./iterations/neb1_max2_image05_iter13_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 16:17:01
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 2 2.77 7 2.77 11 2.77 5 2.77 19 2.80 17 2.80
18 2.81
2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 8 2.77 3 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 19 2.79 26 2.80
25 2.80
4 0.161 0.913 0.001- 6 2.77 8 2.77 12 2.77 9 2.77 3 2.77 2 2.77 23 2.79 26 2.80
32 2.80
5 0.911 0.413 0.001- 7 2.77 6 2.77 1 2.77 8 2.77 16 2.77 10 2.77 20 2.79 18 2.80
24 2.81
6 0.911 0.163 0.001- 4 2.77 9 2.77 8 2.77 5 2.77 13 2.77 7 2.77 24 2.79 29 2.79
32 2.81
7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 3 2.77 6 2.77 13 2.77 25 2.79 18 2.79
29 2.81
8 0.161 0.163 0.001- 16 2.77 2 2.77 4 2.77 6 2.77 15 2.77 5 2.77 22 2.80 24 2.80
23 2.80
9 0.911 0.913 0.001- 13 2.77 6 2.77 12 2.77 4 2.77 10 2.77 11 2.77 28 2.80 30 2.80
32 2.80
10 0.910 0.663 0.001- 11 2.77 1 2.77 9 2.77 12 2.77 5 2.77 16 2.78 20 2.80 17 2.80
28 2.80
11 0.661 0.913 0.001- 2 2.77 15 2.77 10 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 0.001- 4 2.77 9 2.77 3 2.77 16 2.77 10 2.77 14 2.78 27 2.80 26 2.80
28 2.80
13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 31 2.80 29 2.80
30 2.80
14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 3 2.77 16 2.77 12 2.78 27 2.79 25 2.79
31 2.80
15 0.411 0.163 0.001- 11 2.77 2 2.77 13 2.77 8 2.77 14 2.77 16 2.77 22 2.79 31 2.80
21 2.80
16 0.161 0.413 0.001- 8 2.77 15 2.77 12 2.77 5 2.77 14 2.77 10 2.78 20 2.79 27 2.79
22 2.80
17 0.744 0.746 0.080- 36 2.77 19 2.77 40 2.77 21 2.77 30 2.77 38 2.77 20 2.77 28 2.77
18 2.77 1 2.80 10 2.80 11 2.80
18 0.745 0.495 0.080- 36 2.75 41 2.76 20 2.77 25 2.77 29 2.77 24 2.77 17 2.77 19 2.78
44 2.78 7 2.79 5 2.80 1 2.81
19 0.494 0.746 0.080- 45 2.76 21 2.77 17 2.77 38 2.77 23 2.77 41 2.77 25 2.78 26 2.78
18 2.78 3 2.79 1 2.80 2 2.80
20 0.994 0.496 0.079- 34 2.76 18 2.77 36 2.77 28 2.77 17 2.77 27 2.77 22 2.77 24 2.77
35 2.78 5 2.79 16 2.79 10 2.80
21 0.494 0.996 0.080- 39 2.77 19 2.77 23 2.77 30 2.77 17 2.77 31 2.77 38 2.77 37 2.77
22 2.77 11 2.80 15 2.80 2 2.81
22 0.245 0.246 0.080- 33 2.76 35 2.76 23 2.77 27 2.77 31 2.77 21 2.77 24 2.77 20 2.77
39 2.78 15 2.79 8 2.80 16 2.80
23 0.245 0.996 0.080- 45 2.76 24 2.77 22 2.77 21 2.77 39 2.77 19 2.77 32 2.77 26 2.78
46 2.78 4 2.79 2 2.80 8 2.80
24 0.995 0.245 0.080- 35 2.75 23 2.77 44 2.77 29 2.77 22 2.77 20 2.77 18 2.77 32 2.78
46 2.78 6 2.79 8 2.80 5 2.81
25 0.495 0.496 0.080- 43 2.76 41 2.76 18 2.77 31 2.77 26 2.77 42 2.77 27 2.77 19 2.78
29 2.78 7 2.79 14 2.79 3 2.80
26 0.244 0.746 0.080- 43 2.76 45 2.76 32 2.76 28 2.77 27 2.77 25 2.77 19 2.78 23 2.78
47 2.78 4 2.80 12 2.80 3 2.80
27 0.244 0.495 0.079- 34 2.76 43 2.76 22 2.77 28 2.77 31 2.77 26 2.77 20 2.77 25 2.77
33 2.78 14 2.79 16 2.79 12 2.80
28 0.995 0.746 0.080- 34 2.75 32 2.77 40 2.77 26 2.77 27 2.77 20 2.77 17 2.77 30 2.77
47 2.78 9 2.80 12 2.80 10 2.80
29 0.745 0.245 0.080- 42 2.76 44 2.76 30 2.77 24 2.77 18 2.77 31 2.77 32 2.77 25 2.78
48 2.78 6 2.79 13 2.80 7 2.81
30 0.744 0.996 0.080- 40 2.76 37 2.77 21 2.77 29 2.77 31 2.77 17 2.77 48 2.77 28 2.77
32 2.77 9 2.80 11 2.80 13 2.80
31 0.495 0.246 0.080- 33 2.76 42 2.76 30 2.77 21 2.77 22 2.77 27 2.77 25 2.77 29 2.77
37 2.78 13 2.80 15 2.80 14 2.80
32 0.995 0.995 0.081- 46 2.76 26 2.76 48 2.76 28 2.77 29 2.77 30 2.77 23 2.77 24 2.78
47 2.78 9 2.80 4 2.80 6 2.81
33 0.328 0.328 0.157- 31 2.76 22 2.76 39 2.77 37 2.77 43 2.77 34 2.78 51 2.78 27 2.78
49 2.78 42 2.78 35 2.78 50 2.82
34 0.078 0.578 0.157- 28 2.75 20 2.76 27 2.76 47 2.77 36 2.77 35 2.77 43 2.78 33 2.78
40 2.78 51 2.79 55 2.80 53 2.81
35 0.077 0.328 0.157- 24 2.75 51 2.76 44 2.76 22 2.76 46 2.77 39 2.77 36 2.77 34 2.77
20 2.78 33 2.78 58 2.81 57 2.82
36 0.828 0.578 0.157- 18 2.75 41 2.76 17 2.77 35 2.77 20 2.77 55 2.77 34 2.77 44 2.77
38 2.77 40 2.78 58 2.81 64 2.81
37 0.578 0.079 0.158- 30 2.77 40 2.77 33 2.77 42 2.77 21 2.77 48 2.77 38 2.77 39 2.77
31 2.78 50 2.80 52 2.80 56 2.80
38 0.578 0.828 0.158- 19 2.77 17 2.77 21 2.77 45 2.77 40 2.77 41 2.77 37 2.77 36 2.77
39 2.77 61 2.80 64 2.80 56 2.80
39 0.328 0.079 0.158- 45 2.76 33 2.77 21 2.77 35 2.77 23 2.77 46 2.77 38 2.77 37 2.77
22 2.78 50 2.80 57 2.80 61 2.81
40 0.828 0.829 0.158- 30 2.76 48 2.76 37 2.77 28 2.77 17 2.77 38 2.77 47 2.77 55 2.77
34 2.78 36 2.78 56 2.81 54 2.81
41 0.579 0.578 0.157- 18 2.76 36 2.76 25 2.76 42 2.77 19 2.77 38 2.77 62 2.77 44 2.78
43 2.78 45 2.79 64 2.81 60 2.82
42 0.579 0.328 0.157- 29 2.76 44 2.76 31 2.76 48 2.77 41 2.77 37 2.77 25 2.77 49 2.78
33 2.78 43 2.78 60 2.81 52 2.82
43 0.328 0.578 0.157- 25 2.76 26 2.76 27 2.76 47 2.76 33 2.77 34 2.78 41 2.78 42 2.78
45 2.78 62 2.79 49 2.80 53 2.80
44 0.829 0.327 0.158- 42 2.76 35 2.76 46 2.76 29 2.76 48 2.77 24 2.77 36 2.77 41 2.78
18 2.78 58 2.79 60 2.80 59 2.81
45 0.327 0.830 0.157- 46 2.76 23 2.76 26 2.76 39 2.76 19 2.76 38 2.77 47 2.77 62 2.78
43 2.78 41 2.79 61 2.81 63 2.82
46 0.078 0.078 0.158- 32 2.76 45 2.76 44 2.76 48 2.77 35 2.77 39 2.77 24 2.78 47 2.78
23 2.78 57 2.79 63 2.80 59 2.81
47 0.079 0.827 0.158- 43 2.76 34 2.77 45 2.77 40 2.77 48 2.78 32 2.78 46 2.78 53 2.78
28 2.78 26 2.78 63 2.80 54 2.80
48 0.828 0.078 0.158- 32 2.76 40 2.76 46 2.77 44 2.77 42 2.77 37 2.77 30 2.77 47 2.78
29 2.78 59 2.80 52 2.80 54 2.80
49 0.413 0.409 0.236- 66 2.72 52 2.76 50 2.77 60 2.77 42 2.78 33 2.78 53 2.78 62 2.80
43 2.80 51 2.80
50 0.412 0.160 0.237- 61 2.76 56 2.76 49 2.77 51 2.77 52 2.78 57 2.78 39 2.80 37 2.80
33 2.82
51 0.160 0.409 0.235- 57 2.75 35 2.76 58 2.76 50 2.77 33 2.78 53 2.79 55 2.79 34 2.79
49 2.80
52 0.662 0.161 0.237- 49 2.76 54 2.76 59 2.77 56 2.77 60 2.78 50 2.78 48 2.80 37 2.80
42 2.82
53 0.162 0.660 0.236- 47 2.78 49 2.78 54 2.78 55 2.79 51 2.79 63 2.79 62 2.79 43 2.80
34 2.81
54 0.911 0.911 0.237- 52 2.76 56 2.77 59 2.77 55 2.78 63 2.78 53 2.78 47 2.80 48 2.80
40 2.81
55 0.909 0.662 0.235- 64 2.75 56 2.76 36 2.77 58 2.77 40 2.77 54 2.78 53 2.79 51 2.79
34 2.80
56 0.661 0.911 0.237- 55 2.76 50 2.76 52 2.77 61 2.77 54 2.77 64 2.77 38 2.80 37 2.80
40 2.81
57 0.161 0.160 0.237- 51 2.75 63 2.76 61 2.77 59 2.77 58 2.78 50 2.78 46 2.79 39 2.80
35 2.82
58 0.911 0.411 0.237- 60 2.76 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.79 36 2.81
35 2.81
59 0.911 0.161 0.237- 57 2.77 52 2.77 60 2.77 58 2.77 63 2.77 54 2.77 48 2.80 46 2.81
44 2.81
60 0.662 0.411 0.237- 58 2.76 59 2.77 49 2.77 64 2.77 52 2.78 66 2.78 62 2.78 44 2.80
42 2.81 41 2.82
61 0.411 0.912 0.237- 62 2.76 50 2.76 57 2.77 56 2.77 63 2.77 64 2.77 38 2.80 39 2.81
45 2.81
62 0.412 0.663 0.235- 66 2.25 61 2.76 64 2.76 63 2.77 41 2.77 45 2.78 60 2.78 43 2.79
53 2.79 49 2.80
63 0.162 0.912 0.237- 57 2.76 59 2.77 61 2.77 62 2.77 54 2.78 53 2.79 47 2.80 46 2.80
45 2.82
64 0.661 0.661 0.237- 55 2.75 62 2.76 56 2.77 58 2.77 61 2.77 60 2.77 38 2.80 41 2.81
36 2.81
65 0.577 0.362 0.330- 71 1.02 66 1.99 73 2.10
66 0.458 0.551 0.303- 69 1.03 65 1.99 62 2.25 49 2.72 60 2.78
67 0.244 0.507 0.331- 70 0.99 68 1.56
68 0.103 0.648 0.331- 70 0.97 67 1.56
69 0.425 0.563 0.337- 66 1.03
70 0.152 0.557 0.316- 68 0.97 67 0.99
71 0.603 0.346 0.364- 65 1.02
72 0.336 0.466 0.390-
73 0.462 0.475 0.387- 65 2.10
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 : 3092.6659
direct lattice vectors reciprocal lattice vectors
11.086898820 0.000000000 0.000000000 0.090196548 -0.052074996 0.000000000
5.543449010 9.601536250 0.000000000 0.000000000 0.104150000 0.000000000
0.000000000 0.000000000 29.052412360 0.000000000 0.000000000 0.034420550
length of vectors
11.086898820 11.086898813 29.052412360 0.104150000 0.104150000 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660673560 0.663019000 0.000727550
0.410907300 0.913068290 0.000577980
0.410878650 0.663122020 0.000822820
0.160724950 0.913062810 0.001060720
0.910597820 0.412905330 0.000748260
0.911008300 0.162695800 0.001091930
0.660927460 0.412930650 0.000887790
0.160893850 0.162908870 0.000662260
0.910763530 0.913032230 0.001211160
0.910449530 0.663216440 0.000632750
0.660629050 0.913009260 0.000821550
0.160736010 0.663111640 0.000699010
0.660920610 0.162747950 0.000966120
0.411085050 0.412820880 0.000803390
0.410970740 0.162780050 0.000866230
0.160836230 0.412853990 0.000561380
0.744258120 0.745790740 0.079798120
0.744568600 0.495397250 0.079880290
0.494348020 0.746091820 0.079738460
0.994242850 0.495668490 0.079370590
0.494472320 0.995686060 0.079995290
0.244566750 0.245702000 0.079708450
0.244557790 0.996067730 0.079737130
0.994832810 0.245209430 0.079892810
0.494508940 0.495701770 0.079743870
0.244221840 0.745694530 0.079843700
0.244450810 0.495477540 0.079455640
0.994531430 0.745519440 0.079892000
0.744931630 0.245127490 0.079996890
0.744327120 0.995612280 0.080148610
0.494573080 0.245542140 0.079945910
0.994927010 0.994802090 0.080522740
0.328458170 0.327894520 0.157332560
0.077770940 0.577948810 0.156771790
0.077468000 0.327915330 0.157197330
0.827778320 0.577879570 0.157264730
0.578138220 0.078539250 0.157907830
0.577918170 0.828446860 0.157730790
0.327736640 0.078757640 0.157700800
0.827643220 0.829037650 0.157614570
0.578532250 0.578082340 0.157334230
0.579275930 0.327907390 0.157448900
0.327940620 0.578274180 0.157048260
0.828552920 0.327376720 0.157772580
0.327290390 0.829787820 0.157235630
0.077824950 0.078164690 0.157939170
0.078586540 0.827269980 0.158430430
0.828468180 0.077942870 0.158124510
0.413043990 0.409292470 0.235691380
0.411680410 0.160263830 0.236950020
0.160410060 0.409012640 0.235090670
0.661875340 0.160639710 0.237222400
0.161682490 0.659901550 0.236408010
0.910866900 0.911266880 0.237355540
0.909345790 0.661676920 0.235441860
0.661060480 0.911415630 0.237065880
0.161113820 0.160413370 0.236931250
0.910678040 0.410899160 0.236729590
0.911337460 0.160864710 0.237362090
0.662163090 0.410859570 0.237029230
0.411303190 0.911555010 0.236891720
0.412029620 0.662503030 0.235317700
0.161530040 0.911567320 0.237177560
0.661256280 0.661440940 0.236844410
0.576702700 0.361695190 0.329561990
0.458410350 0.551264570 0.303321310
0.244103930 0.507012260 0.331105340
0.103197890 0.648313830 0.330678300
0.424996900 0.562837310 0.337008530
0.151852700 0.557344320 0.315935710
0.602600660 0.346135210 0.363634000
0.336423580 0.466011020 0.390148470
0.461793210 0.474531310 0.387212970
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)
0.030065516 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716667 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716667 0.034716667 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 0.970587
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
11.086898820 0.000000000 0.000000000 0.090196548 -0.052074996 0.000000000
5.543449010 9.601536250 0.000000000 0.000000000 0.104150000 0.000000000
0.000000000 0.000000000 29.052412360 0.000000000 0.000000000 0.034420550
length of vectors
11.086898820 11.086898813 29.052412360 0.104150000 0.104150000 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)
0.66067356 0.66301900 0.00072755
0.41090730 0.91306829 0.00057798
0.41087865 0.66312202 0.00082282
0.16072495 0.91306281 0.00106072
0.91059782 0.41290533 0.00074826
0.91100830 0.16269580 0.00109193
0.66092746 0.41293065 0.00088779
0.16089385 0.16290887 0.00066226
0.91076353 0.91303223 0.00121116
0.91044953 0.66321644 0.00063275
0.66062905 0.91300926 0.00082155
0.16073601 0.66311164 0.00069901
0.66092061 0.16274795 0.00096612
0.41108505 0.41282088 0.00080339
0.41097074 0.16278005 0.00086623
0.16083623 0.41285399 0.00056138
0.74425812 0.74579074 0.07979812
0.74456860 0.49539725 0.07988029
0.49434802 0.74609182 0.07973846
0.99424285 0.49566849 0.07937059
0.49447232 0.99568606 0.07999529
0.24456675 0.24570200 0.07970845
0.24455779 0.99606773 0.07973713
0.99483281 0.24520943 0.07989281
0.49450894 0.49570177 0.07974387
0.24422184 0.74569453 0.07984370
0.24445081 0.49547754 0.07945564
0.99453143 0.74551944 0.07989200
0.74493163 0.24512749 0.07999689
0.74432712 0.99561228 0.08014861
0.49457308 0.24554214 0.07994591
0.99492701 0.99480209 0.08052274
0.32845817 0.32789452 0.15733256
0.07777094 0.57794881 0.15677179
0.07746800 0.32791533 0.15719733
0.82777832 0.57787957 0.15726473
0.57813822 0.07853925 0.15790783
0.57791817 0.82844686 0.15773079
0.32773664 0.07875764 0.15770080
0.82764322 0.82903765 0.15761457
0.57853225 0.57808234 0.15733423
0.57927593 0.32790739 0.15744890
0.32794062 0.57827418 0.15704826
0.82855292 0.32737672 0.15777258
0.32729039 0.82978782 0.15723563
0.07782495 0.07816469 0.15793917
0.07858654 0.82726998 0.15843043
0.82846818 0.07794287 0.15812451
0.41304399 0.40929247 0.23569138
0.41168041 0.16026383 0.23695002
0.16041006 0.40901264 0.23509067
0.66187534 0.16063971 0.23722240
0.16168249 0.65990155 0.23640801
0.91086690 0.91126688 0.23735554
0.90934579 0.66167692 0.23544186
0.66106048 0.91141563 0.23706588
0.16111382 0.16041337 0.23693125
0.91067804 0.41089916 0.23672959
0.91133746 0.16086471 0.23736209
0.66216309 0.41085957 0.23702923
0.41130319 0.91155501 0.23689172
0.41202962 0.66250303 0.23531770
0.16153004 0.91156732 0.23717756
0.66125628 0.66144094 0.23684441
0.57670270 0.36169519 0.32956199
0.45841035 0.55126457 0.30332131
0.24410393 0.50701226 0.33110534
0.10319789 0.64831383 0.33067830
0.42499690 0.56283731 0.33700853
0.15185270 0.55734432 0.31593571
0.60260066 0.34613521 0.36363400
0.33642358 0.46601102 0.39014847
0.46179321 0.47453131 0.38721297
position of ions in cartesian coordinates (Angst):
11.00023293 6.36600096 0.02113708
9.61723517 8.76685829 0.01679171
8.23135313 6.36699011 0.02390491
6.84345839 8.76680567 0.03081647
12.38462554 3.96452549 0.02173876
11.00215272 1.56212962 0.03172320
9.61669588 3.96476860 0.02579244
2.68689085 1.56417542 0.01924025
15.15889072 8.76651205 0.03518712
13.77056834 6.36789669 0.01838291
12.38554771 8.76629151 0.02386801
5.45798944 6.36689045 0.02030793
8.22974489 1.56263034 0.02806812
6.84610985 3.96371464 0.02334042
5.45875392 1.56293855 0.02516607
4.07181005 3.96403255 0.01630944
12.38576741 7.16073683 2.31832789
11.00116613 4.75657465 2.32071512
9.61670844 7.16362766 2.31659462
13.77078288 4.75917897 2.30590711
11.00169948 9.56011580 2.32405615
4.07352332 2.35911666 2.31572276
8.23303815 9.56378042 2.31655598
12.38891668 2.35438723 2.32107886
8.23046807 4.75949851 2.31675179
6.84138243 7.15981306 2.31965210
5.45685588 4.75734556 2.30837802
15.15901834 7.15813193 2.32105533
9.61783335 2.35360048 2.32410264
13.77140538 9.55940740 2.32851047
6.84443203 2.35758176 2.32262154
16.54528975 9.55162833 2.33937985
5.45924905 3.14829112 4.57089041
4.06606830 5.54919645 4.55459869
2.67666179 3.14849093 4.56696165
12.38094041 5.54853164 4.56891979
6.84513828 0.75409746 4.58760339
10.99977320 7.95436256 4.58245995
4.07017193 0.75619434 4.58158867
13.77172458 7.96003505 4.57908348
9.61869850 5.55047854 4.57093893
8.24011152 3.14841469 4.57427037
6.84147790 5.55232050 4.56263081
11.00087855 3.14331944 4.58367405
8.22852191 7.96723783 4.56807436
1.29613932 0.75050110 4.58851389
5.45720997 7.94306270 4.60278618
9.61721521 0.74837129 4.59389847
6.84826886 3.92983649 6.84740316
5.45267342 1.53877897 6.88396969
4.04579082 3.92714969 6.82995109
8.22864297 1.54238800 6.89188299
5.45068800 6.33606865 6.86822299
15.15025064 8.74956198 6.89575102
13.74979703 6.35311493 6.84015400
12.38149673 8.75099021 6.88733570
2.67549596 1.54021479 6.88342438
12.37439383 3.94526318 6.87756567
10.99565153 1.54454834 6.89594132
9.61891426 3.94488306 6.88627093
9.61323557 8.75232847 6.88227593
8.24068247 6.36104686 6.83654686
6.84409417 8.75244667 6.89058028
10.99794559 6.35084916 6.88090146
8.39888333 3.47282948 9.57457083
8.13825620 5.29298675 8.81221578
5.51695218 4.86809659 9.61940887
4.73803922 6.22480874 9.60700233
7.83195756 5.40410283 9.79091078
4.77318534 5.35136169 9.17869453
8.59975543 3.32342977 10.56444492
6.31320252 4.47442170 11.33475423
7.75039472 4.55622957 11.24947088
--------------------------------------------------------------------------------------------------------
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 4611 (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 : 9000
total energy-change (2. order) : 0.4225804E+04 (-0.2538837E+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 236,
dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem
Tr[quadrupol] -14342.266335
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007303 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65962997
Ewald energy TEWEN = 353910.52033614
-Hartree energ DENC = -404399.66714720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.90021037
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00152134
eigenvalues EBANDS = 2473.58949413
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4225.80355909 eV
energy without entropy = 4225.80508043 energy(sigma->0) = 4225.80406620
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11008
total energy-change (2. order) :-0.4330078E+04 (-0.3927078E+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 236,
dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem
Tr[quadrupol] -14342.266335
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007303 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65962997
Ewald energy TEWEN = 353910.52033614
-Hartree energ DENC = -404399.66714720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.90021037
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00132816
eigenvalues EBANDS = -1856.49123066
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.27431620 eV
energy without entropy = -104.27564436 energy(sigma->0) = -104.27475892
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10264
total energy-change (2. order) :-0.3220559E+03 (-0.3016143E+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 236,
dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem
Tr[quadrupol] -14342.266335
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007303 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65962997
Ewald energy TEWEN = 353910.52033614
-Hartree energ DENC = -404399.66714720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.90021037
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00610048
eigenvalues EBANDS = -2178.55192190
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.33023513 eV
energy without entropy = -426.33633560 energy(sigma->0) = -426.33226862
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11008
total energy-change (2. order) :-0.8469790E+01 (-0.8365610E+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 236,
dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem
Tr[quadrupol] -14342.266335
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007303 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65962997
Ewald energy TEWEN = 353910.52033614
-Hartree energ DENC = -404399.66714720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.90021037
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00915420
eigenvalues EBANDS = -2187.02476526
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.80002476 eV
energy without entropy = -434.80917896 energy(sigma->0) = -434.80307616
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10960
total energy-change (2. order) :-0.2847130E+00 (-0.2838996E+00)
number of electron 674.0000010 magnetization 69.7813933
augmentation part 188.6819188 magnetization 54.6534698
DIPCOR: dipole corrections for dipol
direction 3 min pos 236,
dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem
Tr[quadrupol] -14342.266335
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007303 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99397E+01 rms(broyden)= 0.99392E+01
rms(prec ) = 0.10008E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65962997
Ewald energy TEWEN = 353910.52033614
-Hartree energ DENC = -404399.66714720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.90021037
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00920812
eigenvalues EBANDS = -2187.30953217
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.08473775 eV
energy without entropy = -435.09394587 energy(sigma->0) = -435.08780712
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9689
total energy-change (2. order) : 0.5753667E+02 (-0.1153703E+02)
number of electron 674.0000010 magnetization 66.5524503
augmentation part 198.5801441 magnetization 48.0366750
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.190303 electrons x Angstroem
Tr[quadrupol] -14332.908039
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001059 eV
added-field ion interaction 1.048365 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68151E+01 rms(broyden)= 0.68149E+01
rms(prec ) = 0.70424E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0536
1.0536
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.69963271
Ewald energy TEWEN = 353910.52033614
-Hartree energ DENC = -403664.63035013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.39222762
PAW double counting = 52056.82152072 -50348.03418151
entropy T*S EENTRO = 0.00085516
eigenvalues EBANDS = -2784.26873692
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.54806291 eV
energy without entropy = -377.54891807 energy(sigma->0) = -377.54834797
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10180
total energy-change (2. order) :-0.1629275E+03 (-0.1959471E+02)
number of electron 674.0000010 magnetization 63.9081294
augmentation part 192.9245112 magnetization 51.0062933
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -2.705008 electrons x Angstroem
Tr[quadrupol] -14353.112143
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.214065 eV
added-field ion interaction -47.184722 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97522E+01 rms(broyden)= 0.97520E+01
rms(prec ) = 0.11529E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8511
1.3815 0.3207
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1306.25354033
Ewald energy TEWEN = 353910.52033614
-Hartree energ DENC = -404438.22894225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.69799626
PAW double counting = 57052.16683593 -55388.07226474
entropy T*S EENTRO = 0.01557558
eigenvalues EBANDS = -2066.77929511
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -540.47558453 eV
energy without entropy = -540.49116012 energy(sigma->0) = -540.48077640
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10203
total energy-change (2. order) : 0.6236290E+02 (-0.9262991E+01)
number of electron 674.0000010 magnetization 62.5647956
augmentation part 199.2203390 magnetization 48.0336384
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 2.741407 electrons x Angstroem
Tr[quadrupol] -14349.431318
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.219865 eV
added-field ion interaction 80.537082 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78244E+01 rms(broyden)= 0.78232E+01
rms(prec ) = 0.98394E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7556
1.6020 0.4512 0.2135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1433.96954445
Ewald energy TEWEN = 353910.52033614
-Hartree energ DENC = -403979.19731768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.09816421
PAW double counting = 59979.46454411 -58348.36018087
entropy T*S EENTRO = -0.01339886
eigenvalues EBANDS = -2561.54501199
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.11268718 eV
energy without entropy = -478.09928832 energy(sigma->0) = -478.10822089
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10117
total energy-change (2. order) : 0.5844938E+02 (-0.4083592E+01)
number of electron 674.0000010 magnetization 60.4376335
augmentation part 200.9241188 magnetization 50.4433947
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -1.832771 electrons x Angstroem
Tr[quadrupol] -14338.711840
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.098271 eV
added-field ion interaction -59.311480 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56084E+01 rms(broyden)= 0.56070E+01
rms(prec ) = 0.78163E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7777
1.9297 0.7324 0.3177 0.1310
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1294.24257606
Ewald energy TEWEN = 353910.52033614
-Hartree energ DENC = -403803.64727990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.96369454
PAW double counting = 60947.58736605 -59326.74582737
entropy T*S EENTRO = 0.01782024
eigenvalues EBANDS = -2529.55262475
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -419.66330567 eV
energy without entropy = -419.68112591 energy(sigma->0) = -419.66924575
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10498
total energy-change (2. order) : 0.9113736E+01 (-0.4890943E+01)
number of electron 674.0000011 magnetization 58.0574017
augmentation part 200.1689370 magnetization 41.4574142
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 1.092231 electrons x Angstroem
Tr[quadrupol] -14354.194225
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.034901 eV
added-field ion interaction 45.122844 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50639E+01 rms(broyden)= 0.50636E+01
rms(prec ) = 0.62714E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7522
2.2085 0.8180 0.3611 0.2636 0.1100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1398.74027066
Ewald energy TEWEN = 353910.52033614
-Hartree energ DENC = -404091.55453218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.88913150
PAW double counting = 61717.45973835 -60101.48039207
entropy T*S EENTRO = 0.00352501
eigenvalues EBANDS = -2331.07828080
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.54957007 eV
energy without entropy = -410.55309508 energy(sigma->0) = -410.55074507
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9631
total energy-change (2. order) : 0.2745540E+02 (-0.8045090E+00)
number of electron 674.0000010 magnetization 57.1750067
augmentation part 200.5301195 magnetization 42.5698885
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.123652 electrons x Angstroem
Tr[quadrupol] -14352.605248
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000447 eV
added-field ion interaction 2.894793 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33967E+01 rms(broyden)= 0.33966E+01
rms(prec ) = 0.39688E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7005
1.9682 0.7791 0.7791 0.2811 0.2811 0.1142
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.54667318
Ewald energy TEWEN = 353910.52033614
-Hartree energ DENC = -404129.26362440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.96613495
PAW double counting = 62418.27011059 -60807.47648940
entropy T*S EENTRO = 0.00951302
eigenvalues EBANDS = -2221.61745324
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.09416585 eV
energy without entropy = -383.10367886 energy(sigma->0) = -383.09733685
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10255
total energy-change (2. order) : 0.6805158E+01 (-0.6323538E+00)
number of electron 674.0000010 magnetization 56.0068774
augmentation part 200.9796191 magnetization 40.4801281
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 0.282321 electrons x Angstroem
Tr[quadrupol] -14348.543601
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002332 eV
added-field ion interaction -0.129401 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26810E+01 rms(broyden)= 0.26809E+01
rms(prec ) = 0.33773E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6669
1.8700 0.8786 0.8786 0.3864 0.1131 0.2708 0.2708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.52059388
Ewald energy TEWEN = 353910.52033614
-Hartree energ DENC = -404034.57858588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.99512158
PAW double counting = 61914.46461626 -60296.49901151
entropy T*S EENTRO = -0.00182550
eigenvalues EBANDS = -2315.66088637
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.28900808 eV
energy without entropy = -376.28718258 energy(sigma->0) = -376.28839958
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10355
total energy-change (2. order) : 0.2332345E+01 (-0.4022926E+00)
number of electron 674.0000010 magnetization 54.7565728
augmentation part 200.9217464 magnetization 38.6179305
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.118420 electrons x Angstroem
Tr[quadrupol] -14346.302852
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000410 eV
added-field ion interaction 0.652367 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16655E+01 rms(broyden)= 0.16654E+01
rms(prec ) = 0.18731E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6472
1.9444 0.8979 0.8979 0.5852 0.2715 0.2715 0.1133 0.1962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.30428369
Ewald energy TEWEN = 353910.52033614
-Hartree energ DENC = -403994.02400683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.32424593
PAW double counting = 61774.76102472 -60153.77559278
entropy T*S EENTRO = -0.00504420
eigenvalues EBANDS = -2356.01254305
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.95666307 eV
energy without entropy = -373.95161887 energy(sigma->0) = -373.95498167
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10267
total energy-change (2. order) :-0.1638970E+01 (-0.1768786E+00)
number of electron 674.0000010 magnetization 53.6435810
augmentation part 200.8410342 magnetization 37.7379176
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.218983 electrons x Angstroem
Tr[quadrupol] -14346.050400
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001403 eV
added-field ion interaction -1.206363 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12697E+01 rms(broyden)= 0.12696E+01
rms(prec ) = 0.13745E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6063
1.9676 0.8951 0.8951 0.5094 0.3017 0.3017 0.1133 0.2364 0.2364
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.44456083
Ewald energy TEWEN = 353910.52033614
-Hartree energ DENC = -403993.74035722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.93717526
PAW double counting = 61884.56569595 -60264.03729806
entropy T*S EENTRO = -0.01722813
eigenvalues EBANDS = -2353.21915114
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.59563307 eV
energy without entropy = -375.57840494 energy(sigma->0) = -375.58989036
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10288
total energy-change (2. order) :-0.4225300E+01 (-0.9420371E-01)
number of electron 674.0000010 magnetization 51.2177173
augmentation part 200.7872249 magnetization 35.0680672
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.266410 electrons x Angstroem
Tr[quadrupol] -14346.540534
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002076 eV
added-field ion interaction -1.467632 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11267E+01 rms(broyden)= 0.11267E+01
rms(prec ) = 0.12403E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6618
2.0229 0.9640 0.9640 0.6606 0.6606 0.4808 0.2754 0.2754 0.1133 0.2010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.18261849
Ewald energy TEWEN = 353910.52033614
-Hartree energ DENC = -404007.48050388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.65316473
PAW double counting = 61935.61450092 -60315.47835296
entropy T*S EENTRO = -0.00775604
eigenvalues EBANDS = -2339.77557354
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.82093283 eV
energy without entropy = -379.81317679 energy(sigma->0) = -379.81834749
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11467
total energy-change (2. order) :-0.6157571E+01 (-0.2403759E+00)
number of electron 674.0000010 magnetization 48.2576774
augmentation part 200.6118960 magnetization 32.7870741
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 -0.125596 electrons x Angstroem
Tr[quadrupol] -14347.546234
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000461 eV
added-field ion interaction -0.317165 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11687E+01 rms(broyden)= 0.11687E+01
rms(prec ) = 0.12426E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7230
2.1745 1.3414 1.3414 0.8522 0.5679 0.5679 0.1133 0.2788 0.2788 0.2019
0.2347
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.33470023
Ewald energy TEWEN = 353910.52033614
-Hartree energ DENC = -404040.48947283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.73686171
PAW double counting = 62012.19896002 -60392.74506583
entropy T*S EENTRO = -0.00067228
eigenvalues EBANDS = -2309.48478396
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.97850349 eV
energy without entropy = -385.97783121 energy(sigma->0) = -385.97827940
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11155
total energy-change (2. order) :-0.4540318E+01 (-0.1732707E+00)
number of electron 674.0000010 magnetization 46.2574529
augmentation part 200.4441806 magnetization 31.1715522
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.043921 electrons x Angstroem
Tr[quadrupol] -14347.942238
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000056 eV
added-field ion interaction -0.635086 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10345E+01 rms(broyden)= 0.10345E+01
rms(prec ) = 0.11093E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7263
2.2322 1.4317 1.4317 0.9704 0.5267 0.5267 0.4969 0.1133 0.2756 0.2756
0.1987 0.2361
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.01718467
Ewald energy TEWEN = 353910.52033614
-Hartree energ DENC = -404062.76111458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.16108085
PAW double counting = 62054.33750963 -60435.07970224
entropy T*S EENTRO = -0.00735576
eigenvalues EBANDS = -2288.65739316
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.51882114 eV
energy without entropy = -390.51146538 energy(sigma->0) = -390.51636922
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10508
total energy-change (2. order) :-0.2079885E+01 (-0.7771476E-01)
number of electron 674.0000010 magnetization 44.1503752
augmentation part 200.3527606 magnetization 29.5018777
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.081452 electrons x Angstroem
Tr[quadrupol] -14347.561308
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000194 eV
added-field ion interaction -1.177786 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89793E+00 rms(broyden)= 0.89791E+00
rms(prec ) = 0.97004E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7193
2.1524 1.6087 1.1974 1.1974 0.6309 0.6309 0.5480 0.1133 0.2755 0.2755
0.3038 0.2179 0.1987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.47434738
Ewald energy TEWEN = 353910.52033614
-Hartree energ DENC = -404059.47358708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.29056367
PAW double counting = 61963.41807526 -60342.84128879
entropy T*S EENTRO = -0.00231027
eigenvalues EBANDS = -2293.93547617
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.59870654 eV
energy without entropy = -392.59639627 energy(sigma->0) = -392.59793645
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11055
total energy-change (2. order) :-0.3124102E+01 (-0.8160995E-01)
number of electron 674.0000010 magnetization 42.8122429
augmentation part 200.2650582 magnetization 28.7899300
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.090232 electrons x Angstroem
Tr[quadrupol] -14347.124234
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000238 eV
added-field ion interaction -1.304739 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70888E+00 rms(broyden)= 0.70886E+00
rms(prec ) = 0.79605E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7079
2.0802 2.0802 1.0670 1.0670 0.6909 0.6909 0.4545 0.4545 0.1133 0.2781
0.2781 0.1992 0.2287 0.2287
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.34735016
Ewald energy TEWEN = 353910.52033614
-Hartree energ DENC = -404051.57584549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.35791599
PAW double counting = 61826.52560804 -60204.05549036
entropy T*S EENTRO = 0.00379147
eigenvalues EBANDS = -2304.79710827
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.72280902 eV
energy without entropy = -395.72660048 energy(sigma->0) = -395.72407284
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10585
total energy-change (2. order) :-0.2128497E+01 (-0.3162282E-01)
number of electron 674.0000010 magnetization 42.1973791
augmentation part 200.2335403 magnetization 28.6429785
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.045896 electrons x Angstroem
Tr[quadrupol] -14347.090977
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000062 eV
added-field ion interaction -0.252837 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61176E+00 rms(broyden)= 0.61175E+00
rms(prec ) = 0.65882E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6841
2.0912 2.0912 1.0479 1.0479 0.7376 0.7376 0.4378 0.4378 0.1133 0.2905
0.2905 0.2669 0.2669 0.2080 0.1972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.39942816
Ewald energy TEWEN = 353910.52033614
-Hartree energ DENC = -404048.95445717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.73490305
PAW double counting = 61772.03578770 -60148.80055521
entropy T*S EENTRO = -0.00644205
eigenvalues EBANDS = -2309.73094025
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.85130631 eV
energy without entropy = -397.84486426 energy(sigma->0) = -397.84915896
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10478
total energy-change (2. order) :-0.8378997E+00 (-0.7636593E-02)
number of electron 674.0000010 magnetization 39.4119875
augmentation part 200.2275997 magnetization 26.1133206
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.052207 electrons x Angstroem
Tr[quadrupol] -14347.017585
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000080 eV
added-field ion interaction -1.689498 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58902E+00 rms(broyden)= 0.58902E+00
rms(prec ) = 0.63057E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7437
2.2359 2.2359 1.1094 1.1094 0.9437 0.9437 0.5543 0.5543 0.5564 0.1133
0.3370 0.2768 0.2768 0.2408 0.1993 0.2115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.96274967
Ewald energy TEWEN = 353910.52033614
-Hartree energ DENC = -404048.19830032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.03942037
PAW double counting = 61766.82458110 -60143.50007984
entropy T*S EENTRO = -0.01129875
eigenvalues EBANDS = -2309.27724774
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.68920605 eV
energy without entropy = -398.67790731 energy(sigma->0) = -398.68543980
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12475
total energy-change (2. order) :-0.2437209E+01 (-0.6446829E-01)
number of electron 674.0000010 magnetization 34.7936129
augmentation part 200.2223166 magnetization 22.7611729
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.023505 electrons x Angstroem
Tr[quadrupol] -14347.169982
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000016 eV
added-field ion interaction -1.111291 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57460E+00 rms(broyden)= 0.57459E+00
rms(prec ) = 0.60386E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7897
3.0106 2.1850 1.3536 1.3536 0.8613 0.8613 0.6655 0.5881 0.5881 0.3832
0.1133 0.2774 0.2774 0.2618 0.2365 0.1987 0.2091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.54102041
Ewald energy TEWEN = 353910.52033614
-Hartree energ DENC = -404046.79161992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.27137788
PAW double counting = 61751.26561363 -60127.77491275
entropy T*S EENTRO = -0.02201647
eigenvalues EBANDS = -2312.08684770
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.12641547 eV
energy without entropy = -401.10439900 energy(sigma->0) = -401.11907665
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13592
total energy-change (2. order) :-0.3394347E+01 (-0.1335097E+00)
number of electron 674.0000010 magnetization 29.5043378
augmentation part 200.1849657 magnetization 19.2743118
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.001749 electrons x Angstroem
Tr[quadrupol] -14347.307503
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.087916 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53447E+00 rms(broyden)= 0.53446E+00
rms(prec ) = 0.56802E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8593
4.3278 2.1977 1.4808 1.4808 0.8399 0.8399 0.7429 0.6036 0.6036 0.4750
0.1133 0.2771 0.2771 0.3155 0.2574 0.2263 0.1995 0.2087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.74024258
Ewald energy TEWEN = 353910.52033614
-Hartree energ DENC = -404042.06797243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.77901946
PAW double counting = 61691.04154650 -60067.00402191
entropy T*S EENTRO = -0.01453933
eigenvalues EBANDS = -2319.46600658
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.52076226 eV
energy without entropy = -404.50622294 energy(sigma->0) = -404.51591582
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13790
total energy-change (2. order) :-0.3670079E+01 (-0.1365701E+00)
number of electron 674.0000010 magnetization 24.6092178
augmentation part 200.0576304 magnetization 16.2600657
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.003906 electrons x Angstroem
Tr[quadrupol] -14347.380851
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.184684 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52425E+00 rms(broyden)= 0.52424E+00
rms(prec ) = 0.57027E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9385
6.1084 2.1681 1.5571 1.5571 0.8655 0.8655 0.7161 0.6092 0.6092 0.4702
0.4702 0.1133 0.2772 0.2772 0.3169 0.2422 0.2119 0.1995 0.1964
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.83701044
Ewald energy TEWEN = 353910.52033614
-Hartree energ DENC = -404034.01968492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.85159606
PAW double counting = 61604.25632501 -59979.51907903
entropy T*S EENTRO = -0.01803984
eigenvalues EBANDS = -2329.04993848
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.19084132 eV
energy without entropy = -408.17280148 energy(sigma->0) = -408.18482804
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13236
total energy-change (2. order) :-0.2447896E+01 (-0.9199063E-01)
number of electron 674.0000010 magnetization 22.8870783
augmentation part 199.9956999 magnetization 16.6401788
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.001953 electrons x Angstroem
Tr[quadrupol] -14347.489749
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.074846 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51659E+00 rms(broyden)= 0.51658E+00
rms(prec ) = 0.54475E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9188
6.4387 2.1620 1.5797 1.5797 0.8770 0.8770 0.6663 0.6122 0.6122 0.4879
0.4879 0.3281 0.2774 0.2774 0.1133 0.2430 0.2148 0.2009 0.1977 0.1430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.72717330
Ewald energy TEWEN = 353910.52033614
-Hartree energ DENC = -404023.19497024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.66794209
PAW double counting = 61547.59082399 -59922.74609736
entropy T*S EENTRO = -0.02897156
eigenvalues EBANDS = -2340.12560714
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.63873746 eV
energy without entropy = -410.60976590 energy(sigma->0) = -410.62908027
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10963
total energy-change (2. order) :-0.9844950E+00 (-0.1135068E-01)
number of electron 674.0000010 magnetization 24.5506035
augmentation part 199.9822503 magnetization 19.2457572
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.010657 electrons x Angstroem
Tr[quadrupol] -14347.489575
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction -0.376690 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52099E+00 rms(broyden)= 0.52098E+00
rms(prec ) = 0.54699E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9175
6.4338 2.1584 1.5162 1.5162 0.7494 0.8541 0.8541 0.7826 0.6111 0.6111
0.5496 0.5496 0.1133 0.3288 0.2772 0.2772 0.2546 0.2358 0.2092 0.1991
0.1857
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.27563342
Ewald energy TEWEN = 353910.52033614
-Hartree energ DENC = -404017.38901476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.66834207
PAW double counting = 61537.22705527 -59912.56903577
entropy T*S EENTRO = -0.02861987
eigenvalues EBANDS = -2345.27856230
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.62323247 eV
energy without entropy = -411.59461260 energy(sigma->0) = -411.61369252
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10595
total energy-change (2. order) : 0.4083976E+00 (-0.7379642E-02)
number of electron 674.0000010 magnetization 27.6424404
augmentation part 200.0022896 magnetization 21.2025236
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.022221 electrons x Angstroem
Tr[quadrupol] -14347.508056
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000014 eV
added-field ion interaction 0.785413 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47647E+00 rms(broyden)= 0.47646E+00
rms(prec ) = 0.49102E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9499
6.3182 2.0712 2.1393 1.4812 1.4812 0.8570 0.8570 0.8101 0.6185 0.6185
0.6123 0.6123 0.1133 0.3604 0.2772 0.2772 0.3105 0.2523 0.2365 0.2092
0.1992 0.1855
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.43772571
Ewald energy TEWEN = 353910.52033614
-Hartree energ DENC = -404023.35093639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.19031602
PAW double counting = 61540.13193697 -59915.11740055
entropy T*S EENTRO = -0.02795638
eigenvalues EBANDS = -2340.94948971
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.21483487 eV
energy without entropy = -411.18687850 energy(sigma->0) = -411.20551608
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11519
total energy-change (2. order) : 0.6178659E+00 (-0.1324917E-01)
number of electron 674.0000010 magnetization 29.6258656
augmentation part 199.9969224 magnetization 21.5353572
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.039880 electrons x Angstroem
Tr[quadrupol] -14347.520588
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000047 eV
added-field ion interaction 1.528558 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48087E+00 rms(broyden)= 0.48086E+00
rms(prec ) = 0.49818E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9691
6.2624 3.1602 2.1501 1.4729 1.4729 0.8737 0.8737 0.7662 0.6289 0.6289
0.6373 0.6373 0.1133 0.3904 0.2771 0.2771 0.3259 0.2703 0.2489 0.1992
0.2085 0.2295 0.1853
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.18083833
Ewald energy TEWEN = 353910.52033614
-Hartree energ DENC = -404031.51163667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.05808672
PAW double counting = 61570.46835616 -59945.39186295
entropy T*S EENTRO = -0.01260401
eigenvalues EBANDS = -2333.85911605
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.59696902 eV
energy without entropy = -410.58436501 energy(sigma->0) = -410.59276768
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10389
total energy-change (2. order) : 0.1623991E+00 (-0.4083431E-02)
number of electron 674.0000010 magnetization 30.7013777
augmentation part 199.9908411 magnetization 21.8717252
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.044379 electrons x Angstroem
Tr[quadrupol] -14347.522062
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000058 eV
added-field ion interaction 1.833413 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50000E+00 rms(broyden)= 0.49999E+00
rms(prec ) = 0.51547E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9476
6.2097 3.5605 2.1555 1.4707 1.4707 0.8784 0.8784 0.7516 0.6340 0.6340
0.6368 0.6368 0.3925 0.1133 0.2772 0.2772 0.3301 0.2803 0.2502 0.2305
0.2086 0.1992 0.1853 0.0810
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.48568278
Ewald energy TEWEN = 353910.52033614
-Hartree energ DENC = -404034.80238763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.38652742
PAW double counting = 61588.21539463 -59963.16229802
entropy T*S EENTRO = -0.00716537
eigenvalues EBANDS = -2331.02129317
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.43456990 eV
energy without entropy = -410.42740454 energy(sigma->0) = -410.43218145
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10128
total energy-change (2. order) : 0.1706686E+00 (-0.1189885E-02)
number of electron 674.0000010 magnetization 22.2609878
augmentation part 199.9865733 magnetization 13.1226016
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.049260 electrons x Angstroem
Tr[quadrupol] -14347.535977
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000071 eV
added-field ion interaction 2.035070 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52288E+00 rms(broyden)= 0.52288E+00
rms(prec ) = 0.53587E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9988
7.8603 2.1273 1.7466 1.7466 1.4850 1.4850 0.9412 0.9412 0.8058 0.8058
0.6151 0.6151 0.6672 0.5221 0.1133 0.3615 0.2772 0.2772 0.3074 0.2521
0.2354 0.2090 0.1992 0.1846 0.1895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.68732617
Ewald energy TEWEN = 353910.52033614
-Hartree energ DENC = -404036.73552154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.63897306
PAW double counting = 61596.98989362 -59971.93324815
entropy T*S EENTRO = -0.00751267
eigenvalues EBANDS = -2329.37478122
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.26390128 eV
energy without entropy = -410.25638861 energy(sigma->0) = -410.26139705
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15511
total energy-change (2. order) :-0.1536489E+01 (-0.6398116E-01)
number of electron 674.0000010 magnetization 11.1872389
augmentation part 199.9809982 magnetization 5.6374418
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.033218 electrons x Angstroem
Tr[quadrupol] -14347.274601
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000032 eV
added-field ion interaction 1.174114 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56048E+00 rms(broyden)= 0.56046E+00
rms(prec ) = 0.57649E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1809
12.1259 2.1433 2.1433 2.1415 1.4841 1.4841 1.0583 1.0583 0.8626 0.8626
0.6117 0.6117 0.5868 0.5868 0.1133 0.3846 0.2772 0.2772 0.3245 0.2983
0.2518 0.2356 0.2090 0.1992 0.1885 0.1843
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.82640874
Ewald energy TEWEN = 353910.52033614
-Hartree energ DENC = -404007.95421034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.77931120
PAW double counting = 61533.57439885 -59908.99689497
entropy T*S EENTRO = -0.03019592
eigenvalues EBANDS = -2356.47017698
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.80038997 eV
energy without entropy = -411.77019405 energy(sigma->0) = -411.79032466
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16235
total energy-change (2. order) :-0.4979477E+00 (-0.7562263E-01)
number of electron 674.0000010 magnetization 5.3440271
augmentation part 200.0318888 magnetization 3.7693254
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.037137 electrons x Angstroem
Tr[quadrupol] -14346.766326
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000040 eV
added-field ion interaction 1.312633 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46224E+00 rms(broyden)= 0.46221E+00
rms(prec ) = 0.46772E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2806
15.5063 2.2115 2.2115 2.1334 1.4810 1.4810 1.0839 1.0839 0.8111 0.8111
0.6173 0.6173 0.5810 0.5810 0.4898 0.1133 0.3507 0.2772 0.2772 0.3136
0.2768 0.2521 0.2347 0.2090 0.1992 0.1878 0.1841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.96491949
Ewald energy TEWEN = 353910.52033614
-Hartree energ DENC = -403962.25057534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.87716320
PAW double counting = 61452.08287675 -59828.29612270
entropy T*S EENTRO = 0.01428378
eigenvalues EBANDS = -2401.16185231
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.29833768 eV
energy without entropy = -412.31262146 energy(sigma->0) = -412.30309894
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14159
total energy-change (2. order) :-0.1445218E+01 (-0.1555535E-01)
number of electron 674.0000010 magnetization 5.0976218
augmentation part 200.0702961 magnetization 4.2811403
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.032007 electrons x Angstroem
Tr[quadrupol] -14346.366799
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000030 eV
added-field ion interaction 0.940316 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29172E+00 rms(broyden)= 0.29171E+00
rms(prec ) = 0.29941E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2413
15.4999 2.1924 2.1924 2.1168 1.5086 1.5086 1.0896 1.0896 0.7676 0.7676
0.6233 0.6233 0.5698 0.5698 0.5008 0.1133 0.2772 0.2772 0.3191 0.3191
0.2850 0.2850 0.2402 0.2402 0.2092 0.1992 0.1881 0.1842
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.59261350
Ewald energy TEWEN = 353910.52033614
-Hartree energ DENC = -403940.33335558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.26236262
PAW double counting = 61422.71304549 -59799.23763091
entropy T*S EENTRO = 0.00658749
eigenvalues EBANDS = -2422.21814755
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.74355550 eV
energy without entropy = -413.75014299 energy(sigma->0) = -413.74575133
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10524
total energy-change (2. order) :-0.1675895E+00 (-0.1061475E-02)
number of electron 674.0000010 magnetization 6.1386323
augmentation part 200.0784160 magnetization 5.4047329
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.028641 electrons x Angstroem
Tr[quadrupol] -14346.218815
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000024 eV
added-field ion interaction 0.755951 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24906E+00 rms(broyden)= 0.24906E+00
rms(prec ) = 0.25487E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2381
15.4704 2.2974 2.2974 2.0448 1.5335 1.5335 1.1370 1.1370 0.7659 0.7659
0.6783 0.6783 0.6090 0.6090 0.6269 0.5758 0.1133 0.3771 0.2772 0.2772
0.3218 0.2981 0.2516 0.2357 0.1992 0.2090 0.2126 0.1876 0.1841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.40825375
Ewald energy TEWEN = 353910.52033614
-Hartree energ DENC = -403935.92135588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.04707935
PAW double counting = 61437.08151329 -59813.78515465
entropy T*S EENTRO = 0.00477326
eigenvalues EBANDS = -2426.21722356
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.91114499 eV
energy without entropy = -413.91591825 energy(sigma->0) = -413.91273607
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10841
total energy-change (2. order) :-0.1757969E+00 (-0.1955386E-02)
number of electron 674.0000010 magnetization 5.0182431
augmentation part 200.0933887 magnetization 4.1717477
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.030415 electrons x Angstroem
Tr[quadrupol] -14346.036524
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000027 eV
added-field ion interaction 0.621295 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24837E+00 rms(broyden)= 0.24837E+00
rms(prec ) = 0.25824E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3333
18.3633 2.3633 2.3633 1.8166 1.8166 1.6203 1.2497 1.2497 0.9119 0.9119
0.7230 0.7230 0.6139 0.6139 0.6032 0.6032 0.4098 0.1133 0.3527 0.2772
0.2772 0.3113 0.2735 0.2517 0.2354 0.2090 0.1992 0.1880 0.1842 0.1714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.27359533
Ewald energy TEWEN = 353910.52033614
-Hartree energ DENC = -403930.60867038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.79342137
PAW double counting = 61480.98769362 -59858.13611233
entropy T*S EENTRO = 0.00851485
eigenvalues EBANDS = -2430.87635381
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.08694190 eV
energy without entropy = -414.09545675 energy(sigma->0) = -414.08978019
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11983
total energy-change (2. order) :-0.4532137E+00 (-0.3446051E-02)
number of electron 674.0000010 magnetization 2.5612493
augmentation part 200.1547959 magnetization 1.9262686
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.055003 electrons x Angstroem
Tr[quadrupol] -14345.698388
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000089 eV
added-field ion interaction 2.928733 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17679E+00 rms(broyden)= 0.17679E+00
rms(prec ) = 0.18860E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3793
20.3698 2.2123 2.2123 2.0126 2.0126 1.4729 1.3255 1.3255 0.9494 0.9494
0.7623 0.7623 0.6166 0.6166 0.6127 0.6127 0.5369 0.1133 0.2772 0.2772
0.3632 0.3505 0.3090 0.2679 0.2507 0.2354 0.2090 0.1992 0.1879 0.1842
0.1698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.58097146
Ewald energy TEWEN = 353910.52033614
-Hartree energ DENC = -403907.99482627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.04671927
PAW double counting = 61541.68906588 -59919.89876420
entropy T*S EENTRO = 0.00495801
eigenvalues EBANDS = -2454.43924925
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.54015564 eV
energy without entropy = -414.54511365 energy(sigma->0) = -414.54180831
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11676
total energy-change (2. order) :-0.5237748E+00 (-0.3081448E-02)
number of electron 674.0000010 magnetization 1.2707283
augmentation part 200.1913965 magnetization 1.0652547
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.046324 electrons x Angstroem
Tr[quadrupol] -14345.114093
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000063 eV
added-field ion interaction 1.222691 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10932E+00 rms(broyden)= 0.10932E+00
rms(prec ) = 0.11537E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3979
21.3548 2.2419 2.2419 2.0625 2.0625 1.4379 1.4379 1.4051 1.0223 1.0223
0.8185 0.8185 0.6129 0.6129 0.6517 0.5879 0.5879 0.1133 0.4057 0.3706
0.2772 0.2772 0.3128 0.2990 0.2593 0.2517 0.2353 0.2090 0.1992 0.1879
0.1842 0.1696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.87495490
Ewald energy TEWEN = 353910.52033614
-Hartree energ DENC = -403889.08592205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.39548768
PAW double counting = 61533.55437767 -59912.05316658
entropy T*S EENTRO = -0.00084265
eigenvalues EBANDS = -2471.21978881
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.06393039 eV
energy without entropy = -415.06308774 energy(sigma->0) = -415.06364950
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11466
total energy-change (2. order) :-0.5355801E+00 (-0.2485508E-02)
number of electron 674.0000010 magnetization 1.4220128
augmentation part 200.2232132 magnetization 1.4557388
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.080720 electrons x Angstroem
Tr[quadrupol] -14344.654780
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000191 eV
added-field ion interaction 4.057290 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10232E+00 rms(broyden)= 0.10232E+00
rms(prec ) = 0.11446E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3785
21.4896 2.3336 2.3336 1.9917 1.9917 1.4865 1.4865 1.3555 1.0556 1.0556
0.8290 0.8290 0.6887 0.6128 0.6128 0.5900 0.5900 0.4545 0.4094 0.1133
0.3514 0.2772 0.2772 0.3137 0.2776 0.2545 0.2355 0.2456 0.2090 0.1992
0.1879 0.1842 0.1694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.70942622
Ewald energy TEWEN = 353910.52033614
-Hartree energ DENC = -403868.26388356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.75286237
PAW double counting = 61536.20513489 -59914.97579906
entropy T*S EENTRO = -0.00115274
eigenvalues EBANDS = -2494.49706805
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.59951048 eV
energy without entropy = -415.59835774 energy(sigma->0) = -415.59912623
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10738
total energy-change (2. order) :-0.2029669E+00 (-0.9605875E-03)
number of electron 674.0000010 magnetization 1.7012258
augmentation part 200.2298234 magnetization 1.7020028
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.094871 electrons x Angstroem
Tr[quadrupol] -14344.447431
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000263 eV
added-field ion interaction 5.900767 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92737E-01 rms(broyden)= 0.92736E-01
rms(prec ) = 0.10751E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3650
21.7767 2.4665 2.4665 1.8040 1.8040 1.5600 1.5600 1.1004 1.1004 0.9948
0.8603 0.8603 0.8462 0.7250 0.7250 0.6143 0.6143 0.5581 0.4383 0.1133
0.3620 0.2772 0.2772 0.3150 0.2961 0.2630 0.2507 0.2354 0.2090 0.1992
0.1842 0.1879 0.1937 0.1695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.55283120
Ewald energy TEWEN = 353910.52033614
-Hartree energ DENC = -403860.21463322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.53907633
PAW double counting = 61542.05645308 -59920.88005239
entropy T*S EENTRO = -0.00136532
eigenvalues EBANDS = -2504.32575655
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.80247742 eV
energy without entropy = -415.80111210 energy(sigma->0) = -415.80202231
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11385
total energy-change (2. order) :-0.5346353E-01 (-0.1457282E-02)
number of electron 674.0000010 magnetization 1.1286340
augmentation part 200.2326832 magnetization 1.0649635
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.095371 electrons x Angstroem
Tr[quadrupol] -14344.033260
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000266 eV
added-field ion interaction 6.216447 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80206E-01 rms(broyden)= 0.80204E-01
rms(prec ) = 0.85856E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3725
22.4888 2.4787 2.4787 1.8354 1.8354 1.6222 1.4095 1.4095 1.4021 0.9120
0.9120 0.8431 0.8431 0.7479 0.6128 0.6128 0.6016 0.6016 0.5369 0.1133
0.3606 0.3606 0.2772 0.2772 0.3140 0.2877 0.2548 0.2508 0.2354 0.2090
0.1992 0.1879 0.1842 0.1690 0.1711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.86850756
Ewald energy TEWEN = 353910.52033614
-Hartree energ DENC = -403848.59623564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.49090421
PAW double counting = 61546.46935003 -59925.27915433
entropy T*S EENTRO = -0.00126654
eigenvalues EBANDS = -2516.27901571
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.85594095 eV
energy without entropy = -415.85467441 energy(sigma->0) = -415.85551877
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11580
total energy-change (2. order) :-0.7948414E-01 (-0.1453922E-02)
number of electron 674.0000010 magnetization 0.4168024
augmentation part 200.2373840 magnetization 0.4380856
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.096717 electrons x Angstroem
Tr[quadrupol] -14343.526136
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000274 eV
added-field ion interaction 6.304176 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60346E-01 rms(broyden)= 0.60345E-01
rms(prec ) = 0.62359E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3891
22.9847 2.5843 2.5843 2.4363 1.9081 1.9081 1.3915 1.3915 0.9657 0.9657
0.9380 0.9380 0.8465 0.8465 0.6113 0.6113 0.6943 0.5911 0.5911 0.4210
0.1133 0.3709 0.2772 0.2772 0.3180 0.3081 0.2748 0.2537 0.2497 0.2355
0.2090 0.1992 0.1879 0.1842 0.1701 0.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.95622932
Ewald energy TEWEN = 353910.52033614
-Hartree energ DENC = -403833.44694378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.40873269
PAW double counting = 61532.80606937 -59911.46162980
entropy T*S EENTRO = -0.00066005
eigenvalues EBANDS = -2531.66819229
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.93542509 eV
energy without entropy = -415.93476504 energy(sigma->0) = -415.93520507
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11613
total energy-change (2. order) :-0.1529119E+00 (-0.1278463E-02)
number of electron 674.0000010 magnetization 0.7167982
augmentation part 200.2392327 magnetization 0.8427099
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.100292 electrons x Angstroem
Tr[quadrupol] -14343.050442
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000294 eV
added-field ion interaction 6.237959 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62113E-01 rms(broyden)= 0.62112E-01
rms(prec ) = 0.64706E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4019
22.9179 3.6091 2.4819 2.4819 1.9131 1.9131 1.4614 1.4614 1.1319 1.0405
1.0405 0.8704 0.8704 0.7619 0.7619 0.6133 0.6133 0.6160 0.6160 0.5180
0.1133 0.3887 0.3752 0.2772 0.2772 0.3157 0.3057 0.2718 0.2515 0.2355
0.2462 0.2090 0.1992 0.1879 0.1842 0.1700 0.1681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.88999143
Ewald energy TEWEN = 353910.52033614
-Hartree energ DENC = -403818.98878856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.24513924
PAW double counting = 61516.54198561 -59895.00017464
entropy T*S EENTRO = 0.00014059
eigenvalues EBANDS = -2546.24760013
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.08833701 eV
energy without entropy = -416.08847760 energy(sigma->0) = -416.08838388
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12219
total energy-change (2. order) :-0.1107988E+00 (-0.2029442E-02)
number of electron 674.0000010 magnetization 0.9433863
augmentation part 200.2298498 magnetization 0.9511270
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.096043 electrons x Angstroem
Tr[quadrupol] -14342.419481
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000270 eV
added-field ion interaction 5.400578 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50033E-01 rms(broyden)= 0.50032E-01
rms(prec ) = 0.55578E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4180
22.9231 5.1267 2.1065 2.1065 1.8420 1.8420 1.8266 1.4887 1.4887 1.0365
1.0365 0.8926 0.8926 0.8463 0.8463 0.6129 0.6129 0.6467 0.5884 0.5884
0.4279 0.1133 0.3740 0.2772 0.2772 0.3352 0.3112 0.2966 0.2694 0.2355
0.2510 0.2466 0.2090 0.1992 0.1879 0.1842 0.1700 0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.05263557
Ewald energy TEWEN = 353910.52033614
-Hartree energ DENC = -403802.71875735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.13709780
PAW double counting = 61519.95090483 -59898.26707904
entropy T*S EENTRO = 0.00014615
eigenvalues EBANDS = -2561.82505324
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.19913583 eV
energy without entropy = -416.19928198 energy(sigma->0) = -416.19918455
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11673
total energy-change (2. order) :-0.8647525E-01 (-0.1015642E-02)
number of electron 674.0000010 magnetization 0.6410197
augmentation part 200.2243350 magnetization 0.5487556
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.088186 electrons x Angstroem
Tr[quadrupol] -14341.978178
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000228 eV
added-field ion interaction 4.432555 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53420E-01 rms(broyden)= 0.53419E-01
rms(prec ) = 0.62980E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4146
23.1293 5.4548 2.2989 2.2989 1.8189 1.8189 1.9508 1.4329 1.4329 0.9897
0.9897 0.9044 0.9044 0.9018 0.9018 0.6124 0.6124 0.6870 0.5899 0.5899
0.4282 0.1133 0.3767 0.2772 0.2772 0.3216 0.3216 0.3168 0.3022 0.2653
0.2517 0.2356 0.2449 0.2090 0.1992 0.1879 0.1842 0.1700 0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.08465457
Ewald energy TEWEN = 353910.52033614
-Hartree energ DENC = -403791.14615798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.02761145
PAW double counting = 61530.10873860 -59908.42501298
entropy T*S EENTRO = -0.00019628
eigenvalues EBANDS = -2572.40621791
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.28561108 eV
energy without entropy = -416.28541480 energy(sigma->0) = -416.28554565
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10578
total energy-change (2. order) :-0.5312905E-01 (-0.1953254E-03)
number of electron 674.0000010 magnetization 0.3168065
augmentation part 200.2267228 magnetization 0.2573882
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.083476 electrons x Angstroem
Tr[quadrupol] -14341.871229
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000204 eV
added-field ion interaction 3.946742 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37491E-01 rms(broyden)= 0.37491E-01
rms(prec ) = 0.43914E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4347
23.3031 6.1454 2.4986 2.4986 1.8275 1.8275 1.7680 1.4117 1.4117 1.2009
1.2009 0.9246 0.9246 0.8548 0.8548 0.7943 0.6131 0.6131 0.6057 0.6057
0.5237 0.5237 0.1133 0.3925 0.3734 0.2772 0.2772 0.3189 0.3055 0.2810
0.2655 0.2512 0.2355 0.2455 0.2090 0.1992 0.1879 0.1842 0.1700 0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.59886484
Ewald energy TEWEN = 353910.52033614
-Hartree energ DENC = -403787.75627725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.94515837
PAW double counting = 61530.23767694 -59908.57353200
entropy T*S EENTRO = -0.00049207
eigenvalues EBANDS = -2575.26110840
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.33874013 eV
energy without entropy = -416.33824806 energy(sigma->0) = -416.33857610
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11122
total energy-change (2. order) :-0.6425081E-01 (-0.3033956E-03)
number of electron 674.0000010 magnetization 0.1744732
augmentation part 200.2287411 magnetization 0.1529539
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.074734 electrons x Angstroem
Tr[quadrupol] -14341.793100
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000163 eV
added-field ion interaction 3.310448 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25060E-01 rms(broyden)= 0.25059E-01
rms(prec ) = 0.27340E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4788
23.2333 8.2273 2.4059 2.4059 2.0148 2.0148 1.8270 1.8270 1.4096 1.4096
1.1047 0.9413 0.9413 0.8551 0.8551 0.7994 0.6129 0.6129 0.6442 0.6121
0.6121 0.4993 0.1133 0.3901 0.3839 0.2772 0.2772 0.3364 0.3082 0.3027
0.2721 0.2355 0.2520 0.2520 0.2444 0.2090 0.1992 0.1879 0.1842 0.1700
0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.96261206
Ewald energy TEWEN = 353910.52033614
-Hartree energ DENC = -403785.75813778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.86928787
PAW double counting = 61527.41206658 -59905.72077626
entropy T*S EENTRO = -0.00061010
eigenvalues EBANDS = -2576.63840275
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.40299094 eV
energy without entropy = -416.40238084 energy(sigma->0) = -416.40278757
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11794
total energy-change (2. order) :-0.9357157E-01 (-0.4385828E-03)
number of electron 674.0000010 magnetization 0.1105970
augmentation part 200.2274649 magnetization 0.0934221
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.057526 electrons x Angstroem
Tr[quadrupol] -14341.678320
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000097 eV
added-field ion interaction 2.376539 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13280E-01 rms(broyden)= 0.13279E-01
rms(prec ) = 0.14435E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4924
23.1454 9.4888 2.4031 2.4031 2.3426 1.8214 1.8214 1.6798 1.4068 1.4068
1.3486 0.9538 0.9538 0.8650 0.8650 0.7732 0.7732 0.6127 0.6127 0.5990
0.5990 0.5794 0.4847 0.4072 0.1133 0.3680 0.2772 0.2772 0.3275 0.3078
0.2959 0.2691 0.2355 0.2518 0.2482 0.2433 0.2090 0.1992 0.1879 0.1842
0.1700 0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.02876937
Ewald energy TEWEN = 353910.52033614
-Hartree energ DENC = -403783.72756291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.78207889
PAW double counting = 61528.94813303 -59907.23110276
entropy T*S EENTRO = -0.00050072
eigenvalues EBANDS = -2577.76734684
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.49656250 eV
energy without entropy = -416.49606178 energy(sigma->0) = -416.49639560
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10715
total energy-change (2. order) :-0.4131774E-01 (-0.7771208E-04)
number of electron 674.0000010 magnetization -0.0692040
augmentation part 200.2260185 magnetization -0.0778263
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.050120 electrons x Angstroem
Tr[quadrupol] -14341.654179
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000073 eV
added-field ion interaction 1.921042 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10497E-01 rms(broyden)= 0.10497E-01
rms(prec ) = 0.12145E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5042
23.3229 10.2730 2.4656 2.4656 2.4930 1.8245 1.8245 1.4126 1.4126 1.5064
1.5064 0.9373 0.9373 0.8795 0.8795 0.8925 0.8925 0.6129 0.6129 0.6021
0.6021 0.5876 0.5876 0.4447 0.1133 0.3764 0.3706 0.2772 0.2772 0.3229
0.3074 0.2957 0.2696 0.2355 0.2513 0.2482 0.2433 0.2090 0.1992 0.1879
0.1842 0.1700 0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.57329568
Ewald energy TEWEN = 353910.52033614
-Hartree energ DENC = -403783.58086800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.74675977
PAW double counting = 61530.28178976 -59908.57781690
entropy T*S EENTRO = -0.00048121
eigenvalues EBANDS = -2577.45152877
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.53788024 eV
energy without entropy = -416.53739903 energy(sigma->0) = -416.53771983
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10820
total energy-change (2. order) :-0.4296265E-01 (-0.5924192E-04)
number of electron 674.0000010 magnetization -0.1483918
augmentation part 200.2269952 magnetization -0.1244574
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.043263 electrons x Angstroem
Tr[quadrupol] -14341.665524
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000055 eV
added-field ion interaction 1.658216 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11642E-01 rms(broyden)= 0.11642E-01
rms(prec ) = 0.12101E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5077
23.4537 10.7654 2.5171 2.5171 2.5482 1.8294 1.8294 1.6120 1.6120 1.4133
1.4133 0.9425 0.9425 0.8652 0.8652 0.9195 0.9195 0.8213 0.6128 0.6128
0.6055 0.6055 0.6174 0.4577 0.1133 0.3775 0.3775 0.2772 0.2772 0.3339
0.3158 0.3091 0.2914 0.2691 0.2514 0.2355 0.2479 0.2433 0.2090 0.1992
0.1879 0.1842 0.1700 0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.31048811
Ewald energy TEWEN = 353910.52033614
-Hartree energ DENC = -403783.90129039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70289956
PAW double counting = 61529.23009467 -59907.54820939
entropy T*S EENTRO = -0.00044022
eigenvalues EBANDS = -2576.84535467
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.58084289 eV
energy without entropy = -416.58040266 energy(sigma->0) = -416.58069614
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10857
total energy-change (2. order) :-0.3308851E-01 (-0.3213243E-04)
number of electron 674.0000010 magnetization 0.0061796
augmentation part 200.2281089 magnetization 0.0454460
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.034482 electrons x Angstroem
Tr[quadrupol] -14341.685635
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000035 eV
added-field ion interaction 1.321660 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10908E-01 rms(broyden)= 0.10907E-01
rms(prec ) = 0.11146E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5295
23.3452 11.1811 2.7653 1.8279 1.8279 2.0258 1.5779 1.5779 1.1674 1.1674
1.1964 0.9413 0.9413 0.7712 0.6802 0.6802 0.6225 0.5151 0.5151 0.4974
0.4974 0.4070 0.3648 0.3375 0.1679 0.1692 0.1938 0.1938 0.1852 0.1875
0.2091 0.3085 0.3085 0.2890 0.2737 0.2737 0.2434 0.2459 0.2495 0.2518
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.97395257
Ewald energy TEWEN = 353910.52033614
-Hartree energ DENC = -403784.71324481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.66914357
PAW double counting = 61528.69600559 -59907.04281624
entropy T*S EENTRO = -0.00049912
eigenvalues EBANDS = -2575.66744239
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.61393139 eV
energy without entropy = -416.61343227 energy(sigma->0) = -416.61376502
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10866
total energy-change (2. order) :-0.1057549E-01 (-0.2357284E-04)
number of electron 674.0000010 magnetization 0.0327645
augmentation part 200.2262578 magnetization 0.0414479
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.029563 electrons x Angstroem
Tr[quadrupol] -14341.691745
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000026 eV
added-field ion interaction 1.044918 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59620E-02 rms(broyden)= 0.59617E-02
rms(prec ) = 0.75736E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5307
23.2938 11.6537 2.6673 2.3725 1.8283 1.8283 1.4951 1.4951 1.3454 1.3454
1.1850 1.1850 0.8980 0.8980 0.6766 0.6766 0.5942 0.5942 0.5121 0.5121
0.5000 0.4124 0.3716 0.3611 0.3337 0.1680 0.1693 0.1954 0.1954 0.1848
0.1878 0.2091 0.3077 0.2925 0.2806 0.2694 0.2694 0.2438 0.2465 0.2527
0.2509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.69721949
Ewald energy TEWEN = 353910.52033614
-Hartree energ DENC = -403785.60566915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.66770101
PAW double counting = 61530.07121582 -59908.42673902
entropy T*S EENTRO = -0.00056506
eigenvalues EBANDS = -2574.49863942
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.62450689 eV
energy without entropy = -416.62394182 energy(sigma->0) = -416.62431853
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9306
total energy-change (2. order) :-0.1024595E-01 (-0.1074454E-04)
number of electron 674.0000010 magnetization 0.0261035
augmentation part 200.2250831 magnetization 0.0268353
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.024133 electrons x Angstroem
Tr[quadrupol] -14341.712761
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000017 eV
added-field ion interaction 0.780999 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44790E-02 rms(broyden)= 0.44788E-02
rms(prec ) = 0.56213E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5279
23.3142 11.8431 2.6931 2.6931 1.8284 1.8284 1.9092 1.3460 1.3460 1.2050
1.2050 1.3335 0.9036 0.9036 0.6950 0.6950 0.5967 0.5967 0.5113 0.5113
0.5270 0.5270 0.4086 0.3672 0.3472 0.1680 0.1694 0.1959 0.1959 0.1847
0.1879 0.2091 0.3251 0.3022 0.3022 0.2686 0.2686 0.2659 0.2435 0.2534
0.2469 0.2509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.43330901
Ewald energy TEWEN = 353910.52033614
-Hartree energ DENC = -403786.71406196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.66305330
PAW double counting = 61529.19649703 -59907.55046718
entropy T*S EENTRO = -0.00061453
eigenvalues EBANDS = -2573.13343795
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.63475283 eV
energy without entropy = -416.63413830 energy(sigma->0) = -416.63454799
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8286
total energy-change (2. order) :-0.3214438E-02 (-0.4181221E-05)
number of electron 674.0000010 magnetization 0.0004854
augmentation part 200.2247609 magnetization 0.0010642
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.021686 electrons x Angstroem
Tr[quadrupol] -14341.727079
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000014 eV
added-field ion interaction 0.701794 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30344E-02 rms(broyden)= 0.30341E-02
rms(prec ) = 0.34026E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5218
23.3452 11.9420 2.9232 2.9232 1.8333 1.8333 2.0534 1.3985 1.3985 1.2042
1.2042 0.9245 0.9245 0.9759 0.9759 0.6746 0.6746 0.5130 0.5130 0.5840
0.5840 0.5561 0.4142 0.3754 0.3607 0.3321 0.1680 0.1694 0.1949 0.1949
0.1846 0.1880 0.2089 0.3078 0.3078 0.2894 0.2672 0.2672 0.2595 0.2430
0.2525 0.2466 0.2480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.35410751
Ewald energy TEWEN = 353910.52033614
-Hartree energ DENC = -403787.33264532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.66272485
PAW double counting = 61528.28510243 -59906.63484555
entropy T*S EENTRO = -0.00061220
eigenvalues EBANDS = -2572.44276844
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.63796727 eV
energy without entropy = -416.63735507 energy(sigma->0) = -416.63776321
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7551
total energy-change (2. order) :-0.1869218E-02 (-0.2576999E-05)
number of electron 674.0000010 magnetization -0.0093833
augmentation part 200.2248940 magnetization -0.0047486
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.018827 electrons x Angstroem
Tr[quadrupol] -14341.737918
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000010 eV
added-field ion interaction 0.553107 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18332E-02 rms(broyden)= 0.18329E-02
rms(prec ) = 0.20051E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5195
23.3520 11.9976 3.5480 2.6873 2.0585 1.8216 1.8216 1.4605 1.4605 1.1803
1.1803 1.1964 1.1964 0.8920 0.8920 0.6989 0.6989 0.5972 0.5972 0.5098
0.5098 0.5321 0.5130 0.4064 0.3709 0.3587 0.3335 0.1680 0.1694 0.1953
0.1953 0.1846 0.1880 0.2090 0.3024 0.3024 0.2857 0.2687 0.2687 0.2590
0.2432 0.2521 0.2463 0.2476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.20542341
Ewald energy TEWEN = 353910.52033614
-Hartree energ DENC = -403787.90740631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.66318601
PAW double counting = 61527.23259667 -59905.57786339
entropy T*S EENTRO = -0.00060790
eigenvalues EBANDS = -2571.72613444
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.63983649 eV
energy without entropy = -416.63922859 energy(sigma->0) = -416.63963386
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6721
total energy-change (2. order) :-0.7681273E-03 (-0.1073094E-05)
number of electron 674.0000010 magnetization -0.0114608
augmentation part 200.2250147 magnetization -0.0057280
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.017035 electrons x Angstroem
Tr[quadrupol] -14341.741280
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000008 eV
added-field ion interaction 0.449628 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16462E-02 rms(broyden)= 0.16459E-02
rms(prec ) = 0.17901E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4445
18.9121 11.8465 2.8084 2.5310 2.0062 1.8427 1.8427 1.3275 1.3275 0.8523
0.8523 1.0404 0.8684 0.8684 0.6349 0.6349 0.5882 0.5882 0.5220 0.5220
0.4923 0.1187 0.4004 0.3755 0.3430 0.3300 0.1682 0.1701 0.2066 0.1876
0.1840 0.3091 0.2953 0.2337 0.2777 0.2719 0.2584 0.2429 0.2491 0.2475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.10194689
Ewald energy TEWEN = 353910.52033614
-Hartree energ DENC = -403788.22682953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.66388355
PAW double counting = 61526.88760434 -59905.23056564
entropy T*S EENTRO = -0.00059905
eigenvalues EBANDS = -2571.30701463
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.64060462 eV
energy without entropy = -416.64000557 energy(sigma->0) = -416.64040493
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6702
total energy-change (2. order) :-0.5838964E-03 (-0.7784290E-06)
number of electron 674.0000010 magnetization -0.0017784
augmentation part 200.2251126 magnetization 0.0032998
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.015717 electrons x Angstroem
Tr[quadrupol] -14341.733700
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000007 eV
added-field ion interaction 0.274156 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14278E-02 rms(broyden)= 0.14274E-02
rms(prec ) = 0.16483E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4467
19.0738 11.9558 3.2691 2.6092 2.0319 1.5772 1.5772 1.4732 1.4732 1.3357
0.8765 0.8765 0.8521 0.8521 0.7935 0.6685 0.5932 0.5932 0.5849 0.5176
0.5176 0.1019 0.3948 0.3823 0.3823 0.3446 0.1682 0.1700 0.1876 0.1840
0.2069 0.3168 0.3066 0.2950 0.2336 0.2741 0.2689 0.2587 0.2428 0.2488
0.2464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.92647560
Ewald energy TEWEN = 353910.52033614
-Hartree energ DENC = -403788.35977708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.66443109
PAW double counting = 61526.83296397 -59905.17373475
entropy T*S EENTRO = -0.00057951
eigenvalues EBANDS = -2571.00193728
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.64118851 eV
energy without entropy = -416.64060900 energy(sigma->0) = -416.64099534
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6614
total energy-change (2. order) :-0.4335623E-03 (-0.6218268E-06)
number of electron 674.0000010 magnetization -0.0022219
augmentation part 200.2249365 magnetization 0.0002542
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.014859 electrons x Angstroem
Tr[quadrupol] -14341.732533
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000006 eV
added-field ion interaction 0.170530 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79636E-03 rms(broyden)= 0.79568E-03
rms(prec ) = 0.85890E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4404
19.0776 11.9761 3.4941 2.5961 1.9379 1.9379 1.6014 1.6014 1.3884 1.3884
0.8588 0.8588 0.9069 0.9069 0.8187 0.6164 0.6164 0.6335 0.6335 0.5083
0.5083 0.1240 0.4252 0.3797 0.3797 0.3687 0.3450 0.1682 0.1698 0.1870
0.1841 0.2072 0.3135 0.3068 0.2945 0.2343 0.2748 0.2691 0.2597 0.2428
0.2497 0.2466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.82285052
Ewald energy TEWEN = 353910.52033614
-Hartree energ DENC = -403788.62843666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.66552022
PAW double counting = 61527.05692499 -59905.39862170
entropy T*S EENTRO = -0.00058031
eigenvalues EBANDS = -2570.63024858
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.64162208 eV
energy without entropy = -416.64104176 energy(sigma->0) = -416.64142864
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5500
total energy-change (2. order) :-0.3059039E-03 (-0.4002216E-06)
number of electron 674.0000010 magnetization 0.0001542
augmentation part 200.2248547 magnetization 0.0024080
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.012466 electrons x Angstroem
Tr[quadrupol] -14341.758803
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction 0.663753 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20131E-02 rms(broyden)= 0.20127E-02
rms(prec ) = 0.28613E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4389
19.3508 11.9959 3.6710 2.6020 2.0333 2.0333 1.5830 1.5830 1.4374 1.4374
0.8755 0.8755 0.9503 0.9503 0.8725 0.6098 0.6098 0.6504 0.6504 0.5937
0.0457 0.4978 0.4978 0.4118 0.3706 0.3706 0.3630 0.3438 0.1699 0.1681
0.1879 0.1839 0.2071 0.3147 0.3067 0.2953 0.2329 0.2748 0.2696 0.2604
0.2480 0.2428 0.2458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.31607565
Ewald energy TEWEN = 353910.52033614
-Hartree energ DENC = -403788.75651798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.66589575
PAW double counting = 61527.24111678 -59905.58368221
entropy T*S EENTRO = -0.00059031
eigenvalues EBANDS = -2570.99519510
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.64192798 eV
energy without entropy = -416.64133766 energy(sigma->0) = -416.64173121
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4607
total energy-change (2. order) :-0.1695381E-03 (-0.2140382E-06)
number of electron 674.0000010 magnetization 0.0007387
augmentation part 200.2247320 magnetization 0.0022556
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.011208 electrons x Angstroem
Tr[quadrupol] -14341.769874
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction 0.797429 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16125E-02 rms(broyden)= 0.16122E-02
rms(prec ) = 0.23627E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4399
19.7128 11.9992 3.8818 2.6006 2.1682 2.0569 1.6533 1.6533 1.4263 1.4263
1.0894 0.8655 0.8655 0.8989 0.8989 0.6801 0.6801 0.6082 0.6082 0.6191
0.0543 0.5552 0.4607 0.4293 0.4100 0.4100 0.3703 0.1699 0.1681 0.1839
0.1878 0.2073 0.3394 0.3330 0.3144 0.3071 0.2954 0.2302 0.2587 0.2691
0.2426 0.2480 0.2466 0.2729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.44975232
Ewald energy TEWEN = 353910.52033614
-Hartree energ DENC = -403788.85930725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.66621268
PAW double counting = 61527.31645638 -59905.65950519
entropy T*S EENTRO = -0.00059192
eigenvalues EBANDS = -2571.02608399
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.64209752 eV
energy without entropy = -416.64150559 energy(sigma->0) = -416.64190021
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3938
total energy-change (2. order) :-0.1358195E-03 (-0.1047955E-06)
number of electron 674.0000010 magnetization -0.0067552
augmentation part 200.2247217 magnetization -0.0055893
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.010889 electrons x Angstroem
Tr[quadrupol] -14341.775648
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction 0.872167 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70075E-03 rms(broyden)= 0.69995E-03
rms(prec ) = 0.94094E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3662
14.3130 11.7123 4.0769 2.5958 2.1541 1.9424 1.5602 1.5602 1.2536 0.8899
0.8899 0.9519 0.9519 0.7088 0.7088 0.0334 0.6482 0.6482 0.5755 0.5755
0.5190 0.4084 0.4084 0.4081 0.3807 0.1699 0.1681 0.1839 0.1876 0.3408
0.3192 0.3072 0.3001 0.2872 0.2347 0.2725 0.2671 0.2416 0.2470 0.2479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.52449107
Ewald energy TEWEN = 353910.52033614
-Hartree energ DENC = -403788.90258406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.66629740
PAW double counting = 61527.30163485 -59905.64473433
entropy T*S EENTRO = -0.00058839
eigenvalues EBANDS = -2571.05771933
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.64223334 eV
energy without entropy = -416.64164494 energy(sigma->0) = -416.64203720
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5099
total energy-change (2. order) :-0.1633013E-03 (-0.1491356E-06)
number of electron 674.0000010 magnetization -0.0086862
augmentation part 200.2248523 magnetization -0.0056218
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.011045 electrons x Angstroem
Tr[quadrupol] -14341.777384
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction 0.917678 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73427E-03 rms(broyden)= 0.73347E-03
rms(prec ) = 0.88700E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3632
14.4317 11.7623 4.2716 2.5735 2.1851 2.1851 1.6139 1.6139 1.2418 0.8891
0.8891 0.9716 0.9716 0.7198 0.7198 0.6523 0.6523 0.6109 0.5934 0.5934
0.0243 0.4175 0.4175 0.4061 0.3801 0.1699 0.1681 0.1839 0.1876 0.3576
0.3455 0.3132 0.3076 0.2950 0.2346 0.2724 0.2683 0.2631 0.2412 0.2478
0.2470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.57000170
Ewald energy TEWEN = 353910.52033614
-Hartree energ DENC = -403788.92992057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.66610351
PAW double counting = 61527.23021940 -59905.57388846
entropy T*S EENTRO = -0.00057965
eigenvalues EBANDS = -2571.07530201
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.64239664 eV
energy without entropy = -416.64181698 energy(sigma->0) = -416.64220342
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3758
total energy-change (2. order) :-0.1832099E-03 (-0.6194934E-07)
number of electron 674.0000010 magnetization -0.0069159
augmentation part 200.2248131 magnetization -0.0037502
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.011138 electrons x Angstroem
Tr[quadrupol] -14341.774095
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction 0.892155 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97538E-03 rms(broyden)= 0.97483E-03
rms(prec ) = 0.12859E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3583
14.4579 11.8302 4.3240 2.6463 2.3422 2.2535 1.6523 1.6523 1.2283 1.0379
0.9419 0.9419 0.7965 0.7965 0.7328 0.7328 0.7213 0.6103 0.6103 0.0217
0.5797 0.4297 0.4297 0.4197 0.3998 0.1699 0.1681 0.1840 0.1876 0.3742
0.3453 0.3453 0.3132 0.3074 0.2949 0.2346 0.2737 0.2666 0.2599 0.2412
0.2457 0.2479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.54447844
Ewald energy TEWEN = 353910.52033614
-Hartree energ DENC = -403788.96628619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.66609743
PAW double counting = 61527.30067417 -59905.64470396
entropy T*S EENTRO = -0.00058336
eigenvalues EBANDS = -2571.01322583
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.64257985 eV
energy without entropy = -416.64199649 energy(sigma->0) = -416.64238539
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2704
total energy-change (2. order) :-0.9733593E-04 (-0.1903293E-07)
number of electron 674.0000010 magnetization -0.0032778
augmentation part 200.2248007 magnetization -0.0006348
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.011225 electrons x Angstroem
Tr[quadrupol] -14341.769448
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction 0.865625 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72932E-03 rms(broyden)= 0.72860E-03
rms(prec ) = 0.94414E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3497
14.3499 11.9473 4.3106 2.7957 2.5668 2.2077 1.5914 1.5914 1.2379 1.0559
1.0559 0.8788 0.8788 0.9221 0.7597 0.7597 0.7137 0.0225 0.6205 0.6205
0.5974 0.5006 0.4109 0.4109 0.4001 0.4001 0.3791 0.1681 0.1699 0.1837
0.1875 0.3402 0.3154 0.3154 0.3085 0.2955 0.2346 0.2733 0.2665 0.2410
0.2456 0.2479 0.2573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.51794844
Ewald energy TEWEN = 353910.52033614
-Hartree energ DENC = -403788.95261688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.66600698
PAW double counting = 61527.34004367 -59905.68402217
entropy T*S EENTRO = -0.00058356
eigenvalues EBANDS = -2571.00042312
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.64267718 eV
energy without entropy = -416.64209363 energy(sigma->0) = -416.64248266
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3054
total energy-change (2. order) :-0.9523289E-04 (-0.3553131E-07)
number of electron 674.0000010 magnetization -0.0007243
augmentation part 200.2247718 magnetization 0.0008893
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.011270 electrons x Angstroem
Tr[quadrupol] -14341.764509
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction 0.835492 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37716E-03 rms(broyden)= 0.37575E-03
rms(prec ) = 0.44137E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3450
14.3930 11.9332 4.5497 2.8576 2.6759 2.1982 1.6124 1.6124 1.2988 1.0688
1.0688 0.8924 0.8924 0.7495 0.7495 0.8217 0.8217 0.0221 0.7123 0.6012
0.6012 0.5890 0.4996 0.4206 0.4129 0.4006 0.1699 0.1681 0.1835 0.1871
0.3798 0.3441 0.3441 0.3189 0.3082 0.2958 0.2334 0.2334 0.2457 0.2476
0.2563 0.2737 0.2695 0.2638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.48781520
Ewald energy TEWEN = 353910.52033614
-Hartree energ DENC = -403788.93955574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.66598108
PAW double counting = 61527.35720053 -59905.70100097
entropy T*S EENTRO = -0.00058390
eigenvalues EBANDS = -2570.98359806
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.64277242 eV
energy without entropy = -416.64218851 energy(sigma->0) = -416.64257778
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3739
total energy-change (2. order) :-0.1407055E-03 (-0.6354307E-07)
number of electron 674.0000010 magnetization -0.0019817
augmentation part 200.2247097 magnetization -0.0011502
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.011376 electrons x Angstroem
Tr[quadrupol] -14341.758413
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction 0.775437 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40356E-03 rms(broyden)= 0.40225E-03
rms(prec ) = 0.53040E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1434
11.7020 4.3190 4.3190 2.6294 2.3018 2.3018 1.9988 1.3060 1.2237 1.2237
0.8855 0.8855 0.9298 0.9298 0.7183 0.0178 0.6518 0.4909 0.4909 0.5593
0.4337 0.4337 0.4137 0.3982 0.3875 0.1681 0.1700 0.3425 0.1865 0.1993
0.3190 0.3033 0.2935 0.2780 0.2705 0.2417 0.2453 0.2519 0.2567 0.2567
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.42776059
Ewald energy TEWEN = 353910.52033614
-Hartree energ DENC = -403788.96286068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.66603964
PAW double counting = 61527.33500771 -59905.67869931
entropy T*S EENTRO = -0.00058466
eigenvalues EBANDS = -2570.90054586
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.64291312 eV
energy without entropy = -416.64232846 energy(sigma->0) = -416.64271823
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3547
total energy-change (2. order) :-0.1623177E-03 (-0.7513043E-07)
number of electron 674.0000010 magnetization -0.0021686
augmentation part 200.2247065 magnetization -0.0012635
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.011515 electrons x Angstroem
Tr[quadrupol] -14341.751260
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction 0.716194 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29988E-03 rms(broyden)= 0.29812E-03
rms(prec ) = 0.36313E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1622
11.7806 4.7603 4.7603 2.9889 2.2480 2.2480 2.0716 1.5277 1.2083 1.2083
0.8833 0.8833 0.9338 0.9338 0.7686 0.0193 0.6384 0.5031 0.5031 0.5971
0.4331 0.4331 0.4195 0.3982 0.3982 0.3807 0.1681 0.1699 0.1866 0.1804
0.3434 0.3091 0.2990 0.2768 0.2768 0.2690 0.2392 0.2570 0.2541 0.2449
0.2471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.36851748
Ewald energy TEWEN = 353910.52033614
-Hartree energ DENC = -403788.94589252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.66578785
PAW double counting = 61527.25836409 -59905.60190088
entropy T*S EENTRO = -0.00058518
eigenvalues EBANDS = -2570.85833572
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.64307544 eV
energy without entropy = -416.64249026 energy(sigma->0) = -416.64288038
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3381
total energy-change (2. order) :-0.9531549E-04 (-0.5572251E-07)
number of electron 674.0000010 magnetization -0.0010850
augmentation part 200.2247178 magnetization -0.0002909
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.011624 electrons x Angstroem
Tr[quadrupol] -14341.745118
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction 0.653641 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27155E-03 rms(broyden)= 0.26960E-03
rms(prec ) = 0.33235E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1519
11.7948 4.9244 4.4897 3.1796 2.3928 2.3928 2.0766 1.5045 1.1938 1.1938
0.8858 0.8858 0.9275 0.9275 0.7834 0.0196 0.6429 0.5712 0.5111 0.5111
0.4788 0.4788 0.4152 0.4152 0.4187 0.3805 0.3441 0.1680 0.1698 0.1765
0.1868 0.2110 0.3216 0.3003 0.2981 0.2778 0.2410 0.2709 0.2602 0.2588
0.2459 0.2515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.30596447
Ewald energy TEWEN = 353910.52033614
-Hartree energ DENC = -403788.93151768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.66564214
PAW double counting = 61527.23100909 -59905.57448528
entropy T*S EENTRO = -0.00058458
eigenvalues EBANDS = -2570.81016837
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.64317076 eV
energy without entropy = -416.64258618 energy(sigma->0) = -416.64297590
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2942
total energy-change (2. order) :-0.5039093E-04 (-0.3210698E-07)
number of electron 674.0000010 magnetization -0.0005862
augmentation part 200.2247144 magnetization -0.0001158
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.011691 electrons x Angstroem
Tr[quadrupol] -14341.741799
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction 0.622487 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22415E-03 rms(broyden)= 0.22179E-03
rms(prec ) = 0.30088E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1701
11.8071 5.8866 4.0156 3.4218 2.4799 2.4799 2.0894 1.4955 1.1594 1.1225
1.1225 0.8897 0.8897 0.9655 0.9655 0.7358 0.0195 0.6351 0.6351 0.5117
0.5117 0.4587 0.4587 0.4079 0.4079 0.4211 0.3816 0.1682 0.1692 0.1757
0.1787 0.1863 0.3442 0.3132 0.2985 0.2985 0.2770 0.2708 0.2608 0.2579
0.2419 0.2503 0.2460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.27480982
Ewald energy TEWEN = 353910.52033614
-Hartree energ DENC = -403788.92214308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.66558987
PAW double counting = 61527.22811380 -59905.57157372
entropy T*S EENTRO = -0.00058437
eigenvalues EBANDS = -2570.78840292
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.64322115 eV
energy without entropy = -416.64263677 energy(sigma->0) = -416.64302635
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3473
total energy-change (2. order) :-0.6033546E-04 (-0.6339657E-07)
number of electron 674.0000010 magnetization -0.0008772
augmentation part 200.2247154 magnetization -0.0006231
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.011758 electrons x Angstroem
Tr[quadrupol] -14341.735983
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction 0.555906 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10035E-03 rms(broyden)= 0.94957E-04
rms(prec ) = 0.11149E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1886
11.8477 6.6063 4.1246 3.5068 2.5471 2.5471 2.0990 1.4381 1.4258 1.3068
1.2144 0.8910 0.8910 0.9123 0.9123 0.7621 0.0195 0.5749 0.5749 0.6413
0.5567 0.5567 0.4329 0.4329 0.4027 0.4027 0.3857 0.1685 0.1685 0.1739
0.1739 0.1863 0.3648 0.3399 0.3131 0.2958 0.2958 0.2769 0.2706 0.2603
0.2572 0.2422 0.2504 0.2460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.20822905
Ewald energy TEWEN = 353910.52033614
-Hartree energ DENC = -403788.90152982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.66545698
PAW double counting = 61527.23096061 -59905.57440806
entropy T*S EENTRO = -0.00058474
eigenvalues EBANDS = -2570.74237495
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.64328148 eV
energy without entropy = -416.64269674 energy(sigma->0) = -416.64308657
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3370
total energy-change (2. order) :-0.3899854E-04 (-0.5951344E-07)
number of electron 674.0000010 magnetization -0.0002888
augmentation part 200.2247262 magnetization -0.0000175
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.011900 electrons x Angstroem
Tr[quadrupol] -14341.720008
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction 0.278593 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86389E-04 rms(broyden)= 0.80077E-04
rms(prec ) = 0.92419E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2580
11.7413 6.9047 5.6082 3.4948 2.2670 2.1645 2.1645 1.6114 1.1372 1.0049
1.0049 0.8294 0.8294 0.8389 0.6884 0.0193 0.6448 0.5923 0.4400 0.4400
0.5017 0.4770 0.3862 0.3647 0.3647 0.3586 0.1679 0.1697 0.1769 0.1769
0.3094 0.3088 0.2987 0.2883 0.2812 0.2388 0.2680 0.2455 0.2512 0.2599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.93091561
Ewald energy TEWEN = 353910.52033614
-Hartree energ DENC = -403788.88225249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.66533132
PAW double counting = 61527.23643910 -59905.57989665
entropy T*S EENTRO = -0.00058441
eigenvalues EBANDS = -2570.48424242
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.64332048 eV
energy without entropy = -416.64273607 energy(sigma->0) = -416.64312568
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2429
total energy-change (2. order) :-0.1120583E-04 (-0.9312694E-08)
number of electron 674.0000010 magnetization -0.0002233
augmentation part 200.2247093 magnetization -0.0000964
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.011855 electrons x Angstroem
Tr[quadrupol] -14341.714535
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction 0.171416 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53919E-04 rms(broyden)= 0.43088E-04
rms(prec ) = 0.48155E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2699
11.7750 7.5550 5.6199 3.6123 2.4598 2.1793 2.1793 1.7225 1.1321 1.0002
1.0002 0.8451 0.8451 0.8492 0.7368 0.0194 0.6614 0.6440 0.6111 0.5078
0.4370 0.4370 0.3909 0.3793 0.3661 0.3661 0.1679 0.1697 0.1769 0.1769
0.3385 0.2306 0.3141 0.2963 0.2963 0.2807 0.2694 0.2456 0.2509 0.2574
0.2610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.82373858
Ewald energy TEWEN = 353910.52033614
-Hartree energ DENC = -403788.88840615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.66536631
PAW double counting = 61527.25016550 -59905.59366642
entropy T*S EENTRO = -0.00058557
eigenvalues EBANDS = -2570.37091338
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.64333169 eV
energy without entropy = -416.64274612 energy(sigma->0) = -416.64313650
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2653
total energy-change (2. order) :-0.1085758E-04 (-0.1922226E-07)
number of electron 674.0000010 magnetization -0.0002667
augmentation part 200.2247079 magnetization -0.0001849
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.011772 electrons x Angstroem
Tr[quadrupol] -14341.712236
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction 0.135092 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11432E-03 rms(broyden)= 0.10962E-03
rms(prec ) = 0.15874E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2712
11.7786 7.9434 5.6440 3.6084 2.5748 2.1468 2.1468 1.8680 1.1334 1.0584
0.9974 0.9974 0.8626 0.8626 0.8386 0.6770 0.0221 0.6416 0.6067 0.5270
0.4290 0.4290 0.4372 0.3856 0.3667 0.3667 0.1678 0.1699 0.1787 0.1787
0.2041 0.3375 0.3375 0.3140 0.2960 0.2960 0.2793 0.2694 0.2448 0.2504
0.2589 0.2564
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.78741546
Ewald energy TEWEN = 353910.52033614
-Hartree energ DENC = -403788.88036996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.66533555
PAW double counting = 61527.25061678 -59905.59402992
entropy T*S EENTRO = -0.00058563
eigenvalues EBANDS = -2570.34269427
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.64334254 eV
energy without entropy = -416.64275691 energy(sigma->0) = -416.64314733
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2311
total energy-change (2. order) :-0.3853464E-05 (-0.7919061E-08)
number of electron 674.0000010 magnetization -0.0002667
augmentation part 200.2247079 magnetization -0.0001849
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.011764 electrons x Angstroem
Tr[quadrupol] -14341.712151
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction 0.135005 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.78732806
Ewald energy TEWEN = 353910.52033614
-Hartree energ DENC = -403788.87974556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.66533852
PAW double counting = 61527.24974744 -59905.59311227
entropy T*S EENTRO = -0.00058544
eigenvalues EBANDS = -2570.34328659
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.64334640 eV
energy without entropy = -416.64276096 energy(sigma->0) = -416.64315125
--------------------------------------------------------------------------------------------------------
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 -73.9255 2 -73.9153 3 -73.9208 4 -73.9321 5 -73.9236
6 -73.9277 7 -73.9239 8 -73.9250 9 -73.9375 10 -73.9154
11 -73.9260 12 -73.9140 13 -73.9324 14 -73.9272 15 -73.9303
16 -73.9190 17 -74.4397 18 -74.4521 19 -74.4320 20 -74.4389
21 -74.4381 22 -74.4466 23 -74.4319 24 -74.4535 25 -74.4392
26 -74.4378 27 -74.4450 28 -74.4388 29 -74.4513 30 -74.4476
31 -74.4483 32 -74.4461 33 -74.4534 34 -74.4369 35 -74.4644
36 -74.4431 37 -74.4390 38 -74.4296 39 -74.4417 40 -74.4440
41 -74.4363 42 -74.4355 43 -74.4433 44 -74.4352 45 -74.4249
46 -74.4411 47 -74.4707 48 -74.4324 49 -73.9246 50 -73.9189
51 -73.9615 52 -73.9322 53 -74.0138 54 -73.8931 55 -73.9397
56 -73.9300 57 -73.9312 58 -73.9242 59 -73.9239 60 -73.9287
61 -73.9331 62 -73.9691 63 -73.9021 64 -73.9292 65 -39.9855
66 -39.4104 67 -39.5193 68 -40.1535 69 -75.9263 70 -76.4074
71 -76.6530 72 -76.1145 73 -94.9587
E-fermi : -0.2755 XC(G=0): -5.1319 alpha+bet : -5.3836
Fermi energy: -0.2754548895
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.2827 1.00000
2 -21.0276 1.00000
3 -20.8222 1.00000
4 -19.6605 1.00000
5 -12.2586 1.00000
6 -9.8718 1.00000
7 -9.4205 1.00000
8 -8.7332 1.00000
9 -8.5104 1.00000
10 -8.0352 1.00000
11 -8.0320 1.00000
12 -8.0305 1.00000
13 -8.0296 1.00000
14 -8.0277 1.00000
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16 -7.4369 1.00000
17 -7.3542 1.00000
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21 -7.0970 1.00000
22 -6.9661 1.00000
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27 -6.9392 1.00000
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32 -6.4974 1.00000
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35 -6.2363 1.00000
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55 -6.0262 1.00000
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62 -5.8325 1.00000
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290 -1.3365 1.00000
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293 -1.3185 1.00000
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298 -1.0465 1.00000
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300 -1.0122 1.00000
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305 -0.8030 1.00000
306 -0.8022 1.00000
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309 -0.6672 1.00000
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316 -0.4942 1.00000
317 -0.4850 1.00000
318 -0.4562 1.00000
319 -0.4087 1.00054
320 -0.4062 1.00068
321 -0.4039 1.00085
322 -0.3042 0.90827
323 -0.2868 0.68590
324 -0.2463 0.08759
325 -0.2445 0.07194
326 -0.2409 0.04324
327 -0.2387 0.02829
328 -0.2355 0.01007
329 -0.2338 0.00216
330 -0.2296 -0.01422
331 -0.2272 -0.02102
332 -0.2256 -0.02478
333 -0.2199 -0.03316
334 -0.2176 -0.03468
335 -0.2088 -0.03390
336 -0.1734 -0.00698
337 -0.1722 -0.00646
338 -0.1679 -0.00476
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340 -0.0212 -0.00000
341 -0.0074 -0.00000
342 -0.0039 -0.00000
343 0.0048 -0.00000
344 0.0058 -0.00000
345 0.0080 -0.00000
346 0.0126 -0.00000
347 0.0221 -0.00000
348 0.0254 -0.00000
349 0.0289 -0.00000
350 0.0302 -0.00000
351 0.0355 -0.00000
352 0.0382 -0.00000
353 0.1175 -0.00000
354 0.3096 -0.00000
355 0.3129 -0.00000
356 0.3148 -0.00000
357 0.3383 -0.00000
358 0.3388 -0.00000
359 0.3407 -0.00000
360 0.4009 -0.00000
361 0.6653 -0.00000
362 0.6815 -0.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.71712
E6 (eV) : -19.9441
E8 (eV) : -17.7731
% E8 : 47.12
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65233 1353.65233 1353.65233
Ewald 389397.63453388837.63783************ -354.51599 -205.92855 -23.34218
Hartree399639.56118399219.86532************ -240.09941 -174.90906 14.74550
E(xc) -2991.00040 -2991.33475 -3009.14666 -0.44780 -0.17736 -0.18822
Local ************************807245.58722 573.54676 381.86762 3.28033
n-local 307.78840 300.34253 239.73745 0.64585 2.32714 1.62004
augment 3336.52480 3338.99395 3449.58181 0.80784 -1.34229 -0.61275
Kinetic 9869.15057 9877.11653 10136.12386 20.11585 -0.72916 4.67025
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.69298 -39.62122 -26.77555 0.02466 0.01673 -0.01682
-------------------------------------------------------------------------------------
Total -66.38624 -65.25982 -6.80978 0.07776 1.12508 0.15616
in kB -34.39186 -33.80831 -3.52785 0.04028 0.58285 0.08090
external pressure = -23.91 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
11.086898820 0.000000000 0.000000000 0.090196548 -0.052074996 0.000000000
5.543449010 9.601536250 0.000000000 0.000000000 0.104150000 0.000000000
0.000000000 0.000000000 29.052412360 0.000000000 0.000000000 0.034420550
length of vectors
11.086898820 11.086898813 29.052412360 0.104150000 0.104150000 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.389E+00 0.302E+00 0.287E+04 0.378E+00 -.267E+00 -.287E+04 0.145E-01 -.386E-01 -.103E+01 -.301E-04 0.154E-03 -.801E-03
0.581E+00 -.189E+00 0.288E+04 -.565E+00 0.190E+00 -.287E+04 -.113E-01 -.217E-02 -.982E+00 0.166E-03 -.204E-04 -.695E-03
0.522E+00 -.471E+00 0.287E+04 -.485E+00 0.483E+00 -.287E+04 -.385E-01 -.145E-01 -.103E+01 0.236E-03 0.315E-04 -.760E-03
0.155E+01 -.119E+01 0.287E+04 -.153E+01 0.121E+01 -.287E+04 -.160E-01 -.135E-01 -.102E+01 0.200E-03 0.614E-04 -.806E-03
0.933E+00 0.147E+01 0.287E+04 -.944E+00 -.144E+01 -.287E+04 0.154E-01 -.294E-01 -.104E+01 -.409E-04 0.456E-04 -.821E-03
0.952E+00 0.162E+01 0.287E+04 -.936E+00 -.158E+01 -.287E+04 -.155E-01 -.398E-01 -.108E+01 0.207E-05 0.810E-04 -.831E-03
-.286E+00 0.214E+01 0.287E+04 0.303E+00 -.210E+01 -.287E+04 -.173E-01 -.407E-01 -.105E+01 -.222E-04 0.674E-04 -.792E-03
0.170E+01 0.567E+00 0.287E+04 -.169E+01 -.570E+00 -.287E+04 -.124E-01 0.633E-02 -.104E+01 0.123E-03 -.536E-04 -.706E-03
-.428E+00 -.178E+01 0.287E+04 0.429E+00 0.178E+01 -.286E+04 0.343E-02 -.832E-02 -.102E+01 -.173E-03 0.580E-04 -.909E-03
-.439E+00 -.141E+01 0.288E+04 0.405E+00 0.142E+01 -.288E+04 0.386E-01 -.124E-01 -.103E+01 -.227E-03 0.689E-04 -.886E-03
-.180E+01 -.719E+00 0.287E+04 0.177E+01 0.714E+00 -.287E+04 0.294E-01 0.539E-02 -.988E+00 -.193E-03 -.665E-05 -.806E-03
0.209E+00 -.175E+01 0.288E+04 -.207E+00 0.177E+01 -.288E+04 -.184E-03 -.242E-01 -.102E+01 0.200E-04 -.256E-04 -.846E-03
-.167E+01 0.108E+01 0.287E+04 0.167E+01 -.108E+01 -.287E+04 0.506E-02 0.301E-02 -.107E+01 -.140E-03 0.814E-05 -.825E-03
-.924E+00 0.975E+00 0.288E+04 0.936E+00 -.953E+00 -.287E+04 -.138E-01 -.199E-01 -.105E+01 0.979E-04 -.152E-03 -.762E-03
-.942E+00 0.643E+00 0.287E+04 0.938E+00 -.648E+00 -.287E+04 0.573E-02 0.638E-02 -.993E+00 0.149E-04 -.157E-03 -.670E-03
0.423E+00 0.338E+00 0.288E+04 -.430E+00 -.321E+00 -.288E+04 0.103E-01 -.161E-01 -.105E+01 -.348E-04 -.159E-03 -.801E-03
0.344E+00 -.192E+01 0.106E+04 -.351E+00 0.194E+01 -.106E+04 0.970E-02 -.236E-01 -.367E+00 -.277E-03 0.139E-03 -.285E-02
-.161E+01 0.456E+00 0.107E+04 0.161E+01 -.428E+00 -.107E+04 -.186E-02 -.308E-01 -.434E+00 -.986E-04 0.295E-04 -.275E-02
-.229E+01 -.233E+01 0.107E+04 0.229E+01 0.237E+01 -.107E+04 -.294E-02 -.430E-01 -.363E+00 0.740E-04 0.154E-03 -.274E-02
0.341E+01 0.510E+00 0.108E+04 -.341E+01 -.471E+00 -.108E+04 0.289E-02 -.380E-01 -.311E+00 -.716E-04 -.159E-03 -.276E-02
-.279E+00 0.137E+01 0.106E+04 0.275E+00 -.138E+01 -.106E+04 0.189E-02 0.895E-02 -.377E+00 -.139E-03 0.394E-04 -.266E-02
0.244E+01 0.371E+01 0.107E+04 -.241E+01 -.373E+01 -.107E+04 -.347E-01 0.920E-02 -.374E+00 0.621E-04 -.263E-03 -.261E-02
0.656E+00 -.130E+01 0.107E+04 -.631E+00 0.131E+01 -.107E+04 -.310E-01 -.151E-01 -.352E+00 0.273E-03 0.602E-04 -.262E-02
0.148E+01 0.230E+01 0.106E+04 -.142E+01 -.230E+01 -.106E+04 -.586E-01 0.753E-02 -.426E+00 0.115E-03 -.346E-04 -.262E-02
-.320E+01 0.446E+00 0.107E+04 0.318E+01 -.396E+00 -.107E+04 0.168E-01 -.470E-01 -.406E+00 0.590E-04 -.295E-04 -.272E-02
-.578E+00 -.531E+01 0.107E+04 0.584E+00 0.533E+01 -.107E+04 -.467E-02 -.158E-01 -.339E+00 0.233E-03 0.331E-04 -.264E-02
0.132E+01 0.693E+00 0.108E+04 -.132E+01 -.696E+00 -.108E+04 -.488E-02 0.110E-01 -.322E+00 0.110E-03 -.223E-03 -.268E-02
0.239E+01 -.498E+01 0.107E+04 -.239E+01 0.498E+01 -.107E+04 0.333E-02 -.501E-02 -.353E+00 -.306E-04 0.213E-04 -.276E-02
-.251E+01 0.352E+01 0.106E+04 0.252E+01 -.352E+01 -.106E+04 -.420E-02 0.610E-02 -.396E+00 -.596E-04 0.138E-03 -.269E-02
-.383E+00 0.479E+00 0.106E+04 0.364E+00 -.500E+00 -.106E+04 0.242E-01 0.196E-01 -.424E+00 -.285E-03 0.110E-03 -.279E-02
-.103E+01 0.495E+01 0.107E+04 0.985E+00 -.495E+01 -.107E+04 0.444E-01 0.155E-02 -.420E+00 -.117E-03 -.928E-04 -.267E-02
0.178E+00 -.241E+01 0.105E+04 -.170E+00 0.230E+01 -.105E+04 -.662E-02 0.991E-01 -.513E+00 0.151E-03 0.782E-04 -.268E-02
0.871E+01 0.167E+02 -.742E+03 -.867E+01 -.167E+02 0.742E+03 -.524E-01 0.580E-02 0.305E+00 -.125E-04 -.283E-03 -.270E-02
0.143E+02 -.487E+01 -.732E+03 -.143E+02 0.487E+01 0.731E+03 0.184E-01 0.745E-02 0.386E+00 0.564E-04 -.121E-03 -.256E-02
0.892E+01 0.931E+01 -.760E+03 -.898E+01 -.930E+01 0.759E+03 0.650E-01 -.517E-02 0.420E+00 0.788E-05 -.250E-03 -.262E-02
0.229E+01 -.353E+01 -.762E+03 -.232E+01 0.349E+01 0.762E+03 0.279E-01 0.365E-01 0.424E+00 -.160E-03 -.652E-04 -.260E-02
0.292E+01 0.133E+02 -.777E+03 -.290E+01 -.134E+02 0.777E+03 -.234E-01 0.524E-02 0.371E+00 -.268E-03 0.199E-04 -.263E-02
-.406E+01 -.586E+01 -.779E+03 0.405E+01 0.584E+01 0.779E+03 0.122E-01 0.124E-01 0.400E+00 -.128E-03 0.253E-03 -.269E-02
0.242E+01 0.573E+01 -.779E+03 -.242E+01 -.575E+01 0.778E+03 -.100E-02 0.121E-01 0.392E+00 0.996E-04 -.435E-04 -.276E-02
0.697E+01 -.579E+01 -.772E+03 -.695E+01 0.586E+01 0.771E+03 -.215E-01 -.742E-01 0.398E+00 -.207E-03 0.133E-03 -.254E-02
-.152E+02 -.705E+01 -.747E+03 0.152E+02 0.702E+01 0.747E+03 -.237E-01 0.288E-01 0.406E+00 0.231E-05 0.295E-04 -.273E-02
-.758E+01 0.137E+02 -.743E+03 0.768E+01 -.137E+02 0.742E+03 -.107E+00 0.114E-01 0.474E+00 -.330E-04 -.554E-04 -.268E-02
-.207E+01 -.742E+01 -.722E+03 0.203E+01 0.743E+01 0.722E+03 0.384E-01 -.116E-01 0.304E+00 0.101E-03 -.316E-04 -.267E-02
-.943E+01 0.532E+01 -.771E+03 0.940E+01 -.537E+01 0.771E+03 0.105E-01 0.756E-01 0.379E+00 0.378E-04 -.276E-04 -.258E-02
-.650E+01 -.153E+02 -.756E+03 0.650E+01 0.154E+02 0.755E+03 -.142E-02 -.889E-01 0.427E+00 0.188E-03 0.140E-03 -.274E-02
-.196E+01 -.156E+01 -.785E+03 0.193E+01 0.156E+01 0.784E+03 0.280E-01 -.931E-02 0.383E+00 0.194E-03 0.102E-03 -.264E-02
0.394E+01 -.190E+02 -.777E+03 -.394E+01 0.188E+02 0.777E+03 -.326E-02 0.138E+00 0.144E+00 0.146E-03 0.340E-04 -.257E-02
-.319E+01 0.600E+01 -.782E+03 0.321E+01 -.599E+01 0.782E+03 -.243E-01 -.825E-02 0.376E+00 -.252E-04 0.164E-03 -.252E-02
0.117E+02 0.576E+02 -.243E+04 -.115E+02 -.580E+02 0.243E+04 -.189E+00 0.428E+00 0.945E+00 0.148E-05 -.105E-03 -.703E-03
0.262E+02 0.567E+02 -.260E+04 -.261E+02 -.569E+02 0.260E+04 -.121E-01 0.156E+00 0.981E+00 0.156E-04 -.913E-04 -.847E-03
0.666E+02 0.558E+02 -.250E+04 -.671E+02 -.567E+02 0.250E+04 0.503E+00 0.855E+00 0.213E+01 -.488E-04 -.119E-03 -.722E-03
-.860E+01 0.653E+02 -.258E+04 0.862E+01 -.653E+02 0.258E+04 -.234E-01 0.486E-01 0.839E+00 -.660E-04 -.127E-04 -.702E-03
0.221E+02 -.801E+02 -.245E+04 -.217E+02 0.810E+02 0.245E+04 -.415E+00 -.867E+00 0.246E+01 0.368E-05 -.179E-04 -.623E-03
0.132E+02 -.247E+02 -.262E+04 -.133E+02 0.248E+02 0.262E+04 0.657E-01 -.103E+00 0.911E+00 -.624E-04 0.599E-04 -.664E-03
0.524E+02 -.252E+02 -.256E+04 -.528E+02 0.255E+02 0.256E+04 0.405E+00 -.228E+00 0.125E+01 -.318E-04 -.959E-05 -.658E-03
0.866E+01 0.674E+01 -.264E+04 -.869E+01 -.670E+01 0.264E+04 0.204E-01 -.343E-01 0.984E+00 -.102E-03 0.123E-03 -.811E-03
0.101E+02 0.149E+02 -.263E+04 -.101E+02 -.151E+02 0.263E+04 0.515E-01 0.112E+00 0.978E+00 0.418E-04 0.802E-04 -.868E-03
-.435E+01 0.121E+02 -.261E+04 0.423E+01 -.122E+02 0.261E+04 0.118E+00 0.164E-01 0.995E+00 -.623E-05 -.134E-03 -.722E-03
-.283E+02 0.182E+02 -.263E+04 0.282E+02 -.182E+02 0.263E+04 0.129E-01 0.300E-01 0.950E+00 0.828E-05 0.137E-03 -.724E-03
-.758E+02 0.229E+02 -.252E+04 0.758E+02 -.230E+02 0.252E+04 -.972E-01 0.105E+00 0.538E+00 0.565E-04 -.115E-03 -.692E-03
-.150E+02 -.262E+02 -.263E+04 0.150E+02 0.262E+02 0.263E+04 -.283E-01 -.390E-01 0.101E+01 0.135E-03 0.875E-04 -.926E-03
-.434E+02 -.774E+02 -.246E+04 0.437E+02 0.772E+02 0.246E+04 -.271E+00 0.521E-01 0.470E+00 0.224E-04 0.130E-04 -.741E-03
-.640E+01 -.543E+02 -.261E+04 0.649E+01 0.544E+02 0.261E+04 -.755E-01 -.178E+00 0.101E+01 0.293E-04 0.364E-04 -.791E-03
-.386E+02 -.285E+02 -.261E+04 0.387E+02 0.285E+02 0.261E+04 -.348E-01 -.485E-01 0.100E+01 0.615E-05 0.682E-04 -.757E-03
-.721E+01 0.256E+02 -.216E+03 0.644E+01 -.256E+02 0.210E+03 0.123E+01 -.919E+00 0.680E+01 -.910E-05 0.655E-05 0.959E-04
-.334E+02 -.714E+01 -.236E+03 0.354E+02 0.630E+01 0.231E+03 -.162E+01 0.358E+00 0.575E+01 -.390E-05 -.161E-04 0.967E-04
-.241E+02 0.390E+02 -.316E+03 0.298E+02 -.427E+02 0.320E+03 -.584E+01 0.402E+01 -.343E+01 0.261E-04 -.153E-04 0.941E-04
0.242E+02 -.892E+02 -.338E+03 -.247E+02 0.968E+02 0.342E+03 0.468E+00 -.753E+01 -.356E+01 0.198E-04 -.138E-04 0.753E-04
-.834E+02 -.208E+03 -.167E+04 0.709E+02 0.233E+03 0.167E+04 0.119E+02 -.229E+02 -.403E+01 -.318E-05 -.118E-03 0.553E-03
0.163E+03 -.912E+01 -.181E+04 -.190E+03 -.908E+01 0.178E+04 0.271E+02 0.182E+02 0.276E+02 0.107E-03 -.101E-03 0.500E-03
-.194E+03 0.249E+03 -.168E+04 0.219E+03 -.277E+03 0.170E+04 -.258E+02 0.279E+02 -.197E+02 -.104E-03 0.796E-04 0.436E-03
0.273E+03 0.454E+02 -.168E+04 -.323E+03 -.476E+02 0.169E+04 0.493E+02 0.115E+01 -.606E+01 0.787E-04 -.496E-04 0.478E-03
-.165E+03 -.552E+02 -.179E+04 0.167E+03 0.622E+02 0.180E+04 -.444E+00 -.596E+01 -.184E+02 -.521E-04 -.558E-04 0.459E-03
-----------------------------------------------------------------------------------------------
-.563E+02 -.145E+02 0.143E+02 -.199E-12 -.711E-13 -.209E-10 0.563E+02 0.145E+02 -.142E+02 0.611E-04 -.282E-03 -.107E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00023 6.36600 0.02114 0.002675 -0.003129 -0.002783
9.61724 8.76686 0.01679 0.004138 -0.001174 0.007620
8.23135 6.36699 0.02390 -0.000595 -0.003023 -0.013788
6.84346 8.76681 0.03082 -0.000146 -0.000804 -0.005760
12.38463 3.96453 0.02174 0.004791 -0.001769 -0.004055
11.00215 1.56213 0.03172 0.001271 0.000056 0.000627
9.61670 3.96477 0.02579 -0.000081 -0.002120 -0.010159
2.68689 1.56418 0.01924 -0.001720 0.004168 -0.004467
15.15889 8.76651 0.03519 0.003560 -0.001429 0.001132
13.77057 6.36790 0.01838 0.003931 -0.002155 -0.001883
12.38555 8.76629 0.02387 0.002858 0.000139 0.007647
5.45799 6.36689 0.02031 0.002066 -0.004568 -0.009028
8.22974 1.56263 0.02807 0.000725 0.002129 -0.001493
6.84611 3.96371 0.02334 -0.001597 0.001717 -0.004613
5.45875 1.56294 0.02517 0.002215 0.000509 -0.004473
4.07181 3.96403 0.01631 0.002713 0.001028 -0.011203
12.38577 7.16074 2.31833 0.002091 -0.004232 -0.003518
11.00117 4.75657 2.32072 -0.002554 -0.002435 -0.011328
9.61671 7.16363 2.31659 -0.005640 -0.000660 -0.003671
13.77078 4.75918 2.30591 0.008328 0.000541 0.003564
11.00170 9.56012 2.32406 -0.002278 -0.000963 0.002689
4.07352 2.35912 2.31572 -0.007541 -0.003453 -0.019105
8.23304 9.56378 2.31656 -0.005166 0.000562 -0.005556
12.38892 2.35439 2.32108 0.002325 0.002059 0.000993
8.23047 4.75950 2.31675 -0.005671 0.003969 -0.003419
6.84138 7.15981 2.31965 0.001968 0.001037 0.001758
5.45686 4.75735 2.30838 -0.001524 0.007365 0.003813
15.15902 7.15813 2.32106 0.005076 -0.004439 0.002153
9.61783 2.35360 2.32410 0.000957 0.001228 -0.004444
13.77141 9.55941 2.32851 0.004991 -0.001233 -0.002996
6.84443 2.35758 2.32262 -0.003234 -0.001401 -0.007983
16.54529 9.55163 2.33938 0.001918 -0.006041 0.001671
5.45925 3.14829 4.57089 -0.009766 -0.000411 -0.027845
4.06607 5.54920 4.55460 0.009816 0.003521 0.008127
2.67666 3.14849 4.56696 0.008859 0.003599 -0.002837
12.38094 5.54853 4.56892 0.000677 -0.001017 -0.013344
6.84514 0.75410 4.58760 0.001677 0.002491 -0.013728
10.99977 7.95436 4.58246 0.000099 -0.002078 -0.014924
4.07017 0.75619 4.58159 -0.002639 -0.006323 -0.014287
13.77172 7.96004 4.57908 -0.002974 -0.009181 -0.002817
9.61870 5.55048 4.57094 -0.016243 0.001779 0.000751
8.24011 3.14841 4.57427 -0.012542 0.008372 0.002372
6.84148 5.55232 4.56263 -0.001347 -0.004236 0.029058
11.00088 3.14332 4.58367 -0.018065 0.017850 -0.001756
8.22852 7.96724 4.56807 0.002052 -0.031697 0.013122
1.29614 0.75050 4.58851 -0.000912 -0.006607 -0.015969
5.45721 7.94306 4.60279 -0.000610 -0.020628 0.008164
9.61722 0.74837 4.59390 -0.005616 0.001220 -0.010728
6.84827 3.92984 6.84740 0.020532 0.005478 0.032032
5.45267 1.53878 6.88397 0.016117 0.020653 -0.018854
4.04579 3.92715 6.82995 0.027668 -0.026173 -0.021011
8.22864 1.54239 6.89188 -0.005453 0.014970 -0.006175
5.45069 6.33607 6.86822 -0.010103 -0.036104 0.050307
15.15025 8.74956 6.89575 -0.001606 -0.000331 -0.009513
13.74980 6.35311 6.84015 -0.008049 -0.002616 0.001087
12.38150 8.75099 6.88734 -0.004763 0.004170 -0.014673
2.67550 1.54021 6.88342 0.002857 -0.005897 -0.017092
12.37439 3.94526 6.87757 -0.009320 -0.002312 -0.017699
10.99565 1.54455 6.89594 -0.010963 0.006906 -0.025279
9.61891 3.94488 6.88627 -0.051072 0.006836 0.035020
9.61324 8.75233 6.88228 -0.012717 -0.022334 -0.026804
8.24068 6.36105 6.83655 -0.032635 -0.085337 0.123551
6.84409 8.75245 6.89058 0.005325 -0.020169 -0.028036
10.99795 6.35085 6.88090 -0.010381 -0.010347 -0.032253
8.39888 3.47283 9.57457 0.462793 -0.846157 1.056383
8.13826 5.29299 8.81222 0.359308 -0.492994 0.867114
5.51695 4.86810 9.61941 -0.136773 0.273726 0.148323
4.73804 6.22481 9.60700 -0.017007 0.044410 0.197269
7.83196 5.40410 9.79091 -0.591771 1.579020 0.479881
4.77319 5.35136 9.17869 0.101248 0.025953 -0.142010
8.59976 3.32343 10.56444 -0.812220 -0.482852 -0.721461
6.31320 4.47442 11.33475 -0.842193 -1.007989 0.468310
7.75039 4.55623 11.24947 1.587860 1.121360 -2.219718
-----------------------------------------------------------------------------------
total drift: -0.000371 -0.000039 -0.002398
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.3604701136 eV
energy without entropy= -454.3598846750 energy(sigma->0) = -454.36027497
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.201 7.791
5 0.375 0.214 7.203 7.792
6 0.376 0.214 7.202 7.792
7 0.375 0.214 7.203 7.792
8 0.375 0.214 7.202 7.791
9 0.376 0.215 7.201 7.791
10 0.374 0.213 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.375 0.213 7.203 7.791
13 0.376 0.214 7.202 7.791
14 0.375 0.214 7.202 7.791
15 0.375 0.214 7.201 7.791
16 0.375 0.213 7.203 7.791
17 0.365 0.273 7.197 7.835
18 0.366 0.273 7.196 7.835
19 0.365 0.272 7.198 7.835
20 0.365 0.274 7.198 7.837
21 0.365 0.273 7.197 7.835
22 0.366 0.273 7.197 7.836
23 0.365 0.273 7.199 7.837
24 0.366 0.274 7.196 7.835
25 0.365 0.273 7.198 7.836
26 0.365 0.273 7.198 7.836
27 0.366 0.274 7.197 7.837
28 0.365 0.273 7.198 7.836
29 0.365 0.273 7.196 7.834
30 0.366 0.273 7.197 7.835
31 0.366 0.273 7.197 7.836
32 0.365 0.273 7.197 7.835
33 0.366 0.274 7.197 7.837
34 0.366 0.274 7.199 7.839
35 0.366 0.275 7.195 7.836
36 0.366 0.273 7.198 7.837
37 0.365 0.272 7.198 7.835
38 0.364 0.271 7.198 7.834
39 0.365 0.272 7.198 7.835
40 0.365 0.273 7.197 7.836
41 0.366 0.273 7.198 7.837
42 0.366 0.273 7.198 7.837
43 0.366 0.274 7.197 7.837
44 0.365 0.273 7.199 7.838
45 0.365 0.272 7.201 7.839
46 0.365 0.273 7.197 7.836
47 0.365 0.274 7.191 7.830
48 0.365 0.273 7.198 7.836
49 0.375 0.216 7.216 7.807
50 0.375 0.214 7.204 7.793
51 0.369 0.213 7.211 7.793
52 0.376 0.215 7.202 7.793
53 0.359 0.216 7.200 7.776
54 0.374 0.212 7.207 7.793
55 0.376 0.215 7.209 7.799
56 0.375 0.215 7.202 7.792
57 0.375 0.215 7.202 7.792
58 0.375 0.214 7.204 7.793
59 0.375 0.214 7.202 7.791
60 0.376 0.217 7.206 7.800
61 0.376 0.215 7.202 7.792
62 0.381 0.224 7.211 7.815
63 0.374 0.212 7.206 7.791
64 0.375 0.215 7.203 7.792
65 1.110 0.590 0.328 2.028
66 1.078 0.635 0.305 2.018
67 1.142 0.643 0.343 2.128
68 1.177 0.628 0.353 2.158
69 0.148 0.638 0.000 0.786
70 0.147 0.639 0.000 0.787
71 0.152 0.629 0.000 0.781
72 0.154 0.629 0.000 0.783
73 0.524 0.664 0.101 1.289
--------------------------------------------------
tot 29.31 21.30 462.27 512.88
magnetization (x)
# of ion s p d tot
------------------------------------------
1 -0.000 0.000 -0.000 -0.000
2 -0.000 0.000 -0.000 -0.000
3 -0.000 0.000 -0.000 -0.000
4 -0.000 0.000 -0.000 -0.000
5 -0.000 0.000 -0.000 -0.000
6 -0.000 0.000 -0.000 -0.000
7 -0.000 0.000 -0.000 -0.000
8 -0.000 0.000 -0.000 -0.000
9 -0.000 0.000 -0.000 -0.000
10 -0.000 0.000 -0.000 -0.000
11 -0.000 0.000 -0.000 -0.000
12 -0.000 0.000 -0.000 -0.000
13 -0.000 0.000 -0.000 -0.000
14 -0.000 0.000 -0.000 -0.000
15 -0.000 0.000 -0.000 -0.000
16 -0.000 0.000 -0.000 -0.000
17 -0.000 0.000 -0.000 -0.000
18 -0.000 0.000 -0.000 -0.000
19 -0.000 0.000 -0.000 -0.000
20 -0.000 0.000 -0.000 -0.000
21 -0.000 0.000 -0.000 -0.000
22 -0.000 0.000 -0.000 -0.000
23 -0.000 0.000 -0.000 -0.000
24 -0.000 0.000 -0.000 -0.000
25 -0.000 0.000 -0.000 -0.000
26 -0.000 0.000 -0.000 -0.000
27 -0.000 0.000 -0.000 -0.000
28 -0.000 0.000 -0.000 -0.000
29 -0.000 0.000 -0.000 -0.000
30 -0.000 0.000 -0.000 -0.000
31 -0.000 0.000 -0.000 -0.000
32 -0.000 0.000 -0.000 -0.000
33 -0.000 0.000 -0.000 -0.000
34 -0.000 0.000 -0.000 -0.000
35 -0.000 0.000 -0.000 -0.000
36 -0.000 0.000 -0.000 -0.000
37 -0.000 0.000 -0.000 -0.000
38 -0.000 0.000 -0.000 -0.000
39 -0.000 0.000 -0.000 -0.000
40 0.000 0.000 -0.000 -0.000
41 -0.000 0.000 -0.000 -0.000
42 -0.000 0.000 -0.000 -0.000
43 -0.000 0.000 -0.000 -0.000
44 -0.000 0.000 -0.000 -0.000
45 -0.000 0.000 -0.000 -0.000
46 -0.000 0.000 -0.000 -0.000
47 0.000 0.000 -0.000 -0.000
48 -0.000 0.000 -0.000 -0.000
49 -0.000 0.000 -0.000 -0.000
50 0.000 0.000 -0.000 -0.000
51 0.000 0.000 -0.000 -0.000
52 0.000 0.000 -0.000 -0.000
53 0.000 0.000 -0.000 -0.000
54 0.000 0.000 -0.000 -0.000
55 0.000 0.000 -0.000 -0.000
56 0.000 0.000 -0.000 -0.000
57 0.000 0.000 -0.000 -0.000
58 0.000 0.000 -0.000 -0.000
59 0.000 0.000 -0.000 -0.000
60 -0.000 0.000 -0.000 -0.000
61 0.000 0.000 -0.000 -0.000
62 0.000 0.000 -0.000 -0.000
63 0.000 0.000 -0.000 -0.000
64 0.000 0.000 -0.000 -0.000
65 0.000 0.000 -0.000 0.000
66 0.000 0.000 -0.000 0.000
67 0.000 -0.000 0.000 0.000
68 -0.000 -0.000 -0.000 -0.000
69 -0.000 -0.000 0.000 -0.000
70 -0.000 0.000 0.000 0.000
71 -0.000 -0.000 0.000 -0.000
72 -0.000 -0.000 0.000 -0.000
73 0.000 0.000 -0.000 0.000
--------------------------------------------------
tot -0.00 0.00 -0.00 -0.00
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 5903.216
User time (sec): 4788.486
System time (sec): 1114.730
Elapsed time (sec): 5907.612
Maximum memory used (kb): 215200.
Average memory used (kb): N/A
Minor page faults: 201657
Major page faults: 0
Voluntary context switches: 3264