078 0.829 0.158- 53 2.76 32 2.76 48 2.77 45 2.77 40 2.77 46 2.77 43 2.77 28 2.78
26 2.78 34 2.78 63 2.81 54 2.81
48 0.828 0.079 0.158- 42 2.77 44 2.77 40 2.77 32 2.77 47 2.77 46 2.77 30 2.77 37 2.77
29 2.78 52 2.80 59 2.80 54 2.80
49 0.412 0.411 0.235- 66 2.72 33 2.76 52 2.77 50 2.78 42 2.78 53 2.79 60 2.79 51 2.79
43 2.80 62 2.81
50 0.412 0.161 0.237- 61 2.75 56 2.76 57 2.77 49 2.78 52 2.78 51 2.79 39 2.80 37 2.80
33 2.82
51 0.160 0.412 0.236- 58 2.76 57 2.77 35 2.77 55 2.78 50 2.79 53 2.79 33 2.79 49 2.79
34 2.80
52 0.662 0.161 0.237- 54 2.76 56 2.77 59 2.77 49 2.77 50 2.78 60 2.78 48 2.80 37 2.80
42 2.82
53 0.161 0.663 0.235- 47 2.76 54 2.77 63 2.77 68 2.78 49 2.79 34 2.79 55 2.79 43 2.79
51 2.79 62 2.79
54 0.911 0.912 0.237- 52 2.76 59 2.77 53 2.77 56 2.77 55 2.77 63 2.78 48 2.80 40 2.81
47 2.81
55 0.910 0.663 0.236- 64 2.75 56 2.76 54 2.77 58 2.78 40 2.78 36 2.78 51 2.78 53 2.79
34 2.80
56 0.661 0.912 0.237- 55 2.76 50 2.76 61 2.77 52 2.77 64 2.77 54 2.77 37 2.80 38 2.81
40 2.81
57 0.161 0.161 0.237- 63 2.76 61 2.77 51 2.77 59 2.77 50 2.77 58 2.77 46 2.80 39 2.81
35 2.81
58 0.911 0.412 0.237- 60 2.75 51 2.76 59 2.77 64 2.77 57 2.77 55 2.78 44 2.80 35 2.80
36 2.81
59 0.912 0.161 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 0.663 0.412 0.236- 58 2.75 59 2.76 64 2.77 44 2.78 52 2.78 49 2.79 42 2.80 41 2.80
62 2.80
61 0.411 0.913 0.237- 62 2.75 50 2.75 57 2.77 56 2.77 63 2.77 64 2.78 39 2.80 38 2.80
45 2.82
62 0.412 0.665 0.235- 66 2.20 61 2.75 64 2.75 45 2.76 63 2.76 41 2.76 43 2.79 53 2.79
60 2.80 49 2.81
63 0.161 0.913 0.237- 57 2.76 62 2.76 59 2.76 61 2.77 53 2.77 54 2.78 46 2.80 47 2.81
45 2.82
64 0.662 0.662 0.237- 55 2.75 62 2.75 56 2.77 60 2.77 58 2.77 61 2.78 38 2.80 36 2.81
41 2.81
65 0.539 0.404 0.322- 69 1.02 66 1.61
66 0.452 0.560 0.302- 69 0.92 65 1.61 62 2.20 49 2.72
67 0.249 0.504 0.328- 70 0.97 68 1.55
68 0.104 0.638 0.327- 70 0.97 67 1.55 53 2.78
69 0.448 0.496 0.321- 66 0.92 65 1.02
70 0.152 0.540 0.320- 68 0.97 67 0.97
71 0.601 0.370 0.378-
72 0.329 0.502 0.395-
73 0.476 0.426 0.405-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6660
direct lattice vectors reciprocal lattice vectors
11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000
0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550
length of vectors
11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660859690 0.663099570 0.000663480
0.411082170 0.913059800 0.000498450
0.411049130 0.663145530 0.000634010
0.160832380 0.913152610 0.000814150
0.910880410 0.412942700 0.000712390
0.911222440 0.162753060 0.001014210
0.661136870 0.412920480 0.000742940
0.161124440 0.163084140 0.000774560
0.910867670 0.913056160 0.000953890
0.910606330 0.663197580 0.000540930
0.660874730 0.912950880 0.000724420
0.160821110 0.663129120 0.000492470
0.661116570 0.162674510 0.000883080
0.411220040 0.412791630 0.000633180
0.411090410 0.162846260 0.000929390
0.161035050 0.412825220 0.000633800
0.744475670 0.745916230 0.079770540
0.744892790 0.495626990 0.079707780
0.494605960 0.746229270 0.079610120
0.994540570 0.495866260 0.079460740
0.494725340 0.995805750 0.079935650
0.245025260 0.246213060 0.080033790
0.244690170 0.996468200 0.079611480
0.995218890 0.245764520 0.079939140
0.494799060 0.495776800 0.079456720
0.244381320 0.745994220 0.079459340
0.244691010 0.495688420 0.079364460
0.994538540 0.745749140 0.079621750
0.744993420 0.245449810 0.079832190
0.744437830 0.995837930 0.080032130
0.494656110 0.245838480 0.079922430
0.994838050 0.995535840 0.080207950
0.328539340 0.328784160 0.157656390
0.077854640 0.578569460 0.156716360
0.078248430 0.328608540 0.157617670
0.828059370 0.578291460 0.157297410
0.578071750 0.078854890 0.157888040
0.578022420 0.828939150 0.157676780
0.327951190 0.079280080 0.157773750
0.827794240 0.829475080 0.157480990
0.578908470 0.578625470 0.157003900
0.579297680 0.328284300 0.157158640
0.328313310 0.579079220 0.156535810
0.829386450 0.327594230 0.157463110
0.327065240 0.830879170 0.156851500
0.078094070 0.079042450 0.157868370
0.078074500 0.828974260 0.157640370
0.828456860 0.078621770 0.157940330
0.412011140 0.411051280 0.235259040
0.411650990 0.160867290 0.237113770
0.159662480 0.411613880 0.235924800
0.661966050 0.161337790 0.236949110
0.161118760 0.662738750 0.235096490
0.911043550 0.912089760 0.237164110
0.909567190 0.662794670 0.235554950
0.661253070 0.912068200 0.237065610
0.161278310 0.161371630 0.237117850
0.911057060 0.411698440 0.236791070
0.911647330 0.161494500 0.237252630
0.663418570 0.411510240 0.235908760
0.411355950 0.912649990 0.236869760
0.411954680 0.664831590 0.234509730
0.161464000 0.912594780 0.236935830
0.661578620 0.662257120 0.236797150
0.539442070 0.403733070 0.321903320
0.452043320 0.560175010 0.301797280
0.248941140 0.503952330 0.327854810
0.104320000 0.638457490 0.326866060
0.448053870 0.495941830 0.320982560
0.151813550 0.540018940 0.319961770
0.601039820 0.369732380 0.377603330
0.328929670 0.502248450 0.395030700
0.476085530 0.425796160 0.405289960
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065515 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716666 0.034716666 0.034420550
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 -0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970586
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000
0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550
length of vectors
11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006552 -0.01735833 0.00000000 0.222
0.03006552 0.01735833 0.00000000 0.222
0.00000000 0.03471667 0.00000000 0.222
-0.03006552 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 -0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.66085969 0.66309957 0.00066348
0.41108217 0.91305980 0.00049845
0.41104913 0.66314553 0.00063401
0.16083238 0.91315261 0.00081415
0.91088041 0.41294270 0.00071239
0.91122244 0.16275306 0.00101421
0.66113687 0.41292048 0.00074294
0.16112444 0.16308414 0.00077456
0.91086767 0.91305616 0.00095389
0.91060633 0.66319758 0.00054093
0.66087473 0.91295088 0.00072442
0.16082111 0.66312912 0.00049247
0.66111657 0.16267451 0.00088308
0.41122004 0.41279163 0.00063318
0.41109041 0.16284626 0.00092939
0.16103505 0.41282522 0.00063380
0.74447567 0.74591623 0.07977054
0.74489279 0.49562699 0.07970778
0.49460596 0.74622927 0.07961012
0.99454057 0.49586626 0.07946074
0.49472534 0.99580575 0.07993565
0.24502526 0.24621306 0.08003379
0.24469017 0.99646820 0.07961148
0.99521889 0.24576452 0.07993914
0.49479906 0.49577680 0.07945672
0.24438132 0.74599422 0.07945934
0.24469101 0.49568842 0.07936446
0.99453854 0.74574914 0.07962175
0.74499342 0.24544981 0.07983219
0.74443783 0.99583793 0.08003213
0.49465611 0.24583848 0.07992243
0.99483805 0.99553584 0.08020795
0.32853934 0.32878416 0.15765639
0.07785464 0.57856946 0.15671636
0.07824843 0.32860854 0.15761767
0.82805937 0.57829146 0.15729741
0.57807175 0.07885489 0.15788804
0.57802242 0.82893915 0.15767678
0.32795119 0.07928008 0.15777375
0.82779424 0.82947508 0.15748099
0.57890847 0.57862547 0.15700390
0.57929768 0.32828430 0.15715864
0.32831331 0.57907922 0.15653581
0.82938645 0.32759423 0.15746311
0.32706524 0.83087917 0.15685150
0.07809407 0.07904245 0.15786837
0.07807450 0.82897426 0.15764037
0.82845686 0.07862177 0.15794033
0.41201114 0.41105128 0.23525904
0.41165099 0.16086729 0.23711377
0.15966248 0.41161388 0.23592480
0.66196605 0.16133779 0.23694911
0.16111876 0.66273875 0.23509649
0.91104355 0.91208976 0.23716411
0.90956719 0.66279467 0.23555495
0.66125307 0.91206820 0.23706561
0.16127831 0.16137163 0.23711785
0.91105706 0.41169844 0.23679107
0.91164733 0.16149450 0.23725263
0.66341857 0.41151024 0.23590876
0.41135595 0.91264999 0.23686976
0.41195468 0.66483159 0.23450973
0.16146400 0.91259478 0.23693583
0.66157862 0.66225712 0.23679715
0.53944207 0.40373307 0.32190332
0.45204332 0.56017501 0.30179728
0.24894114 0.50395233 0.32785481
0.10432000 0.63845749 0.32686606
0.44805387 0.49594183 0.32098256
0.15181355 0.54001894 0.31996177
0.60103982 0.36973238 0.37760333
0.32892967 0.50224845 0.39503070
0.47608553 0.42579616 0.40528996
position of ions in cartesian coordinates (Angst):
11.00274350 6.36677468 0.01927569
9.61912719 8.76677694 0.01448117
8.23337381 6.36721597 0.01841952
6.84514751 8.76766806 0.02365302
12.38796609 3.96488438 0.02069665
11.00484457 1.56267944 0.02946525
9.61896148 3.96467104 0.02158420
2.69041906 1.56585831 0.02250284
15.16017842 8.76674199 0.02771281
13.77220261 6.36771573 0.01571532
12.38794830 8.76573114 0.02104615
5.45903003 6.36705841 0.01430744
8.23151059 1.56192524 0.02565560
6.84744453 3.96343388 0.01839541
5.46044787 1.56357430 0.02700102
4.07385500 3.96375639 0.01841342
12.38887539 7.16194186 2.31752658
11.00603426 4.75878061 2.31570325
9.62033045 7.16494753 2.31286599
13.77518038 4.76107796 2.30852614
11.00516855 9.56126520 2.32232342
4.08143993 2.36402367 2.32517463
8.23672611 9.56762573 2.31290550
12.39627455 2.35971699 2.32242482
8.23410077 4.76021901 2.30840935
6.84481213 7.16269069 2.30848547
5.46068813 4.75937043 2.30572898
15.16037094 7.16033754 2.31320387
9.62030543 2.35669529 2.31931766
13.77388412 9.56157417 2.32512640
6.84699551 2.36042712 2.32193935
16.54837147 9.55867365 2.33023439
5.46508081 3.15683309 4.58029837
4.07043697 5.55515575 4.55298823
2.68915721 3.15514687 4.57917346
12.38634003 5.55248653 4.56986913
6.84615124 0.75712810 4.58702836
11.00365834 7.95908946 4.58089075
4.07544685 0.76121058 4.58370796
13.77582421 7.96423521 4.57520258
9.62588071 5.55569354 4.56134196
8.24244227 3.15203367 4.56583753
6.85007280 5.56005023 4.54774282
11.01132586 3.14540794 4.57468312
8.23207582 7.97771663 4.55691437
1.30398888 0.75892896 4.58645690
5.46098083 7.95942657 4.57983295
9.62085340 0.75488979 4.58854751
6.84656784 3.94672384 6.83484251
5.45569264 1.54457315 6.88872689
4.05192245 3.95212567 6.85418445
8.23351865 1.54909067 6.88394312
5.46016605 6.36331026 6.83012004
15.15677119 8.75746307 6.89018939
13.75844826 6.36384718 6.84343941
12.38724983 8.75725606 6.88732773
2.68263179 1.54941559 6.88884543
12.38302709 3.95293757 6.87935168
11.00257852 1.55059533 6.89276111
9.63644087 3.95113056 6.85371845
9.61989080 8.76284214 6.88163782
8.25276014 6.38340474 6.81307325
6.84905791 8.76231204 6.88355731
11.00604413 6.35868587 6.87952832
8.21881358 3.87645778 9.35206782
8.11706041 5.37854077 8.76793886
5.55361946 4.83871666 9.52497296
4.69584200 6.13017286 9.49624739
7.71675640 4.76180355 9.32531752
4.67670909 5.18501153 9.29566111
8.71326051 3.54999892 10.97028745
6.43099885 4.82235679 11.47659458
7.63869163 4.08829735 11.77465082
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231
k-point 2 : 0.3333-0.0000 0.0000 plane waves: 56149
k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149
k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196
maximum and minimum number of plane-waves per node : 3542 3485
maximum number of plane-waves: 56231
maximum index in each direction:
IXMAX= 18 IYMAX= 18 IZMAX= 47
IXMIN= -18 IYMIN= -18 IZMIN= -47
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
NGZ is ok and might be reduce to 192
parallel 3D FFT for wavefunctions:
minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 37 NGY = 37 NGZ = 95
(NGX =144 NGY =144 NGZ =384)
gives a total of 130055 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 674.0000000 magnetization 73.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 4619 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8992
total energy-change (2. order) : 0.4228780E+04 (-0.2538743E+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 239,
dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem
Tr[quadrupol] -14423.943791
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004061 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65635378
Ewald energy TEWEN = 353080.35355666
-Hartree energ DENC = -403560.27129733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.90438033
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00145740
eigenvalues EBANDS = 2467.33577294
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4228.77986600 eV
energy without entropy = 4228.78132340 energy(sigma->0) = 4228.78035180
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10992
total energy-change (2. order) :-0.4331565E+04 (-0.3927019E+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 239,
dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem
Tr[quadrupol] -14423.943791
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004061 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65635378
Ewald energy TEWEN = 353080.35355666
-Hartree energ DENC = -403560.27129733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.90438033
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00116066
eigenvalues EBANDS = -1864.22989703
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.78550724 eV
energy without entropy = -102.78434658 energy(sigma->0) = -102.78512035
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10248
total energy-change (2. order) :-0.3235588E+03 (-0.3021231E+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 239,
dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem
Tr[quadrupol] -14423.943791
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004061 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65635378
Ewald energy TEWEN = 353080.35355666
-Hartree energ DENC = -403560.27129733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.90438033
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01007996
eigenvalues EBANDS = -2187.79991692
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.34428652 eV
energy without entropy = -426.35436647 energy(sigma->0) = -426.34764650
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10704
total energy-change (2. order) :-0.8476815E+01 (-0.8374935E+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 239,
dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem
Tr[quadrupol] -14423.943791
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004061 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65635378
Ewald energy TEWEN = 353080.35355666
-Hartree energ DENC = -403560.27129733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.90438033
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01064326
eigenvalues EBANDS = -2196.27729482
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.82110111 eV
energy without entropy = -434.83174437 energy(sigma->0) = -434.82464886
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11224
total energy-change (2. order) :-0.2972477E+00 (-0.2964891E+00)
number of electron 674.0000009 magnetization 69.8677157
augmentation part 188.3420868 magnetization 53.6692367
DIPCOR: dipole corrections for dipol
direction 3 min pos 239,
dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem
Tr[quadrupol] -14423.943791
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004061 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99988E+01 rms(broyden)= 0.99983E+01
rms(prec ) = 0.10075E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65635378
Ewald energy TEWEN = 353080.35355666
-Hartree energ DENC = -403560.27129733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.90438033
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01065527
eigenvalues EBANDS = -2196.57455458
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.11834885 eV
energy without entropy = -435.12900412 energy(sigma->0) = -435.12190061
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9720
total energy-change (2. order) : 0.4565052E+02 (-0.1125135E+02)
number of electron 674.0000009 magnetization 67.2552520
augmentation part 199.5525917 magnetization 50.7052283
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.879475 electrons x Angstroem
Tr[quadrupol] -14410.762440
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.022628 eV
added-field ion interaction 10.023521 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73623E+01 rms(broyden)= 0.73617E+01
rms(prec ) = 0.79574E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8856
0.8856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.65318491
Ewald energy TEWEN = 353080.35355666
-Hartree energ DENC = -402720.54201313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.60849991
PAW double counting = 52111.78838832 -50403.78473339
entropy T*S EENTRO = 0.00364471
eigenvalues EBANDS = -2915.49898923
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.46782795 eV
energy without entropy = -389.47147266 energy(sigma->0) = -389.46904285
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11458
total energy-change (2. order) :-0.4481472E+03 (-0.4756629E+02)
number of electron 674.0000008 magnetization 65.7955561
augmentation part 181.5113909 magnetization 45.3936739
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -6.870995 electrons x Angstroem
Tr[quadrupol] -14431.847931
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.381172 eV
added-field ion interaction -78.309836 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15260E+02 rms(broyden)= 0.15260E+02
rms(prec ) = 0.20606E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5870
1.0364 0.1376
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1273.96128455
Ewald energy TEWEN = 353080.35355666
-Hartree energ DENC = -403539.97927334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.64796418
PAW double counting = 55856.37307338 -54179.47160936
entropy T*S EENTRO = -0.00555629
eigenvalues EBANDS = -2416.44512752
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -837.61505443 eV
energy without entropy = -837.60949814 energy(sigma->0) = -837.61320233
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9924
total energy-change (2. order) : 0.3424570E+03 (-0.1091653E+02)
number of electron 674.0000009 magnetization 62.8300944
augmentation part 194.7939093 magnetization 51.7012618
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 1.357255 electrons x Angstroem
Tr[quadrupol] -14428.426821
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.053893 eV
added-field ion interaction 31.667083 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92009E+01 rms(broyden)= 0.92006E+01
rms(prec ) = 0.10354E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6128
1.3650 0.3075 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1385.26548308
Ewald energy TEWEN = 353080.35355666
-Hartree energ DENC = -403369.74107674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.47746062
PAW double counting = 57774.77018925 -56121.92453475
entropy T*S EENTRO = 0.01276131
eigenvalues EBANDS = -2331.32256453
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -495.15809180 eV
energy without entropy = -495.17085310 energy(sigma->0) = -495.16234557
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10204
total energy-change (2. order) : 0.6728876E+02 (-0.7076969E+01)
number of electron 674.0000009 magnetization 59.7760857
augmentation part 199.9538466 magnetization 50.9522969
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.822866 electrons x Angstroem
Tr[quadrupol] -14405.847900
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019809 eV
added-field ion interaction -24.109146 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62833E+01 rms(broyden)= 0.62829E+01
rms(prec ) = 0.85861E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7207
1.7162 0.7008 0.3444 0.1216
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.52333721
Ewald energy TEWEN = 353080.35355666
-Hartree energ DENC = -402658.65225253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.96019525
PAW double counting = 60656.96303357 -59035.37022934
entropy T*S EENTRO = 0.00656077
eigenvalues EBANDS = -2893.60417035
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.86933545 eV
energy without entropy = -427.87589622 energy(sigma->0) = -427.87152237
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10303
total energy-change (2. order) : 0.5497630E+02 (-0.3955660E+01)
number of electron 674.0000009 magnetization 57.5388650
augmentation part 199.9449850 magnetization 42.2768305
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -2.118411 electrons x Angstroem
Tr[quadrupol] -14434.575085
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.131289 eV
added-field ion interaction -74.708430 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33402E+01 rms(broyden)= 0.33399E+01
rms(prec ) = 0.46510E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7161
1.7951 0.6688 0.6688 0.3235 0.1244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1278.81257353
Ewald energy TEWEN = 353080.35355666
-Hartree energ DENC = -403371.26930791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 379.53126718
PAW double counting = 61327.97115887 -59700.43705972
entropy T*S EENTRO = -0.00788030
eigenvalues EBANDS = -2086.79797607
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.89303446 eV
energy without entropy = -372.88515416 energy(sigma->0) = -372.89040769
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10431
total energy-change (2. order) :-0.1260184E+02 (-0.1914635E+01)
number of electron 674.0000009 magnetization 55.9630597
augmentation part 200.7913633 magnetization 40.3409228
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.101858 electrons x Angstroem
Tr[quadrupol] -14439.284606
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000304 eV
added-field ion interaction -3.592149 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44685E+01 rms(broyden)= 0.44677E+01
rms(prec ) = 0.59961E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7196
2.1891 0.7215 0.4964 0.4964 0.1248 0.2891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.05984005
Ewald energy TEWEN = 353080.35355666
-Hartree energ DENC = -403389.53945665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.86006950
PAW double counting = 61937.93307242 -60314.25664787
entropy T*S EENTRO = -0.02316906
eigenvalues EBANDS = -2144.83276920
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.49487085 eV
energy without entropy = -385.47170179 energy(sigma->0) = -385.48714783
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9946
total energy-change (2. order) : 0.1562292E+02 (-0.5449884E+00)
number of electron 674.0000009 magnetization 54.9384921
augmentation part 200.8992878 magnetization 40.3409514
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.080890 electrons x Angstroem
Tr[quadrupol] -14433.910879
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000191 eV
added-field ion interaction -2.611341 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22921E+01 rms(broyden)= 0.22919E+01
rms(prec ) = 0.27171E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6748
2.0404 0.6332 0.6332 0.5066 0.5066 0.1248 0.2789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.04076047
Ewald energy TEWEN = 353080.35355666
-Hartree energ DENC = -403301.10924746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.33961079
PAW double counting = 62670.86030972 -61055.59618567
entropy T*S EENTRO = -0.00504555
eigenvalues EBANDS = -2209.70634063
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.87194836 eV
energy without entropy = -369.86690281 energy(sigma->0) = -369.87026651
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10182
total energy-change (2. order) : 0.4981649E+00 (-0.1440617E+00)
number of electron 674.0000009 magnetization 53.8736067
augmentation part 201.0829631 magnetization 37.8541818
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.132443 electrons x Angstroem
Tr[quadrupol] -14430.409589
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000513 eV
added-field ion interaction 3.485271 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16484E+01 rms(broyden)= 0.16484E+01
rms(prec ) = 0.19983E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6451
2.0419 0.6420 0.6420 0.5276 0.5276 0.1248 0.2698 0.3854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.13705010
Ewald energy TEWEN = 353080.35355666
-Hartree energ DENC = -403217.49362914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.69760486
PAW double counting = 62412.98334677 -60794.90750177
entropy T*S EENTRO = -0.01371462
eigenvalues EBANDS = -2301.08112962
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.37378346 eV
energy without entropy = -369.36006884 energy(sigma->0) = -369.36921192
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10332
total energy-change (2. order) :-0.4678357E+01 (-0.1615871E+00)
number of electron 674.0000009 magnetization 51.0595234
augmentation part 200.9985636 magnetization 35.4574989
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.230981 electrons x Angstroem
Tr[quadrupol] -14427.466563
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001561 eV
added-field ion interaction 7.456663 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14925E+01 rms(broyden)= 0.14925E+01
rms(prec ) = 0.16675E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6872
2.1029 0.9636 0.9636 0.5826 0.4686 0.4686 0.1248 0.2829 0.2272
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.10739448
Ewald energy TEWEN = 353080.35355666
-Hartree energ DENC = -403158.67688313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.84512724
PAW double counting = 62409.29622637 -60790.80453765
entropy T*S EENTRO = -0.01329434
eigenvalues EBANDS = -2365.11036349
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.05214055 eV
energy without entropy = -374.03884621 energy(sigma->0) = -374.04770910
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11249
total energy-change (2. order) :-0.8946229E+01 (-0.3209677E+00)
number of electron 674.0000009 magnetization 48.5809330
augmentation part 201.0693321 magnetization 33.2538167
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.314535 electrons x Angstroem
Tr[quadrupol] -14421.733093
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002894 eV
added-field ion interaction 18.600121 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14883E+01 rms(broyden)= 0.14882E+01
rms(prec ) = 0.18145E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7247
2.1822 1.1191 1.1191 0.5429 0.5429 0.5705 0.5705 0.1248 0.2706 0.2047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.24951896
Ewald energy TEWEN = 353080.35355666
-Hartree energ DENC = -403045.41590552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.41690513
PAW double counting = 62552.61717400 -60934.87777573
entropy T*S EENTRO = -0.01480112
eigenvalues EBANDS = -2491.27767574
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.99837004 eV
energy without entropy = -382.98356891 energy(sigma->0) = -382.99343633
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10744
total energy-change (2. order) :-0.5448574E+01 (-0.2010730E+00)
number of electron 674.0000009 magnetization 47.1374449
augmentation part 200.6677350 magnetization 32.0002499
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.246577 electrons x Angstroem
Tr[quadrupol] -14421.964832
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001779 eV
added-field ion interaction 16.788489 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15001E+01 rms(broyden)= 0.15001E+01
rms(prec ) = 0.19131E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7212
2.2413 1.1273 1.1273 0.7609 0.6167 0.6167 0.4178 0.4178 0.1248 0.2804
0.2024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.43900266
Ewald energy TEWEN = 353080.35355666
-Hartree energ DENC = -403078.76197072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.46428178
PAW double counting = 62538.43895397 -60918.61931362
entropy T*S EENTRO = -0.00716091
eigenvalues EBANDS = -2460.70492689
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.44694376 eV
energy without entropy = -388.43978285 energy(sigma->0) = -388.44455679
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10375
total energy-change (2. order) :-0.8985397E+00 (-0.8259330E-01)
number of electron 674.0000009 magnetization 45.1814290
augmentation part 200.4059333 magnetization 30.1110437
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.196143 electrons x Angstroem
Tr[quadrupol] -14423.235929
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001126 eV
added-field ion interaction 13.354647 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12301E+01 rms(broyden)= 0.12301E+01
rms(prec ) = 0.15758E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7332
2.2800 1.2627 1.2627 0.7125 0.7125 0.7758 0.4659 0.4659 0.1248 0.2822
0.2548 0.1991
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.00581443
Ewald energy TEWEN = 353080.35355666
-Hartree energ DENC = -403121.87743154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.95218401
PAW double counting = 62520.26761448 -60899.47640593
entropy T*S EENTRO = -0.00866849
eigenvalues EBANDS = -2415.51278039
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.34548347 eV
energy without entropy = -389.33681497 energy(sigma->0) = -389.34259397
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10935
total energy-change (2. order) :-0.2690744E+01 (-0.9429381E-01)
number of electron 674.0000009 magnetization 43.3792430
augmentation part 200.2679487 magnetization 29.0333483
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.144671 electrons x Angstroem
Tr[quadrupol] -14424.388544
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000612 eV
added-field ion interaction 9.850102 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93868E+00 rms(broyden)= 0.93867E+00
rms(prec ) = 0.11648E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7360
2.3213 1.7788 1.0872 0.7557 0.7557 0.7257 0.4759 0.4759 0.1248 0.3575
0.2712 0.2420 0.1963
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.50178240
Ewald energy TEWEN = 353080.35355666
-Hartree energ DENC = -403152.99281110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.75812404
PAW double counting = 62466.49467920 -60845.04415869
entropy T*S EENTRO = -0.00938430
eigenvalues EBANDS = -2382.04864878
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.03622725 eV
energy without entropy = -392.02684295 energy(sigma->0) = -392.03309915
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10727
total energy-change (2. order) :-0.2523225E+01 (-0.5592771E-01)
number of electron 674.0000009 magnetization 41.9201367
augmentation part 200.3321792 magnetization 28.3607698
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.162921 electrons x Angstroem
Tr[quadrupol] -14424.236444
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000777 eV
added-field ion interaction 10.120508 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76003E+00 rms(broyden)= 0.76002E+00
rms(prec ) = 0.90904E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7273
2.4626 1.7915 1.0484 0.8126 0.8126 0.7667 0.4901 0.4901 0.1248 0.3397
0.3397 0.2819 0.2223 0.1990
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.77202430
Ewald energy TEWEN = 353080.35355666
-Hartree energ DENC = -403144.72311212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.62115822
PAW double counting = 62396.61311053 -60774.98904573
entropy T*S EENTRO = -0.01101287
eigenvalues EBANDS = -2391.14676436
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.55945205 eV
energy without entropy = -394.54843918 energy(sigma->0) = -394.55578109
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10500
total energy-change (2. order) :-0.1896451E+01 (-0.2769394E-01)
number of electron 674.0000009 magnetization 39.9954605
augmentation part 200.4162044 magnetization 27.0477798
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.202785 electrons x Angstroem
Tr[quadrupol] -14423.862453
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001203 eV
added-field ion interaction 11.991789 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75473E+00 rms(broyden)= 0.75473E+00
rms(prec ) = 0.89505E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7295
2.5846 1.8017 0.9101 0.9101 0.8920 0.8920 0.5144 0.5144 0.4053 0.4053
0.1248 0.2949 0.2689 0.2287 0.1959
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.64287802
Ewald energy TEWEN = 353080.35355666
-Hartree energ DENC = -403130.60083624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.07564181
PAW double counting = 62359.32047642 -60737.81791255
entropy T*S EENTRO = -0.01419501
eigenvalues EBANDS = -2407.36614574
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.45590332 eV
energy without entropy = -396.44170831 energy(sigma->0) = -396.45117165
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11220
total energy-change (2. order) :-0.1822377E+01 (-0.3709865E-01)
number of electron 674.0000009 magnetization 35.4881600
augmentation part 200.4717065 magnetization 23.3652123
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.221066 electrons x Angstroem
Tr[quadrupol] -14423.691813
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001430 eV
added-field ion interaction 13.072800 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77226E+00 rms(broyden)= 0.77226E+00
rms(prec ) = 0.91570E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7944
2.8495 2.1070 1.2819 1.2819 0.7576 0.7576 0.6422 0.6422 0.5001 0.5001
0.1248 0.3420 0.2754 0.2445 0.1972 0.2069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.72366264
Ewald energy TEWEN = 353080.35355666
-Hartree energ DENC = -403123.31959242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.74601424
PAW double counting = 62314.25433763 -60692.70694774
entropy T*S EENTRO = -0.01329942
eigenvalues EBANDS = -2416.26664493
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.27828003 eV
energy without entropy = -398.26498060 energy(sigma->0) = -398.27384688
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12790
total energy-change (2. order) :-0.3457275E+01 (-0.1455683E+00)
number of electron 674.0000009 magnetization 31.2189452
augmentation part 200.4257447 magnetization 20.6456252
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.180700 electrons x Angstroem
Tr[quadrupol] -14424.242754
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000955 eV
added-field ion interaction 9.068347 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69551E+00 rms(broyden)= 0.69550E+00
rms(prec ) = 0.80802E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8689
3.8464 2.2476 1.4743 1.4743 0.7771 0.7771 0.6810 0.6810 0.4979 0.4979
0.4200 0.1248 0.3558 0.2773 0.2382 0.1966 0.2038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.71968414
Ewald energy TEWEN = 353080.35355666
-Hartree energ DENC = -403137.92981908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.30680032
PAW double counting = 62184.36649852 -60561.84960447
entropy T*S EENTRO = -0.01611845
eigenvalues EBANDS = -2399.63718571
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.73555477 eV
energy without entropy = -401.71943631 energy(sigma->0) = -401.73018195
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12674
total energy-change (2. order) :-0.3298120E+01 (-0.1155668E+00)
number of electron 674.0000009 magnetization 27.7937911
augmentation part 200.2565407 magnetization 18.8171630
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.066045 electrons x Angstroem
Tr[quadrupol] -14425.702561
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000128 eV
added-field ion interaction 3.117360 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57528E+00 rms(broyden)= 0.57527E+00
rms(prec ) = 0.64264E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9171
4.8365 2.2619 1.5937 1.5937 0.8006 0.8006 0.7322 0.7322 0.5011 0.5011
0.4121 0.4121 0.1248 0.2952 0.2748 0.2371 0.1969 0.2019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.76952511
Ewald energy TEWEN = 353080.35355666
-Hartree energ DENC = -403171.90202206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.80841502
PAW double counting = 62082.44219624 -60459.02800911
entropy T*S EENTRO = -0.01607629
eigenvalues EBANDS = -2361.41189336
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.03367449 eV
energy without entropy = -405.01759820 energy(sigma->0) = -405.02831573
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12073
total energy-change (2. order) :-0.2768078E+01 (-0.6597595E-01)
number of electron 674.0000009 magnetization 25.3552638
augmentation part 200.1346317 magnetization 17.8903906
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.031889 electrons x Angstroem
Tr[quadrupol] -14427.233457
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000030 eV
added-field ion interaction -0.744018 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52457E+00 rms(broyden)= 0.52456E+00
rms(prec ) = 0.56502E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9203
5.2914 2.3289 1.6652 1.6652 0.8121 0.8121 0.7473 0.7473 0.5026 0.5026
0.4154 0.4154 0.1248 0.3168 0.2743 0.2408 0.2229 0.1958 0.2054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.90824463
Ewald energy TEWEN = 353080.35355666
-Hartree energ DENC = -403200.14021056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.52538254
PAW double counting = 62027.78573233 -60404.12811715
entropy T*S EENTRO = -0.02511829
eigenvalues EBANDS = -2330.03185636
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.80175289 eV
energy without entropy = -407.77663460 energy(sigma->0) = -407.79338013
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11447
total energy-change (2. order) :-0.1600660E+01 (-0.2812780E-01)
number of electron 674.0000009 magnetization 23.8237546
augmentation part 200.0988747 magnetization 17.4570172
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.138232 electrons x Angstroem
Tr[quadrupol] -14428.518487
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000559 eV
added-field ion interaction -1.987892 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49007E+00 rms(broyden)= 0.49006E+00
rms(prec ) = 0.51728E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8950
5.4354 2.3565 1.6978 1.6978 0.8157 0.8157 0.7515 0.7515 0.5026 0.5026
0.3949 0.3949 0.1248 0.2866 0.2500 0.2500 0.2399 0.2399 0.1956 0.1956
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.66384166
Ewald energy TEWEN = 353080.35355666
-Hartree energ DENC = -403216.94069463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.15456459
PAW double counting = 61977.01555176 -60353.17265093
entropy T*S EENTRO = -0.02919868
eigenvalues EBANDS = -2312.39801702
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.40241327 eV
energy without entropy = -409.37321460 energy(sigma->0) = -409.39268038
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10885
total energy-change (2. order) :-0.8393709E+00 (-0.9573231E-02)
number of electron 674.0000009 magnetization 23.1138111
augmentation part 200.0762575 magnetization 17.5237567
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.229846 electrons x Angstroem
Tr[quadrupol] -14429.216799
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001546 eV
added-field ion interaction -5.362694 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50237E+00 rms(broyden)= 0.50236E+00
rms(prec ) = 0.53396E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8596
5.3985 2.3500 1.6889 1.6889 0.8156 0.8156 0.7529 0.7529 0.5029 0.5029
0.4034 0.4034 0.1248 0.2967 0.2967 0.2837 0.2360 0.2115 0.1932 0.1932
0.1392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.28805265
Ewald energy TEWEN = 353080.35355666
-Hartree energ DENC = -403227.07523757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.43088067
PAW double counting = 61948.55540125 -60324.62109469
entropy T*S EENTRO = -0.02869606
eigenvalues EBANDS = -2299.09528042
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.24178419 eV
energy without entropy = -410.21308812 energy(sigma->0) = -410.23221883
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10530
total energy-change (2. order) :-0.2503098E+00 (-0.2333460E-02)
number of electron 674.0000009 magnetization 23.5645482
augmentation part 200.0685976 magnetization 18.3356375
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.262699 electrons x Angstroem
Tr[quadrupol] -14429.549632
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002019 eV
added-field ion interaction -6.913013 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50357E+00 rms(broyden)= 0.50357E+00
rms(prec ) = 0.53355E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8763
5.2628 2.3345 1.6463 1.6463 1.0942 0.8204 0.8204 0.7603 0.7603 0.5050
0.5050 0.4778 0.4778 0.1248 0.3546 0.3546 0.2788 0.2519 0.2383 0.1969
0.2014 0.1652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.73726095
Ewald energy TEWEN = 353080.35355666
-Hartree energ DENC = -403231.73283717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.21194209
PAW double counting = 61937.85643270 -60313.88607493
entropy T*S EENTRO = -0.02867490
eigenvalues EBANDS = -2292.95433270
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.49209397 eV
energy without entropy = -410.46341907 energy(sigma->0) = -410.48253567
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10158
total energy-change (2. order) : 0.7006152E-01 (-0.4809628E-03)
number of electron 674.0000009 magnetization 27.1432212
augmentation part 200.0768466 magnetization 21.6579354
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.250238 electrons x Angstroem
Tr[quadrupol] -14429.311685
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001832 eV
added-field ion interaction -7.331719 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50137E+00 rms(broyden)= 0.50137E+00
rms(prec ) = 0.53432E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9710
5.4205 3.1533 2.3234 1.6265 1.6265 0.8457 0.8457 0.7855 0.7855 0.6477
0.6477 0.5010 0.5010 0.4551 0.3970 0.1248 0.3162 0.2768 0.2497 0.2367
0.1966 0.2022 0.1686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.31874200
Ewald energy TEWEN = 353080.35355666
-Hartree energ DENC = -403228.80304755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.27612460
PAW double counting = 61941.45658051 -60317.49979164
entropy T*S EENTRO = -0.02899827
eigenvalues EBANDS = -2295.44583207
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.42203245 eV
energy without entropy = -410.39303419 energy(sigma->0) = -410.41236636
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14818
total energy-change (2. order) : 0.1209029E+00 (-0.1415338E-01)
number of electron 674.0000009 magnetization 29.8388688
augmentation part 200.1394491 magnetization 22.2150583
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.125925 electrons x Angstroem
Tr[quadrupol] -14428.357923
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000464 eV
added-field ion interaction -1.810895 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47297E+00 rms(broyden)= 0.47296E+00
rms(prec ) = 0.48399E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0576
5.7608 5.1539 2.3755 1.6231 1.6231 0.9416 0.9416 0.8327 0.8327 0.6501
0.6501 0.5020 0.5020 0.5210 0.3936 0.1248 0.3358 0.2922 0.2762 0.2466
0.2362 0.1966 0.2020 0.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.84093358
Ewald energy TEWEN = 353080.35355666
-Hartree energ DENC = -403213.49544233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.54067285
PAW double counting = 61961.85178732 -60338.10443452
entropy T*S EENTRO = -0.02223018
eigenvalues EBANDS = -2316.21660627
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.30112958 eV
energy without entropy = -410.27889940 energy(sigma->0) = -410.29371952
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15085
total energy-change (2. order) :-0.6440038E+00 (-0.1404834E-01)
number of electron 674.0000009 magnetization 34.2134555
augmentation part 200.1452744 magnetization 25.2288274
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.077549 electrons x Angstroem
Tr[quadrupol] -14428.095126
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000176 eV
added-field ion interaction -0.652464 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52210E+00 rms(broyden)= 0.52209E+00
rms(prec ) = 0.54506E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1314
7.3771 5.8971 2.4787 1.6056 1.6056 1.0457 1.0457 0.8187 0.8187 0.6686
0.6686 0.5023 0.5023 0.5378 0.4033 0.1248 0.3537 0.3075 0.2761 0.2539
0.2359 0.2019 0.1967 0.1899 0.1681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.99965268
Ewald energy TEWEN = 353080.35355666
-Hartree energ DENC = -403209.92746185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.27703355
PAW double counting = 61967.38897823 -60343.66337363
entropy T*S EENTRO = -0.01355537
eigenvalues EBANDS = -2321.31059692
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.94513335 eV
energy without entropy = -410.93157797 energy(sigma->0) = -410.94061489
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14954
total energy-change (2. order) : 0.1689523E-02 (-0.1401908E-01)
number of electron 674.0000009 magnetization 28.3918920
augmentation part 200.1271318 magnetization 18.2063926
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.017594 electrons x Angstroem
Tr[quadrupol] -14427.219865
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000009 eV
added-field ion interaction -0.095535 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67245E+00 rms(broyden)= 0.67244E+00
rms(prec ) = 0.70828E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0393
6.3359 5.3817 2.4289 1.6345 1.6345 1.0188 1.0188 0.8229 0.8229 0.6572
0.6572 0.5023 0.5023 0.5626 0.3086 0.3989 0.3745 0.1248 0.3104 0.2765
0.2519 0.2363 0.2020 0.1966 0.1924 0.1681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.55674800
Ewald energy TEWEN = 353080.35355666
-Hartree energ DENC = -403199.47544394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.83664319
PAW double counting = 61978.63246216 -60354.80954256
entropy T*S EENTRO = -0.00356542
eigenvalues EBANDS = -2332.98493521
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.94344382 eV
energy without entropy = -410.93987840 energy(sigma->0) = -410.94225535
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14519
total energy-change (2. order) :-0.8485585E+00 (-0.1453229E-01)
number of electron 674.0000009 magnetization 18.7103193
augmentation part 200.1316004 magnetization 10.0474153
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.171886 electrons x Angstroem
Tr[quadrupol] -14429.259452
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000864 eV
added-field ion interaction -2.984703 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54243E+00 rms(broyden)= 0.54243E+00
rms(prec ) = 0.59358E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0234
7.9762 2.0505 2.0505 2.3491 1.7320 1.7320 1.0379 1.0379 0.8234 0.8234
0.6517 0.6517 0.5024 0.5024 0.5763 0.4178 0.3824 0.3824 0.1248 0.3102
0.2774 0.2486 0.2366 0.2021 0.1966 0.1680 0.1884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.66672523
Ewald energy TEWEN = 353080.35355666
-Hartree energ DENC = -403226.60502963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.63274565
PAW double counting = 61935.74675435 -60311.88354672
entropy T*S EENTRO = -0.01441547
eigenvalues EBANDS = -2302.63942569
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.79200231 eV
energy without entropy = -411.77758684 energy(sigma->0) = -411.78719715
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16519
total energy-change (2. order) :-0.5727880E+00 (-0.5267652E-01)
number of electron 674.0000009 magnetization 10.5233430
augmentation part 200.0641760 magnetization 6.3444707
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.490707 electrons x Angstroem
Tr[quadrupol] -14433.224792
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007045 eV
added-field ion interaction -9.984948 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62416E+00 rms(broyden)= 0.62413E+00
rms(prec ) = 0.68784E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1650
11.4849 2.4510 2.4510 2.2199 1.7907 1.7907 1.1685 1.1685 0.8233 0.8233
0.6182 0.6182 0.5016 0.5016 0.5449 0.5449 0.4828 0.4007 0.1248 0.3194
0.2789 0.2722 0.2487 0.2363 0.2021 0.1966 0.1680 0.1873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.66029981
Ewald energy TEWEN = 353080.35355666
-Hartree energ DENC = -403278.29884777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.87732897
PAW double counting = 61869.92253926 -60246.06277058
entropy T*S EENTRO = -0.01964709
eigenvalues EBANDS = -2243.74788287
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.36479030 eV
energy without entropy = -412.34514321 energy(sigma->0) = -412.35824127
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15743
total energy-change (2. order) :-0.1175130E+01 (-0.3098096E-01)
number of electron 674.0000009 magnetization 10.4550747
augmentation part 199.2502311 magnetization 9.1673371
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.702709 electrons x Angstroem
Tr[quadrupol] -14435.897826
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014446 eV
added-field ion interaction -16.395396 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94858E+00 rms(broyden)= 0.94571E+00
rms(prec ) = 0.10820E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1249
11.5070 2.4339 2.4339 2.2036 1.8039 1.8039 1.1607 1.1607 0.8234 0.8234
0.6247 0.6247 0.5016 0.5016 0.5411 0.5411 0.4762 0.4024 0.1248 0.3190
0.2790 0.2720 0.2487 0.2363 0.2021 0.1966 0.1680 0.1873 0.0217
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.24245009
Ewald energy TEWEN = 353080.35355666
-Hartree energ DENC = -403310.44340495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.87504333
PAW double counting = 61828.86640345 -60205.24725012
entropy T*S EENTRO = 0.00298983
eigenvalues EBANDS = -2205.14034160
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.53992001 eV
energy without entropy = -413.54290984 energy(sigma->0) = -413.54091662
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11319
total energy-change (2. order) :-0.5522176E+00 (-0.1814622E-02)
number of electron 674.0000009 magnetization 9.0678376
augmentation part 199.2314184 magnetization 7.8131426
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.702367 electrons x Angstroem
Tr[quadrupol] -14434.937008
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014432 eV
added-field ion interaction -41.534723 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96711E+00 rms(broyden)= 0.96700E+00
rms(prec ) = 0.11075E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1554
12.5454 2.5538 2.5538 2.1929 1.8795 1.8795 1.1578 1.1578 0.8220 0.8220
0.6402 0.6402 0.5017 0.5017 0.4962 0.4962 0.3575 0.3575 0.4659 0.4113
0.1248 0.3173 0.2796 0.2707 0.2483 0.2364 0.2021 0.1966 0.1680 0.1868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1312.10313742
Ewald energy TEWEN = 353080.35355666
-Hartree energ DENC = -403318.92772008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.52472855
PAW double counting = 61834.68440065 -60211.05851055
entropy T*S EENTRO = 0.00216802
eigenvalues EBANDS = -2171.72453155
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.09213757 eV
energy without entropy = -414.09430559 energy(sigma->0) = -414.09286025
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13435
total energy-change (2. order) : 0.4623554E+00 (-0.6049039E-02)
number of electron 674.0000009 magnetization 2.7236681
augmentation part 200.0410839 magnetization 1.3430540
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.586971 electrons x Angstroem
Tr[quadrupol] -14433.904624
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010080 eV
added-field ion interaction -45.218595 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59813E+00 rms(broyden)= 0.59398E+00
rms(prec ) = 0.71972E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2522
16.4947 2.4143 2.4143 2.0246 2.0246 2.0156 1.1776 1.1776 0.8199 0.8199
0.6553 0.6553 0.5019 0.5019 0.4714 0.4714 0.5386 0.4112 0.4112 0.4064
0.1248 0.3203 0.2847 0.2709 0.2493 0.2362 0.2021 0.1966 0.1871 0.1678
0.1698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1308.42361765
Ewald energy TEWEN = 353080.35355666
-Hartree energ DENC = -403295.55435138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.72179907
PAW double counting = 61836.72834385 -60213.16181124
entropy T*S EENTRO = 0.01252199
eigenvalues EBANDS = -2191.10409211
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.62978220 eV
energy without entropy = -413.64230419 energy(sigma->0) = -413.63395620
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15285
total energy-change (2. order) :-0.1502390E+00 (-0.1278805E-01)
number of electron 674.0000009 magnetization 2.6185904
augmentation part 200.1172208 magnetization 2.2039801
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.580861 electrons x Angstroem
Tr[quadrupol] -14434.615785
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009871 eV
added-field ion interaction -44.747890 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52587E+00 rms(broyden)= 0.52569E+00
rms(prec ) = 0.69158E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2156
16.5407 2.4017 2.4017 2.0344 2.0344 2.0036 1.1767 1.1767 0.8198 0.8198
0.6599 0.6599 0.5020 0.5020 0.4803 0.4803 0.5475 0.4082 0.4082 0.4045
0.1248 0.3199 0.2832 0.2698 0.2492 0.2362 0.2021 0.1966 0.1868 0.1680
0.0605 0.1396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1308.89453156
Ewald energy TEWEN = 353080.35355666
-Hartree energ DENC = -403285.83749094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.60706457
PAW double counting = 61838.59121007 -60215.46193322
entropy T*S EENTRO = 0.00544747
eigenvalues EBANDS = -2200.88304070
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.78002121 eV
energy without entropy = -413.78546869 energy(sigma->0) = -413.78183704
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10499
total energy-change (2. order) : 0.2189093E+00 (-0.2018917E-03)
number of electron 674.0000009 magnetization 2.0925364
augmentation part 200.1181210 magnetization 1.7038172
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.621949 electrons x Angstroem
Tr[quadrupol] -14435.873913
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011317 eV
added-field ion interaction -23.789462 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47836E+00 rms(broyden)= 0.47835E+00
rms(prec ) = 0.62045E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2219
17.2455 2.2909 2.2909 2.1509 2.1509 2.0043 1.1719 1.1719 0.8166 0.8166
0.6576 0.6576 0.5901 0.5174 0.5174 0.5019 0.5019 0.4453 0.4453 0.3985
0.2856 0.2856 0.1248 0.3189 0.2816 0.2727 0.2497 0.2363 0.2021 0.1966
0.1873 0.1680 0.1712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.85151390
Ewald energy TEWEN = 353080.35355666
-Hartree energ DENC = -403284.20346840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.77085825
PAW double counting = 61842.48502409 -60219.40736725
entropy T*S EENTRO = 0.00453397
eigenvalues EBANDS = -2223.36639649
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.56111196 eV
energy without entropy = -413.56564594 energy(sigma->0) = -413.56262329
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12205
total energy-change (2. order) :-0.2111622E+00 (-0.9238636E-03)
number of electron 674.0000009 magnetization 2.1271333
augmentation part 200.1366406 magnetization 1.9341731
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.583255 electrons x Angstroem
Tr[quadrupol] -14435.220221
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009952 eV
added-field ion interaction -34.490967 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55327E+00 rms(broyden)= 0.55327E+00
rms(prec ) = 0.74106E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2576
18.2452 2.3698 2.3698 2.3312 2.3312 1.7061 1.2907 1.2907 0.8408 0.8408
0.8189 0.8189 0.5873 0.5873 0.5664 0.5664 0.5016 0.5016 0.4139 0.4139
0.3550 0.3550 0.1248 0.3248 0.3065 0.2750 0.2473 0.2373 0.2355 0.2020
0.1966 0.1864 0.1680 0.1521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.15137317
Ewald energy TEWEN = 353080.35355666
-Hartree energ DENC = -403278.09015207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.62385233
PAW double counting = 61850.38443239 -60227.43659632
entropy T*S EENTRO = 0.00481445
eigenvalues EBANDS = -2218.71418809
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.77227416 eV
energy without entropy = -413.77708861 energy(sigma->0) = -413.77387898
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14814
total energy-change (2. order) :-0.1740039E+00 (-0.3347515E-02)
number of electron 674.0000009 magnetization 2.4239959
augmentation part 200.1904286 magnetization 2.3092283
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.538910 electrons x Angstroem
Tr[quadrupol] -14435.324726
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008497 eV
added-field ion interaction -15.789512 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53067E+00 rms(broyden)= 0.53067E+00
rms(prec ) = 0.74521E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2843
19.5349 2.5655 2.5655 2.3553 2.3553 1.4880 1.3437 1.3437 0.9396 0.9396
0.8283 0.8283 0.5745 0.5745 0.5485 0.5068 0.5068 0.4842 0.4842 0.4113
0.4113 0.3409 0.3409 0.1248 0.3165 0.3137 0.2771 0.2503 0.2503 0.2362
0.2021 0.1966 0.1865 0.1680 0.1563
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.85428403
Ewald energy TEWEN = 353080.35355666
-Hartree energ DENC = -403247.42428352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.35345849
PAW double counting = 61903.81156709 -60281.54181457
entropy T*S EENTRO = 0.00334103
eigenvalues EBANDS = -2267.30702060
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.94627809 eV
energy without entropy = -413.94961911 energy(sigma->0) = -413.94739176
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14204
total energy-change (2. order) :-0.1438890E+00 (-0.2553431E-02)
number of electron 674.0000009 magnetization 2.1978447
augmentation part 200.2216985 magnetization 2.0304878
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.456575 electrons x Angstroem
Tr[quadrupol] -14433.887197
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006099 eV
added-field ion interaction -21.550697 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45675E+00 rms(broyden)= 0.45675E+00
rms(prec ) = 0.64881E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3151
21.1168 2.6941 2.6941 2.3340 2.3340 1.4959 1.3113 1.3113 1.0411 1.0411
0.8193 0.8193 0.6441 0.5962 0.5962 0.5237 0.5237 0.5056 0.5056 0.4060
0.4060 0.3298 0.3298 0.3599 0.1248 0.3150 0.2786 0.2713 0.2493 0.2366
0.1966 0.2020 0.2227 0.1863 0.1680 0.1536
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.09549659
Ewald energy TEWEN = 353080.35355666
-Hartree energ DENC = -403219.83772584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.05954658
PAW double counting = 61928.07484857 -60306.18148813
entropy T*S EENTRO = 0.00323252
eigenvalues EBANDS = -2288.60826739
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.09016712 eV
energy without entropy = -414.09339965 energy(sigma->0) = -414.09124463
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13563
total energy-change (2. order) :-0.2422041E+00 (-0.1771068E-02)
number of electron 674.0000009 magnetization 2.1628760
augmentation part 200.2309416 magnetization 2.0034885
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.445969 electrons x Angstroem
Tr[quadrupol] -14432.944192
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005819 eV
added-field ion interaction -25.041891 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35383E+00 rms(broyden)= 0.35383E+00
rms(prec ) = 0.48978E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3066
21.5619 2.6346 2.6346 2.3533 2.3533 1.5374 1.3715 1.3715 1.0960 1.0960
0.8168 0.8168 0.6250 0.6095 0.6095 0.5350 0.5350 0.5046 0.5046 0.4313
0.4313 0.3375 0.3375 0.3904 0.1248 0.3084 0.3084 0.2749 0.2470 0.2470
0.2362 0.1680 0.2021 0.1862 0.1966 0.1956 0.1542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.60458250
Ewald energy TEWEN = 353080.35355666
-Hartree energ DENC = -403198.85872410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.63090518
PAW double counting = 61918.09588279 -60296.24585174
entropy T*S EENTRO = 0.00116922
eigenvalues EBANDS = -2305.86452502
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.33237121 eV
energy without entropy = -414.33354043 energy(sigma->0) = -414.33276095
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12219
total energy-change (2. order) :-0.3177152E+00 (-0.8073343E-03)
number of electron 674.0000009 magnetization 2.4361331
augmentation part 200.2305871 magnetization 2.2608736
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.435158 electrons x Angstroem
Tr[quadrupol] -14432.291591
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005540 eV
added-field ion interaction -27.031592 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28360E+00 rms(broyden)= 0.28359E+00
rms(prec ) = 0.38393E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2895
21.5985 2.3481 2.3481 2.4071 2.4071 1.5835 1.5835 1.5162 1.1970 1.1970
0.8188 0.8188 0.6790 0.6790 0.5493 0.5493 0.5042 0.5042 0.5443 0.5443
0.3440 0.3440 0.3890 0.3890 0.3750 0.1248 0.3179 0.2764 0.2764 0.2469
0.2373 0.2323 0.2020 0.1966 0.1864 0.1680 0.1656 0.1537
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.61516019
Ewald energy TEWEN = 353080.35355666
-Hartree energ DENC = -403185.19107042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.19886649
PAW double counting = 61911.23216085 -60289.37538234
entropy T*S EENTRO = 0.00155417
eigenvalues EBANDS = -2317.43556530
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.65008638 eV
energy without entropy = -414.65164054 energy(sigma->0) = -414.65060443
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12838
total energy-change (2. order) :-0.3257764E+00 (-0.1253604E-02)
number of electron 674.0000009 magnetization 1.9753224
augmentation part 200.2238910 magnetization 1.6976934
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.421920 electrons x Angstroem
Tr[quadrupol] -14431.367502
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005208 eV
added-field ion interaction -26.209257 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17306E+00 rms(broyden)= 0.17306E+00
rms(prec ) = 0.20829E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2902
22.2673 2.2826 2.2826 2.3230 2.3230 1.6488 1.6488 1.5093 1.2706 1.2706
0.8230 0.8230 0.7487 0.7487 0.5875 0.5875 0.5372 0.5372 0.5051 0.5051
0.5407 0.3376 0.3376 0.3970 0.3970 0.1248 0.3118 0.3118 0.2762 0.2628
0.2484 0.2376 0.2321 0.2020 0.1966 0.1864 0.1680 0.1538 0.1638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.43782752
Ewald energy TEWEN = 353080.35355666
-Hartree energ DENC = -403164.95197077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.70857826
PAW double counting = 61913.62295570 -60291.82836484
entropy T*S EENTRO = 0.00099343
eigenvalues EBANDS = -2338.27007204
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.97586278 eV
energy without entropy = -414.97685621 energy(sigma->0) = -414.97619392
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10861
total energy-change (2. order) :-0.3259394E+00 (-0.3956619E-03)
number of electron 674.0000009 magnetization 1.6613898
augmentation part 200.2218317 magnetization 1.4597594
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.427779 electrons x Angstroem
Tr[quadrupol] -14431.211266
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005354 eV
added-field ion interaction -26.573165 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14519E+00 rms(broyden)= 0.14519E+00
rms(prec ) = 0.17379E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2912
22.5465 2.2409 2.2409 2.4115 2.4115 1.8611 1.8611 1.4035 1.2262 1.2262
0.8797 0.8797 0.8235 0.8235 0.6164 0.6164 0.5387 0.5387 0.5819 0.5049
0.5049 0.3385 0.3385 0.3863 0.3863 0.1248 0.3530 0.3273 0.3273 0.2728
0.2728 0.2481 0.2369 0.2287 0.2020 0.1966 0.1864 0.1680 0.1538 0.1632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.07377365
Ewald energy TEWEN = 353080.35355666
-Hartree energ DENC = -403160.61553811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.31297267
PAW double counting = 61909.63880458 -60287.84716536
entropy T*S EENTRO = 0.00032914
eigenvalues EBANDS = -2342.16916871
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.30180219 eV
energy without entropy = -415.30213133 energy(sigma->0) = -415.30191190
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11351
total energy-change (2. order) :-0.1304104E+00 (-0.5605315E-03)
number of electron 674.0000009 magnetization 1.6154227
augmentation part 200.2221213 magnetization 1.4612214
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.424792 electrons x Angstroem
Tr[quadrupol] -14430.782434
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005279 eV
added-field ion interaction -26.387656 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10655E+00 rms(broyden)= 0.10655E+00
rms(prec ) = 0.11911E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2995
22.5279 2.7164 2.7164 2.2122 2.2122 1.8994 1.8994 1.5754 1.2109 1.2109
1.0382 1.0382 0.8164 0.8164 0.6549 0.6549 0.5377 0.5377 0.5047 0.5047
0.5533 0.5533 0.3393 0.3393 0.4010 0.4010 0.1248 0.3521 0.3093 0.2972
0.2760 0.2636 0.2491 0.2369 0.2289 0.2020 0.1966 0.1864 0.1680 0.1538
0.1632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.25935736
Ewald energy TEWEN = 353080.35355666
-Hartree energ DENC = -403149.61905245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.07323886
PAW double counting = 61911.03981559 -60289.31636465
entropy T*S EENTRO = -0.00032641
eigenvalues EBANDS = -2353.17307085
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.43221259 eV
energy without entropy = -415.43188618 energy(sigma->0) = -415.43210379
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10918
total energy-change (2. order) :-0.9958104E-01 (-0.3550216E-03)
number of electron 674.0000009 magnetization 1.3006502
augmentation part 200.2189280 magnetization 1.1400513
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.418321 electrons x Angstroem
Tr[quadrupol] -14430.447678
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005119 eV
added-field ion interaction -24.737526 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89046E-01 rms(broyden)= 0.89045E-01
rms(prec ) = 0.98701E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3063
22.6486 3.0195 3.0195 2.2356 2.2356 1.9428 1.9428 1.5859 1.2965 1.2965
1.0748 1.0748 0.8177 0.8177 0.6729 0.6729 0.5376 0.5376 0.5046 0.5046
0.5859 0.5859 0.3391 0.3391 0.4230 0.3946 0.3946 0.1248 0.3116 0.3116
0.2935 0.2761 0.2618 0.2490 0.2369 0.2285 0.2020 0.1966 0.1864 0.1680
0.1538 0.1632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.90964734
Ewald energy TEWEN = 353080.35355666
-Hartree energ DENC = -403139.97416458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.89594609
PAW double counting = 61914.27129643 -60292.58603602
entropy T*S EENTRO = -0.00065102
eigenvalues EBANDS = -2364.35202185
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.53179363 eV
energy without entropy = -415.53114261 energy(sigma->0) = -415.53157662
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11691
total energy-change (2. order) :-0.7497495E-01 (-0.5375903E-03)
number of electron 674.0000009 magnetization 0.4972367
augmentation part 200.2182200 magnetization 0.3852697
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.403732 electrons x Angstroem
Tr[quadrupol] -14429.940197
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004769 eV
added-field ion interaction -23.874801 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74630E-01 rms(broyden)= 0.74629E-01
rms(prec ) = 0.88482E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3210
23.0823 3.2549 3.2549 2.2759 2.2759 2.0381 2.0381 1.4307 1.3289 1.3289
1.0870 1.0870 0.8189 0.8189 0.8215 0.8215 0.5399 0.5399 0.6060 0.6060
0.5048 0.5048 0.5744 0.3391 0.3391 0.3982 0.3982 0.1248 0.3471 0.3122
0.3122 0.2730 0.2696 0.2652 0.2490 0.2369 0.2286 0.2020 0.1966 0.1864
0.1680 0.1538 0.1632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.77272298
Ewald energy TEWEN = 353080.35355666
-Hartree energ DENC = -403126.25452677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.71667008
PAW double counting = 61920.87133268 -60299.27156253
entropy T*S EENTRO = -0.00119996
eigenvalues EBANDS = -2378.74439503
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.60676858 eV
energy without entropy = -415.60556862 energy(sigma->0) = -415.60636859
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12366
total energy-change (2. order) :-0.6321034E-01 (-0.8219317E-03)
number of electron 674.0000009 magnetization -0.3329894
augmentation part 200.2265625 magnetization -0.2968971
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.391396 electrons x Angstroem
Tr[quadrupol] -14429.371921
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004482 eV
added-field ion interaction -21.977572 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61970E-01 rms(broyden)= 0.61968E-01
rms(prec ) = 0.76420E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3471
23.5368 4.1426 2.5497 2.4522 2.4522 2.2874 2.2874 1.5664 1.5664 1.3387
1.3387 0.9634 0.9634 0.8192 0.8192 0.6827 0.6601 0.6211 0.6211 0.5385
0.5385 0.5048 0.5048 0.3390 0.3390 0.3948 0.3948 0.3984 0.1248 0.3410
0.3093 0.3053 0.2755 0.2648 0.2492 0.2470 0.2369 0.2286 0.2020 0.1966
0.1864 0.1680 0.1538 0.1632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.67023898
Ewald energy TEWEN = 353080.35355666
-Hartree energ DENC = -403107.67188019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.52841737
PAW double counting = 61927.09237225 -60305.61543711
entropy T*S EENTRO = -0.00138345
eigenvalues EBANDS = -2398.97649674
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.66997892 eV
energy without entropy = -415.66859547 energy(sigma->0) = -415.66951777
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13203
total energy-change (2. order) :-0.1290250E+00 (-0.1390964E-02)
number of electron 674.0000009 magnetization -0.1290705
augmentation part 200.2446649 magnetization 0.0543234
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.377051 electrons x Angstroem
Tr[quadrupol] -14428.785278
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004159 eV
added-field ion interaction -11.047213 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53941E-01 rms(broyden)= 0.53938E-01
rms(prec ) = 0.58005E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3587
23.6364 4.2868 1.9924 1.9924 2.4041 2.4041 1.6453 1.6453 1.2521 1.2521
1.0219 0.7450 0.7450 0.5464 0.5464 0.6033 0.6033 0.6218 0.6218 0.3668
0.3668 0.4797 0.4797 0.0797 0.3978 0.3707 0.3185 0.3185 0.2937 0.2729
0.1621 0.1655 0.1680 0.1866 0.1963 0.2020 0.2482 0.2419 0.2361 0.2288
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.60091991
Ewald energy TEWEN = 353080.35355666
-Hartree energ DENC = -403078.93323170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.25839750
PAW double counting = 61933.72822115 -60312.38481790
entropy T*S EENTRO = -0.00099164
eigenvalues EBANDS = -2438.37169122
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.79900394 eV
energy without entropy = -415.79801230 energy(sigma->0) = -415.79867339
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11356
total energy-change (2. order) :-0.6255555E-01 (-0.3398442E-03)
number of electron 674.0000009 magnetization 0.1697153
augmentation part 200.2422271 magnetization 0.2949293
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.376737 electrons x Angstroem
Tr[quadrupol] -14428.420629
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004152 eV
added-field ion interaction -15.534209 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40880E-01 rms(broyden)= 0.40880E-01
rms(prec ) = 0.47101E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3562
23.4866 4.6942 2.6194 2.6194 1.9877 1.9877 1.6266 1.6266 1.2738 1.2738
1.0241 0.7585 0.7585 0.5498 0.5498 0.5998 0.5998 0.6573 0.6573 0.3576
0.3576 0.5321 0.5321 0.0789 0.4155 0.3878 0.3514 0.3203 0.3203 0.2934
0.2730 0.1622 0.1655 0.1680 0.1866 0.1963 0.2020 0.2482 0.2289 0.2408
0.2362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.11393083
Ewald energy TEWEN = 353080.35355666
-Hartree energ DENC = -403078.52209292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.23062686
PAW double counting = 61926.83590111 -60305.36447922
entropy T*S EENTRO = -0.00128287
eigenvalues EBANDS = -2434.45835325
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.86155949 eV
energy without entropy = -415.86027662 energy(sigma->0) = -415.86113186
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10964
total energy-change (2. order) :-0.2058582E-01 (-0.2102542E-03)
number of electron 674.0000009 magnetization 0.2346972
augmentation part 200.2362697 magnetization 0.2818993
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.367400 electrons x Angstroem
Tr[quadrupol] -14428.068017
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003949 eV
added-field ion interaction -16.245401 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34100E-01 rms(broyden)= 0.34099E-01
rms(prec ) = 0.39874E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3607
23.5240 5.4467 2.5655 2.5655 1.9824 1.9824 1.5417 1.3770 1.3770 1.3924
1.3924 0.7740 0.7740 0.7457 0.5452 0.5452 0.6168 0.6168 0.6199 0.6199
0.3671 0.3671 0.4955 0.4955 0.0821 0.3903 0.3903 0.3497 0.3084 0.3084
0.2867 0.2729 0.1618 0.1648 0.1680 0.1866 0.1963 0.2020 0.2482 0.2286
0.2399 0.2361
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.40294245
Ewald energy TEWEN = 353080.35355666
-Hartree energ DENC = -403074.31861306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.21479090
PAW double counting = 61931.11326065 -60309.62076647
entropy T*S EENTRO = -0.00164383
eigenvalues EBANDS = -2437.97630592
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.88214531 eV
energy without entropy = -415.88050148 energy(sigma->0) = -415.88159736
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11757
total energy-change (2. order) :-0.4832299E-01 (-0.3408389E-03)
number of electron 674.0000009 magnetization 0.1995730
augmentation part 200.2263515 magnetization 0.1993273
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.371495 electrons x Angstroem
Tr[quadrupol] -14428.059730
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004038 eV
added-field ion interaction -11.992836 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29736E-01 rms(broyden)= 0.29736E-01
rms(prec ) = 0.36158E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3767
23.5890 6.4490 2.7718 1.9770 1.9770 2.2455 2.0266 1.4157 1.4157 1.3264
1.3264 0.7856 0.7856 0.7992 0.5491 0.5491 0.6155 0.6155 0.6316 0.6316
0.5679 0.5679 0.3695 0.3695 0.4744 0.0816 0.3913 0.3712 0.3243 0.3086
0.3086 0.1618 0.1648 0.1680 0.2769 0.2712 0.1866 0.1964 0.2020 0.2481
0.2286 0.2397 0.2360
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.65541947
Ewald energy TEWEN = 353080.35355666
-Hartree energ DENC = -403072.43341592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.16894164
PAW double counting = 61933.06948998 -60311.53791061
entropy T*S EENTRO = -0.00185230
eigenvalues EBANDS = -2444.15533052
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.93046829 eV
energy without entropy = -415.92861599 energy(sigma->0) = -415.92985086
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11523
total energy-change (2. order) :-0.3880184E-01 (-0.2249992E-03)
number of electron 674.0000009 magnetization 0.2289798
augmentation part 200.2264616 magnetization 0.2156280
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.375612 electrons x Angstroem
Tr[quadrupol] -14427.861582
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004127 eV
added-field ion interaction -13.246412 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23852E-01 rms(broyden)= 0.23851E-01
rms(prec ) = 0.28418E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3988
23.5175 7.8578 3.0841 1.9806 1.9806 2.0703 2.0703 1.3876 1.3876 1.3674
1.3674 0.8709 0.8709 0.8419 0.7264 0.7264 0.5541 0.5541 0.5950 0.5950
0.3665 0.3665 0.6011 0.5296 0.5296 0.0813 0.4151 0.3864 0.3537 0.3197
0.3197 0.1619 0.1654 0.1680 0.2988 0.1866 0.1964 0.2020 0.2756 0.2675
0.2481 0.2286 0.2395 0.2359
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.40175336
Ewald energy TEWEN = 353080.35355666
-Hartree energ DENC = -403071.11601337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.12670191
PAW double counting = 61932.67295771 -60311.12728555
entropy T*S EENTRO = -0.00174917
eigenvalues EBANDS = -2444.22982498
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.96927013 eV
energy without entropy = -415.96752096 energy(sigma->0) = -415.96868708
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11915
total energy-change (2. order) :-0.5550520E-01 (-0.2033638E-03)
number of electron 674.0000009 magnetization 0.1790302
augmentation part 200.2269321 magnetization 0.1463022
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.386120 electrons x Angstroem
Tr[quadrupol] -14427.194405
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004362 eV
added-field ion interaction -23.985372 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25453E-01 rms(broyden)= 0.25453E-01
rms(prec ) = 0.32349E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1705
13.9662 7.7272 2.0605 2.0605 1.5602 1.5602 1.6998 1.6998 1.2951 1.2951
0.9472 0.9472 0.6208 0.6208 0.6890 0.6890 0.5337 0.5337 0.5536 0.5195
0.5195 0.0634 0.3804 0.3804 0.3655 0.1573 0.1672 0.1630 0.1855 0.3157
0.3157 0.2974 0.2012 0.2756 0.2756 0.2249 0.2249 0.2504 0.2373 0.2412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.66255889
Ewald energy TEWEN = 353080.35355666
-Hartree energ DENC = -403069.69741004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.06489177
PAW double counting = 61933.34524221 -60311.80254037
entropy T*S EENTRO = -0.00173875
eigenvalues EBANDS = -2434.89996902
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.02477534 eV
energy without entropy = -416.02303658 energy(sigma->0) = -416.02419575
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11468
total energy-change (2. order) :-0.5276546E-01 (-0.1052676E-03)
number of electron 674.0000009 magnetization 0.1288034
augmentation part 200.2270893 magnetization 0.0983845
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.395514 electrons x Angstroem
Tr[quadrupol] -14427.121203
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004576 eV
added-field ion interaction -25.748993 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17687E-01 rms(broyden)= 0.17686E-01
rms(prec ) = 0.21492E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1821
14.1464 8.4473 2.0847 2.0847 2.0114 1.5872 1.5872 1.6888 1.2806 1.2806
0.9286 0.9286 0.6050 0.6050 0.7015 0.7015 0.5352 0.5352 0.5573 0.5370
0.5370 0.0631 0.4289 0.3788 0.3788 0.3524 0.1576 0.1633 0.1667 0.1855
0.3065 0.3065 0.2012 0.2880 0.2714 0.2714 0.2243 0.2243 0.2483 0.2364
0.2401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.89872261
Ewald energy TEWEN = 353080.35355666
-Hartree energ DENC = -403070.75265138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.01095477
PAW double counting = 61933.79258514 -60312.26096333
entropy T*S EENTRO = -0.00162122
eigenvalues EBANDS = -2432.06875735
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.07754079 eV
energy without entropy = -416.07591957 energy(sigma->0) = -416.07700039
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10723
total energy-change (2. order) :-0.2821224E-01 (-0.4084546E-04)
number of electron 674.0000009 magnetization 0.0413067
augmentation part 200.2253655 magnetization 0.0179778
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.403448 electrons x Angstroem
Tr[quadrupol] -14427.177682
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004762 eV
added-field ion interaction -26.265487 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11942E-01 rms(broyden)= 0.11942E-01
rms(prec ) = 0.14072E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2078
14.4532 8.9514 2.2421 2.2421 2.1508 1.8965 1.5643 1.5643 1.2834 1.2834
0.9405 0.9405 0.9751 0.5434 0.5434 0.6847 0.6847 0.5548 0.5548 0.5693
0.5693 0.5142 0.0631 0.3864 0.3864 0.3746 0.1565 0.1631 0.1671 0.3394
0.1854 0.3058 0.3058 0.2013 0.2738 0.2738 0.2732 0.2231 0.2231 0.2466
0.2347 0.2397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.38204379
Ewald energy TEWEN = 353080.35355666
-Hartree energ DENC = -403072.90807110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.98519737
PAW double counting = 61933.75775204 -60312.23489076
entropy T*S EENTRO = -0.00164194
eigenvalues EBANDS = -2429.39033241
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.10575304 eV
energy without entropy = -416.10411110 energy(sigma->0) = -416.10520573
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10708
total energy-change (2. order) :-0.2258430E-01 (-0.2511246E-04)
number of electron 674.0000009 magnetization -0.0241752
augmentation part 200.2240560 magnetization -0.0300371
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.414205 electrons x Angstroem
Tr[quadrupol] -14427.295225
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005019 eV
added-field ion interaction -26.965831 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97934E-02 rms(broyden)= 0.97931E-02
rms(prec ) = 0.11672E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2135
14.8962 8.9676 2.3233 2.3233 2.3194 1.9434 1.5210 1.5210 1.3317 1.3317
0.9839 0.9839 0.9490 0.5671 0.5671 0.7269 0.7269 0.5554 0.5554 0.5431
0.5431 0.5404 0.4783 0.0607 0.3926 0.3764 0.3571 0.1528 0.1630 0.1674
0.3306 0.3048 0.3048 0.1854 0.2013 0.2747 0.2747 0.2657 0.2235 0.2235
0.2458 0.2347 0.2396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.68144261
Ewald energy TEWEN = 353080.35355666
-Hartree energ DENC = -403076.28288901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.97003975
PAW double counting = 61932.12955108 -60310.61266275
entropy T*S EENTRO = -0.00163132
eigenvalues EBANDS = -2425.31637766
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.12833734 eV
energy without entropy = -416.12670602 energy(sigma->0) = -416.12779357
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9839
total energy-change (2. order) :-0.1294333E-01 (-0.1232768E-04)
number of electron 674.0000009 magnetization -0.0913168
augmentation part 200.2235060 magnetization -0.0831213
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.422717 electrons x Angstroem
Tr[quadrupol] -14427.369276
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005228 eV
added-field ion interaction -27.519981 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95327E-02 rms(broyden)= 0.95325E-02
rms(prec ) = 0.11228E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2288
15.4049 8.8468 2.6973 2.3079 2.3079 2.0166 1.5963 1.5963 1.3351 1.3351
1.0848 1.0848 0.9428 0.9428 0.5667 0.5667 0.6868 0.5748 0.5748 0.5979
0.5979 0.5984 0.4940 0.0598 0.3950 0.3754 0.3672 0.1517 0.3500 0.1630
0.1674 0.1853 0.3084 0.3084 0.2968 0.2013 0.2729 0.2729 0.2229 0.2229
0.2655 0.2461 0.2354 0.2399
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.12708398
Ewald energy TEWEN = 353080.35355666
-Hartree energ DENC = -403078.46927234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.96094505
PAW double counting = 61930.43136038 -60308.91533732
entropy T*S EENTRO = -0.00163385
eigenvalues EBANDS = -2422.57861654
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.14128067 eV
energy without entropy = -416.13964682 energy(sigma->0) = -416.14073606
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10038
total energy-change (2. order) :-0.8109864E-02 (-0.1284692E-04)
number of electron 674.0000009 magnetization -0.0637245
augmentation part 200.2224714 magnetization -0.0410663
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.433308 electrons x Angstroem
Tr[quadrupol] -14427.373272
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005493 eV
added-field ion interaction -29.502293 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10266E-01 rms(broyden)= 0.10266E-01
rms(prec ) = 0.11835E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1928
13.4739 7.9562 2.8341 2.8341 1.5723 1.5723 1.5600 1.5600 1.5340 1.2251
0.7329 0.7329 0.5589 0.5589 0.7576 0.7576 0.6517 0.6517 0.5352 0.5352
0.0533 0.4067 0.3786 0.3786 0.3519 0.1540 0.1631 0.1677 0.1851 0.3268
0.2100 0.2977 0.2761 0.2761 0.2795 0.2602 0.2275 0.2458 0.2395 0.2395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.14450671
Ewald energy TEWEN = 353080.35355666
-Hartree energ DENC = -403080.63913250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.95333027
PAW double counting = 61928.70303338 -60307.18498249
entropy T*S EENTRO = -0.00164509
eigenvalues EBANDS = -2418.42869078
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.14939054 eV
energy without entropy = -416.14774545 energy(sigma->0) = -416.14884218
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8431
total energy-change (2. order) :-0.1903642E-02 (-0.4149498E-05)
number of electron 674.0000009 magnetization -0.0787635
augmentation part 200.2212793 magnetization -0.0619253
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.437156 electrons x Angstroem
Tr[quadrupol] -14427.399266
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005591 eV
added-field ion interaction -29.764339 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90450E-02 rms(broyden)= 0.90449E-02
rms(prec ) = 0.10672E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2016
13.5482 8.4171 2.9034 2.9034 1.6346 1.6346 1.6834 1.6834 1.5025 1.2146
0.9309 0.7242 0.7242 0.5493 0.5493 0.7097 0.6304 0.6304 0.6117 0.5282
0.5282 0.0520 0.3932 0.3748 0.3670 0.1531 0.1677 0.1631 0.1857 0.3264
0.2082 0.3162 0.3014 0.2752 0.2752 0.2687 0.2350 0.2350 0.2371 0.2469
0.2424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.88236287
Ewald energy TEWEN = 353080.35355666
-Hartree energ DENC = -403081.64914352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.95197325
PAW double counting = 61928.54912397 -60307.02937874
entropy T*S EENTRO = -0.00168178
eigenvalues EBANDS = -2417.15874020
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.15129418 eV
energy without entropy = -416.14961240 energy(sigma->0) = -416.15073359
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7875
total energy-change (2. order) :-0.1253723E-02 (-0.3823043E-05)
number of electron 674.0000009 magnetization -0.0435291
augmentation part 200.2209399 magnetization -0.0233878
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.441848 electrons x Angstroem
Tr[quadrupol] -14427.448069
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005712 eV
added-field ion interaction -30.083805 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81123E-02 rms(broyden)= 0.81121E-02
rms(prec ) = 0.93196E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2241
13.6407 9.4033 3.0476 2.7890 1.9635 1.9635 1.5673 1.5673 1.4296 1.1552
1.1552 0.7889 0.7889 0.5529 0.5529 0.7001 0.6435 0.6435 0.6188 0.5292
0.5292 0.0472 0.4180 0.3819 0.3686 0.1528 0.1632 0.1676 0.1853 0.3352
0.2104 0.3184 0.2852 0.2852 0.3048 0.2937 0.2680 0.2222 0.2518 0.2406
0.2406 0.2412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.56277595
Ewald energy TEWEN = 353080.35355666
-Hartree energ DENC = -403083.02390838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.95031747
PAW double counting = 61928.16731237 -60306.64845274
entropy T*S EENTRO = -0.00167056
eigenvalues EBANDS = -2415.46311199
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.15254790 eV
energy without entropy = -416.15087734 energy(sigma->0) = -416.15199105
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7572
total energy-change (2. order) :-0.6609009E-03 (-0.3107236E-05)
number of electron 674.0000009 magnetization -0.0300782
augmentation part 200.2201396 magnetization -0.0172211
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.446291 electrons x Angstroem
Tr[quadrupol] -14427.415547
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005827 eV
added-field ion interaction -31.717836 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70369E-02 rms(broyden)= 0.70368E-02
rms(prec ) = 0.82477E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2327
13.7282 10.0366 3.1794 2.7800 2.0163 2.0163 1.5494 1.5494 1.4458 1.2228
1.2228 0.5662 0.5662 0.7598 0.7598 0.6968 0.6968 0.7195 0.6211 0.5431
0.5431 0.0462 0.4945 0.3926 0.3684 0.3684 0.1508 0.1630 0.1674 0.3295
0.3295 0.1853 0.3083 0.3018 0.2733 0.2733 0.2102 0.2129 0.2568 0.2332
0.2332 0.2477 0.2412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.92862979
Ewald energy TEWEN = 353080.35355666
-Hartree energ DENC = -403084.17817927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.94952040
PAW double counting = 61928.09567030 -60306.57377345
entropy T*S EENTRO = -0.00169975
eigenvalues EBANDS = -2412.67756680
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.15320880 eV
energy without entropy = -416.15150906 energy(sigma->0) = -416.15264222
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6891
total energy-change (2. order) :-0.1782985E-03 (-0.1762353E-05)
number of electron 674.0000009 magnetization -0.0312044
augmentation part 200.2199171 magnetization -0.0211431
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.449994 electrons x Angstroem
Tr[quadrupol] -14427.384084
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005924 eV
added-field ion interaction -33.323610 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63953E-02 rms(broyden)= 0.63952E-02
rms(prec ) = 0.75481E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2286
13.7745 10.1047 3.2029 3.0577 1.5571 1.5571 1.9966 1.9966 1.4729 1.3378
1.3378 0.9246 0.5477 0.5477 0.6859 0.6859 0.6904 0.6904 0.5543 0.5543
0.5711 0.5711 0.0479 0.4297 0.3709 0.3709 0.3735 0.1508 0.1631 0.1673
0.1848 0.3291 0.2060 0.2095 0.3051 0.3028 0.2702 0.2702 0.2724 0.2409
0.2409 0.2466 0.2466 0.2408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.32275881
Ewald energy TEWEN = 353080.35355666
-Hartree energ DENC = -403085.22335609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.94930460
PAW double counting = 61927.88328932 -60306.36039009
entropy T*S EENTRO = -0.00169096
eigenvalues EBANDS = -2410.02749267
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.15338710 eV
energy without entropy = -416.15169614 energy(sigma->0) = -416.15282345
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6327
total energy-change (2. order) : 0.2310816E-04 (-0.1267578E-05)
number of electron 674.0000009 magnetization -0.0188909
augmentation part 200.2196835 magnetization -0.0092282
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.453558 electrons x Angstroem
Tr[quadrupol] -14427.348360
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006018 eV
added-field ion interaction -34.940815 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59793E-02 rms(broyden)= 0.59791E-02
rms(prec ) = 0.70645E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2042
11.6798 9.8500 3.1932 2.0330 2.0330 1.4204 1.4204 1.6741 1.3683 1.3683
1.0740 0.8821 0.6017 0.6017 0.6513 0.6513 0.7375 0.6731 0.5420 0.5420
0.0554 0.4296 0.4126 0.3749 0.3467 0.1552 0.1643 0.1758 0.1846 0.1970
0.3208 0.2239 0.2239 0.3066 0.2762 0.2762 0.2910 0.2719 0.2451 0.2409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.70545880
Ewald energy TEWEN = 353080.35355666
-Hartree energ DENC = -403086.17628143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.94910597
PAW double counting = 61927.45832028 -60305.93381061
entropy T*S EENTRO = -0.00169439
eigenvalues EBANDS = -2407.45865258
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.15336399 eV
energy without entropy = -416.15166960 energy(sigma->0) = -416.15279920
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6788
total energy-change (2. order) : 0.8478006E-04 (-0.1486484E-05)
number of electron 674.0000009 magnetization -0.0164580
augmentation part 200.2189214 magnetization -0.0098836
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.457243 electrons x Angstroem
Tr[quadrupol] -14427.313358
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006116 eV
added-field ion interaction -36.588930 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55202E-02 rms(broyden)= 0.55201E-02
rms(prec ) = 0.65286E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2059
11.7635 10.0719 3.4480 2.0967 1.9503 1.9503 1.2895 1.2895 1.4009 1.4009
1.0806 0.6362 0.6362 0.8607 0.7272 0.7272 0.7399 0.6744 0.5484 0.5484
0.0551 0.4696 0.4094 0.3739 0.3739 0.1603 0.1681 0.1793 0.1898 0.1969
0.3321 0.3228 0.2806 0.2806 0.2284 0.2284 0.2986 0.2918 0.2724 0.2409
0.2467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.05724647
Ewald energy TEWEN = 353080.35355666
-Hartree energ DENC = -403087.24947141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.94957295
PAW double counting = 61927.36634450 -60305.84076567
entropy T*S EENTRO = -0.00170766
eigenvalues EBANDS = -2404.73868836
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.15327921 eV
energy without entropy = -416.15157155 energy(sigma->0) = -416.15270999
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6829
total energy-change (2. order) : 0.1260922E-03 (-0.1968428E-05)
number of electron 674.0000009 magnetization -0.0251912
augmentation part 200.2183871 magnetization -0.0196134
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.461368 electrons x Angstroem
Tr[quadrupol] -14427.211551
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006227 eV
added-field ion interaction -39.672142 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49313E-02 rms(broyden)= 0.49312E-02
rms(prec ) = 0.58328E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2044
11.8030 10.0577 3.4187 2.3513 1.3641 1.3641 1.8158 1.8158 1.4906 1.4906
1.0003 1.0003 0.6523 0.6523 0.9020 0.9020 0.6774 0.6774 0.5964 0.5964
0.0535 0.5053 0.4572 0.3972 0.3819 0.1486 0.3418 0.1625 0.1748 0.1847
0.1971 0.2069 0.3238 0.3001 0.3001 0.2944 0.2805 0.2750 0.2433 0.2433
0.2447 0.2402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1313.97392287
Ewald energy TEWEN = 353080.35355666
-Hartree energ DENC = -403088.38422281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.94933023
PAW double counting = 61927.10729241 -60305.58116393
entropy T*S EENTRO = -0.00171675
eigenvalues EBANDS = -2400.52078512
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.15315312 eV
energy without entropy = -416.15143637 energy(sigma->0) = -416.15258087
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6847
total energy-change (2. order) : 0.4662112E-04 (-0.1593501E-05)
number of electron 674.0000009 magnetization -0.0306008
augmentation part 200.2180010 magnetization -0.0232079
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.461038 electrons x Angstroem
Tr[quadrupol] -14428.436658
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006218 eV
added-field ion interaction -16.259090 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53389E-02 rms(broyden)= 0.53387E-02
rms(prec ) = 0.71395E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2100
11.7840 10.2166 3.4408 2.4701 1.5401 1.5401 1.7883 1.7883 1.6388 1.6388
1.1457 1.1457 0.8856 0.8856 0.6358 0.6358 0.6525 0.6525 0.5988 0.5988
0.0246 0.4987 0.4708 0.4708 0.3939 0.1439 0.3686 0.1630 0.1729 0.1849
0.1933 0.1970 0.3317 0.3188 0.2973 0.2973 0.2953 0.2801 0.2737 0.2418
0.2418 0.2447 0.2415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.38698374
Ewald energy TEWEN = 353080.35355666
-Hartree energ DENC = -403089.42764443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.94890600
PAW double counting = 61926.90411642 -60305.37813506
entropy T*S EENTRO = -0.00171210
eigenvalues EBANDS = -2422.88981104
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.15310650 eV
energy without entropy = -416.15139440 energy(sigma->0) = -416.15253580
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6005
total energy-change (2. order) :-0.6421925E-04 (-0.7185011E-06)
number of electron 674.0000009 magnetization -0.0318822
augmentation part 200.2177252 magnetization -0.0234569
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.462952 electrons x Angstroem
Tr[quadrupol] -14429.024379
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006270 eV
added-field ion interaction -5.276344 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47385E-02 rms(broyden)= 0.47384E-02
rms(prec ) = 0.61446E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2080
11.7814 10.2553 3.4699 2.6438 1.6195 1.6195 1.8451 1.7107 1.7107 1.6685
1.1681 1.1681 0.9176 0.9176 0.6496 0.6496 0.5994 0.5994 0.6569 0.6569
0.6355 0.0244 0.5132 0.4504 0.3955 0.1481 0.3674 0.1628 0.1691 0.1828
0.1852 0.2027 0.3017 0.3017 0.3272 0.3246 0.3246 0.2932 0.2804 0.2740
0.2482 0.2482 0.2402 0.2413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.36967868
Ewald energy TEWEN = 353080.35355666
-Hartree energ DENC = -403090.02258051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.94841323
PAW double counting = 61926.72517627 -60305.19872804
entropy T*S EENTRO = -0.00171695
eigenvalues EBANDS = -2433.27760337
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.15317072 eV
energy without entropy = -416.15145377 energy(sigma->0) = -416.15259840
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5755
total energy-change (2. order) : 0.1076569E-04 (-0.4722148E-06)
number of electron 674.0000009 magnetization -0.0272117
augmentation part 200.2175017 magnetization -0.0186318
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.464849 electrons x Angstroem
Tr[quadrupol] -14429.322810
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006322 eV
added-field ion interaction 0.249802 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41577E-02 rms(broyden)= 0.41575E-02
rms(prec ) = 0.50458E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1247
10.5429 6.8495 3.4699 2.3044 1.9677 1.9677 1.6569 1.2419 1.2419 1.2866
1.2866 0.8682 0.7831 0.7831 0.7276 0.6718 0.5527 0.5527 0.0207 0.5677
0.1450 0.4149 0.3931 0.3931 0.1632 0.1855 0.1855 0.3820 0.3529 0.3529
0.2944 0.2944 0.3319 0.2926 0.2156 0.2259 0.2749 0.2582 0.2451 0.2428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.89577311
Ewald energy TEWEN = 353080.35355666
-Hartree energ DENC = -403090.36005788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.94799815
PAW double counting = 61926.63467849 -60305.10789385
entropy T*S EENTRO = -0.00172038
eigenvalues EBANDS = -2438.46612756
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.15315995 eV
energy without entropy = -416.15143957 energy(sigma->0) = -416.15258649
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6321
total energy-change (2. order) : 0.6262922E-04 (-0.8302136E-06)
number of electron 674.0000009 magnetization -0.0240544
augmentation part 200.2170407 magnetization -0.0168963
DIPCOR: dipole corrections for dipol
direction 3 min pos 242,
dipolmoment 0.000000 0.000000 -0.467762 electrons x Angstroem
Tr[quadrupol] -14429.415343
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006401 eV
added-field ion interaction 1.646999 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37943E-02 rms(broyden)= 0.37941E-02
rms(prec ) = 0.44550E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1361
10.7374 6.6960 3.2863 3.2863 2.1293 1.8508 1.8508 1.2598 1.2598 1.2852
1.2852 0.8686 0.7799 0.7799 0.7789 0.5686 0.5686 0.6365 0.0168 0.5695
0.4645 0.4645 0.4176 0.1459 0.3806 0.3597 0.3597 0.1632 0.1752 0.1882
0.1988 0.3366 0.3084 0.3084 0.2983 0.2256 0.2742 0.2742 0.2568 0.2452
0.2406
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.29289056
Ewald energy TEWEN = 353080.35355666
-Hartree energ DENC = -403090.81558133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.94739515
PAW double counting = 61926.59470201 -60305.06788422
entropy T*S EENTRO = -0.00173705
eigenvalues EBANDS = -2439.40707241
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.15309732 eV
energy without entropy = -416.15136028 energy(sigma->0) = -416.15251831
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6495
total energy-change (2. order) : 0.1077234E-03 (-0.1196642E-05)
number of electron 674.0000009 magnetization -0.0202368
augmentation part 200.2165360 magnetization -0.0138621
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.472246 electrons x Angstroem
Tr[quadrupol] -14429.387419
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006524 eV
added-field ion interaction 0.253777 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37854E-02 rms(broyden)= 0.37851E-02
rms(prec ) = 0.46125E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1490
10.7196 5.0290 5.0290 4.0734 2.3130 1.7101 1.7101 1.7253 1.4023 1.1736
1.1736 0.6660 0.6660 0.8914 0.8211 0.7534 0.7534 0.0106 0.5942 0.5942
0.3232 0.3232 0.4536 0.4290 0.4290 0.1578 0.1630 0.3905 0.3507 0.3507
0.1825 0.3338 0.2205 0.2205 0.2177 0.3055 0.2901 0.2901 0.2690 0.2569
0.2447 0.2474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.89954532
Ewald energy TEWEN = 353080.35355666
-Hartree energ DENC = -403091.66839249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.94710743
PAW double counting = 61926.51591560 -60304.98898023
entropy T*S EENTRO = -0.00174654
eigenvalues EBANDS = -2437.16062868
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.15298960 eV
energy without entropy = -416.15124307 energy(sigma->0) = -416.15240742
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5745
total energy-change (2. order) : 0.4871505E-04 (-0.8456790E-06)
number of electron 674.0000009 magnetization -0.0173331
augmentation part 200.2160744 magnetization -0.0118241
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.475533 electrons x Angstroem
Tr[quadrupol] -14429.204777
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006616 eV
added-field ion interaction -4.000907 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36885E-02 rms(broyden)= 0.36883E-02
rms(prec ) = 0.46373E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1847
10.7864 6.0017 6.0017 3.8268 2.3086 1.8308 1.8308 1.7425 1.3401 1.1864
1.1864 0.7109 0.7109 0.8883 0.8302 0.7695 0.7695 0.0109 0.6377 0.5908
0.5908 0.3943 0.3943 0.4179 0.4179 0.3794 0.3794 0.1560 0.1632 0.1812
0.1858 0.2075 0.3448 0.3034 0.3034 0.3150 0.3150 0.2277 0.2855 0.2741
0.2569 0.2460 0.2405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.64477035
Ewald energy TEWEN = 353080.35355666
-Hartree energ DENC = -403092.34600044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.94690955
PAW double counting = 61926.50043804 -60304.97374346
entropy T*S EENTRO = -0.00175468
eigenvalues EBANDS = -2432.22775022
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.15294089 eV
energy without entropy = -416.15118621 energy(sigma->0) = -416.15235599
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5633
total energy-change (2. order) : 0.2619570E-04 (-0.6992864E-06)
number of electron 674.0000009 magnetization -0.0156881
augmentation part 200.2157003 magnetization -0.0109102
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.478081 electrons x Angstroem
Tr[quadrupol] -14429.016175
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006687 eV
added-field ion interaction -8.301603 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31233E-02 rms(broyden)= 0.31231E-02
rms(prec ) = 0.38823E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2154
10.8335 6.8837 6.8837 3.7753 2.2570 1.8563 1.8563 1.7974 1.3000 1.2030
1.2030 0.8417 0.8417 0.8902 0.8129 0.8129 0.7209 0.7209 0.4874 0.4874
0.5896 0.5896 0.0093 0.4737 0.3949 0.3675 0.3437 0.3437 0.3038 0.3038
0.1552 0.1631 0.1781 0.1864 0.3273 0.3092 0.2238 0.2238 0.2866 0.2239
0.2741 0.2577 0.2414 0.2414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.34400298
Ewald energy TEWEN = 353080.35355666
-Hartree energ DENC = -403092.95684759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.94667650
PAW double counting = 61926.46805463 -60304.94155539
entropy T*S EENTRO = -0.00175987
eigenvalues EBANDS = -2427.31567592
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.15291469 eV
energy without entropy = -416.15115482 energy(sigma->0) = -416.15232807
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 75) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6199
total energy-change (2. order) : 0.6507275E-05 (-0.1064651E-05)
number of electron 674.0000009 magnetization -0.0156881
augmentation part 200.2157003 magnetization -0.0109102
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.481254 electrons x Angstroem
Tr[quadrupol] -14428.763363
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006776 eV
added-field ion interaction -14.100245 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.54527192
Ewald energy TEWEN = 353080.35355666
-Hartree energ DENC = -403093.77024083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.94631176
PAW double counting = 61926.31778917 -60304.79123295
entropy T*S EENTRO = -0.00176640
eigenvalues EBANDS = -2420.70323082
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.15290818 eV
energy without entropy = -416.15114178 energy(sigma->0) = -416.15231938
--------------------------------------------------------------------------------------------------------
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 -73.6653 2 -73.6552 3 -73.6600 4 -73.6638 5 -73.6675
6 -73.6668 7 -73.6654 8 -73.6710 9 -73.6698 10 -73.6548
11 -73.6636 12 -73.6519 13 -73.6663 14 -73.6571 15 -73.6707
16 -73.6620 17 -74.1763 18 -74.1899 19 -74.1771 20 -74.1783
21 -74.1719 22 -74.1900 23 -74.1794 24 -74.1988 25 -74.1831
26 -74.1767 27 -74.1796 28 -74.1754 29 -74.1865 30 -74.1816
31 -74.1808 32 -74.1921 33 -74.2132 34 -74.1765 35 -74.2051
36 -74.1841 37 -74.1697 38 -74.1676 39 -74.1756 40 -74.1764
41 -74.1843 42 -74.1788 43 -74.1827 44 -74.1810 45 -74.1707
46 -74.1799 47 -74.1985 48 -74.1685 49 -73.7152 50 -73.6353
51 -73.6905 52 -73.6548 53 -73.7017 54 -73.6457 55 -73.6802
56 -73.6683 57 -73.6589 58 -73.6660 59 -73.6608 60 -73.6656
61 -73.6800 62 -73.6862 63 -73.6563 64 -73.6678 65 -39.5440
66 -40.6421 67 -39.6152 68 -40.0053 69 -76.1739 70 -76.0642
71 -77.5466 72 -77.4573 73 -95.3796
E-fermi : -0.0133 XC(G=0): -5.1223 alpha+bet : -5.4047
Fermi energy: -0.0132670859
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1604 1.00000
2 -22.0885 1.00000
3 -20.8894 1.00000
4 -20.6600 1.00000
5 -11.1984 1.00000
6 -9.6274 1.00000
7 -9.5621 1.00000
8 -8.6343 1.00000
9 -8.2511 1.00000
10 -7.7772 1.00000
11 -7.7768 1.00000
12 -7.7755 1.00000
13 -7.7712 1.00000
14 -7.7689 1.00000
15 -7.7660 1.00000
16 -7.6459 1.00000
17 -7.5610 1.00000
18 -7.1393 1.00000
19 -7.0893 1.00000
20 -7.0681 1.00000
21 -6.8437 1.00000
22 -6.8428 1.00000
23 -6.8407 1.00000
24 -6.7012 1.00000
25 -6.6999 1.00000
26 -6.6994 1.00000
27 -6.6927 1.00000
28 -6.6884 1.00000
29 -6.6812 1.00000
30 -6.6788 1.00000
31 -6.6774 1.00000
32 -6.6766 1.00000
33 -6.2404 1.00000
34 -6.2385 1.00000
35 -6.2368 1.00000
36 -5.9472 1.00000
37 -5.9452 1.00000
38 -5.9411 1.00000
39 -5.9386 1.00000
40 -5.9353 1.00000
41 -5.9323 1.00000
42 -5.9294 1.00000
43 -5.9278 1.00000
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45 -5.9256 1.00000
46 -5.9225 1.00000
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48 -5.9204 1.00000
49 -5.9157 1.00000
50 -5.9148 1.00000
51 -5.8394 1.00000
52 -5.8325 1.00000
53 -5.8295 1.00000
54 -5.7742 1.00000
55 -5.7706 1.00000
56 -5.7688 1.00000
57 -5.7673 1.00000
58 -5.7661 1.00000
59 -5.7624 1.00000
60 -5.5956 1.00000
61 -5.5893 1.00000
62 -5.5758 1.00000
63 -5.5741 1.00000
64 -5.5720 1.00000
65 -5.5673 1.00000
66 -5.4545 1.00000
67 -5.4528 1.00000
68 -5.4470 1.00000
69 -5.4449 1.00000
70 -5.4445 1.00000
71 -5.4410 1.00000
72 -5.3248 1.00000
73 -5.1094 1.00000
74 -5.1018 1.00000
75 -5.0995 1.00000
76 -5.0979 1.00000
77 -5.0960 1.00000
78 -5.0929 1.00000
79 -5.0215 1.00000
80 -5.0054 1.00000
81 -4.9961 1.00000
82 -4.9593 1.00000
83 -4.9485 1.00000
84 -4.9424 1.00000
85 -4.9345 1.00000
86 -4.9332 1.00000
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88 -4.9206 1.00000
89 -4.9008 1.00000
90 -4.8982 1.00000
91 -4.8956 1.00000
92 -4.8925 1.00000
93 -4.8917 1.00000
94 -4.8892 1.00000
95 -4.7379 1.00000
96 -4.5168 1.00000
97 -4.5009 1.00000
98 -4.4878 1.00000
99 -4.4839 1.00000
100 -4.4806 1.00000
101 -4.4741 1.00000
102 -4.4423 1.00000
103 -4.4355 1.00000
104 -4.4334 1.00000
105 -4.4290 1.00000
106 -4.4282 1.00000
107 -4.4255 1.00000
108 -4.4237 1.00000
109 -4.4210 1.00000
110 -4.4201 1.00000
111 -4.4175 1.00000
112 -4.4113 1.00000
113 -4.3973 1.00000
114 -4.3061 1.00000
115 -4.2974 1.00000
116 -4.2916 1.00000
117 -4.2897 1.00000
118 -4.2884 1.00000
119 -4.2849 1.00000
120 -4.2100 1.00000
121 -4.0390 1.00000
122 -4.0112 1.00000
123 -4.0071 1.00000
124 -4.0013 1.00000
125 -3.9945 1.00000
126 -3.9882 1.00000
127 -3.9849 1.00000
128 -3.9838 1.00000
129 -3.9454 1.00000
130 -3.9175 1.00000
131 -3.9133 1.00000
132 -3.9118 1.00000
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134 -3.8557 1.00000
135 -3.8536 1.00000
136 -3.8474 1.00000
137 -3.8442 1.00000
138 -3.8328 1.00000
139 -3.8296 1.00000
140 -3.7490 1.00000
141 -3.7018 1.00000
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144 -3.6943 1.00000
145 -3.6831 1.00000
146 -3.6789 1.00000
147 -3.6774 1.00000
148 -3.6747 1.00000
149 -3.6049 1.00000
150 -3.5666 1.00000
151 -3.5653 1.00000
152 -3.4698 1.00000
153 -3.4676 1.00000
154 -3.4630 1.00000
155 -3.4619 1.00000
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158 -3.3738 1.00000
159 -3.3728 1.00000
160 -3.3659 1.00000
161 -3.2947 1.00000
162 -3.2123 1.00000
163 -3.2108 1.00000
164 -3.2094 1.00000
165 -3.2044 1.00000
166 -3.2017 1.00000
167 -3.1944 1.00000
168 -3.1085 1.00000
169 -3.1061 1.00000
170 -3.1026 1.00000
171 -3.1010 1.00000
172 -3.0943 1.00000
173 -3.0911 1.00000
174 -3.0829 1.00000
175 -3.0509 1.00000
176 -3.0459 1.00000
177 -3.0389 1.00000
178 -3.0273 1.00000
179 -3.0215 1.00000
180 -3.0164 1.00000
181 -3.0130 1.00000
182 -3.0122 1.00000
183 -3.0087 1.00000
184 -3.0066 1.00000
185 -3.0049 1.00000
186 -3.0015 1.00000
187 -3.0005 1.00000
188 -2.9975 1.00000
189 -2.9964 1.00000
190 -2.9912 1.00000
191 -2.9897 1.00000
192 -2.9820 1.00000
193 -2.9816 1.00000
194 -2.9777 1.00000
195 -2.9458 1.00000
196 -2.8788 1.00000
197 -2.8745 1.00000
198 -2.8697 1.00000
199 -2.8666 1.00000
200 -2.8644 1.00000
201 -2.8568 1.00000
202 -2.8280 1.00000
203 -2.8250 1.00000
204 -2.8137 1.00000
205 -2.8004 1.00000
206 -2.7988 1.00000
207 -2.7941 1.00000
208 -2.7425 1.00000
209 -2.7218 1.00000
210 -2.7161 1.00000
211 -2.7111 1.00000
212 -2.6997 1.00000
213 -2.6947 1.00000
214 -2.6864 1.00000
215 -2.6815 1.00000
216 -2.6734 1.00000
217 -2.4291 1.00000
218 -2.3431 1.00000
219 -2.3144 1.00000
220 -2.3095 1.00000
221 -2.3020 1.00000
222 -2.2976 1.00000
223 -2.2946 1.00000
224 -2.2916 1.00000
225 -2.2468 1.00000
226 -2.2410 1.00000
227 -2.2393 1.00000
228 -2.2357 1.00000
229 -2.2321 1.00000
230 -2.2268 1.00000
231 -2.1822 1.00000
232 -2.1788 1.00000
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-0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000
-0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000
-0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000
0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000
-0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000
0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.70343
E6 (eV) : -19.9359
E8 (eV) : -17.7676
% E8 : 47.12
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65229 1353.65229 1353.65229
Ewald 388684.53209387894.31503************ -542.18828 -175.60556 32.40840
Hartree399013.57120398396.67914************ -328.24026 -141.16665 67.11051
E(xc) -2991.11934 -2991.69661 -3010.32915 -0.87269 -0.16816 -0.11226
Local ************************805606.94262 848.73011 315.58714 -107.04391
n-local 305.84287 305.24988 241.24328 -0.76155 0.60608 -0.40179
augment 3335.97132 3335.63390 3452.53065 0.80185 -0.29022 0.10323
Kinetic 9852.48395 9844.41814 10197.96984 23.07324 -3.04809 7.23352
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.67608 -39.61537 -26.68533 0.02481 0.01936 -0.01681
-------------------------------------------------------------------------------------
Total -65.38570 -65.23485 8.10759 0.56725 -4.06610 -0.71910
in kB -33.87352 -33.79537 4.20019 0.29387 -2.10647 -0.37254
external pressure = -21.16 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000
0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550
length of vectors
11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.730E+00 0.284E+00 0.287E+04 0.717E+00 -.248E+00 -.287E+04 0.152E-01 -.386E-01 -.100E+01 0.788E-03 0.621E-03 -.381E-01
0.163E+00 -.134E+01 0.287E+04 -.153E+00 0.134E+01 -.287E+04 -.858E-02 0.357E-02 -.100E+01 0.767E-03 -.441E-03 -.391E-01
-.586E-01 -.582E+00 0.287E+04 0.735E-01 0.595E+00 -.287E+04 -.166E-01 -.165E-01 -.104E+01 -.496E-03 -.493E-04 -.378E-01
0.710E+00 -.220E+01 0.287E+04 -.707E+00 0.220E+01 -.287E+04 -.386E-02 0.321E-03 -.104E+01 -.265E-03 -.118E-02 -.393E-01
0.373E+00 0.186E+01 0.287E+04 -.385E+00 -.184E+01 -.287E+04 0.168E-01 -.209E-01 -.104E+01 0.128E-02 0.122E-02 -.393E-01
0.456E-01 0.633E+00 0.287E+04 -.437E-01 -.635E+00 -.286E+04 -.175E-02 0.513E-04 -.109E+01 -.126E-03 -.275E-03 -.399E-01
-.944E+00 0.235E+01 0.287E+04 0.940E+00 -.233E+01 -.287E+04 0.424E-02 -.326E-01 -.107E+01 -.324E-03 0.812E-03 -.381E-01
0.998E+00 0.902E-01 0.287E+04 -.992E+00 -.103E+00 -.287E+04 -.574E-02 0.145E-01 -.107E+01 0.861E-03 0.738E-03 -.406E-01
-.130E+00 -.206E+01 0.287E+04 0.121E+00 0.206E+01 -.287E+04 0.134E-01 -.162E-02 -.103E+01 -.781E-03 -.137E-02 -.393E-01
0.533E-01 -.515E+00 0.287E+04 -.763E-01 0.545E+00 -.287E+04 0.257E-01 -.320E-01 -.101E+01 0.407E-03 -.147E-04 -.388E-01
-.992E+00 -.121E+01 0.287E+04 0.975E+00 0.121E+01 -.287E+04 0.199E-01 0.553E-02 -.993E+00 0.295E-03 -.748E-03 -.392E-01
0.564E+00 -.982E+00 0.288E+04 -.570E+00 0.101E+01 -.288E+04 0.730E-02 -.351E-01 -.104E+01 -.701E-03 -.560E-03 -.386E-01
-.101E+01 0.876E+00 0.287E+04 0.101E+01 -.898E+00 -.287E+04 -.215E-02 0.233E-01 -.106E+01 -.753E-03 -.688E-03 -.392E-01
-.347E+00 0.173E+01 0.287E+04 0.356E+00 -.171E+01 -.287E+04 -.108E-01 -.153E-01 -.103E+01 -.998E-03 0.745E-03 -.386E-01
-.123E+00 0.812E+00 0.287E+04 0.128E+00 -.826E+00 -.287E+04 -.345E-02 0.126E-01 -.990E+00 0.796E-05 0.170E-03 -.400E-01
0.997E+00 0.126E+01 0.287E+04 -.100E+01 -.125E+01 -.287E+04 0.608E-02 -.102E-01 -.102E+01 0.430E-04 0.103E-02 -.397E-01
0.260E+00 -.216E+01 0.106E+04 -.266E+00 0.217E+01 -.106E+04 0.105E-01 -.157E-01 -.371E+00 -.590E-03 -.104E-02 -.778E-01
-.228E+01 0.400E+00 0.107E+04 0.229E+01 -.364E+00 -.107E+04 -.753E-02 -.368E-01 -.424E+00 -.172E-02 0.121E-02 -.739E-01
-.267E+01 -.319E+01 0.107E+04 0.268E+01 0.321E+01 -.107E+04 -.167E-01 -.199E-01 -.383E+00 -.747E-03 -.240E-02 -.747E-01
0.356E+01 0.901E+00 0.107E+04 -.355E+01 -.868E+00 -.107E+04 -.146E-02 -.340E-01 -.328E+00 -.310E-03 0.199E-02 -.781E-01
-.646E-02 0.110E+01 0.106E+04 0.122E-01 -.110E+01 -.106E+04 -.605E-02 0.968E-02 -.383E+00 0.856E-03 -.173E-02 -.789E-01
0.344E+01 0.444E+01 0.106E+04 -.334E+01 -.441E+01 -.106E+04 -.910E-01 -.196E-01 -.467E+00 0.101E-02 0.134E-02 -.796E-01
0.117E+00 -.224E+01 0.106E+04 -.886E-01 0.226E+01 -.106E+04 -.312E-01 -.174E-01 -.357E+00 -.413E-03 -.282E-02 -.770E-01
0.414E+00 0.248E+01 0.106E+04 -.344E+00 -.246E+01 -.106E+04 -.687E-01 -.113E-01 -.458E+00 -.181E-02 0.131E-02 -.766E-01
-.349E+01 0.252E+00 0.108E+04 0.348E+01 -.219E+00 -.108E+04 0.122E-01 -.301E-01 -.378E+00 0.379E-03 0.105E-02 -.723E-01
-.472E+00 -.578E+01 0.107E+04 0.465E+00 0.576E+01 -.107E+04 0.119E-01 0.223E-01 -.350E+00 0.611E-03 -.193E-02 -.742E-01
0.221E+01 0.824E+00 0.108E+04 -.222E+01 -.829E+00 -.108E+04 0.921E-02 0.116E-01 -.309E+00 0.164E-02 0.177E-02 -.765E-01
0.268E+01 -.474E+01 0.107E+04 -.270E+01 0.473E+01 -.107E+04 0.187E-01 0.164E-01 -.350E+00 0.708E-03 -.572E-03 -.772E-01
-.306E+01 0.394E+01 0.106E+04 0.302E+01 -.394E+01 -.106E+04 0.333E-01 0.870E-02 -.405E+00 -.105E-02 0.166E-02 -.731E-01
-.180E-01 0.613E+00 0.106E+04 -.123E-01 -.632E+00 -.106E+04 0.356E-01 0.198E-01 -.420E+00 0.526E-03 -.194E-03 -.773E-01
-.236E+00 0.589E+01 0.106E+04 0.196E+00 -.591E+01 -.106E+04 0.425E-01 0.152E-01 -.403E+00 0.186E-02 0.174E-02 -.762E-01
-.869E-01 -.277E+01 0.105E+04 0.823E-01 0.270E+01 -.105E+04 0.732E-02 0.767E-01 -.486E+00 -.956E-03 -.137E-02 -.754E-01
0.106E+02 0.176E+02 -.753E+03 -.105E+02 -.176E+02 0.753E+03 -.747E-01 -.138E-01 0.196E+00 0.528E-02 0.374E-02 -.546E-01
0.146E+02 -.555E+01 -.736E+03 -.147E+02 0.554E+01 0.735E+03 0.294E-01 0.174E-01 0.369E+00 0.276E-02 0.205E-02 -.560E-01
0.919E+01 0.924E+01 -.773E+03 -.919E+01 -.923E+01 0.773E+03 0.172E-01 0.313E-02 0.355E+00 -.301E-02 0.214E-02 -.554E-01
0.198E+01 -.435E+01 -.768E+03 -.200E+01 0.432E+01 0.768E+03 0.305E-01 0.298E-01 0.409E+00 -.410E-02 -.972E-03 -.550E-01
0.230E+01 0.141E+02 -.782E+03 -.229E+01 -.141E+02 0.781E+03 -.331E-02 0.284E-01 0.366E+00 0.397E-02 0.255E-02 -.545E-01
-.414E+01 -.554E+01 -.784E+03 0.415E+01 0.555E+01 0.784E+03 0.215E-02 0.624E-02 0.403E+00 -.256E-02 -.482E-02 -.556E-01
0.253E+01 0.616E+01 -.785E+03 -.254E+01 -.618E+01 0.785E+03 0.541E-02 0.290E-01 0.383E+00 -.696E-03 -.233E-02 -.557E-01
0.686E+01 -.592E+01 -.775E+03 -.684E+01 0.598E+01 0.775E+03 -.173E-01 -.676E-01 0.415E+00 0.204E-02 -.203E-03 -.555E-01
-.157E+02 -.843E+01 -.745E+03 0.158E+02 0.841E+01 0.744E+03 -.844E-02 0.223E-01 0.344E+00 -.347E-02 -.246E-02 -.513E-01
-.827E+01 0.147E+02 -.741E+03 0.834E+01 -.147E+02 0.741E+03 -.863E-01 0.337E-01 0.385E+00 0.334E-02 0.399E-02 -.511E-01
-.154E+01 -.919E+01 -.716E+03 0.156E+01 0.920E+01 0.716E+03 -.159E-01 -.155E-01 0.290E+00 0.474E-02 0.762E-03 -.525E-01
-.988E+01 0.572E+01 -.769E+03 0.991E+01 -.584E+01 0.769E+03 -.280E-01 0.124E+00 0.442E+00 -.566E-02 0.212E-02 -.517E-01
-.656E+01 -.153E+02 -.755E+03 0.655E+01 0.155E+02 0.754E+03 0.212E-01 -.134E+00 0.510E+00 -.196E-02 -.645E-02 -.533E-01
-.166E+01 -.112E+01 -.789E+03 0.166E+01 0.113E+01 0.789E+03 0.116E-01 -.413E-02 0.349E+00 -.407E-02 -.192E-02 -.532E-01
0.395E+01 -.182E+02 -.768E+03 -.396E+01 0.182E+02 0.768E+03 0.127E-01 0.178E-01 0.308E+00 0.248E-02 -.125E-02 -.534E-01
-.312E+01 0.665E+01 -.785E+03 0.313E+01 -.665E+01 0.785E+03 -.152E-01 0.640E-02 0.368E+00 0.779E-03 0.308E-02 -.522E-01
0.157E+02 0.581E+02 -.241E+04 -.161E+02 -.588E+02 0.241E+04 0.341E+00 0.726E+00 0.217E+01 0.925E-02 0.378E-02 0.316E-01
0.247E+02 0.595E+02 -.261E+04 -.247E+02 -.597E+02 0.261E+04 0.315E-01 0.251E+00 0.897E+00 0.599E-02 0.458E-02 0.263E-01
0.667E+02 0.541E+02 -.251E+04 -.672E+02 -.548E+02 0.251E+04 0.580E+00 0.766E+00 0.225E+01 0.483E-02 0.279E-02 0.240E-01
-.125E+02 0.666E+02 -.258E+04 0.126E+02 -.668E+02 0.258E+04 -.285E-01 0.118E+00 0.775E+00 0.346E-02 0.907E-02 0.281E-01
0.217E+02 -.804E+02 -.246E+04 -.214E+02 0.813E+02 0.246E+04 -.273E+00 -.793E+00 0.187E+01 0.764E-02 -.146E-02 0.228E-01
0.103E+02 -.232E+02 -.263E+04 -.103E+02 0.232E+02 0.263E+04 0.657E-01 -.489E-01 0.819E+00 0.272E-02 0.226E-02 0.206E-01
0.494E+02 -.296E+02 -.257E+04 -.497E+02 0.299E+02 0.257E+04 0.345E+00 -.229E+00 0.113E+01 0.611E-03 -.599E-03 0.189E-01
0.764E+01 0.742E+01 -.264E+04 -.766E+01 -.741E+01 0.264E+04 0.180E-01 -.383E-02 0.911E+00 0.164E-02 0.913E-03 0.212E-01
0.124E+02 0.193E+02 -.264E+04 -.125E+02 -.195E+02 0.264E+04 0.484E-01 0.121E+00 0.907E+00 -.318E-02 -.336E-03 0.212E-01
0.382E+00 0.117E+02 -.262E+04 -.441E+00 -.118E+02 0.262E+04 0.699E-01 0.228E-01 0.937E+00 -.813E-02 0.875E-03 0.214E-01
-.252E+02 0.201E+02 -.263E+04 0.252E+02 -.201E+02 0.263E+04 0.981E-02 0.679E-01 0.867E+00 -.631E-02 0.384E-02 0.224E-01
-.781E+02 0.229E+02 -.251E+04 0.785E+02 -.231E+02 0.251E+04 -.396E+00 0.167E+00 0.806E+00 -.623E-02 0.153E-02 0.285E-01
-.114E+02 -.200E+02 -.264E+04 0.114E+02 0.201E+02 0.264E+04 -.509E-01 -.641E-01 0.880E+00 -.331E-02 -.700E-02 0.204E-01
-.423E+02 -.847E+02 -.247E+04 0.427E+02 0.852E+02 0.247E+04 -.350E+00 -.330E+00 0.285E+00 -.862E-03 -.766E-02 0.239E-01
-.623E+01 -.479E+02 -.262E+04 0.627E+01 0.480E+02 0.262E+04 -.373E-01 -.115E+00 0.854E+00 -.106E-02 -.584E-02 0.201E-01
-.338E+02 -.298E+02 -.262E+04 0.338E+02 0.298E+02 0.261E+04 -.274E-01 -.387E-01 0.881E+00 -.768E-02 -.640E-02 0.216E-01
-.445E+02 0.732E+02 -.276E+03 0.475E+02 -.777E+02 0.276E+03 -.331E+01 0.624E+01 -.363E+00 -.203E-03 -.383E-03 0.158E-01
-.479E+02 -.717E+02 -.260E+03 0.537E+02 0.805E+02 0.252E+03 -.408E+01 -.671E+01 0.573E+01 -.326E-03 -.199E-02 0.106E-01
-.407E+02 0.296E+02 -.309E+03 0.488E+02 -.328E+02 0.311E+03 -.762E+01 0.325E+01 -.196E+01 0.424E-02 -.118E-02 0.119E-01
0.179E+02 -.956E+02 -.322E+03 -.179E+02 0.104E+03 0.324E+03 0.773E-01 -.834E+01 -.171E+01 0.239E-02 -.132E-02 0.838E-02
-.188E+02 -.654E+02 -.173E+04 -.137E+02 0.673E+02 0.176E+04 0.305E+02 -.486E+01 -.241E+02 0.187E-02 -.140E-01 0.860E-01
0.171E+03 0.348E+01 -.182E+04 -.206E+03 -.283E+02 0.181E+04 0.348E+02 0.245E+02 0.138E+02 0.172E-01 -.511E-02 0.554E-01
-.270E+03 0.173E+03 -.157E+04 0.308E+03 -.192E+03 0.155E+04 -.380E+02 0.184E+02 0.216E+02 -.459E-01 0.234E-01 0.664E-01
0.221E+03 -.124E+03 -.160E+04 -.262E+03 0.149E+03 0.159E+04 0.411E+02 -.254E+02 0.621E+01 0.523E-01 -.328E-01 0.427E-01
-.408E+02 0.630E+02 -.171E+04 0.421E+02 -.647E+02 0.172E+04 -.105E+01 0.150E+01 -.105E+02 -.190E-02 0.108E-02 0.176E-01
-----------------------------------------------------------------------------------------------
-.528E+02 -.915E+01 -.709E+01 -.568E-13 0.171E-12 0.682E-12 0.528E+02 0.918E+01 0.910E+01 0.290E-01 -.319E-01 -.202E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00274 6.36677 0.01928 0.003106 -0.002441 -0.005693
9.61913 8.76678 0.01448 0.002332 -0.003242 0.003602
8.23337 6.36722 0.01842 -0.002189 -0.003064 -0.021580
6.84515 8.76767 0.02365 -0.001016 -0.003012 -0.011591
12.38797 3.96488 0.02070 0.005843 -0.002032 -0.007994
11.00484 1.56268 0.02947 0.000048 -0.002520 -0.002054
9.61896 3.96467 0.02158 -0.000443 -0.003781 -0.015693
2.69042 1.56586 0.02250 0.000485 0.002051 0.007957
15.16018 8.76674 0.02771 0.003540 -0.002359 -0.005232
13.77220 6.36772 0.01572 0.003068 -0.001715 -0.004930
12.38795 8.76573 0.02105 0.003012 -0.003004 0.003529
5.45903 6.36706 0.01431 0.001428 -0.003950 -0.010097
8.23151 1.56193 0.02566 0.000727 0.000236 -0.002803
6.84744 3.96343 0.01840 -0.002629 -0.000397 -0.011839
5.46045 1.56357 0.02700 0.001674 -0.001260 -0.002436
4.07386 3.96376 0.01841 0.002340 0.001267 -0.011950
12.38888 7.16194 2.31753 0.003683 -0.002549 -0.004549
11.00603 4.75878 2.31570 0.000639 -0.000003 -0.019749
9.62033 7.16495 2.31287 -0.000383 -0.002845 -0.012969
13.77518 4.76108 2.30853 0.007921 0.001072 0.001879
11.00517 9.56127 2.32232 0.000544 0.001904 -0.002070
4.08144 2.36402 2.32517 0.002830 0.006753 -0.006889
8.23673 9.56763 2.31291 -0.002938 -0.003796 -0.002015
12.39627 2.35972 2.32242 0.000064 0.011358 0.002439
8.23410 4.76022 2.30841 -0.003033 0.004328 -0.020604
6.84481 7.16269 2.30849 0.005028 0.000133 -0.009672
5.46069 4.75937 2.30573 0.002492 0.008732 -0.005547
15.16037 7.16034 2.31320 0.002266 -0.000280 -0.005780
9.62031 2.35670 2.31932 -0.002233 0.006692 -0.005722
13.77388 9.56157 2.32513 0.005799 0.000225 -0.006513
6.84700 2.36043 2.32194 0.003616 0.003699 -0.011491
16.54837 9.55867 2.33023 0.001730 0.001040 -0.008877
5.46508 3.15683 4.58030 -0.000145 0.003008 -0.014039
4.07044 5.55516 4.55299 0.007370 0.006317 0.000368
2.68916 3.15515 4.57917 0.014690 0.007870 0.009784
12.38634 5.55249 4.56987 0.004000 0.004370 -0.013618
6.84615 0.75713 4.58703 0.004046 0.005809 -0.009816
11.00366 7.95909 4.58089 0.003500 0.008685 -0.016477
4.07545 0.76121 4.58371 0.001824 0.001117 -0.008809
13.77582 7.96424 4.57520 0.001121 -0.001973 -0.006271
9.62588 5.55569 4.56134 -0.003196 0.004179 -0.025531
8.24244 3.15203 4.56584 -0.021779 0.012693 -0.006901
6.85007 5.56005 4.54774 0.004324 -0.011070 -0.010098
11.01133 3.14541 4.57468 -0.001111 0.013066 -0.021345
8.23208 7.97772 4.55691 0.004790 -0.002926 -0.017130
1.30399 0.75893 4.58646 0.001944 0.002783 -0.015760
5.46098 7.95943 4.57983 0.001933 0.005032 -0.027796
9.62085 0.75489 4.58855 -0.004765 0.008494 -0.013793
6.84657 3.94672 6.83484 -0.027852 0.013782 -0.051341
5.45569 1.54457 6.88873 0.013387 0.018675 -0.007165
4.05192 3.95213 6.85418 0.036852 0.016853 0.000828
8.23352 1.54909 6.88394 0.003774 0.019476 -0.008093
5.46017 6.36331 6.83012 0.010589 0.020009 -0.053034
15.15677 8.75746 6.89019 0.005744 0.002453 -0.009974
13.75845 6.36385 6.84344 0.005744 0.005448 0.004735
12.38725 8.75726 6.88733 0.002261 0.011624 -0.010422
2.68263 1.54942 6.88885 0.009050 0.005760 -0.015517
12.38303 3.95294 6.87935 0.003264 0.008777 -0.017611
11.00258 1.55060 6.89276 -0.001585 0.008952 -0.025059
9.63644 3.95113 6.85372 0.021067 -0.007196 -0.106933
9.61989 8.76284 6.88164 -0.004170 -0.008264 -0.019260
8.25276 6.38340 6.81307 0.007503 0.107179 -0.229864
6.84906 8.76231 6.88356 0.001673 -0.010417 -0.020421
11.00604 6.35869 6.87953 -0.012774 -0.002866 -0.031260
8.21881 3.87646 9.35207 -0.321499 1.749537 -0.587242
8.11706 5.37854 8.76794 1.784427 2.097682 -2.190939
5.55362 4.83872 9.52497 0.534721 0.057011 0.149325
4.69584 6.13017 9.49625 0.017362 0.409998 0.149681
7.71676 4.76180 9.32532 -1.943682 -3.016968 1.056498
4.67671 5.18501 9.29566 -0.616175 -0.389354 -0.197152
8.71326 3.55000 10.97029 0.200680 -0.816465 0.002839
6.43100 4.82236 11.47659 0.000722 -0.154227 -0.659279
7.63869 4.08830 11.77465 0.201022 -0.222153 3.290828
-----------------------------------------------------------------------------------
total drift: -0.001355 0.001742 -0.003622
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -453.8563353949 eV
energy without entropy= -453.8545689922 energy(sigma->0) = -453.85574659
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.202 7.791
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 7.791
9 0.375 0.214 7.201 7.791
10 0.375 0.213 7.203 7.791
11 0.375 0.214 7.201 7.791
12 0.374 0.213 7.203 7.791
13 0.375 0.214 7.202 7.791
14 0.375 0.214 7.202 7.791
15 0.375 0.215 7.201 7.791
16 0.375 0.214 7.202 7.791
17 0.365 0.273 7.197 7.835
18 0.366 0.274 7.197 7.836
19 0.365 0.273 7.198 7.836
20 0.365 0.274 7.198 7.837
21 0.365 0.272 7.198 7.835
22 0.366 0.274 7.197 7.836
23 0.365 0.273 7.197 7.836
24 0.366 0.274 7.195 7.835
25 0.366 0.274 7.197 7.837
26 0.365 0.273 7.198 7.837
27 0.366 0.274 7.198 7.838
28 0.365 0.273 7.198 7.836
29 0.365 0.273 7.197 7.836
30 0.365 0.273 7.197 7.835
31 0.366 0.273 7.197 7.836
32 0.366 0.273 7.196 7.834
33 0.366 0.275 7.192 7.834
34 0.366 0.274 7.200 7.840
35 0.366 0.275 7.194 7.835
36 0.365 0.273 7.198 7.837
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 0.273 7.198 7.836
41 0.366 0.274 7.199 7.839
42 0.366 0.274 7.198 7.838
43 0.367 0.275 7.199 7.840
44 0.366 0.274 7.199 7.839
45 0.366 0.273 7.201 7.840
46 0.366 0.274 7.198 7.837
47 0.366 0.274 7.194 7.834
48 0.365 0.273 7.199 7.837
49 0.366 0.216 7.215 7.797
50 0.374 0.213 7.207 7.794
51 0.365 0.212 7.209 7.786
52 0.376 0.215 7.205 7.795
53 0.368 0.216 7.214 7.798
54 0.375 0.214 7.205 7.794
55 0.377 0.216 7.208 7.800
56 0.376 0.215 7.202 7.793
57 0.375 0.215 7.203 7.793
58 0.376 0.215 7.204 7.794
59 0.375 0.215 7.203 7.793
60 0.377 0.217 7.214 7.807
61 0.376 0.217 7.201 7.794
62 0.383 0.224 7.223 7.831
63 0.375 0.215 7.204 7.794
64 0.376 0.216 7.203 7.794
65 1.115 0.635 0.344 2.094
66 1.259 0.792 0.411 2.462
67 1.175 0.663 0.361 2.198
68 1.190 0.645 0.360 2.195
69 0.148 0.647 0.000 0.795
70 0.147 0.641 0.000 0.789
71 0.156 0.625 0.000 0.781
72 0.156 0.622 0.000 0.778
73 0.524 0.688 0.120 1.332
--------------------------------------------------
tot 29.56 21.58 462.47 513.60
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 -0.01 -0.01
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): 6759.906
User time (sec): 5288.600
System time (sec): 1471.305
Elapsed time (sec): 6763.298
Maximum memory used (kb): 212864.
Average memory used (kb): N/A
Minor page faults: 414650
Major page faults: 9
Voluntary context switches: 3454