iterations/neb1_max2_image02_iter6_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.26 16:09:34
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.661 0.663 0.001- 3 2.77 10 2.77 11 2.77 2 2.77 7 2.77 5 2.77 19 2.79 17 2.80
18 2.80
2 0.411 0.913 0.000- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80
21 2.81
3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.77 14 2.77 26 2.79 19 2.80
25 2.80
4 0.161 0.913 0.001- 6 2.77 12 2.77 9 2.77 8 2.77 3 2.77 2 2.77 26 2.79 23 2.80
32 2.80
5 0.911 0.413 0.001- 7 2.77 6 2.77 8 2.77 1 2.77 16 2.77 10 2.77 20 2.79 18 2.79
24 2.81
6 0.911 0.163 0.001- 4 2.77 9 2.77 5 2.77 8 2.77 7 2.77 13 2.77 29 2.79 24 2.80
32 2.80
7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 3 2.77 13 2.77 25 2.79 18 2.80
29 2.80
8 0.161 0.163 0.001- 16 2.77 15 2.77 2 2.77 4 2.77 6 2.77 5 2.77 23 2.79 24 2.80
22 2.81
9 0.911 0.913 0.001- 13 2.77 6 2.77 12 2.77 10 2.77 11 2.77 4 2.77 28 2.79 30 2.80
32 2.80
10 0.911 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 28 2.80 20 2.80
17 2.80
11 0.661 0.913 0.001- 10 2.77 2 2.77 13 2.77 15 2.77 1 2.77 9 2.77 21 2.80 17 2.80
30 2.80
12 0.161 0.663 0.000- 9 2.77 4 2.77 10 2.77 16 2.77 3 2.77 14 2.78 26 2.79 28 2.80
27 2.80
13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 29 2.80 31 2.80
30 2.80
14 0.411 0.413 0.001- 7 2.77 15 2.77 13 2.77 16 2.77 3 2.77 12 2.78 27 2.79 25 2.79
31 2.81
15 0.411 0.163 0.001- 2 2.77 8 2.77 11 2.77 13 2.77 16 2.77 14 2.77 31 2.80 22 2.80
21 2.80
16 0.161 0.413 0.001- 8 2.77 15 2.77 5 2.77 14 2.77 12 2.77 10 2.78 27 2.79 20 2.79
22 2.81
17 0.744 0.746 0.080- 19 2.77 40 2.77 36 2.77 21 2.77 30 2.77 28 2.77 38 2.77 20 2.77
18 2.77 1 2.80 10 2.80 11 2.80
18 0.745 0.496 0.080- 41 2.75 36 2.76 20 2.77 25 2.77 17 2.77 24 2.77 29 2.77 44 2.78
19 2.78 5 2.79 7 2.80 1 2.80
19 0.495 0.746 0.080- 45 2.76 41 2.77 21 2.77 17 2.77 23 2.77 38 2.77 26 2.78 25 2.78
18 2.78 1 2.79 3 2.80 2 2.80
20 0.995 0.496 0.079- 34 2.75 18 2.77 24 2.77 36 2.77 28 2.77 17 2.77 22 2.77 27 2.77
35 2.78 5 2.79 16 2.79 10 2.80
21 0.495 0.996 0.080- 19 2.77 30 2.77 23 2.77 17 2.77 38 2.77 31 2.77 37 2.77 39 2.77
22 2.77 15 2.80 11 2.80 2 2.81
22 0.245 0.246 0.080- 27 2.76 33 2.76 35 2.76 31 2.77 39 2.77 23 2.77 24 2.77 21 2.77
20 2.77 15 2.80 16 2.81 8 2.81
23 0.245 0.997 0.080- 45 2.75 24 2.76 21 2.77 22 2.77 19 2.77 39 2.78 32 2.78 26 2.78
46 2.78 8 2.79 4 2.80 2 2.80
24 0.995 0.246 0.080- 44 2.76 35 2.76 23 2.76 20 2.77 22 2.77 46 2.77 18 2.77 32 2.78
29 2.78 8 2.80 6 2.80 5 2.81
25 0.495 0.496 0.079- 43 2.75 41 2.77 42 2.77 31 2.77 18 2.77 27 2.77 29 2.77 19 2.78
26 2.78 7 2.79 14 2.79 3 2.80
26 0.244 0.746 0.079- 43 2.75 45 2.77 32 2.77 28 2.77 27 2.77 19 2.78 25 2.78 47 2.78
23 2.78 4 2.79 3 2.79 12 2.79
27 0.245 0.496 0.079- 43 2.76 34 2.76 22 2.76 31 2.77 20 2.77 25 2.77 26 2.77 28 2.77
33 2.78 16 2.79 14 2.79 12 2.80
28 0.995 0.746 0.080- 34 2.76 20 2.77 17 2.77 26 2.77 32 2.77 40 2.77 30 2.77 27 2.77
47 2.78 9 2.79 10 2.80 12 2.80
29 0.745 0.245 0.080- 42 2.75 44 2.77 32 2.77 30 2.77 18 2.77 31 2.77 25 2.77 24 2.78
48 2.78 6 2.79 13 2.80 7 2.80
30 0.744 0.996 0.080- 40 2.76 21 2.77 37 2.77 31 2.77 17 2.77 29 2.77 28 2.77 48 2.77
32 2.77 9 2.80 13 2.80 11 2.80
31 0.495 0.246 0.080- 42 2.76 22 2.77 33 2.77 27 2.77 30 2.77 25 2.77 21 2.77 29 2.77
37 2.78 15 2.80 13 2.80 14 2.81
32 0.995 0.996 0.080- 47 2.76 48 2.77 26 2.77 46 2.77 29 2.77 28 2.77 30 2.77 23 2.78
24 2.78 9 2.80 4 2.80 6 2.80
33 0.329 0.329 0.158- 49 2.75 22 2.76 31 2.77 37 2.77 39 2.77 43 2.77 34 2.77 42 2.78
35 2.78 27 2.78 51 2.79 50 2.81
34 0.078 0.579 0.157- 20 2.75 28 2.76 27 2.76 35 2.77 36 2.77 33 2.77 40 2.78 47 2.78
43 2.78 53 2.79 55 2.80 51 2.81
35 0.078 0.329 0.158- 24 2.76 44 2.76 22 2.76 39 2.77 46 2.77 51 2.77 34 2.77 36 2.77
33 2.78 20 2.78 58 2.81 57 2.81
36 0.828 0.578 0.157- 18 2.76 41 2.76 17 2.77 20 2.77 34 2.77 35 2.77 44 2.77 38 2.78
55 2.78 40 2.78 58 2.81 64 2.81
37 0.578 0.079 0.158- 40 2.77 33 2.77 30 2.77 39 2.77 38 2.77 21 2.77 42 2.77 31 2.78
48 2.78 52 2.80 50 2.80 56 2.80
38 0.578 0.829 0.158- 41 2.77 21 2.77 37 2.77 17 2.77 45 2.77 40 2.77 19 2.77 39 2.77
36 2.78 64 2.80 61 2.80 56 2.81
39 0.328 0.079 0.158- 45 2.76 35 2.77 22 2.77 37 2.77 33 2.77 46 2.77 21 2.77 38 2.77
23 2.78 50 2.80 61 2.80 57 2.81
40 0.828 0.830 0.157- 30 2.76 48 2.77 37 2.77 17 2.77 28 2.77 47 2.77 38 2.77 55 2.78
34 2.78 36 2.78 54 2.81 56 2.81
41 0.579 0.579 0.157- 18 2.75 36 2.76 62 2.76 19 2.77 25 2.77 38 2.77 42 2.77 43 2.78
44 2.78 60 2.79 45 2.80 64 2.82
42 0.579 0.328 0.157- 29 2.75 31 2.76 48 2.76 44 2.77 25 2.77 37 2.77 41 2.77 33 2.78
49 2.78 43 2.78 60 2.80 52 2.82
43 0.328 0.579 0.156- 25 2.75 26 2.75 27 2.76 47 2.77 33 2.77 41 2.78 34 2.78 45 2.78
42 2.78 62 2.79 53 2.79 49 2.80
44 0.830 0.327 0.157- 46 2.75 24 2.76 35 2.76 48 2.76 29 2.77 42 2.77 36 2.77 18 2.78
60 2.78 41 2.78 58 2.80 59 2.81
45 0.327 0.831 0.157- 23 2.75 46 2.76 62 2.76 39 2.76 19 2.76 26 2.77 47 2.77 38 2.77
43 2.78 41 2.80 63 2.82 61 2.82
46 0.078 0.079 0.158- 44 2.75 45 2.76 35 2.77 32 2.77 48 2.77 39 2.77 47 2.77 24 2.77
23 2.78 63 2.80 57 2.80 59 2.81
47 0.078 0.829 0.158- 53 2.76 32 2.76 48 2.77 45 2.77 40 2.77 46 2.77 43 2.77 28 2.78
26 2.78 34 2.78 63 2.81 54 2.81
48 0.829 0.079 0.158- 42 2.76 44 2.76 40 2.77 47 2.77 32 2.77 46 2.77 30 2.77 37 2.78
29 2.78 52 2.80 54 2.80 59 2.80
49 0.412 0.411 0.235- 66 2.74 33 2.75 52 2.77 50 2.78 42 2.78 53 2.79 60 2.80 51 2.80
43 2.80 62 2.82
50 0.412 0.161 0.237- 61 2.75 56 2.76 57 2.77 49 2.78 52 2.78 51 2.79 39 2.80 37 2.80
33 2.81
51 0.159 0.412 0.236- 58 2.75 57 2.76 35 2.77 55 2.78 50 2.79 33 2.79 53 2.80 49 2.80
34 2.81
52 0.662 0.161 0.237- 54 2.76 56 2.77 59 2.77 49 2.77 50 2.78 60 2.79 48 2.80 37 2.80
42 2.82
53 0.161 0.663 0.235- 47 2.76 54 2.77 63 2.77 68 2.77 34 2.79 55 2.79 49 2.79 43 2.79
62 2.80 51 2.80
54 0.911 0.912 0.237- 52 2.76 53 2.77 59 2.77 56 2.77 55 2.77 63 2.78 48 2.80 40 2.81
47 2.81
55 0.910 0.663 0.236- 64 2.75 56 2.76 54 2.77 58 2.78 40 2.78 36 2.78 51 2.78 53 2.79
34 2.80
56 0.661 0.912 0.237- 55 2.76 50 2.76 52 2.77 61 2.77 64 2.77 54 2.77 37 2.80 38 2.81
40 2.81
57 0.161 0.161 0.237- 63 2.76 51 2.76 61 2.76 59 2.77 50 2.77 58 2.77 46 2.80 39 2.81
35 2.81
58 0.911 0.412 0.237- 60 2.74 51 2.75 59 2.77 64 2.77 57 2.77 55 2.78 44 2.80 35 2.81
36 2.81
59 0.912 0.162 0.237- 60 2.76 63 2.76 57 2.77 54 2.77 52 2.77 58 2.77 48 2.80 46 2.81
44 2.81
60 0.664 0.412 0.236- 58 2.74 59 2.76 64 2.77 44 2.78 52 2.79 41 2.79 49 2.80 42 2.80
62 2.80
61 0.411 0.913 0.237- 62 2.74 50 2.75 57 2.76 56 2.77 63 2.77 64 2.78 39 2.80 38 2.80
45 2.82
62 0.412 0.665 0.234- 66 2.17 61 2.74 64 2.75 45 2.76 41 2.76 63 2.76 43 2.79 53 2.80
60 2.80 49 2.82
63 0.161 0.913 0.237- 57 2.76 62 2.76 59 2.76 61 2.77 53 2.77 54 2.78 46 2.80 47 2.81
45 2.82
64 0.662 0.662 0.237- 62 2.75 55 2.75 56 2.77 60 2.77 58 2.77 61 2.78 38 2.80 36 2.81
41 2.82
65 0.553 0.389 0.322- 69 1.22 66 1.80
66 0.452 0.564 0.301- 69 1.07 65 1.80 62 2.17 49 2.74
67 0.251 0.502 0.328- 70 0.98 68 1.58
68 0.104 0.638 0.326- 70 0.97 67 1.58 53 2.77
69 0.441 0.497 0.325- 66 1.07 65 1.22
70 0.152 0.539 0.320- 68 0.97 67 0.98
71 0.601 0.377 0.376-
72 0.322 0.511 0.396-
73 0.476 0.421 0.403-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6660
direct lattice vectors reciprocal lattice vectors
11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000
0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550
length of vectors
11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660857110 0.663120870 0.000668360
0.411074010 0.913082500 0.000482490
0.411067950 0.663172120 0.000658870
0.160841570 0.913180240 0.000809050
0.910876120 0.412962830 0.000726970
0.911247850 0.162769490 0.001014090
0.661153770 0.412942940 0.000758750
0.161165120 0.163076300 0.000776240
0.910857580 0.913072060 0.000933390
0.910609260 0.663200190 0.000541690
0.660880850 0.912962880 0.000708260
0.160810900 0.663159440 0.000491390
0.661137680 0.162662650 0.000880440
0.411245050 0.412792550 0.000633990
0.411095240 0.162858710 0.000940210
0.161043820 0.412823350 0.000670450
0.744478790 0.745945650 0.079767090
0.744929960 0.495648380 0.079722790
0.494642370 0.746244250 0.079611270
0.994530600 0.495872060 0.079459760
0.494754440 0.995823560 0.079923220
0.245081380 0.246224220 0.080086110
0.244713140 0.996522140 0.079602590
0.995290100 0.245763560 0.079936600
0.494874940 0.495739080 0.079459440
0.244375450 0.746022030 0.079419860
0.244761640 0.495652740 0.079352180
0.994514150 0.745787080 0.079594530
0.745028790 0.245450050 0.079820190
0.744419890 0.995859710 0.080028330
0.494664530 0.245863270 0.079938220
0.994807240 0.995628700 0.080179910
0.328629000 0.328901700 0.157775130
0.077823980 0.578598730 0.156713550
0.078245010 0.328630280 0.157636970
0.828101730 0.578298610 0.157327440
0.578056950 0.078850590 0.157906880
0.578044380 0.828938750 0.157706020
0.327972050 0.079340060 0.157802630
0.827803180 0.829552160 0.157478390
0.578961010 0.578667490 0.157023490
0.579473400 0.328217070 0.157122760
0.328291220 0.579266250 0.156489090
0.829589940 0.327497900 0.157455400
0.327000820 0.831010260 0.156841440
0.078105280 0.079147970 0.157898250
0.078008690 0.829173120 0.157594530
0.828505160 0.078659640 0.157947520
0.411986150 0.410946350 0.235098580
0.411627850 0.160797520 0.237148230
0.159381960 0.411716820 0.235980750
0.662060550 0.161208550 0.236890920
0.161016420 0.663034570 0.235033750
0.911017180 0.912188490 0.237162160
0.909593610 0.662873840 0.235557200
0.661295890 0.912084440 0.237085910
0.161271460 0.161467870 0.237166750
0.911125810 0.411737940 0.236837610
0.911721020 0.161508090 0.237289650
0.663786780 0.411605120 0.235806420
0.411370310 0.912804600 0.236914690
0.411994630 0.665333540 0.234379280
0.161423170 0.912772680 0.236958790
0.661623200 0.662344340 0.236864800
0.552530440 0.388812910 0.321734530
0.451661130 0.564483950 0.301165180
0.250559100 0.501501930 0.327558840
0.103581940 0.638392530 0.326353870
0.441072090 0.496705640 0.324994720
0.151997000 0.538694180 0.320396370
0.600567450 0.376608300 0.376291760
0.321767640 0.510890000 0.396033330
0.475688270 0.421169040 0.402761070
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065515 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716666 0.034716666 0.034420550
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 -0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970586
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000
0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550
length of vectors
11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006552 -0.01735833 0.00000000 0.222
0.03006552 0.01735833 0.00000000 0.222
0.00000000 0.03471667 0.00000000 0.222
-0.03006552 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 -0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.66085711 0.66312087 0.00066836
0.41107401 0.91308250 0.00048249
0.41106795 0.66317212 0.00065887
0.16084157 0.91318024 0.00080905
0.91087612 0.41296283 0.00072697
0.91124785 0.16276949 0.00101409
0.66115377 0.41294294 0.00075875
0.16116512 0.16307630 0.00077624
0.91085758 0.91307206 0.00093339
0.91060926 0.66320019 0.00054169
0.66088085 0.91296288 0.00070826
0.16081090 0.66315944 0.00049139
0.66113768 0.16266265 0.00088044
0.41124505 0.41279255 0.00063399
0.41109524 0.16285871 0.00094021
0.16104382 0.41282335 0.00067045
0.74447879 0.74594565 0.07976709
0.74492996 0.49564838 0.07972279
0.49464237 0.74624425 0.07961127
0.99453060 0.49587206 0.07945976
0.49475444 0.99582356 0.07992322
0.24508138 0.24622422 0.08008611
0.24471314 0.99652214 0.07960259
0.99529010 0.24576356 0.07993660
0.49487494 0.49573908 0.07945944
0.24437545 0.74602203 0.07941986
0.24476164 0.49565274 0.07935218
0.99451415 0.74578708 0.07959453
0.74502879 0.24545005 0.07982019
0.74441989 0.99585971 0.08002833
0.49466453 0.24586327 0.07993822
0.99480724 0.99562870 0.08017991
0.32862900 0.32890170 0.15777513
0.07782398 0.57859873 0.15671355
0.07824501 0.32863028 0.15763697
0.82810173 0.57829861 0.15732744
0.57805695 0.07885059 0.15790688
0.57804438 0.82893875 0.15770602
0.32797205 0.07934006 0.15780263
0.82780318 0.82955216 0.15747839
0.57896101 0.57866749 0.15702349
0.57947340 0.32821707 0.15712276
0.32829122 0.57926625 0.15648909
0.82958994 0.32749790 0.15745540
0.32700082 0.83101026 0.15684144
0.07810528 0.07914797 0.15789825
0.07800869 0.82917312 0.15759453
0.82850516 0.07865964 0.15794752
0.41198615 0.41094635 0.23509858
0.41162785 0.16079752 0.23714823
0.15938196 0.41171682 0.23598075
0.66206055 0.16120855 0.23689092
0.16101642 0.66303457 0.23503375
0.91101718 0.91218849 0.23716216
0.90959361 0.66287384 0.23555720
0.66129589 0.91208444 0.23708591
0.16127146 0.16146787 0.23716675
0.91112581 0.41173794 0.23683761
0.91172102 0.16150809 0.23728965
0.66378678 0.41160512 0.23580642
0.41137031 0.91280460 0.23691469
0.41199463 0.66533354 0.23437928
0.16142317 0.91277268 0.23695879
0.66162320 0.66234434 0.23686480
0.55253044 0.38881291 0.32173453
0.45166113 0.56448395 0.30116518
0.25055910 0.50150193 0.32755884
0.10358194 0.63839253 0.32635387
0.44107209 0.49670564 0.32499472
0.15199700 0.53869418 0.32039637
0.60056745 0.37660830 0.37629176
0.32176764 0.51089000 0.39603333
0.47568827 0.42116904 0.40276107
position of ions in cartesian coordinates (Angst):
11.00283297 6.36697920 0.01941747
9.61916256 8.76699490 0.01401750
8.23372987 6.36747128 0.01914176
6.84540256 8.76793335 0.02350485
12.38803011 3.96507766 0.02112023
11.00521736 1.56283719 0.02946176
9.61927336 3.96488669 0.02204352
2.69082661 1.56578304 0.02255164
15.16015469 8.76689466 0.02711723
13.77224957 6.36774079 0.01573740
12.38808268 8.76584636 0.02057666
5.45908491 6.36734953 0.01427606
8.23167889 1.56181136 0.02557891
6.84772692 3.96344271 0.01841894
5.46057043 1.56369384 0.02731537
4.07394187 3.96373844 0.01947819
12.38907307 7.16222434 2.31742635
11.00656493 4.75898598 2.31613933
9.62081716 7.16509136 2.31289940
13.77510200 4.76113365 2.30849767
11.00558991 9.56143620 2.32196230
4.08212399 2.36413082 2.32669465
8.23727979 9.56814364 2.31264723
12.39705872 2.35970778 2.32235102
8.23473295 4.75985684 2.30848837
6.84490121 7.16295771 2.30733848
5.46127341 4.75902784 2.30537221
15.16031085 7.16070183 2.31241306
9.62069891 2.35669760 2.31896903
13.77380595 9.56178329 2.32501600
6.84722628 2.36066515 2.32239809
16.54854464 9.55956524 2.32941977
5.46672644 3.15796166 4.58374805
4.07025930 5.55543679 4.55290659
2.68923981 3.15535561 4.57973417
12.38684931 5.55255518 4.57074158
6.84596332 0.75708681 4.58757571
11.00389959 7.95908561 4.58174024
4.07601062 0.76178648 4.58454699
13.77635061 7.96497529 4.57512704
9.62669615 5.55609699 4.56191110
8.24401778 3.15138816 4.56479513
6.85086468 5.56184601 4.54638549
11.01304794 3.14448302 4.57445912
8.23208829 7.97897529 4.55662211
1.30469811 0.75994212 4.58732498
5.46135358 7.96133593 4.57850119
9.62159883 0.75525340 4.58875640
6.84570910 3.94571635 6.83018076
5.45504933 1.54390325 6.88972804
4.04938300 3.95311405 6.85580993
8.23384992 1.54784977 6.88225256
5.46067128 6.36615058 6.82829730
15.15702614 8.75841103 6.89013274
13.75918005 6.36460733 6.84350478
12.38781460 8.75741199 6.88791749
2.68308934 1.55033964 6.89026609
12.38400828 3.95331683 6.88070378
11.00347085 1.55072581 6.89383663
9.64104914 3.95204156 6.85074522
9.62090708 8.76432663 6.88294314
8.25598560 6.38822423 6.80928336
6.84959142 8.76402015 6.88422435
11.00702188 6.35952332 6.88149372
8.28121386 3.73320132 9.34716406
8.13670949 5.41991322 8.74957484
5.55797395 4.81518906 9.51637431
4.68729910 6.12954914 9.48136703
7.64358426 4.76913730 9.44188044
4.67139924 5.17229180 9.30828729
8.74613971 3.61601832 10.93218318
6.39949814 4.90532895 11.50572340
7.60863704 4.04386988 11.70118047
--------------------------------------------------------------------------------------------------------
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 4618 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8992
total energy-change (2. order) : 0.4221898E+04 (-0.2537898E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem
Tr[quadrupol] -14406.872619
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005127 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741957
Ewald energy TEWEN = 352972.09881820
-Hartree energ DENC = -403467.72486718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.29224778
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00252621
eigenvalues EBANDS = 2476.77427901
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4221.89792820 eV
energy without entropy = 4221.90045441 energy(sigma->0) = 4221.89877027
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11032
total energy-change (2. order) :-0.4324474E+04 (-0.3922083E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem
Tr[quadrupol] -14406.872619
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005127 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741957
Ewald energy TEWEN = 352972.09881820
-Hartree energ DENC = -403467.72486718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.29224778
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00383365
eigenvalues EBANDS = -1847.69889338
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.57655163 eV
energy without entropy = -102.57271798 energy(sigma->0) = -102.57527375
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10240
total energy-change (2. order) :-0.3228729E+03 (-0.3013824E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem
Tr[quadrupol] -14406.872619
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005127 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741957
Ewald energy TEWEN = 352972.09881820
-Hartree energ DENC = -403467.72486718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.29224778
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01045556
eigenvalues EBANDS = -2170.58603296
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.44940201 eV
energy without entropy = -425.45985757 energy(sigma->0) = -425.45288719
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10592
total energy-change (2. order) :-0.8564873E+01 (-0.8457880E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem
Tr[quadrupol] -14406.872619
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005127 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741957
Ewald energy TEWEN = 352972.09881820
-Hartree energ DENC = -403467.72486718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.29224778
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01088614
eigenvalues EBANDS = -2179.15133679
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.01427526 eV
energy without entropy = -434.02516140 energy(sigma->0) = -434.01790397
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11224
total energy-change (2. order) :-0.3079354E+00 (-0.3072069E+00)
number of electron 674.0000009 magnetization 69.8662148
augmentation part 188.2244115 magnetization 53.6446969
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem
Tr[quadrupol] -14406.872619
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005127 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99203E+01 rms(broyden)= 0.99199E+01
rms(prec ) = 0.99989E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741957
Ewald energy TEWEN = 352972.09881820
-Hartree energ DENC = -403467.72486718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.29224778
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01088816
eigenvalues EBANDS = -2179.45927419
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.32221064 eV
energy without entropy = -434.33309880 energy(sigma->0) = -434.32584003
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9694
total energy-change (2. order) : 0.4337270E+02 (-0.1109207E+02)
number of electron 674.0000009 magnetization 67.4755940
augmentation part 199.8420888 magnetization 51.4290170
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.975911 electrons x Angstroem
Tr[quadrupol] -14393.168899
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.027863 eV
added-field ion interaction 11.109274 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75969E+01 rms(broyden)= 0.75958E+01
rms(prec ) = 0.82957E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8162
0.8162
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.73370351
Ewald energy TEWEN = 352972.09881820
-Hartree energ DENC = -402609.50014715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.56993762
PAW double counting = 52023.80082411 -50315.78679140
entropy T*S EENTRO = -0.00313466
eigenvalues EBANDS = -2919.81335869
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.94951514 eV
energy without entropy = -390.94638048 energy(sigma->0) = -390.94847025
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11518
total energy-change (2. order) :-0.4514271E+03 (-0.4561086E+02)
number of electron 674.0000008 magnetization 66.0789893
augmentation part 181.0895504 magnetization 45.9014183
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -7.005309 electrons x Angstroem
Tr[quadrupol] -14403.338929
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.435698 eV
added-field ion interaction -309.659038 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15137E+02 rms(broyden)= 0.15137E+02
rms(prec ) = 0.20704E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5456
0.9591 0.1320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1042.55755630
Ewald energy TEWEN = 352972.09881820
-Hartree energ DENC = -403448.82475765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.64268808
PAW double counting = 55330.60561645 -53649.39199701
entropy T*S EENTRO = -0.00239766
eigenvalues EBANDS = -2175.01277424
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.37661421 eV
energy without entropy = -842.37421655 energy(sigma->0) = -842.37581499
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9950
total energy-change (2. order) : 0.3547349E+03 (-0.1073175E+02)
number of electron 674.0000009 magnetization 62.8159610
augmentation part 194.7293123 magnetization 51.7776766
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 1.357688 electrons x Angstroem
Tr[quadrupol] -14410.964279
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.053927 eV
added-field ion interaction 55.963673 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88954E+01 rms(broyden)= 0.88950E+01
rms(prec ) = 0.10026E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6017
1.3332 0.3227 0.1493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1409.56203830
Ewald energy TEWEN = 352972.09881820
-Hartree energ DENC = -403274.87355259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.03367098
PAW double counting = 57091.26237974 -55432.89044503
entropy T*S EENTRO = 0.01277426
eigenvalues EBANDS = -2337.79800278
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -487.64168560 eV
energy without entropy = -487.65445987 energy(sigma->0) = -487.64594369
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10214
total energy-change (2. order) : 0.7123152E+02 (-0.7273507E+01)
number of electron 674.0000009 magnetization 59.5295292
augmentation part 200.0780381 magnetization 50.4652654
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.619751 electrons x Angstroem
Tr[quadrupol] -14386.443725
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011237 eV
added-field ion interaction -29.244270 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60227E+01 rms(broyden)= 0.60225E+01
rms(prec ) = 0.82514E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7223
1.7691 0.6704 0.3322 0.1175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.39678524
Ewald energy TEWEN = 352972.09881820
-Hartree energ DENC = -402535.04223434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.22451139
PAW double counting = 60213.44660586 -58589.72909420
entropy T*S EENTRO = -0.00299150
eigenvalues EBANDS = -2892.75319577
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.41016180 eV
energy without entropy = -416.40717030 energy(sigma->0) = -416.40916463
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10273
total energy-change (2. order) : 0.4921700E+02 (-0.3414305E+01)
number of electron 674.0000009 magnetization 57.2497584
augmentation part 200.0776751 magnetization 41.4474707
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -1.707764 electrons x Angstroem
Tr[quadrupol] -14414.990053
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.085323 eV
added-field ion interaction -55.107741 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29053E+01 rms(broyden)= 0.29052E+01
rms(prec ) = 0.38204E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7300
1.9249 0.6437 0.6437 0.3184 0.1194
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1298.45922846
Ewald energy TEWEN = 352972.09881820
-Hartree energ DENC = -403190.86279163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.00991976
PAW double counting = 61270.11317602 -59643.93776902
entropy T*S EENTRO = 0.01145637
eigenvalues EBANDS = -2170.03583683
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -367.19316536 eV
energy without entropy = -367.20462173 energy(sigma->0) = -367.19698415
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10364
total energy-change (2. order) :-0.9888601E+01 (-0.1550511E+01)
number of electron 674.0000009 magnetization 56.0717260
augmentation part 201.1107229 magnetization 39.0804346
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.193929 electrons x Angstroem
Tr[quadrupol] -14416.957188
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001100 eV
added-field ion interaction 7.415120 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34765E+01 rms(broyden)= 0.34756E+01
rms(prec ) = 0.45944E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7167
2.1705 0.6564 0.5266 0.5266 0.3004 0.1196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.06631208
Ewald energy TEWEN = 352972.09881820
-Hartree energ DENC = -403170.04806462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.86720944
PAW double counting = 61939.38091290 -60318.87421387
entropy T*S EENTRO = -0.00225152
eigenvalues EBANDS = -2253.52112215
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.08176622 eV
energy without entropy = -377.07951470 energy(sigma->0) = -377.08101571
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9982
total energy-change (2. order) : 0.6487013E+01 (-0.4595427E+00)
number of electron 674.0000009 magnetization 54.8760819
augmentation part 201.0626381 magnetization 40.0322298
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.424716 electrons x Angstroem
Tr[quadrupol] -14411.183362
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005277 eV
added-field ion interaction 17.506714 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21148E+01 rms(broyden)= 0.21146E+01
rms(prec ) = 0.25426E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6858
2.0832 0.5897 0.5897 0.5639 0.5639 0.1195 0.2909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.15372957
Ewald energy TEWEN = 352972.09881820
-Hartree energ DENC = -403064.87147357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.11987617
PAW double counting = 62374.31393875 -60758.79617345
entropy T*S EENTRO = -0.01581016
eigenvalues EBANDS = -2356.54829175
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -370.59475293 eV
energy without entropy = -370.57894278 energy(sigma->0) = -370.58948288
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10165
total energy-change (2. order) : 0.1487967E+01 (-0.1547050E+00)
number of electron 674.0000009 magnetization 54.0349510
augmentation part 201.0065820 magnetization 38.7423307
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.510817 electrons x Angstroem
Tr[quadrupol] -14408.075795
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007634 eV
added-field ion interaction 22.579894 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15105E+01 rms(broyden)= 0.15105E+01
rms(prec ) = 0.17455E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6495
2.0682 0.6774 0.6774 0.5155 0.5155 0.1195 0.3111 0.3111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.22455323
Ewald energy TEWEN = 352972.09881820
-Hartree energ DENC = -403004.63920741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.86405736
PAW double counting = 62152.56949360 -60534.07582451
entropy T*S EENTRO = -0.01351011
eigenvalues EBANDS = -2423.08579969
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.10678601 eV
energy without entropy = -369.09327590 energy(sigma->0) = -369.10228264
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10200
total energy-change (2. order) :-0.2212742E+01 (-0.9494759E-01)
number of electron 674.0000009 magnetization 50.9376606
augmentation part 200.9333193 magnetization 35.0042826
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.529869 electrons x Angstroem
Tr[quadrupol] -14406.048214
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008214 eV
added-field ion interaction 17.098303 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12245E+01 rms(broyden)= 0.12245E+01
rms(prec ) = 0.13469E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6987
2.0996 1.0177 1.0177 0.5727 0.4867 0.4867 0.2976 0.1195 0.1902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.74238186
Ewald energy TEWEN = 352972.09881820
-Hartree energ DENC = -402977.18497123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.40531966
PAW double counting = 62116.83560888 -60497.58090312
entropy T*S EENTRO = -0.00852426
eigenvalues EBANDS = -2445.57789084
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.31952754 eV
energy without entropy = -371.31100328 energy(sigma->0) = -371.31668612
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11954
total energy-change (2. order) :-0.1016006E+02 (-0.3011087E+00)
number of electron 674.0000009 magnetization 48.4715399
augmentation part 200.9162630 magnetization 33.2752796
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.497146 electrons x Angstroem
Tr[quadrupol] -14401.307889
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007231 eV
added-field ion interaction 29.392089 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15209E+01 rms(broyden)= 0.15208E+01
rms(prec ) = 0.18647E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7221
2.0903 1.1569 1.1569 0.6982 0.5526 0.5526 0.4104 0.1195 0.2874 0.1964
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1383.03715084
Ewald energy TEWEN = 352972.09881820
-Hartree energ DENC = -402900.04742491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.48708535
PAW double counting = 62246.94649970 -60628.31115618
entropy T*S EENTRO = -0.01017382
eigenvalues EBANDS = -2537.63101723
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.47958473 eV
energy without entropy = -381.46941091 energy(sigma->0) = -381.47619345
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11514
total energy-change (2. order) :-0.6132723E+01 (-0.2402850E+00)
number of electron 674.0000009 magnetization 47.0186850
augmentation part 200.4319228 magnetization 31.9564024
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.329786 electrons x Angstroem
Tr[quadrupol] -14402.889948
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003182 eV
added-field ion interaction 22.449352 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14707E+01 rms(broyden)= 0.14707E+01
rms(prec ) = 0.18744E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7081
2.0231 1.1495 1.1495 0.9460 0.5951 0.5951 0.1195 0.3581 0.3581 0.3043
0.1905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.09846286
Ewald energy TEWEN = 352972.09881820
-Hartree energ DENC = -402967.92236475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.04501081
PAW double counting = 62241.04793381 -60620.57192232
entropy T*S EENTRO = -0.00770577
eigenvalues EBANDS = -2467.35117422
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.61230807 eV
energy without entropy = -387.60460230 energy(sigma->0) = -387.60973948
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10721
total energy-change (2. order) :-0.8534172E+00 (-0.1096266E+00)
number of electron 674.0000009 magnetization 45.0648324
augmentation part 200.1169392 magnetization 30.0370146
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.279173 electrons x Angstroem
Tr[quadrupol] -14405.237976
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002280 eV
added-field ion interaction 12.340418 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90924E+00 rms(broyden)= 0.90922E+00
rms(prec ) = 0.11224E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7316
1.9273 1.9273 0.9116 0.9116 0.6384 0.6384 0.4940 0.4940 0.1195 0.2938
0.2347 0.1886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.99043053
Ewald energy TEWEN = 352972.09881820
-Hartree energ DENC = -403036.88948117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.30200052
PAW double counting = 62172.57873630 -60550.58019544
entropy T*S EENTRO = -0.00740891
eigenvalues EBANDS = -2389.90925860
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.46572525 eV
energy without entropy = -388.45831634 energy(sigma->0) = -388.46325562
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10751
total energy-change (2. order) :-0.3062987E+01 (-0.8121223E-01)
number of electron 674.0000009 magnetization 43.8227222
augmentation part 200.0930202 magnetization 29.6965890
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.237315 electrons x Angstroem
Tr[quadrupol] -14406.296787
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001648 eV
added-field ion interaction 12.614310 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71698E+00 rms(broyden)= 0.71696E+00
rms(prec ) = 0.81773E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7212
2.0562 2.0562 0.9923 0.6814 0.6814 0.7543 0.5028 0.5028 0.1195 0.3150
0.2889 0.2366 0.1883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.26495505
Ewald energy TEWEN = 352972.09881820
-Hartree energ DENC = -403053.20536485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.89375310
PAW double counting = 62098.45792942 -60476.23212591
entropy T*S EENTRO = -0.00375557
eigenvalues EBANDS = -2374.75355542
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.52871266 eV
energy without entropy = -391.52495709 energy(sigma->0) = -391.52746081
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10179
total energy-change (2. order) :-0.1743907E+01 (-0.2347056E-01)
number of electron 674.0000009 magnetization 42.4524146
augmentation part 200.2010321 magnetization 28.8177029
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.264924 electrons x Angstroem
Tr[quadrupol] -14405.779467
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002053 eV
added-field ion interaction 15.662743 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67208E+00 rms(broyden)= 0.67208E+00
rms(prec ) = 0.77452E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7216
2.2801 1.9126 0.7810 0.7810 0.8740 0.8740 0.5416 0.5416 0.1195 0.3407
0.3407 0.2965 0.2301 0.1886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.31298238
Ewald energy TEWEN = 352972.09881820
-Hartree energ DENC = -403034.78364028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.37781506
PAW double counting = 62069.35142051 -60447.45836938
entropy T*S EENTRO = -0.00913372
eigenvalues EBANDS = -2396.11314593
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.27261984 eV
energy without entropy = -393.26348612 energy(sigma->0) = -393.26957527
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10552
total energy-change (2. order) :-0.1295435E+01 (-0.1973188E-01)
number of electron 674.0000009 magnetization 40.0733399
augmentation part 200.2777192 magnetization 27.0061107
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.312900 electrons x Angstroem
Tr[quadrupol] -14405.422748
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002864 eV
added-field ion interaction 18.499140 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67874E+00 rms(broyden)= 0.67874E+00
rms(prec ) = 0.77867E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7378
2.4528 1.9031 1.0020 1.0020 0.8197 0.8197 0.5813 0.5813 0.4141 0.4141
0.1195 0.2941 0.2570 0.1884 0.2180
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.14856862
Ewald energy TEWEN = 352972.09881820
-Hartree energ DENC = -403021.77507288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.40038916
PAW double counting = 62039.21814050 -60417.46181169
entropy T*S EENTRO = -0.01125925
eigenvalues EBANDS = -2412.13646077
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.56805479 eV
energy without entropy = -394.55679555 energy(sigma->0) = -394.56430171
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11669
total energy-change (2. order) :-0.2106942E+01 (-0.4944345E-01)
number of electron 674.0000009 magnetization 36.6155980
augmentation part 200.3329990 magnetization 24.4522454
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.355250 electrons x Angstroem
Tr[quadrupol] -14405.285529
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003692 eV
added-field ion interaction 19.943052 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65584E+00 rms(broyden)= 0.65583E+00
rms(prec ) = 0.74298E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8042
2.5287 2.5287 1.3450 1.3450 0.7060 0.7060 0.5629 0.5629 0.6490 0.5504
0.1195 0.3375 0.2937 0.2367 0.1883 0.2064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.59165268
Ewald energy TEWEN = 352972.09881820
-Hartree energ DENC = -403014.47902981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.91782720
PAW double counting = 61977.70007467 -60355.81337997
entropy T*S EENTRO = -0.01215544
eigenvalues EBANDS = -2421.62943783
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.67499699 eV
energy without entropy = -396.66284155 energy(sigma->0) = -396.67094518
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12602
total energy-change (2. order) :-0.3332220E+01 (-0.9521875E-01)
number of electron 674.0000009 magnetization 32.6897236
augmentation part 200.2783533 magnetization 21.7470830
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.273933 electrons x Angstroem
Tr[quadrupol] -14406.190592
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002195 eV
added-field ion interaction 15.378063 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59797E+00 rms(broyden)= 0.59797E+00
rms(prec ) = 0.67134E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8647
3.6359 2.4273 1.4919 1.4919 0.7447 0.7447 0.7284 0.5577 0.5577 0.5020
0.4580 0.1195 0.3160 0.2935 0.2365 0.1885 0.2049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.02816043
Ewald energy TEWEN = 352972.09881820
-Hartree energ DENC = -403032.68184777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.51789725
PAW double counting = 61873.90609779 -60251.19270274
entropy T*S EENTRO = -0.01367698
eigenvalues EBANDS = -2400.62059613
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.00721664 eV
energy without entropy = -399.99353966 energy(sigma->0) = -400.00265765
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12996
total energy-change (2. order) :-0.3604227E+01 (-0.1100614E+00)
number of electron 674.0000009 magnetization 27.9759371
augmentation part 200.1458913 magnetization 18.4368401
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.151651 electrons x Angstroem
Tr[quadrupol] -14407.770177
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000673 eV
added-field ion interaction 7.608457 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50050E+00 rms(broyden)= 0.50049E+00
rms(prec ) = 0.53411E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9116
4.7120 2.3747 1.6084 1.6084 0.7681 0.7681 0.6691 0.6691 0.5623 0.5623
0.4388 0.1195 0.3531 0.2928 0.2757 0.2342 0.1885 0.2034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.26007703
Ewald energy TEWEN = 352972.09881820
-Hartree energ DENC = -403062.99568748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.80836067
PAW double counting = 61777.71325018 -60154.17469485
entropy T*S EENTRO = -0.01393324
eigenvalues EBANDS = -2364.25826771
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.61144389 eV
energy without entropy = -403.59751065 energy(sigma->0) = -403.60679947
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13092
total energy-change (2. order) :-0.3641992E+01 (-0.1180564E+00)
number of electron 674.0000009 magnetization 24.8768313
augmentation part 200.0034605 magnetization 17.1653658
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.017605 electrons x Angstroem
Tr[quadrupol] -14409.775995
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000009 eV
added-field ion interaction -0.725655 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45387E+00 rms(broyden)= 0.45386E+00
rms(prec ) = 0.47003E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9298
5.4219 2.4122 1.6717 1.6717 0.7786 0.7786 0.6658 0.6658 0.5679 0.5679
0.4300 0.4300 0.1195 0.3222 0.2951 0.1885 0.2418 0.2331 0.2035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.92662838
Ewald energy TEWEN = 352972.09881820
-Hartree energ DENC = -403095.52159653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.91579868
PAW double counting = 61710.36760554 -60086.42926585
entropy T*S EENTRO = -0.02390388
eigenvalues EBANDS = -2324.53815343
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.25343558 eV
energy without entropy = -407.22953169 energy(sigma->0) = -407.24546762
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11899
total energy-change (2. order) :-0.1959385E+01 (-0.4236090E-01)
number of electron 674.0000009 magnetization 22.7768345
augmentation part 199.9537885 magnetization 16.4780111
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.157349 electrons x Angstroem
Tr[quadrupol] -14411.207412
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000724 eV
added-field ion interaction -5.077483 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47333E+00 rms(broyden)= 0.47332E+00
rms(prec ) = 0.48869E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9075
5.6652 2.4461 1.6897 1.6897 0.7835 0.7835 0.5721 0.5721 0.6463 0.6463
0.4373 0.4373 0.1195 0.3301 0.2960 0.2582 0.2353 0.1885 0.2039 0.1496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.57408545
Ewald energy TEWEN = 352972.09881820
-Hartree energ DENC = -403113.01307510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.28251891
PAW double counting = 61665.22439610 -60041.12683930
entropy T*S EENTRO = -0.02887962
eigenvalues EBANDS = -2303.17447805
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.21282010 eV
energy without entropy = -409.18394048 energy(sigma->0) = -409.20319356
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11162
total energy-change (2. order) :-0.7964766E+00 (-0.1616067E-01)
number of electron 674.0000009 magnetization 22.5478281
augmentation part 199.9365401 magnetization 17.2480925
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.254106 electrons x Angstroem
Tr[quadrupol] -14412.235375
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001889 eV
added-field ion interaction -5.925257 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46897E+00 rms(broyden)= 0.46897E+00
rms(prec ) = 0.47837E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8774
5.5483 2.4241 1.6763 1.6763 0.7820 0.7820 0.5709 0.5709 0.6461 0.6461
0.4925 0.4925 0.3016 0.1195 0.3349 0.2950 0.2651 0.2356 0.1885 0.2038
0.1734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.72514687
Ewald energy TEWEN = 352972.09881820
-Hartree energ DENC = -403124.36779597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.63634141
PAW double counting = 61626.78029464 -60002.51316858
entropy T*S EENTRO = -0.03018370
eigenvalues EBANDS = -2291.28938292
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.00929673 eV
energy without entropy = -409.97911303 energy(sigma->0) = -409.99923550
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10850
total energy-change (2. order) :-0.7988019E-01 (-0.1279822E-02)
number of electron 674.0000009 magnetization 24.6081549
augmentation part 199.9346296 magnetization 19.4299019
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.263209 electrons x Angstroem
Tr[quadrupol] -14412.406720
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002027 eV
added-field ion interaction -4.566884 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46908E+00 rms(broyden)= 0.46908E+00
rms(prec ) = 0.47817E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8905
5.4563 2.3885 1.6528 1.6528 1.2041 0.7850 0.7850 0.5683 0.5683 0.6224
0.6224 0.5948 0.5948 0.1195 0.3545 0.2998 0.2919 0.2430 0.2340 0.1885
0.2034 0.1614
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.08338170
Ewald energy TEWEN = 352972.09881820
-Hartree energ DENC = -403125.63556429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.56767539
PAW double counting = 61623.02279198 -59998.74104148
entropy T*S EENTRO = -0.03015712
eigenvalues EBANDS = -2291.40571463
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.08917693 eV
energy without entropy = -410.05901981 energy(sigma->0) = -410.07912455
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11408
total energy-change (2. order) : 0.4285073E+00 (-0.5963612E-02)
number of electron 674.0000009 magnetization 27.9024811
augmentation part 199.9719840 magnetization 21.4068519
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.212636 electrons x Angstroem
Tr[quadrupol] -14411.557669
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001323 eV
added-field ion interaction -3.054965 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42400E+00 rms(broyden)= 0.42400E+00
rms(prec ) = 0.43710E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9872
5.6931 3.3117 2.2055 1.6361 1.6361 0.7694 0.7694 0.8558 0.8558 0.5615
0.5615 0.6441 0.6441 0.4479 0.1195 0.3571 0.2968 0.2968 0.2514 0.2345
0.1885 0.2036 0.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.59600487
Ewald energy TEWEN = 352972.09881820
-Hartree energ DENC = -403115.50487091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.00568844
PAW double counting = 61646.81271132 -60022.65229587
entropy T*S EENTRO = -0.02837638
eigenvalues EBANDS = -2302.93898263
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.66066963 eV
energy without entropy = -409.63229325 energy(sigma->0) = -409.65121084
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13966
total energy-change (2. order) :-0.6549598E-01 (-0.1656893E-01)
number of electron 674.0000009 magnetization 30.4650528
augmentation part 200.0268989 magnetization 22.0161727
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.158764 electrons x Angstroem
Tr[quadrupol] -14410.789780
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000737 eV
added-field ion interaction -2.754679 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45094E+00 rms(broyden)= 0.45093E+00
rms(prec ) = 0.46270E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0238
5.8400 4.5871 2.2061 1.6164 1.6164 0.9623 0.9623 0.7561 0.7561 0.5607
0.5607 0.6318 0.6318 0.4888 0.1195 0.3480 0.2907 0.2955 0.2955 0.2533
0.2347 0.1885 0.2035 0.1651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.89687634
Ewald energy TEWEN = 352972.09881820
-Hartree energ DENC = -403106.92676213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.17101243
PAW double counting = 61704.83911876 -60081.30633688
entropy T*S EENTRO = -0.01419656
eigenvalues EBANDS = -2311.43532910
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.72616561 eV
energy without entropy = -409.71196906 energy(sigma->0) = -409.72143343
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13342
total energy-change (2. order) :-0.2123496E+00 (-0.1073775E-01)
number of electron 674.0000009 magnetization 33.2770762
augmentation part 200.0536385 magnetization 23.8075063
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.124157 electrons x Angstroem
Tr[quadrupol] -14410.357711
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000451 eV
added-field ion interaction -2.524655 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51553E+00 rms(broyden)= 0.51552E+00
rms(prec ) = 0.53185E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0446
5.9359 5.6811 2.2606 1.5845 1.5845 1.0267 1.0267 0.7490 0.7490 0.5616
0.5616 0.6245 0.6245 0.4975 0.1195 0.3361 0.3361 0.3296 0.2923 0.2561
0.2345 0.2035 0.1885 0.1657 0.1850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.12718666
Ewald energy TEWEN = 352972.09881820
-Hartree energ DENC = -403101.26907524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.23833828
PAW double counting = 61721.26443632 -60097.90253298
entropy T*S EENTRO = -0.01017741
eigenvalues EBANDS = -2317.43614236
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.93851521 eV
energy without entropy = -409.92833781 energy(sigma->0) = -409.93512274
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11717
total energy-change (2. order) : 0.2878582E+00 (-0.5322293E-02)
number of electron 674.0000009 magnetization 26.4056873
augmentation part 200.0619793 magnetization 16.2947728
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.066896 electrons x Angstroem
Tr[quadrupol] -14409.450305
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000131 eV
added-field ion interaction -1.360293 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61928E+00 rms(broyden)= 0.61928E+00
rms(prec ) = 0.63580E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9696
6.6825 3.0257 2.1851 1.6900 1.6900 0.7906 0.9993 0.9993 0.7579 0.7579
0.5624 0.5624 0.5908 0.5908 0.5922 0.1195 0.3771 0.3771 0.3142 0.2933
0.2544 0.2346 0.1885 0.2035 0.2065 0.1653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.29186870
Ewald energy TEWEN = 352972.09881820
-Hartree energ DENC = -403089.81093317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.73820495
PAW double counting = 61735.06983494 -60111.72832426
entropy T*S EENTRO = -0.00546602
eigenvalues EBANDS = -2330.25529366
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.65065700 eV
energy without entropy = -409.64519098 energy(sigma->0) = -409.64883500
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14391
total energy-change (2. order) :-0.1010928E+01 (-0.3074998E-01)
number of electron 674.0000009 magnetization 17.7217096
augmentation part 200.0375565 magnetization 9.5320420
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.255911 electrons x Angstroem
Tr[quadrupol] -14412.342278
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001916 eV
added-field ion interaction -3.676698 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48744E+00 rms(broyden)= 0.48743E+00
rms(prec ) = 0.51496E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0914
9.9931 1.9215 1.9215 2.1369 1.8210 1.8210 1.1270 1.1270 0.7644 0.7644
0.5656 0.5656 0.6433 0.6433 0.5625 0.4297 0.4027 0.1195 0.3237 0.2931
0.2833 0.2509 0.2346 0.1885 0.2036 0.1948 0.1652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.97367833
Ewald energy TEWEN = 352972.09881820
-Hartree energ DENC = -403123.89881876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.42512441
PAW double counting = 61684.46498754 -60060.99295713
entropy T*S EENTRO = -0.01382012
eigenvalues EBANDS = -2293.66923090
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.66158511 eV
energy without entropy = -410.64776499 energy(sigma->0) = -410.65697840
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15443
total energy-change (2. order) :-0.9349882E+00 (-0.6080623E-01)
number of electron 674.0000009 magnetization 13.4261807
augmentation part 199.9721247 magnetization 9.0729841
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.518975 electrons x Angstroem
Tr[quadrupol] -14415.521887
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007880 eV
added-field ion interaction -29.134226 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57868E+00 rms(broyden)= 0.57866E+00
rms(prec ) = 0.62024E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1921
12.9707 2.0555 2.0555 1.9861 1.9320 1.9320 1.1976 1.1976 0.7685 0.7685
0.5664 0.5664 0.6211 0.6211 0.5246 0.5246 0.4860 0.1195 0.3645 0.3102
0.2967 0.2783 0.2500 0.2344 0.2035 0.1885 0.1652 0.1927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.51018692
Ewald energy TEWEN = 352972.09881820
-Hartree energ DENC = -403168.17257632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.38359618
PAW double counting = 61607.17541474 -59983.52829679
entropy T*S EENTRO = -0.02439457
eigenvalues EBANDS = -2223.98995499
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.59657333 eV
energy without entropy = -411.57217876 energy(sigma->0) = -411.58844180
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13184
total energy-change (2. order) :-0.8150618E+00 (-0.1263367E-01)
number of electron 674.0000009 magnetization 13.3090810
augmentation part 199.4624789 magnetization 10.6464690
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.648730 electrons x Angstroem
Tr[quadrupol] -14417.225621
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012312 eV
added-field ion interaction -24.804971 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75365E+00 rms(broyden)= 0.75240E+00
rms(prec ) = 0.82241E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1558
13.0666 2.0579 2.0579 2.0056 1.9326 1.9326 1.1966 1.1966 0.7684 0.7684
0.5665 0.5665 0.6162 0.6162 0.5269 0.5269 0.4906 0.1195 0.3638 0.3106
0.2966 0.2786 0.2499 0.2344 0.2035 0.1885 0.1928 0.1652 0.0218
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.83500937
Ewald energy TEWEN = 352972.09881820
-Hartree energ DENC = -403178.79158315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.43401542
PAW double counting = 61594.39559661 -59970.97982075
entropy T*S EENTRO = -0.01887312
eigenvalues EBANDS = -2217.33543107
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.41163517 eV
energy without entropy = -412.39276205 energy(sigma->0) = -412.40534413
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10602
total energy-change (2. order) :-0.1328450E+00 (-0.1119290E-02)
number of electron 674.0000009 magnetization 7.0536481
augmentation part 199.9431161 magnetization 4.6392382
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.594679 electrons x Angstroem
Tr[quadrupol] -14416.342062
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010346 eV
added-field ion interaction -38.707046 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54875E+00 rms(broyden)= 0.54764E+00
rms(prec ) = 0.56010E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2370
16.1431 1.9594 1.9594 2.0790 2.0790 2.0024 1.2014 1.2014 0.7733 0.7733
0.5642 0.5642 0.5866 0.5866 0.5816 0.5816 0.5231 0.1195 0.3529 0.3284
0.3139 0.2922 0.2664 0.2530 0.2347 0.2035 0.1885 0.1922 0.1652 0.0395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1314.93490073
Ewald energy TEWEN = 352972.09881820
-Hartree energ DENC = -403173.53121057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.25663116
PAW double counting = 61591.25744360 -59967.86002801
entropy T*S EENTRO = -0.00547401
eigenvalues EBANDS = -2208.64619455
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.54448013 eV
energy without entropy = -412.53900613 energy(sigma->0) = -412.54265547
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14470
total energy-change (2. order) :-0.6364235E+00 (-0.1301920E-01)
number of electron 674.0000009 magnetization 6.7072207
augmentation part 199.1726150 magnetization 6.0561408
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.728139 electrons x Angstroem
Tr[quadrupol] -14417.649131
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015511 eV
added-field ion interaction -56.083801 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88034E+00 rms(broyden)= 0.87817E+00
rms(prec ) = 0.10184E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2005
16.1851 1.9438 1.9438 2.0976 2.0976 2.0172 1.1928 1.1928 0.7731 0.7731
0.5633 0.5633 0.5990 0.5990 0.5760 0.5760 0.5247 0.1195 0.3575 0.3244
0.3111 0.2916 0.2641 0.2530 0.2347 0.2035 0.1885 0.1922 0.1652 0.0532
0.0373
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1297.55298092
Ewald energy TEWEN = 352972.09881820
-Hartree energ DENC = -403190.87721696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.63067900
PAW double counting = 61554.31957496 -59931.00260483
entropy T*S EENTRO = 0.01838486
eigenvalues EBANDS = -2173.87215307
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.18090361 eV
energy without entropy = -413.19928846 energy(sigma->0) = -413.18703189
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10591
total energy-change (2. order) : 0.4415685E+00 (-0.7064911E-03)
number of electron 674.0000009 magnetization 6.1789627
augmentation part 199.3069166 magnetization 5.8681647
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.722667 electrons x Angstroem
Tr[quadrupol] -14417.530708
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015279 eV
added-field ion interaction -57.818489 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76016E+00 rms(broyden)= 0.76008E+00
rms(prec ) = 0.87447E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1728
16.3649 1.9375 1.9375 2.1042 2.1042 2.0135 1.1893 1.1893 0.7737 0.7737
0.5632 0.5632 0.5941 0.5941 0.5740 0.5740 0.5295 0.1030 0.1195 0.3519
0.3318 0.3142 0.2915 0.2657 0.2539 0.2348 0.2035 0.1885 0.1922 0.1652
0.0340 0.0990
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1295.81852522
Ewald energy TEWEN = 352972.09881820
-Hartree energ DENC = -403188.70391326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.97689518
PAW double counting = 61554.06696331 -59930.80657569
entropy T*S EENTRO = 0.01288212
eigenvalues EBANDS = -2174.15356354
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.73933515 eV
energy without entropy = -412.75221728 energy(sigma->0) = -412.74362919
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10621
total energy-change (2. order) :-0.7477896E-01 (-0.5450260E-03)
number of electron 674.0000009 magnetization 5.9582109
augmentation part 199.2284286 magnetization 5.3929512
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.728263 electrons x Angstroem
Tr[quadrupol] -14417.541033
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015516 eV
added-field ion interaction -60.439060 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81629E+00 rms(broyden)= 0.81618E+00
rms(prec ) = 0.94970E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1437
16.3678 1.9465 1.9465 2.1025 2.1025 2.0076 1.1892 1.1892 0.7735 0.7735
0.5655 0.5655 0.5850 0.5850 0.5692 0.5692 0.5302 0.1199 0.3554 0.1195
0.3192 0.3140 0.2906 0.2572 0.2572 0.2348 0.2035 0.1885 0.1921 0.1652
0.1609 0.1609 0.0350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1293.19771615
Ewald energy TEWEN = 352972.09881820
-Hartree energ DENC = -403189.11610056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.89724086
PAW double counting = 61552.26815549 -59929.04010520
entropy T*S EENTRO = 0.02050305
eigenvalues EBANDS = -2171.09097541
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.81411411 eV
energy without entropy = -412.83461716 energy(sigma->0) = -412.82094846
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10309
total energy-change (2. order) : 0.8657186E-01 (-0.1573437E-03)
number of electron 674.0000009 magnetization 4.7402837
augmentation part 199.3058228 magnetization 4.0799528
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.725960 electrons x Angstroem
Tr[quadrupol] -14417.500998
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015418 eV
added-field ion interaction -60.247953 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74850E+00 rms(broyden)= 0.74846E+00
rms(prec ) = 0.86820E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1830
17.3046 2.0305 2.0305 2.1478 2.1478 1.9899 1.1962 1.1962 0.7141 0.7141
0.7661 0.7661 0.5661 0.5661 0.6197 0.6197 0.5628 0.5314 0.5314 0.1234
0.3605 0.1195 0.3166 0.3032 0.2909 0.2567 0.2521 0.2346 0.0349 0.2035
0.1652 0.1885 0.1921 0.1781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1293.38892180
Ewald energy TEWEN = 352972.09881820
-Hartree energ DENC = -403186.70899772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.93858295
PAW double counting = 61554.23602245 -59931.07065710
entropy T*S EENTRO = 0.01795271
eigenvalues EBANDS = -2173.57881886
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.72754225 eV
energy without entropy = -412.74549497 energy(sigma->0) = -412.73352649
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14161
total energy-change (2. order) :-0.1345191E+00 (-0.1477114E-02)
number of electron 674.0000009 magnetization 3.9538155
augmentation part 199.7464027 magnetization 3.0121497
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.712973 electrons x Angstroem
Tr[quadrupol] -14417.444924
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014871 eV
added-field ion interaction -59.170155 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38573E+00 rms(broyden)= 0.38386E+00
rms(prec ) = 0.42720E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2057
18.2193 2.2537 2.2537 2.0687 2.0687 1.8387 1.2030 1.2030 0.9511 0.9511
0.7643 0.7643 0.5640 0.5640 0.6116 0.6116 0.5862 0.5862 0.5394 0.1228
0.3863 0.3863 0.1195 0.3149 0.2942 0.2841 0.0349 0.2524 0.2344 0.2423
0.2035 0.1885 0.1920 0.1652 0.1749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1294.46726653
Ewald energy TEWEN = 352972.09881820
-Hartree energ DENC = -403175.50756797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.66826082
PAW double counting = 61557.59446038 -59934.63307901
entropy T*S EENTRO = 0.00666714
eigenvalues EBANDS = -2185.50752076
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.86206136 eV
energy without entropy = -412.86872850 energy(sigma->0) = -412.86428374
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13797
total energy-change (2. order) :-0.4368210E+00 (-0.1296167E-02)
number of electron 674.0000009 magnetization 3.4315504
augmentation part 199.8001483 magnetization 3.0931624
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.702882 electrons x Angstroem
Tr[quadrupol] -14417.358879
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014454 eV
added-field ion interaction -56.235585 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31011E+00 rms(broyden)= 0.30942E+00
rms(prec ) = 0.35001E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2446
19.6731 2.4674 2.4674 1.9469 1.9469 1.5529 1.2674 1.2674 1.1829 1.1829
0.7641 0.7641 0.6683 0.6683 0.5621 0.5621 0.6312 0.6312 0.6046 0.4484
0.1230 0.3861 0.1195 0.3293 0.3067 0.3033 0.2868 0.0349 0.2506 0.2474
0.2346 0.2035 0.1885 0.1920 0.1652 0.1748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1297.40225380
Ewald energy TEWEN = 352972.09881820
-Hartree energ DENC = -403164.58539108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.13866857
PAW double counting = 61575.68084474 -59953.05874130
entropy T*S EENTRO = 0.00184614
eigenvalues EBANDS = -2198.92781469
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.29888231 eV
energy without entropy = -413.30072845 energy(sigma->0) = -413.29949769
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14746
total energy-change (2. order) :-0.2813644E+00 (-0.1786112E-02)
number of electron 674.0000009 magnetization 2.7151611
augmentation part 200.0631969 magnetization 2.2208264
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.674831 electrons x Angstroem
Tr[quadrupol] -14416.633630
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013323 eV
added-field ion interaction -51.977816 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15981E+00 rms(broyden)= 0.15833E+00
rms(prec ) = 0.17040E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2615
21.0062 2.4761 2.4761 1.6339 1.6339 1.6155 1.6155 1.5994 1.1446 1.1446
0.7812 0.7812 0.7311 0.7311 0.6605 0.5625 0.5625 0.5724 0.5724 0.4463
0.4463 0.1230 0.1195 0.3468 0.3202 0.3202 0.2937 0.0349 0.2756 0.2517
0.2345 0.2389 0.2035 0.1885 0.1920 0.1652 0.1742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1301.66115331
Ewald energy TEWEN = 352972.09881820
-Hartree energ DENC = -403136.63339661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.66527234
PAW double counting = 61608.58343166 -59986.56885884
entropy T*S EENTRO = 0.00731229
eigenvalues EBANDS = -2230.34461238
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.58024672 eV
energy without entropy = -413.58755901 energy(sigma->0) = -413.58268415
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13447
total energy-change (2. order) :-0.3244746E+00 (-0.9542742E-03)
number of electron 674.0000009 magnetization 1.9481086
augmentation part 200.0642199 magnetization 1.5991561
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.674856 electrons x Angstroem
Tr[quadrupol] -14416.590717
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013324 eV
added-field ion interaction -49.966245 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14556E+00 rms(broyden)= 0.14552E+00
rms(prec ) = 0.16423E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2709
21.9007 2.4607 2.4607 1.8789 1.8789 1.6071 1.6071 1.5315 1.0323 1.0323
0.8876 0.8876 0.7458 0.7458 0.5641 0.5641 0.6365 0.5758 0.5758 0.5006
0.5006 0.1230 0.1195 0.3557 0.3557 0.0349 0.3140 0.2948 0.2821 0.2514
0.2345 0.2416 0.2035 0.1652 0.1885 0.1913 0.1905 0.1742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1303.67272352
Ewald energy TEWEN = 352972.09881820
-Hartree energ DENC = -403126.77634409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.29361505
PAW double counting = 61601.92772615 -59979.96005319
entropy T*S EENTRO = 0.00268320
eigenvalues EBANDS = -2242.11452346
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.90472130 eV
energy without entropy = -413.90740450 energy(sigma->0) = -413.90561570
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12060
total energy-change (2. order) :-0.1028148E+00 (-0.4542809E-03)
number of electron 674.0000009 magnetization 1.3474973
augmentation part 200.0658235 magnetization 1.1558726
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.668416 electrons x Angstroem
Tr[quadrupol] -14416.598839
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013071 eV
added-field ion interaction -47.495137 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13465E+00 rms(broyden)= 0.13465E+00
rms(prec ) = 0.16105E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2709
22.3418 2.6847 2.6847 1.8872 1.8872 1.6227 1.6227 1.3897 1.0141 1.0141
0.9510 0.9510 0.7518 0.7518 0.5644 0.5644 0.6097 0.6097 0.5754 0.5754
0.4843 0.1230 0.3760 0.3760 0.1195 0.0349 0.3133 0.2916 0.2808 0.2808
0.2491 0.2491 0.2346 0.2035 0.1885 0.1921 0.1652 0.1757 0.1718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1306.14408476
Ewald energy TEWEN = 352972.09881820
-Hartree energ DENC = -403119.82253167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.14541007
PAW double counting = 61596.00862615 -59974.05359907
entropy T*S EENTRO = -0.00001646
eigenvalues EBANDS = -2251.47896137
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.00753607 eV
energy without entropy = -414.00751962 energy(sigma->0) = -414.00753059
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11522
total energy-change (2. order) :-0.3942442E-01 (-0.3432586E-03)
number of electron 674.0000009 magnetization 0.0773628
augmentation part 200.0711846 magnetization 0.0147333
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.647755 electrons x Angstroem
Tr[quadrupol] -14416.399170
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012275 eV
added-field ion interaction -44.094339 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10938E+00 rms(broyden)= 0.10938E+00
rms(prec ) = 0.13464E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2994
23.3609 3.0350 3.0350 1.6905 1.6905 1.7197 1.7197 1.4731 1.0066 1.0066
1.0180 1.0180 0.7635 0.7635 0.6938 0.6938 0.5630 0.5630 0.6155 0.5544
0.5544 0.1230 0.4104 0.4104 0.1195 0.0349 0.3244 0.3154 0.3144 0.2926
0.2749 0.2509 0.2345 0.2406 0.2035 0.1885 0.1920 0.1652 0.1747 0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1309.54567880
Ewald energy TEWEN = 352972.09881820
-Hartree energ DENC = -403109.39396025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.03417333
PAW double counting = 61599.18114406 -59977.32265066
entropy T*S EENTRO = -0.00116248
eigenvalues EBANDS = -2265.13963481
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.04696049 eV
energy without entropy = -414.04579801 energy(sigma->0) = -414.04657300
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13679
total energy-change (2. order) :-0.1162353E+00 (-0.1273314E-02)
number of electron 674.0000009 magnetization -0.2422533
augmentation part 200.0885013 magnetization -0.0390032
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.600469 electrons x Angstroem
Tr[quadrupol] -14415.694772
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010548 eV
added-field ion interaction -37.292295 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92640E-01 rms(broyden)= 0.92638E-01
rms(prec ) = 0.11003E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2966
23.5802 3.1524 3.1524 1.7039 1.7039 1.6858 1.6858 1.4549 1.0291 1.0291
1.0784 1.0784 0.7692 0.7692 0.7746 0.7746 0.5628 0.5628 0.5810 0.5548
0.5548 0.4778 0.4778 0.1230 0.1195 0.3696 0.3451 0.0349 0.3106 0.2965
0.2847 0.2663 0.2508 0.2345 0.2419 0.2035 0.1885 0.1920 0.1652 0.1746
0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1316.34944915
Ewald energy TEWEN = 352972.09881820
-Hartree energ DENC = -403081.67302770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.76596711
PAW double counting = 61601.80318051 -59980.07857557
entropy T*S EENTRO = -0.00064061
eigenvalues EBANDS = -2299.37900016
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.16319575 eV
energy without entropy = -414.16255514 energy(sigma->0) = -414.16298221
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12521
total energy-change (2. order) :-0.1752056E+00 (-0.6069107E-03)
number of electron 674.0000009 magnetization -0.0111938
augmentation part 200.1036578 magnetization 0.2516585
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.545747 electrons x Angstroem
Tr[quadrupol] -14414.766850
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008713 eV
added-field ion interaction -32.265493 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79032E-01 rms(broyden)= 0.79031E-01
rms(prec ) = 0.90173E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3035
23.6279 3.2955 3.2955 1.7011 1.7011 1.6467 1.6467 1.6786 1.6786 1.0302
1.0302 0.8857 0.8857 0.7648 0.7648 0.8582 0.5631 0.5631 0.6083 0.6083
0.5747 0.5747 0.1230 0.4528 0.3949 0.1195 0.3535 0.0349 0.3159 0.2994
0.2994 0.2891 0.2663 0.2509 0.2345 0.2409 0.2035 0.1885 0.1920 0.1652
0.1746 0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.37808624
Ewald energy TEWEN = 352972.09881820
-Hartree energ DENC = -403056.81402946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.48631600
PAW double counting = 61606.96327080 -59985.31469636
entropy T*S EENTRO = -0.00022797
eigenvalues EBANDS = -2329.08657216
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.33840139 eV
energy without entropy = -414.33817342 energy(sigma->0) = -414.33832540
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13240
total energy-change (2. order) :-0.1629332E+00 (-0.1126518E-02)
number of electron 674.0000009 magnetization 0.2338685
augmentation part 200.1246215 magnetization 0.4190424
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.458867 electrons x Angstroem
Tr[quadrupol] -14413.206897
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006160 eV
added-field ion interaction -24.390799 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56697E-01 rms(broyden)= 0.56695E-01
rms(prec ) = 0.58708E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2943
23.6437 3.3285 3.3285 2.1453 1.6999 1.6999 1.7091 1.7091 1.4094 1.0183
1.0183 0.9518 0.9518 0.7633 0.7633 0.7415 0.6558 0.6558 0.5632 0.5632
0.6053 0.5136 0.5136 0.4503 0.1230 0.3844 0.1195 0.0349 0.3341 0.3038
0.3038 0.2836 0.2733 0.2733 0.2510 0.2345 0.2407 0.2035 0.1885 0.1920
0.1652 0.1746 0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.25533302
Ewald energy TEWEN = 352972.09881820
-Hartree energ DENC = -403020.22179749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.20392771
PAW double counting = 61614.21378609 -59992.60618491
entropy T*S EENTRO = -0.00126855
eigenvalues EBANDS = -2373.39458200
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.50133461 eV
energy without entropy = -414.50006606 energy(sigma->0) = -414.50091176
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11481
total energy-change (2. order) :-0.1902408E-01 (-0.2885389E-03)
number of electron 674.0000009 magnetization 0.6004969
augmentation part 200.1294834 magnetization 0.7021870
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.422171 electrons x Angstroem
Tr[quadrupol] -14412.901131
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005214 eV
added-field ion interaction -13.623001 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49061E-01 rms(broyden)= 0.49060E-01
rms(prec ) = 0.50880E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2982
23.4814 3.5314 3.5314 2.4687 1.6997 1.6997 1.7915 1.7915 1.2578 1.0119
1.0119 1.0801 1.0801 0.7645 0.7645 0.7710 0.7710 0.5631 0.5631 0.6725
0.6251 0.5574 0.5574 0.4588 0.1230 0.3918 0.1195 0.3651 0.0349 0.3195
0.3195 0.3039 0.2937 0.2791 0.2518 0.2491 0.2345 0.2415 0.2035 0.1885
0.1920 0.1652 0.1746 0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.02407696
Ewald energy TEWEN = 352972.09881820
-Hartree energ DENC = -403005.42935628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.15343965
PAW double counting = 61613.89391649 -59992.24630251
entropy T*S EENTRO = -0.00187886
eigenvalues EBANDS = -2398.96370564
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.52035868 eV
energy without entropy = -414.51847982 energy(sigma->0) = -414.51973240
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12248
total energy-change (2. order) : 0.1667398E-02 (-0.5576171E-03)
number of electron 674.0000009 magnetization 0.5684609
augmentation part 200.1334707 magnetization 0.5350103
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.368233 electrons x Angstroem
Tr[quadrupol] -14411.782121
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003967 eV
added-field ion interaction -9.685150 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56880E-01 rms(broyden)= 0.56879E-01
rms(prec ) = 0.66038E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3214
23.2779 4.1278 3.1804 1.9166 1.9166 1.6019 1.6019 1.1988 1.1988 0.9683
0.9683 0.9223 0.8396 0.8396 0.1229 0.6728 0.6728 0.5984 0.5984 0.5007
0.5007 0.4913 0.0395 0.1177 0.3748 0.3480 0.3274 0.3105 0.1656 0.1666
0.1747 0.1884 0.1923 0.2036 0.2801 0.2749 0.2335 0.2430 0.2493 0.2493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.96317534
Ewald energy TEWEN = 352972.09881820
-Hartree energ DENC = -402983.04746319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.11481171
PAW double counting = 61616.35867774 -59994.68739884
entropy T*S EENTRO = -0.00247655
eigenvalues EBANDS = -2425.26746900
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.51869129 eV
energy without entropy = -414.51621473 energy(sigma->0) = -414.51786577
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11589
total energy-change (2. order) :-0.7320932E-01 (-0.3589758E-03)
number of electron 674.0000009 magnetization 0.5783009
augmentation part 200.1208410 magnetization 0.4970129
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.378182 electrons x Angstroem
Tr[quadrupol] -14411.634977
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004184 eV
added-field ion interaction -9.946821 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35422E-01 rms(broyden)= 0.35421E-01
rms(prec ) = 0.40028E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3405
23.0452 5.6626 3.0300 1.9685 1.9685 1.6051 1.6051 1.3951 1.3951 0.9675
0.9675 0.8394 0.8394 0.8122 0.1229 0.6845 0.6845 0.5903 0.5903 0.5517
0.5517 0.4823 0.4823 0.0403 0.1151 0.3683 0.3491 0.3125 0.3059 0.2881
0.2771 0.1656 0.1747 0.1666 0.1884 0.1922 0.2036 0.2335 0.2506 0.2433
0.2455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.70128777
Ewald energy TEWEN = 352972.09881820
-Hartree energ DENC = -402983.46910055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.08355440
PAW double counting = 61611.50475791 -59989.71962126
entropy T*S EENTRO = -0.00212579
eigenvalues EBANDS = -2424.74010460
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.59190061 eV
energy without entropy = -414.58977481 energy(sigma->0) = -414.59119201
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11481
total energy-change (2. order) :-0.9130346E-01 (-0.3378479E-03)
number of electron 674.0000009 magnetization 0.4495246
augmentation part 200.1200957 magnetization 0.3457949
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.355619 electrons x Angstroem
Tr[quadrupol] -14411.040586
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003700 eV
added-field ion interaction -9.353372 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27650E-01 rms(broyden)= 0.27649E-01
rms(prec ) = 0.28913E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3484
23.1559 6.3494 2.9145 2.0114 2.0114 1.6102 1.6102 1.5439 1.5439 0.9575
0.9575 0.8639 0.8639 0.7801 0.7801 0.1229 0.7108 0.5878 0.5878 0.5900
0.5900 0.5022 0.5022 0.0402 0.1190 0.3855 0.3672 0.3344 0.3094 0.3094
0.1747 0.1656 0.1666 0.1922 0.1885 0.2036 0.2797 0.2784 0.2336 0.2503
0.2430 0.2457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.29522080
Ewald energy TEWEN = 352972.09881820
-Hartree energ DENC = -402972.32260879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.97595565
PAW double counting = 61615.05252300 -59993.27549870
entropy T*S EENTRO = -0.00179595
eigenvalues EBANDS = -2436.45645159
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.68320407 eV
energy without entropy = -414.68140812 energy(sigma->0) = -414.68260542
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11194
total energy-change (2. order) :-0.6151780E-01 (-0.1984295E-03)
number of electron 674.0000009 magnetization 0.2702571
augmentation part 200.1208682 magnetization 0.1882226
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.354800 electrons x Angstroem
Tr[quadrupol] -14410.826627
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003683 eV
added-field ion interaction -9.331823 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25962E-01 rms(broyden)= 0.25962E-01
rms(prec ) = 0.27502E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3619
23.2730 7.2009 2.7245 1.6086 1.6086 1.8760 1.8760 1.7274 1.7274 0.9549
0.9549 1.0460 1.0460 0.8302 0.8302 0.1228 0.7127 0.6132 0.6132 0.5969
0.5647 0.5647 0.5176 0.5176 0.0395 0.1189 0.3764 0.3511 0.3335 0.1656
0.1665 0.1746 0.1884 0.1922 0.2035 0.3091 0.3018 0.2789 0.2789 0.2337
0.2502 0.2430 0.2458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.31678635
Ewald energy TEWEN = 352972.09881820
-Hartree energ DENC = -402968.51573732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.91028866
PAW double counting = 61618.02010718 -59996.26458028
entropy T*S EENTRO = -0.00180192
eigenvalues EBANDS = -2440.25923605
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.74472187 eV
energy without entropy = -414.74291995 energy(sigma->0) = -414.74412123
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11555
total energy-change (2. order) :-0.4362452E-01 (-0.1665755E-03)
number of electron 674.0000009 magnetization 0.0804717
augmentation part 200.1231159 magnetization 0.0288152
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.359611 electrons x Angstroem
Tr[quadrupol] -14409.859793
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003783 eV
added-field ion interaction -25.552596 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27500E-01 rms(broyden)= 0.27500E-01
rms(prec ) = 0.29483E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3826
23.3648 8.3452 2.5511 2.5511 1.6113 1.6113 1.8926 1.8926 1.3923 1.3923
0.9527 0.9527 0.8399 0.8399 0.8862 0.1227 0.6943 0.6943 0.6278 0.6278
0.5766 0.5766 0.5257 0.5257 0.0395 0.1189 0.3861 0.3527 0.3527 0.1656
0.1665 0.1746 0.1884 0.1922 0.2035 0.3118 0.3118 0.2906 0.2788 0.2788
0.2336 0.2502 0.2430 0.2458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.09591284
Ewald energy TEWEN = 352972.09881820
-Hartree energ DENC = -402966.31244803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.86542292
PAW double counting = 61620.11785270 -59998.38570568
entropy T*S EENTRO = -0.00185939
eigenvalues EBANDS = -2426.21697326
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.78834639 eV
energy without entropy = -414.78648700 energy(sigma->0) = -414.78772660
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11652
total energy-change (2. order) :-0.5084668E-01 (-0.1581312E-03)
number of electron 674.0000009 magnetization -0.0387198
augmentation part 200.1255642 magnetization -0.0616820
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.365950 electrons x Angstroem
Tr[quadrupol] -14409.324318
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003918 eV
added-field ion interaction -33.646091 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29635E-01 rms(broyden)= 0.29635E-01
rms(prec ) = 0.31626E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0635
12.3538 5.3185 2.3991 2.3991 1.7394 1.7394 1.6286 1.1843 1.1843 0.9206
0.9206 0.8475 0.8475 0.7505 0.7505 0.1223 0.5633 0.5633 0.5822 0.0308
0.4783 0.4783 0.4868 0.3711 0.3627 0.1506 0.3361 0.1670 0.1670 0.1746
0.3059 0.3059 0.1930 0.2038 0.2268 0.2772 0.2667 0.2522 0.2460 0.2439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.00228365
Ewald energy TEWEN = 352972.09881820
-Hartree energ DENC = -402964.09279984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.81557227
PAW double counting = 61621.30559335 -59999.58642545
entropy T*S EENTRO = -0.00187078
eigenvalues EBANDS = -2420.33099780
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.83919307 eV
energy without entropy = -414.83732230 energy(sigma->0) = -414.83856948
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10960
total energy-change (2. order) :-0.2913463E-01 (-0.5474922E-04)
number of electron 674.0000009 magnetization -0.0633697
augmentation part 200.1259786 magnetization -0.0641688
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.372871 electrons x Angstroem
Tr[quadrupol] -14409.163537
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004067 eV
added-field ion interaction -37.619953 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32888E-01 rms(broyden)= 0.32888E-01
rms(prec ) = 0.33791E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0771
12.7805 5.6913 2.3619 2.3619 1.7365 1.7365 1.9820 1.1659 1.1659 0.9273
0.9273 0.8615 0.8615 0.7968 0.7968 0.1228 0.6705 0.5657 0.5657 0.0308
0.5087 0.4618 0.4618 0.4018 0.3737 0.3409 0.3397 0.1492 0.1667 0.1667
0.1746 0.1930 0.2037 0.3047 0.3005 0.2266 0.2770 0.2602 0.2522 0.2461
0.2438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1316.02827164
Ewald energy TEWEN = 352972.09881820
-Hartree energ DENC = -402965.16215919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.79544616
PAW double counting = 61620.96124107 -59999.23899308
entropy T*S EENTRO = -0.00179128
eigenvalues EBANDS = -2415.29979454
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.86832771 eV
energy without entropy = -414.86653642 energy(sigma->0) = -414.86773061
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11167
total energy-change (2. order) :-0.2986056E-01 (-0.5045431E-04)
number of electron 674.0000009 magnetization -0.1286909
augmentation part 200.1243453 magnetization -0.1255935
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 -0.375708 electrons x Angstroem
Tr[quadrupol] -14409.101206
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004130 eV
added-field ion interaction -39.027123 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37058E-01 rms(broyden)= 0.37058E-01
rms(prec ) = 0.37567E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1030
13.3411 6.0828 2.4708 2.3371 2.3371 1.7362 1.7362 1.1709 1.1709 0.9223
0.9223 1.0568 0.8201 0.8201 0.7688 0.7688 0.1216 0.5703 0.5703 0.5977
0.5077 0.5077 0.0324 0.4488 0.3832 0.1222 0.3499 0.3499 0.1659 0.1659
0.1743 0.1923 0.2037 0.2244 0.3134 0.3026 0.2930 0.2756 0.2531 0.2434
0.2443 0.2489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1314.62104038
Ewald energy TEWEN = 352972.09881820
-Hartree energ DENC = -402965.75790890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.77411197
PAW double counting = 61621.11411313 -59999.38713150
entropy T*S EENTRO = -0.00180885
eigenvalues EBANDS = -2413.31005601
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.89818826 eV
energy without entropy = -414.89637941 energy(sigma->0) = -414.89758531
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10933
total energy-change (2. order) :-0.1816317E-01 (-0.3846616E-04)
number of electron 674.0000009 magnetization -0.2021880
augmentation part 200.1236724 magnetization -0.1876680
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 -0.382859 electrons x Angstroem
Tr[quadrupol] -14409.068263
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004288 eV
added-field ion interaction -40.912305 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42362E-01 rms(broyden)= 0.42362E-01
rms(prec ) = 0.42765E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1053
13.8992 5.8157 2.7252 2.3879 2.3879 1.7231 1.7231 1.2085 1.2085 0.9213
0.9213 1.0480 0.8084 0.8084 0.7571 0.7571 0.7378 0.1227 0.5682 0.5682
0.5042 0.5042 0.0326 0.4496 0.4496 0.3756 0.1270 0.3554 0.1661 0.1661
0.1743 0.3324 0.1923 0.2036 0.3159 0.3044 0.2250 0.2901 0.2749 0.2532
0.2482 0.2434 0.2442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1312.73569934
Ewald energy TEWEN = 352972.09881820
-Hartree energ DENC = -402967.14417094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.76246317
PAW double counting = 61620.42536812 -59998.69623894
entropy T*S EENTRO = -0.00183313
eigenvalues EBANDS = -2410.04709056
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.91635143 eV
energy without entropy = -414.91451830 energy(sigma->0) = -414.91574039
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9816
total energy-change (2. order) :-0.5525060E-02 (-0.1736597E-04)
number of electron 674.0000009 magnetization -0.2717672
augmentation part 200.1241980 magnetization -0.2427774
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 -0.387453 electrons x Angstroem
Tr[quadrupol] -14409.090434
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004392 eV
added-field ion interaction -41.403161 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46993E-01 rms(broyden)= 0.46993E-01
rms(prec ) = 0.47416E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1092
14.3674 5.5369 3.1889 2.3737 2.3737 1.7148 1.7148 1.2570 1.2570 0.9199
0.9199 0.9140 0.9140 0.8516 0.8516 0.7195 0.7195 0.1279 0.5828 0.5828
0.5451 0.5451 0.5130 0.0291 0.4271 0.3856 0.3549 0.3549 0.1439 0.1664
0.1664 0.1745 0.3275 0.1925 0.2038 0.2261 0.3060 0.3039 0.2884 0.2749
0.2524 0.2471 0.2434 0.2440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1312.24473995
Ewald energy TEWEN = 352972.09881820
-Hartree energ DENC = -402967.88563972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.75747734
PAW double counting = 61619.42645712 -59997.69641967
entropy T*S EENTRO = -0.00181553
eigenvalues EBANDS = -2408.81612750
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.92187649 eV
energy without entropy = -414.92006096 energy(sigma->0) = -414.92127131
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10228
total energy-change (2. order) :-0.2323913E-02 (-0.2905232E-04)
number of electron 674.0000009 magnetization -0.2796572
augmentation part 200.1246128 magnetization -0.2367974
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 -0.391563 electrons x Angstroem
Tr[quadrupol] -14409.120356
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004485 eV
added-field ion interaction -41.842313 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53753E-01 rms(broyden)= 0.53753E-01
rms(prec ) = 0.54095E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0596
12.8630 3.2786 3.2786 2.6243 1.7861 1.7861 1.9111 1.5347 0.9248 0.9248
1.0234 0.8505 0.8505 0.1319 0.6427 0.6427 0.5617 0.5617 0.5255 0.5255
0.0318 0.4746 0.1340 0.3802 0.3619 0.3378 0.3378 0.1747 0.1655 0.1662
0.1927 0.3087 0.3045 0.2832 0.2703 0.2628 0.2396 0.2410 0.2442 0.2442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1311.80549359
Ewald energy TEWEN = 352972.09881820
-Hartree energ DENC = -402968.64995252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.75502297
PAW double counting = 61618.37228911 -59996.64007422
entropy T*S EENTRO = -0.00178111
eigenvalues EBANDS = -2407.61464974
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.92420040 eV
energy without entropy = -414.92241930 energy(sigma->0) = -414.92360670
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7944
total energy-change (2. order) : 0.1518689E-02 (-0.7174462E-05)
number of electron 674.0000009 magnetization -0.2816004
augmentation part 200.1245204 magnetization -0.2375961
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 -0.393051 electrons x Angstroem
Tr[quadrupol] -14409.140098
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004520 eV
added-field ion interaction -42.001373 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56971E-01 rms(broyden)= 0.56971E-01
rms(prec ) = 0.57289E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0445
13.1049 3.2323 3.2323 2.6386 1.8517 1.8517 1.9138 1.5366 0.8816 0.8816
0.2702 0.9899 0.8758 0.8758 0.0744 0.6235 0.6235 0.5542 0.5542 0.5602
0.5602 0.0402 0.4619 0.1279 0.3792 0.3389 0.3389 0.3583 0.1743 0.1655
0.1667 0.1928 0.3106 0.2880 0.2880 0.2656 0.2711 0.2397 0.2412 0.2445
0.2445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1311.64639939
Ewald energy TEWEN = 352972.09881820
-Hartree energ DENC = -402969.11479293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.75700711
PAW double counting = 61618.21921176 -59996.48674442
entropy T*S EENTRO = -0.00178074
eigenvalues EBANDS = -2406.99143340
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.92268171 eV
energy without entropy = -414.92090097 energy(sigma->0) = -414.92208813
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5850
total energy-change (2. order) :-0.3739916E-03 (-0.5851956E-06)
number of electron 674.0000009 magnetization -0.2885636
augmentation part 200.1245461 magnetization -0.2438394
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 -0.393021 electrons x Angstroem
Tr[quadrupol] -14409.140222
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004519 eV
added-field ion interaction -41.998182 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56454E-01 rms(broyden)= 0.56454E-01
rms(prec ) = 0.56772E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0442
13.2597 3.2717 3.2717 2.6415 1.8984 1.8984 1.9852 1.5370 0.5786 0.8810
0.8810 1.0134 0.8826 0.8826 0.1318 0.6319 0.6319 0.5396 0.5396 0.5600
0.5600 0.0384 0.1189 0.4094 0.4094 0.3503 0.3503 0.3525 0.1637 0.1658
0.1743 0.1932 0.3148 0.2275 0.2935 0.2839 0.2679 0.2679 0.2663 0.2469
0.2413 0.2438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1311.64959168
Ewald energy TEWEN = 352972.09881820
-Hartree energ DENC = -402969.10279762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.75661101
PAW double counting = 61618.22798613 -59996.49582807
entropy T*S EENTRO = -0.00177777
eigenvalues EBANDS = -2407.00629259
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.92305570 eV
energy without entropy = -414.92127794 energy(sigma->0) = -414.92246312
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6215
total energy-change (2. order) :-0.1437242E-02 (-0.8616304E-06)
number of electron 674.0000009 magnetization -0.2573501
augmentation part 200.1246468 magnetization -0.2104825
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 -0.392995 electrons x Angstroem
Tr[quadrupol] -14409.136773
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004518 eV
added-field ion interaction -41.995341 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55079E-01 rms(broyden)= 0.55079E-01
rms(prec ) = 0.55404E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1054
13.6335 3.5319 3.5319 2.3418 2.5509 1.9310 1.9310 1.8433 1.8433 0.9164
0.9164 1.0012 0.9561 0.9561 0.1513 0.6993 0.6993 0.5321 0.5321 0.5770
0.5770 0.0384 0.5090 0.1203 0.4100 0.3646 0.3646 0.3617 0.1651 0.1657
0.1743 0.1931 0.3362 0.3117 0.3028 0.3028 0.2267 0.2727 0.2727 0.2549
0.2413 0.2446 0.2446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1311.65243291
Ewald energy TEWEN = 352972.09881820
-Hartree energ DENC = -402969.02189901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.75501633
PAW double counting = 61618.05803735 -59996.32543929
entropy T*S EENTRO = -0.00177948
eigenvalues EBANDS = -2407.09031327
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.92449295 eV
energy without entropy = -414.92271347 energy(sigma->0) = -414.92389979
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7719
total energy-change (2. order) :-0.4675160E-02 (-0.1698672E-04)
number of electron 674.0000009 magnetization -0.2314317
augmentation part 200.1241528 magnetization -0.1886831
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 -0.392621 electrons x Angstroem
Tr[quadrupol] -14409.125179
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004510 eV
added-field ion interaction -41.955408 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48435E-01 rms(broyden)= 0.48435E-01
rms(prec ) = 0.48793E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1254
13.8608 3.2664 3.5639 3.5639 2.6633 2.0219 2.0219 1.9697 1.8003 0.9204
0.9204 1.0163 0.9211 0.9211 0.1407 0.6717 0.6717 0.0373 0.5876 0.5876
0.4688 0.4688 0.5016 0.5016 0.4923 0.1264 0.4052 0.1648 0.1657 0.1745
0.1930 0.3560 0.3560 0.3443 0.3164 0.2975 0.2975 0.2266 0.2730 0.2730
0.2563 0.2418 0.2446 0.2446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1311.69237444
Ewald energy TEWEN = 352972.09881820
-Hartree energ DENC = -402968.92915906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.75232874
PAW double counting = 61617.99155412 -59996.25871706
entropy T*S EENTRO = -0.00179747
eigenvalues EBANDS = -2407.22520334
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.92916811 eV
energy without entropy = -414.92737064 energy(sigma->0) = -414.92856895
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8200
total energy-change (2. order) :-0.3507482E-02 (-0.2079504E-04)
number of electron 674.0000009 magnetization -0.1956934
augmentation part 200.1241569 magnetization -0.1561193
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 -0.391987 electrons x Angstroem
Tr[quadrupol] -14409.105132
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004495 eV
added-field ion interaction -41.887691 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41649E-01 rms(broyden)= 0.41649E-01
rms(prec ) = 0.42128E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0535
9.6950 4.0610 3.5076 2.4637 2.4637 1.8141 1.8141 2.0679 1.1571 1.1571
0.8406 0.8406 0.9389 0.7197 0.7197 0.1310 0.6262 0.6262 0.5530 0.5530
0.5281 0.0341 0.4097 0.4097 0.1295 0.3732 0.3565 0.1659 0.1659 0.1741
0.1923 0.3313 0.3045 0.2985 0.2262 0.2791 0.2712 0.2540 0.2436 0.2433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1311.76010649
Ewald energy TEWEN = 352972.09881820
-Hartree energ DENC = -402968.60663603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.74963322
PAW double counting = 61617.66326851 -59995.92881996
entropy T*S EENTRO = -0.00181736
eigenvalues EBANDS = -2407.61786198
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.93267559 eV
energy without entropy = -414.93085823 energy(sigma->0) = -414.93206980
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7771
total energy-change (2. order) :-0.1924390E-02 (-0.1285911E-04)
number of electron 674.0000009 magnetization -0.1472515
augmentation part 200.1238702 magnetization -0.1133579
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 -0.390993 electrons x Angstroem
Tr[quadrupol] -14409.088575
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004472 eV
added-field ion interaction -41.781437 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36577E-01 rms(broyden)= 0.36577E-01
rms(prec ) = 0.37158E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0776
9.9363 5.1682 3.6476 2.3556 2.3556 2.1520 1.7675 1.7675 1.3883 0.8721
0.8721 1.1117 0.8259 0.8259 0.9337 0.1306 0.6458 0.6458 0.5724 0.5724
0.5504 0.0341 0.4306 0.4029 0.1306 0.3723 0.3557 0.3391 0.1652 0.1652
0.1740 0.1948 0.1948 0.3045 0.2990 0.2266 0.2796 0.2707 0.2550 0.2436
0.2464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1311.86638295
Ewald energy TEWEN = 352972.09881820
-Hartree energ DENC = -402968.32597598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.74849876
PAW double counting = 61617.79847685 -59996.06393277
entropy T*S EENTRO = -0.00182970
eigenvalues EBANDS = -2408.00567160
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.93459998 eV
energy without entropy = -414.93277027 energy(sigma->0) = -414.93399008
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8843
total energy-change (2. order) :-0.2879412E-02 (-0.3116941E-04)
number of electron 674.0000009 magnetization -0.1247671
augmentation part 200.1235418 magnetization -0.0987865
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 -0.390144 electrons x Angstroem
Tr[quadrupol] -14409.069248
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004453 eV
added-field ion interaction -41.690775 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28515E-01 rms(broyden)= 0.28515E-01
rms(prec ) = 0.29271E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0868
10.0723 5.6718 3.7872 2.2843 2.2843 2.2774 1.7282 1.7282 1.4670 1.2033
0.8903 0.8903 0.8988 0.8988 0.9317 0.1324 0.6452 0.6452 0.5830 0.5612
0.5612 0.0348 0.4928 0.4111 0.1220 0.3722 0.3521 0.3521 0.3521 0.1667
0.1709 0.1745 0.1745 0.1924 0.3078 0.3002 0.2288 0.2788 0.2720 0.2564
0.2435 0.2458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1311.95706424
Ewald energy TEWEN = 352972.09881820
-Hartree energ DENC = -402968.05281676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.74676172
PAW double counting = 61617.80404376 -59996.06960181
entropy T*S EENTRO = -0.00185179
eigenvalues EBANDS = -2408.37053027
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.93747939 eV
energy without entropy = -414.93562760 energy(sigma->0) = -414.93686213
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7582
total energy-change (2. order) :-0.1425169E-02 (-0.1062932E-04)
number of electron 674.0000009 magnetization -0.0825352
augmentation part 200.1235070 magnetization -0.0602289
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 -0.389864 electrons x Angstroem
Tr[quadrupol] -14409.122549
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004447 eV
added-field ion interaction -40.497621 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24005E-01 rms(broyden)= 0.24005E-01
rms(prec ) = 0.24822E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1018
9.9987 5.9627 4.3591 2.5664 2.1495 2.1495 1.7487 1.7487 1.4653 1.3633
0.9264 0.9264 0.9576 0.9576 0.9277 0.1357 0.6806 0.6806 0.6168 0.6168
0.0385 0.5407 0.5186 0.4784 0.1098 0.3783 0.3783 0.3710 0.3575 0.1629
0.1666 0.1743 0.1743 0.1924 0.2168 0.3074 0.2986 0.2838 0.2838 0.2707
0.2476 0.2457 0.2436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1313.15022472
Ewald energy TEWEN = 352972.09881820
-Hartree energ DENC = -402968.00458383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.74614270
PAW double counting = 61617.79526945 -59996.06145956
entropy T*S EENTRO = -0.00185761
eigenvalues EBANDS = -2409.61209194
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.93890456 eV
energy without entropy = -414.93704695 energy(sigma->0) = -414.93828536
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8214
total energy-change (2. order) :-0.1620130E-02 (-0.1987141E-04)
number of electron 674.0000009 magnetization -0.0713900
augmentation part 200.1234586 magnetization -0.0569474
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 -0.391631 electrons x Angstroem
Tr[quadrupol] -14409.134597
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004487 eV
added-field ion interaction -40.681149 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18153E-01 rms(broyden)= 0.18153E-01
rms(prec ) = 0.19346E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1219
10.6035 6.2361 4.3621 2.6766 2.1580 2.1580 1.7386 1.7386 1.5050 1.5050
0.9092 0.9092 1.0331 1.0331 1.0120 0.1347 0.7269 0.7269 0.6297 0.6297
0.5593 0.5593 0.5486 0.0413 0.1080 0.4140 0.3785 0.3785 0.3585 0.3433
0.1628 0.1664 0.1744 0.1744 0.1924 0.2050 0.3059 0.2917 0.2917 0.2726
0.2726 0.2433 0.2469 0.2460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1312.96665637
Ewald energy TEWEN = 352972.09881820
-Hartree energ DENC = -402968.49064679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.74711021
PAW double counting = 61617.74213450 -59996.00959513
entropy T*S EENTRO = -0.00188247
eigenvalues EBANDS = -2408.94375289
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.94052469 eV
energy without entropy = -414.93864222 energy(sigma->0) = -414.93989720
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8001
total energy-change (2. order) :-0.1525629E-02 (-0.1325011E-04)
number of electron 674.0000009 magnetization -0.0288734
augmentation part 200.1237472 magnetization -0.0161314
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.394528 electrons x Angstroem
Tr[quadrupol] -14409.221064
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004554 eV
added-field ion interaction -39.804919 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13865E-01 rms(broyden)= 0.13865E-01
rms(prec ) = 0.15313E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0775
8.1923 5.6108 5.6064 2.6240 2.6240 1.7534 1.3995 1.3995 1.0840 1.0840
0.8407 0.8407 0.8548 0.8548 0.7999 0.1435 0.5917 0.5917 0.5840 0.0393
0.4687 0.1099 0.3589 0.3589 0.1661 0.1736 0.1706 0.1979 0.3779 0.3745
0.3438 0.3438 0.2202 0.3076 0.3076 0.2819 0.2722 0.2573 0.2459 0.2438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1313.84282033
Ewald energy TEWEN = 352972.09881820
-Hartree energ DENC = -402969.22402953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.74775904
PAW double counting = 61617.55125586 -59995.82091044
entropy T*S EENTRO = -0.00187827
eigenvalues EBANDS = -2409.08651882
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.94205032 eV
energy without entropy = -414.94017205 energy(sigma->0) = -414.94142423
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7572
total energy-change (2. order) :-0.7434454E-03 (-0.9420809E-05)
number of electron 674.0000009 magnetization -0.0073170
augmentation part 200.1233736 magnetization -0.0029562
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.396687 electrons x Angstroem
Tr[quadrupol] -14409.307439
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004604 eV
added-field ion interaction -38.839224 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10750E-01 rms(broyden)= 0.10750E-01
rms(prec ) = 0.12465E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0827
8.3755 5.6071 5.6710 2.9430 2.5126 2.0127 1.3870 1.3870 1.0872 1.0872
0.8460 0.8460 0.9011 0.9011 0.1447 0.7534 0.6221 0.6221 0.6125 0.0407
0.4825 0.1104 0.4486 0.3732 0.3732 0.1661 0.1734 0.1706 0.1942 0.2202
0.3742 0.3573 0.3550 0.2438 0.2464 0.2572 0.2733 0.2882 0.3075 0.3075
0.3060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1314.80846513
Ewald energy TEWEN = 352972.09881820
-Hartree energ DENC = -402970.03899829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.75024679
PAW double counting = 61617.68810088 -59995.95857862
entropy T*S EENTRO = -0.00189130
eigenvalues EBANDS = -2409.23958985
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.94279376 eV
energy without entropy = -414.94090246 energy(sigma->0) = -414.94216333
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6805
total energy-change (2. order) :-0.3579363E-03 (-0.1958383E-05)
number of electron 674.0000009 magnetization 0.0077957
augmentation part 200.1233975 magnetization 0.0075237
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.397652 electrons x Angstroem
Tr[quadrupol] -14409.379852
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004626 eV
added-field ion interaction -37.747226 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97406E-02 rms(broyden)= 0.97405E-02
rms(prec ) = 0.11424E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0899
8.7951 5.6334 5.6834 3.0516 2.4826 2.0638 1.4138 1.4138 1.0985 1.0985
0.8340 0.8340 1.0402 1.0402 0.1472 0.7156 0.7156 0.6238 0.6238 0.5904
0.0430 0.1057 0.4449 0.3860 0.3860 0.1660 0.1733 0.1706 0.1944 0.3715
0.3650 0.2204 0.3397 0.3397 0.3076 0.2990 0.2990 0.2712 0.2546 0.2501
0.2441 0.2464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.90044055
Ewald energy TEWEN = 352972.09881820
-Hartree energ DENC = -402970.35450289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.75105136
PAW double counting = 61617.77575966 -59996.04692780
entropy T*S EENTRO = -0.00188664
eigenvalues EBANDS = -2410.01653746
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.94315170 eV
energy without entropy = -414.94126506 energy(sigma->0) = -414.94252282
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6768
total energy-change (2. order) :-0.2574432E-03 (-0.1702514E-05)
number of electron 674.0000009 magnetization 0.0132549
augmentation part 200.1235003 magnetization 0.0098758
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.398588 electrons x Angstroem
Tr[quadrupol] -14409.452742
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004648 eV
added-field ion interaction -36.646830 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89775E-02 rms(broyden)= 0.89774E-02
rms(prec ) = 0.10608E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0926
8.9508 5.6539 5.7769 3.0698 2.4824 1.9907 1.7368 1.2791 1.2791 1.0937
1.0937 1.1154 0.8358 0.8358 0.1461 0.7387 0.7387 0.6313 0.6313 0.6513
0.0440 0.4412 0.4412 0.1020 0.3734 0.3734 0.1660 0.1731 0.1705 0.1944
0.2209 0.3678 0.3611 0.3455 0.2424 0.2424 0.2464 0.2555 0.2714 0.3163
0.2975 0.2975 0.3066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.00081448
Ewald energy TEWEN = 352972.09881820
-Hartree energ DENC = -402970.65776446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.75185352
PAW double counting = 61617.88144517 -59996.15382987
entropy T*S EENTRO = -0.00187762
eigenvalues EBANDS = -2410.81350187
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.94340914 eV
energy without entropy = -414.94153152 energy(sigma->0) = -414.94278327
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6162
total energy-change (2. order) :-0.4627003E-04 (-0.6452873E-06)
number of electron 674.0000009 magnetization 0.0149780
augmentation part 200.1236979 magnetization 0.0105273
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.397446 electrons x Angstroem
Tr[quadrupol] -14410.424337
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004621 eV
added-field ion interaction -17.568495 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86933E-02 rms(broyden)= 0.86932E-02
rms(prec ) = 0.10139E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0982
9.1434 5.6371 5.9189 3.0987 2.3686 2.0637 2.0637 1.3910 1.3910 1.0675
1.0675 0.8261 0.8261 0.9489 0.9489 0.1467 0.7269 0.7269 0.6048 0.6048
0.5643 0.0551 0.0551 0.4739 0.4739 0.3900 0.3678 0.1663 0.1705 0.1729
0.1936 0.3524 0.3289 0.3289 0.2196 0.3102 0.3065 0.2867 0.2751 0.2709
0.2555 0.2427 0.2447 0.2447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.07917614
Ewald energy TEWEN = 352972.09881820
-Hartree energ DENC = -402970.78488220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.75217056
PAW double counting = 61617.94200810 -59996.21509383
entropy T*S EENTRO = -0.00187298
eigenvalues EBANDS = -2429.76441271
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.94345541 eV
energy without entropy = -414.94158243 energy(sigma->0) = -414.94283109
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 75) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4475
total energy-change (2. order) : 0.5579881E-05 (-0.2175742E-06)
number of electron 674.0000009 magnetization 0.0149780
augmentation part 200.1236979 magnetization 0.0105273
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.397181 electrons x Angstroem
Tr[quadrupol] -14410.842699
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004615 eV
added-field ion interaction -9.261476 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.38620127
Ewald energy TEWEN = 352972.09881820
-Hartree energ DENC = -402970.70696890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.75202682
PAW double counting = 61617.94798744 -59996.22115877
entropy T*S EENTRO = -0.00187259
eigenvalues EBANDS = -2438.14911662
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.94344983 eV
energy without entropy = -414.94157725 energy(sigma->0) = -414.94282564
--------------------------------------------------------------------------------------------------------
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 -73.7109 2 -73.7002 3 -73.7064 4 -73.7099 5 -73.7139
6 -73.7128 7 -73.7113 8 -73.7161 9 -73.7148 10 -73.7007
11 -73.7087 12 -73.6971 13 -73.7112 14 -73.7021 15 -73.7164
16 -73.7082 17 -74.2208 18 -74.2349 19 -74.2217 20 -74.2236
21 -74.2161 22 -74.2344 23 -74.2221 24 -74.2447 25 -74.2289
26 -74.2224 27 -74.2231 28 -74.2198 29 -74.2333 30 -74.2262
31 -74.2249 32 -74.2374 33 -74.2549 34 -74.2202 35 -74.2517
36 -74.2280 37 -74.2140 38 -74.2108 39 -74.2209 40 -74.2201
41 -74.2308 42 -74.2269 43 -74.2289 44 -74.2277 45 -74.2146
46 -74.2266 47 -74.2433 48 -74.2141 49 -73.7544 50 -73.6807
51 -73.7388 52 -73.7030 53 -73.7416 54 -73.6920 55 -73.7263
56 -73.7142 57 -73.7037 58 -73.7122 59 -73.7063 60 -73.7212
61 -73.7265 62 -73.7547 63 -73.7020 64 -73.7114 65 -38.3549
66 -38.5490 67 -39.4169 68 -39.8642 69 -75.8358 70 -75.9940
71 -77.6932 72 -77.1940 73 -95.3776
E-fermi : -0.0586 XC(G=0): -5.1637 alpha+bet : -5.3975
Fermi energy: -0.0586253176
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.9935 1.00000
2 -21.6747 1.00000
3 -20.5229 1.00000
4 -19.2742 1.00000
5 -11.2982 1.00000
6 -9.6591 1.00000
7 -8.6010 1.00000
8 -8.5769 1.00000
9 -8.2933 1.00000
10 -7.8238 1.00000
11 -7.8221 1.00000
12 -7.8194 1.00000
13 -7.8157 1.00000
14 -7.8145 1.00000
15 -7.8109 1.00000
16 -7.6279 1.00000
17 -7.4308 1.00000
18 -7.1817 1.00000
19 -7.1341 1.00000
20 -6.8897 1.00000
21 -6.8887 1.00000
22 -6.8858 1.00000
23 -6.7479 1.00000
24 -6.7462 1.00000
25 -6.7449 1.00000
26 -6.7411 1.00000
27 -6.7335 1.00000
28 -6.7296 1.00000
29 -6.7273 1.00000
30 -6.7235 1.00000
31 -6.7228 1.00000
32 -6.2911 1.00000
33 -6.2848 1.00000
34 -6.2828 1.00000
35 -6.1560 1.00000
36 -5.9962 1.00000
37 -5.9887 1.00000
38 -5.9854 1.00000
39 -5.9842 1.00000
40 -5.9793 1.00000
41 -5.9772 1.00000
42 -5.9743 1.00000
43 -5.9723 1.00000
44 -5.9708 1.00000
45 -5.9678 1.00000
46 -5.9672 1.00000
47 -5.9661 1.00000
48 -5.9607 1.00000
49 -5.9596 1.00000
50 -5.9523 1.00000
51 -5.8871 1.00000
52 -5.8771 1.00000
53 -5.8715 1.00000
54 -5.8197 1.00000
55 -5.8158 1.00000
56 -5.8139 1.00000
57 -5.8121 1.00000
58 -5.8117 1.00000
59 -5.8073 1.00000
60 -5.6579 1.00000
61 -5.6292 1.00000
62 -5.6206 1.00000
63 -5.6182 1.00000
64 -5.6162 1.00000
65 -5.6111 1.00000
66 -5.5018 1.00000
67 -5.4998 1.00000
68 -5.4922 1.00000
69 -5.4900 1.00000
70 -5.4894 1.00000
71 -5.4861 1.00000
72 -5.4036 1.00000
73 -5.1506 1.00000
74 -5.1474 1.00000
75 -5.1448 1.00000
76 -5.1435 1.00000
77 -5.1413 1.00000
78 -5.1340 1.00000
79 -5.0647 1.00000
80 -5.0507 1.00000
81 -5.0403 1.00000
82 -4.9954 1.00000
83 -4.9916 1.00000
84 -4.9858 1.00000
85 -4.9806 1.00000
86 -4.9773 1.00000
87 -4.9746 1.00000
88 -4.9473 1.00000
89 -4.9442 1.00000
90 -4.9415 1.00000
91 -4.9377 1.00000
92 -4.9368 1.00000
93 -4.9350 1.00000
94 -4.7702 1.00000
95 -4.6862 1.00000
96 -4.5513 1.00000
97 -4.5462 1.00000
98 -4.5316 1.00000
99 -4.5285 1.00000
100 -4.5242 1.00000
101 -4.5141 1.00000
102 -4.4861 1.00000
103 -4.4798 1.00000
104 -4.4786 1.00000
105 -4.4752 1.00000
106 -4.4725 1.00000
107 -4.4704 1.00000
108 -4.4684 1.00000
109 -4.4656 1.00000
110 -4.4644 1.00000
111 -4.4623 1.00000
112 -4.4559 1.00000
113 -4.4202 1.00000
114 -4.3478 1.00000
115 -4.3396 1.00000
116 -4.3365 1.00000
117 -4.3346 1.00000
118 -4.3331 1.00000
119 -4.3271 1.00000
120 -4.1032 1.00000
121 -4.0789 1.00000
122 -4.0556 1.00000
123 -4.0496 1.00000
124 -4.0463 1.00000
125 -4.0392 1.00000
126 -4.0326 1.00000
127 -4.0288 1.00000
128 -4.0258 1.00000
129 -3.9618 1.00000
130 -3.9588 1.00000
131 -3.9568 1.00000
132 -3.9194 1.00000
133 -3.8993 1.00000
134 -3.8990 1.00000
135 -3.8905 1.00000
136 -3.8896 1.00000
137 -3.8773 1.00000
138 -3.8736 1.00000
139 -3.8156 1.00000
140 -3.7590 1.00000
141 -3.7473 1.00000
142 -3.7439 1.00000
143 -3.7412 1.00000
144 -3.7373 1.00000
145 -3.7246 1.00000
146 -3.7237 1.00000
147 -3.7205 1.00000
148 -3.6793 1.00000
149 -3.6119 1.00000
150 -3.6106 1.00000
151 -3.5364 1.00000
152 -3.5158 1.00000
153 -3.5137 1.00000
154 -3.5087 1.00000
155 -3.5037 1.00000
156 -3.4974 1.00000
157 -3.4674 1.00000
158 -3.4191 1.00000
159 -3.4158 1.00000
160 -3.4108 1.00000
161 -3.2645 1.00000
162 -3.2587 1.00000
163 -3.2568 1.00000
164 -3.2533 1.00000
165 -3.2488 1.00000
166 -3.2431 1.00000
167 -3.1746 1.00000
168 -3.1542 1.00000
169 -3.1513 1.00000
170 -3.1482 1.00000
171 -3.1392 1.00000
172 -3.1362 1.00000
173 -3.1313 1.00000
174 -3.1163 1.00000
175 -3.0926 1.00000
176 -3.0863 1.00000
177 -3.0845 1.00000
178 -3.0735 1.00000
179 -3.0676 1.00000
180 -3.0614 1.00000
181 -3.0583 1.00000
182 -3.0577 1.00000
183 -3.0530 1.00000
184 -3.0489 1.00000
185 -3.0464 1.00000
186 -3.0463 1.00000
187 -3.0440 1.00000
188 -3.0413 1.00000
189 -3.0356 1.00000
190 -3.0343 1.00000
191 -3.0297 1.00000
192 -3.0260 1.00000
193 -3.0225 1.00000
194 -3.0197 1.00000
195 -2.9576 1.00000
196 -2.9234 1.00000
197 -2.9167 1.00000
198 -2.9149 1.00000
199 -2.9085 1.00000
200 -2.9057 1.00000
201 -2.8712 1.00000
202 -2.8641 1.00000
203 -2.8593 1.00000
204 -2.8456 1.00000
205 -2.8440 1.00000
206 -2.8357 1.00000
207 -2.8225 1.00000
208 -2.7812 1.00000
209 -2.7665 1.00000
210 -2.7558 1.00000
211 -2.7421 1.00000
212 -2.7389 1.00000
213 -2.7303 1.00000
214 -2.7248 1.00000
215 -2.7223 1.00000
216 -2.6958 1.00000
217 -2.4068 1.00000
218 -2.3613 1.00000
219 -2.3555 1.00000
220 -2.3482 1.00000
221 -2.3428 1.00000
222 -2.3402 1.00000
223 -2.3367 1.00000
224 -2.2934 1.00000
225 -2.2920 1.00000
226 -2.2862 1.00000
227 -2.2833 1.00000
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-0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
-0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000
-0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000
0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000
-0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000
0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
-0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000
0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000
0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000
0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000
-0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.71135
E6 (eV) : -19.9414
E8 (eV) : -17.7700
% E8 : 47.12
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65229 1353.65229 1353.65229
Ewald 388608.37542387779.01073************ -542.54939 -161.99371 13.19957
Hartree398871.11306398236.10212************ -333.53090 -134.30700 65.75022
E(xc) -2989.77075 -2990.46223 -3008.90181 -0.89944 -0.20724 -0.21509
Local ************************805385.62794 855.34842 303.39829 -87.11193
n-local 308.45985 309.08279 244.32605 -0.20418 1.03267 -1.23999
augment 3335.25705 3335.18807 3451.49315 0.87778 -0.75998 0.22770
Kinetic 9845.13847 9843.35387 10187.81608 22.73841 -9.86078 10.30704
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.62519 -39.47947 -26.66705 -0.05748 0.02459 -0.02395
-------------------------------------------------------------------------------------
Total -69.02049 -71.08020 5.03357 1.72322 -2.67316 0.89358
in kB -35.75655 -36.82360 2.60768 0.89273 -1.38485 0.46293
external pressure = -23.32 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000
0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550
length of vectors
11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.703E+00 0.349E+00 0.287E+04 0.691E+00 -.312E+00 -.287E+04 0.167E-01 -.402E-01 -.100E+01 -.280E-03 0.364E-03 0.625E-01
0.856E-01 -.128E+01 0.287E+04 -.762E-01 0.128E+01 -.287E+04 -.534E-02 0.966E-03 -.999E+00 0.417E-03 -.229E-02 0.625E-01
-.687E-02 -.396E+00 0.287E+04 0.209E-01 0.408E+00 -.287E+04 -.176E-01 -.189E-01 -.104E+01 0.113E-02 0.121E-02 0.627E-01
0.712E+00 -.210E+01 0.287E+04 -.708E+00 0.210E+01 -.287E+04 -.599E-02 0.587E-03 -.104E+01 0.572E-03 -.170E-02 0.632E-01
0.306E+00 0.187E+01 0.287E+04 -.318E+00 -.185E+01 -.287E+04 0.187E-01 -.230E-01 -.105E+01 -.707E-03 0.207E-02 0.638E-01
0.733E-01 0.492E+00 0.287E+04 -.740E-01 -.495E+00 -.286E+04 -.215E-02 0.206E-02 -.110E+01 0.106E-02 0.124E-03 0.634E-01
-.851E+00 0.231E+01 0.287E+04 0.845E+00 -.229E+01 -.287E+04 0.350E-02 -.338E-01 -.107E+01 0.159E-02 0.287E-02 0.623E-01
0.863E+00 -.166E+00 0.287E+04 -.858E+00 0.153E+00 -.287E+04 -.459E-02 0.200E-01 -.106E+01 -.419E-04 -.474E-03 0.635E-01
-.157E+00 -.202E+01 0.287E+04 0.144E+00 0.202E+01 -.287E+04 0.154E-01 -.996E-03 -.103E+01 0.850E-03 -.177E-02 0.621E-01
0.243E-01 -.383E+00 0.287E+04 -.447E-01 0.415E+00 -.287E+04 0.249E-01 -.324E-01 -.101E+01 -.162E-02 -.189E-03 0.637E-01
-.920E+00 -.120E+01 0.287E+04 0.906E+00 0.120E+01 -.287E+04 0.191E-01 0.400E-02 -.991E+00 -.186E-02 -.278E-02 0.614E-01
0.518E+00 -.722E+00 0.288E+04 -.527E+00 0.756E+00 -.288E+04 0.915E-02 -.407E-01 -.104E+01 0.775E-03 0.821E-03 0.641E-01
-.909E+00 0.658E+00 0.287E+04 0.913E+00 -.687E+00 -.287E+04 -.312E-02 0.301E-01 -.106E+01 0.437E-03 -.395E-03 0.607E-01
-.305E+00 0.168E+01 0.287E+04 0.313E+00 -.167E+01 -.287E+04 -.101E-01 -.140E-01 -.103E+01 -.692E-04 0.248E-02 0.623E-01
-.113E+00 0.603E+00 0.287E+04 0.120E+00 -.617E+00 -.287E+04 -.439E-02 0.146E-01 -.989E+00 -.143E-02 -.144E-02 0.611E-01
0.914E+00 0.130E+01 0.287E+04 -.918E+00 -.129E+01 -.287E+04 0.741E-02 -.109E-01 -.102E+01 -.816E-03 0.110E-02 0.643E-01
0.327E+00 -.211E+01 0.106E+04 -.334E+00 0.213E+01 -.106E+04 0.100E-01 -.172E-01 -.366E+00 0.711E-05 -.198E-02 -.197E-01
-.207E+01 0.270E+00 0.107E+04 0.208E+01 -.230E+00 -.107E+04 -.829E-02 -.396E-01 -.427E+00 0.250E-02 0.595E-03 -.223E-01
-.255E+01 -.313E+01 0.107E+04 0.256E+01 0.315E+01 -.107E+04 -.195E-01 -.170E-01 -.380E+00 0.444E-03 0.560E-03 -.222E-01
0.322E+01 0.792E+00 0.107E+04 -.321E+01 -.756E+00 -.107E+04 0.444E-02 -.326E-01 -.322E+00 0.540E-03 0.151E-03 -.176E-01
0.799E-01 0.111E+01 0.106E+04 -.699E-01 -.112E+01 -.106E+04 -.965E-02 0.596E-02 -.376E+00 -.224E-02 -.235E-02 -.197E-01
0.310E+01 0.420E+01 0.106E+04 -.300E+01 -.418E+01 -.106E+04 -.922E-01 -.152E-01 -.471E+00 -.259E-02 0.172E-02 -.180E-01
0.159E-01 -.202E+01 0.106E+04 0.168E-01 0.204E+01 -.106E+04 -.339E-01 -.174E-01 -.357E+00 -.118E-02 0.189E-04 -.184E-01
0.344E+00 0.240E+01 0.106E+04 -.272E+00 -.237E+01 -.106E+04 -.710E-01 -.111E-01 -.462E+00 0.977E-03 0.404E-03 -.182E-01
-.334E+01 0.597E-01 0.108E+04 0.333E+01 -.304E-01 -.108E+04 0.958E-02 -.213E-01 -.377E+00 -.491E-03 0.266E-02 -.222E-01
-.510E+00 -.557E+01 0.107E+04 0.503E+00 0.555E+01 -.107E+04 0.138E-01 0.266E-01 -.340E+00 -.117E-02 0.177E-03 -.201E-01
0.223E+01 0.823E+00 0.108E+04 -.224E+01 -.835E+00 -.108E+04 0.281E-02 0.204E-01 -.298E+00 -.253E-02 0.245E-02 -.180E-01
0.250E+01 -.445E+01 0.107E+04 -.252E+01 0.444E+01 -.107E+04 0.242E-01 0.143E-01 -.344E+00 0.758E-03 -.225E-02 -.176E-01
-.292E+01 0.377E+01 0.106E+04 0.288E+01 -.378E+01 -.106E+04 0.396E-01 0.835E-02 -.407E+00 0.363E-02 0.104E-03 -.201E-01
0.194E-01 0.568E+00 0.106E+04 -.547E-01 -.586E+00 -.106E+04 0.414E-01 0.222E-01 -.419E+00 0.151E-02 -.314E-02 -.190E-01
0.247E-02 0.571E+01 0.106E+04 -.450E-01 -.572E+01 -.106E+04 0.429E-01 0.118E-01 -.401E+00 -.202E-02 0.162E-02 -.201E-01
-.130E+00 -.252E+01 0.105E+04 0.121E+00 0.244E+01 -.105E+04 0.115E-01 0.710E-01 -.480E+00 0.191E-02 -.721E-03 -.185E-01
0.105E+02 0.171E+02 -.755E+03 -.104E+02 -.170E+02 0.755E+03 -.995E-01 -.267E-01 0.137E+00 -.708E-02 0.816E-03 -.126E+00
0.137E+02 -.548E+01 -.735E+03 -.137E+02 0.547E+01 0.735E+03 0.394E-01 0.229E-01 0.369E+00 -.298E-02 0.901E-03 -.121E+00
0.849E+01 0.895E+01 -.773E+03 -.849E+01 -.894E+01 0.773E+03 0.266E-01 0.450E-02 0.355E+00 0.924E-03 -.887E-04 -.121E+00
0.230E+01 -.459E+01 -.768E+03 -.233E+01 0.457E+01 0.768E+03 0.260E-01 0.329E-01 0.408E+00 0.544E-02 0.216E-02 -.121E+00
0.231E+01 0.137E+02 -.782E+03 -.230E+01 -.137E+02 0.781E+03 -.160E-02 0.302E-01 0.358E+00 -.224E-02 -.569E-02 -.122E+00
-.397E+01 -.531E+01 -.784E+03 0.397E+01 0.531E+01 0.784E+03 0.136E-02 0.861E-02 0.403E+00 0.243E-02 0.152E-02 -.119E+00
0.231E+01 0.617E+01 -.785E+03 -.232E+01 -.620E+01 0.785E+03 0.523E-02 0.298E-01 0.384E+00 -.261E-02 -.475E-04 -.119E+00
0.686E+01 -.564E+01 -.775E+03 -.684E+01 0.571E+01 0.775E+03 -.211E-01 -.731E-01 0.417E+00 0.467E-03 -.297E-02 -.117E+00
-.150E+02 -.797E+01 -.746E+03 0.150E+02 0.795E+01 0.745E+03 0.117E-02 0.196E-01 0.319E+00 0.402E-02 0.413E-02 -.128E+00
-.800E+01 0.135E+02 -.741E+03 0.806E+01 -.135E+02 0.741E+03 -.904E-01 0.468E-01 0.385E+00 -.284E-03 -.231E-02 -.131E+00
-.183E+01 -.856E+01 -.716E+03 0.186E+01 0.857E+01 0.716E+03 -.197E-01 -.316E-01 0.284E+00 -.636E-02 0.324E-02 -.129E+00
-.907E+01 0.511E+01 -.769E+03 0.909E+01 -.522E+01 0.769E+03 -.318E-01 0.136E+00 0.438E+00 0.646E-02 -.309E-02 -.126E+00
-.655E+01 -.148E+02 -.754E+03 0.653E+01 0.149E+02 0.754E+03 0.297E-01 -.108E+00 0.478E+00 -.604E-03 0.549E-02 -.122E+00
-.172E+01 -.683E+00 -.789E+03 0.171E+01 0.692E+00 0.789E+03 0.112E-01 -.113E-01 0.343E+00 0.136E-02 -.208E-03 -.121E+00
0.375E+01 -.173E+02 -.767E+03 -.376E+01 0.173E+02 0.767E+03 0.109E-01 0.517E-02 0.317E+00 -.230E-02 0.112E-02 -.121E+00
-.286E+01 0.643E+01 -.785E+03 0.287E+01 -.643E+01 0.784E+03 -.144E-01 0.599E-02 0.360E+00 0.348E-02 -.536E-02 -.123E+00
0.931E+01 0.532E+02 -.241E+04 -.961E+01 -.539E+02 0.241E+04 0.352E+00 0.747E+00 0.219E+01 -.172E-01 -.132E-02 -.256E+00
0.233E+02 0.583E+02 -.261E+04 -.233E+02 -.585E+02 0.261E+04 0.516E-01 0.279E+00 0.911E+00 -.167E-01 -.174E-01 -.215E+00
0.643E+02 0.530E+02 -.251E+04 -.649E+02 -.538E+02 0.251E+04 0.638E+00 0.775E+00 0.228E+01 -.193E-01 -.404E-03 -.214E+00
-.123E+02 0.633E+02 -.258E+04 0.124E+02 -.634E+02 0.258E+04 -.252E-01 0.168E+00 0.769E+00 0.224E-02 -.284E-01 -.230E+00
0.192E+02 -.779E+02 -.246E+04 -.189E+02 0.787E+02 0.246E+04 -.218E+00 -.824E+00 0.188E+01 -.178E-01 0.158E-01 -.219E+00
0.101E+02 -.229E+02 -.263E+04 -.101E+02 0.230E+02 0.263E+04 0.720E-01 -.540E-01 0.825E+00 -.155E-02 -.742E-02 -.199E+00
0.489E+02 -.299E+02 -.257E+04 -.492E+02 0.301E+02 0.257E+04 0.348E+00 -.231E+00 0.114E+01 -.360E-02 0.511E-02 -.195E+00
0.756E+01 0.733E+01 -.264E+04 -.757E+01 -.731E+01 0.264E+04 0.181E-01 0.197E-02 0.917E+00 -.776E-03 -.114E-01 -.196E+00
0.124E+02 0.197E+02 -.264E+04 -.125E+02 -.198E+02 0.264E+04 0.458E-01 0.118E+00 0.912E+00 -.143E-02 -.386E-02 -.195E+00
0.156E+01 0.113E+02 -.262E+04 -.164E+01 -.113E+02 0.262E+04 0.642E-01 0.253E-01 0.940E+00 0.142E-01 0.119E-02 -.201E+00
-.240E+02 0.195E+02 -.263E+04 0.240E+02 -.195E+02 0.263E+04 -.870E-03 0.781E-01 0.865E+00 0.160E-01 -.134E-01 -.207E+00
-.711E+02 0.203E+02 -.251E+04 0.715E+02 -.205E+02 0.251E+04 -.493E+00 0.189E+00 0.830E+00 0.231E-01 0.524E-03 -.241E+00
-.111E+02 -.190E+02 -.264E+04 0.112E+02 0.190E+02 0.264E+04 -.578E-01 -.710E-01 0.885E+00 0.275E-02 0.715E-02 -.195E+00
-.403E+02 -.775E+02 -.247E+04 0.407E+02 0.778E+02 0.247E+04 -.412E+00 -.371E+00 0.233E+00 0.454E-02 0.255E-01 -.226E+00
-.625E+01 -.464E+02 -.262E+04 0.629E+01 0.465E+02 0.262E+04 -.352E-01 -.129E+00 0.865E+00 -.446E-03 0.110E-01 -.199E+00
-.320E+02 -.289E+02 -.262E+04 0.320E+02 0.289E+02 0.262E+04 -.358E-01 -.450E-01 0.904E+00 0.176E-01 0.145E-01 -.203E+00
-.359E+02 0.585E+02 -.267E+03 0.355E+02 -.573E+02 0.266E+03 -.175E+01 0.297E+01 0.253E+00 0.380E-02 -.111E-02 -.567E-01
-.424E+02 -.554E+02 -.268E+03 0.439E+02 0.575E+02 0.265E+03 -.249E+01 -.333E+01 0.331E+01 0.295E-02 0.969E-02 -.371E-01
-.387E+02 0.309E+02 -.306E+03 0.464E+02 -.338E+02 0.308E+03 -.740E+01 0.323E+01 -.171E+01 -.162E-01 0.487E-02 -.398E-01
0.185E+02 -.953E+02 -.319E+03 -.185E+02 0.104E+03 0.321E+03 0.125E+00 -.819E+01 -.143E+01 -.956E-02 0.717E-02 -.251E-01
-.234E+02 -.723E+02 -.169E+04 0.273E+01 0.734E+02 0.171E+04 0.230E+02 -.275E+01 -.234E+02 -.963E-03 0.752E-01 -.311E+00
0.173E+03 0.399E+01 -.182E+04 -.207E+03 -.287E+02 0.180E+04 0.343E+02 0.243E+02 0.115E+02 -.718E-01 0.243E-01 -.174E+00
-.290E+03 0.157E+03 -.158E+04 0.330E+03 -.173E+03 0.156E+04 -.392E+02 0.146E+02 0.208E+02 0.204E+00 -.819E-01 -.198E+00
0.206E+03 -.135E+03 -.161E+04 -.241E+03 0.159E+03 0.161E+04 0.364E+02 -.252E+02 0.272E+01 -.197E+00 0.147E+00 -.807E-01
-.823E+01 0.904E+02 -.171E+04 0.855E+01 -.957E+02 0.172E+04 -.275E+01 0.609E+01 -.112E+02 0.153E-01 -.157E-01 -.434E-02
-----------------------------------------------------------------------------------------------
-.404E+02 -.125E+02 0.441E+01 0.114E-12 0.199E-12 0.100E-10 0.404E+02 0.123E+02 0.118E+01 -.673E-01 0.167E+00 -.559E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00283 6.36698 0.01942 0.003861 -0.002065 -0.006804
9.61916 8.76699 0.01402 0.004521 -0.004731 0.003463
8.23373 6.36747 0.01914 -0.002416 -0.005264 -0.026908
6.84540 8.76793 0.02350 -0.001183 -0.003329 -0.013220
12.38803 3.96508 0.02112 0.006156 -0.003369 -0.011567
11.00522 1.56284 0.02946 -0.001777 -0.001213 -0.004867
9.61927 3.96489 0.02204 -0.001208 -0.004388 -0.018472
2.69083 1.56578 0.02255 0.000430 0.006610 0.005887
15.16015 8.76689 0.02712 0.003472 -0.002188 -0.005032
13.77225 6.36774 0.01574 0.002664 -0.000849 -0.005995
12.38808 8.76585 0.02058 0.002164 -0.003469 0.003164
5.45908 6.36735 0.01428 0.001298 -0.005641 -0.014226
8.23168 1.56181 0.02558 0.000556 0.000992 -0.004049
6.84773 3.96344 0.01842 -0.002179 -0.000979 -0.011046
5.46057 1.56369 0.02732 0.001486 0.000036 -0.001226
4.07394 3.96374 0.01948 0.002960 -0.001332 -0.016784
12.38907 7.16222 2.31743 0.002556 -0.002792 0.002106
11.00656 4.75899 2.31614 -0.000012 0.001214 -0.017862
9.62082 7.16509 2.31290 -0.001928 0.002681 -0.007189
13.77510 4.76113 2.30850 0.013873 0.003441 0.008574
11.00559 9.56144 2.32196 -0.001935 -0.001644 0.005393
4.08212 2.36413 2.32669 0.006067 0.009925 -0.007075
8.23728 9.56814 2.31265 -0.002308 -0.000917 -0.002331
12.39706 2.35971 2.32235 0.002446 0.011209 0.003524
8.23473 4.75986 2.30849 -0.004357 0.010921 -0.019986
6.84490 7.16296 2.30734 0.005979 0.003322 0.000011
5.46127 4.75903 2.30537 -0.005185 0.011479 0.005971
15.16031 7.16070 2.31241 0.005708 -0.002937 -0.000103
9.62070 2.35670 2.31897 -0.000814 0.005794 -0.002483
13.77381 9.56178 2.32502 0.007429 0.001243 -0.005111
6.84723 2.36067 2.32240 -0.001729 -0.000038 -0.010036
16.54854 9.55957 2.32942 0.004251 -0.003753 -0.002861
5.46673 3.15796 4.58375 -0.029569 -0.006479 -0.066469
4.07026 5.55544 4.55291 0.017725 0.007656 -0.003417
2.68924 3.15536 4.57973 0.030538 0.012030 0.014697
12.38685 5.55256 4.57074 0.000606 0.008740 -0.017305
6.84596 0.75709 4.58758 0.006074 0.007690 -0.016516
11.00390 7.95909 4.58174 0.004568 0.010551 -0.022981
4.07601 0.76179 4.58455 0.000829 0.000099 -0.014116
13.77635 7.96498 4.57513 -0.001486 -0.006387 -0.009054
9.62670 5.55610 4.56191 0.002886 0.002908 -0.039391
8.24402 3.15139 4.56480 -0.025444 0.024407 0.001491
6.85086 5.56185 4.54639 0.003039 -0.019249 -0.003229
11.01305 3.14448 4.57446 -0.011849 0.025289 -0.019394
8.23209 7.97898 4.55662 0.008135 0.001432 -0.024577
1.30470 0.75994 4.58732 0.004588 -0.003424 -0.024500
5.46135 7.96134 4.57850 -0.000092 -0.002998 -0.025465
9.62160 0.75525 4.58876 -0.005932 0.006012 -0.020827
6.84571 3.94572 6.83018 0.029663 0.069444 0.086020
5.45505 1.54390 6.88973 0.020589 0.028331 -0.006601
4.04938 3.95311 6.85581 0.070942 0.041220 0.033243
8.23385 1.54785 6.88225 0.004180 0.048691 0.029661
5.46067 6.36615 6.82830 0.014136 -0.003092 -0.044411
15.15703 8.75841 6.89013 0.010633 -0.001424 -0.010266
13.75918 6.36461 6.84350 0.006069 0.008558 0.010306
12.38781 8.75741 6.88792 0.000763 0.009379 -0.010791
2.68309 1.55034 6.89027 0.006380 0.001027 -0.013925
12.38401 3.95332 6.88070 0.001846 0.009759 -0.022021
11.00347 1.55073 6.89384 -0.000755 0.010070 -0.026825
9.64105 3.95204 6.85075 -0.087780 -0.000095 0.039545
9.62091 8.76433 6.88294 -0.004123 -0.002473 -0.028367
8.25599 6.38822 6.80928 -0.051025 -0.105852 0.121885
6.84959 8.76402 6.88422 0.000196 -0.010280 -0.030712
11.00702 6.35952 6.88149 0.004510 0.003506 -0.041881
8.28121 3.73320 9.34716 -2.045324 4.078677 -0.226073
8.13671 5.41991 8.74957 -0.973065 -1.228787 1.173495
5.55797 4.81519 9.51637 0.320736 0.335704 0.052651
4.68730 6.12955 9.48137 0.138265 0.051738 0.116884
7.64358 4.76914 9.44188 2.165782 -1.472819 -4.166280
4.67140 5.17229 9.30829 -0.518288 -0.317397 -0.156732
8.74614 3.61602 10.93218 1.329241 -1.188691 0.244692
6.39950 4.90533 11.50572 1.925010 -1.172979 -0.124041
7.60864 4.04387 11.70118 -2.424043 0.721539 3.468734
-----------------------------------------------------------------------------------
total drift: 0.001653 -0.001146 -0.004261
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -452.6547953948 eV
energy without entropy= -452.6529228057 energy(sigma->0) = -452.65417120
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.201 7.791
2 0.375 0.213 7.202 7.791
3 0.375 0.214 7.202 7.791
4 0.375 0.214 7.202 7.791
5 0.375 0.214 7.202 7.791
6 0.376 0.214 7.202 7.792
7 0.375 0.214 7.202 7.791
8 0.376 0.214 7.202 7.791
9 0.375 0.214 7.202 7.791
10 0.375 0.213 7.203 7.791
11 0.375 0.214 7.201 7.791
12 0.374 0.213 7.203 7.791
13 0.375 0.214 7.202 7.791
14 0.375 0.213 7.203 7.791
15 0.375 0.215 7.201 7.791
16 0.375 0.214 7.202 7.791
17 0.365 0.273 7.197 7.835
18 0.366 0.274 7.196 7.836
19 0.365 0.273 7.197 7.835
20 0.365 0.274 7.198 7.837
21 0.365 0.272 7.198 7.835
22 0.366 0.273 7.196 7.836
23 0.365 0.273 7.197 7.836
24 0.366 0.274 7.195 7.835
25 0.366 0.274 7.197 7.837
26 0.365 0.273 7.198 7.836
27 0.366 0.274 7.198 7.837
28 0.365 0.273 7.198 7.836
29 0.366 0.274 7.196 7.835
30 0.365 0.273 7.197 7.835
31 0.365 0.273 7.197 7.836
32 0.365 0.273 7.195 7.834
33 0.366 0.275 7.192 7.833
34 0.366 0.274 7.199 7.839
35 0.366 0.275 7.193 7.834
36 0.365 0.273 7.198 7.836
37 0.365 0.272 7.198 7.835
38 0.364 0.271 7.198 7.834
39 0.365 0.273 7.198 7.835
40 0.365 0.273 7.198 7.835
41 0.367 0.274 7.198 7.839
42 0.366 0.274 7.197 7.838
43 0.367 0.275 7.198 7.840
44 0.366 0.274 7.198 7.839
45 0.366 0.273 7.201 7.841
46 0.366 0.274 7.197 7.837
47 0.366 0.274 7.194 7.834
48 0.365 0.273 7.198 7.837
49 0.365 0.215 7.213 7.793
50 0.374 0.213 7.206 7.794
51 0.364 0.212 7.207 7.784
52 0.375 0.215 7.204 7.795
53 0.368 0.215 7.213 7.796
54 0.375 0.214 7.204 7.793
55 0.377 0.216 7.207 7.800
56 0.376 0.215 7.201 7.793
57 0.375 0.215 7.203 7.793
58 0.376 0.215 7.203 7.794
59 0.375 0.215 7.202 7.792
60 0.376 0.217 7.211 7.804
61 0.377 0.217 7.200 7.794
62 0.383 0.227 7.217 7.826
63 0.375 0.214 7.203 7.793
64 0.375 0.215 7.203 7.794
65 0.894 0.397 0.203 1.493
66 1.079 0.568 0.277 1.923
67 1.162 0.655 0.353 2.170
68 1.180 0.633 0.353 2.166
69 0.153 0.621 0.000 0.774
70 0.147 0.640 0.000 0.788
71 0.156 0.627 0.000 0.783
72 0.157 0.615 0.000 0.773
73 0.529 0.679 0.112 1.320
--------------------------------------------------
tot 29.15 21.06 462.14 512.34
magnetization (x)
# of ion s p d tot
------------------------------------------
1 -0.000 -0.000 0.000 0.000
2 -0.000 -0.000 0.000 0.000
3 0.000 -0.000 0.000 0.000
4 -0.000 -0.000 0.000 0.000
5 -0.000 -0.000 0.000 0.000
6 0.000 -0.000 0.000 0.000
7 0.000 -0.000 0.000 0.000
8 -0.000 -0.000 0.000 0.000
9 -0.000 -0.000 0.000 0.000
10 -0.000 -0.000 0.000 0.000
11 -0.000 -0.000 0.000 0.000
12 -0.000 -0.000 0.000 0.000
13 0.000 -0.000 0.000 0.000
14 -0.000 -0.000 0.000 0.000
15 -0.000 -0.000 0.000 0.000
16 -0.000 -0.000 0.000 0.000
17 -0.000 -0.000 0.000 0.000
18 -0.000 -0.000 0.000 0.000
19 -0.000 -0.000 0.000 0.000
20 -0.000 -0.000 0.000 0.000
21 -0.000 -0.000 0.000 0.000
22 -0.000 -0.000 0.000 0.000
23 -0.000 -0.000 0.000 0.000
24 -0.000 -0.000 0.000 0.000
25 -0.000 -0.000 0.000 0.000
26 -0.000 -0.000 0.000 0.000
27 -0.000 -0.000 0.000 0.000
28 -0.000 -0.000 0.000 0.000
29 -0.000 -0.000 0.000 0.000
30 -0.000 -0.000 0.000 0.000
31 -0.000 -0.000 0.000 0.000
32 -0.000 -0.000 0.000 0.000
33 -0.000 -0.000 0.000 0.000
34 -0.000 -0.000 0.000 0.000
35 -0.000 -0.000 0.000 0.000
36 -0.000 -0.000 0.000 0.000
37 -0.000 -0.000 0.000 0.000
38 -0.000 -0.000 0.000 0.000
39 -0.000 -0.000 0.000 0.000
40 -0.000 -0.000 0.000 0.000
41 -0.000 -0.000 0.000 0.000
42 -0.000 -0.000 0.000 0.000
43 -0.000 -0.000 0.000 0.000
44 -0.000 -0.000 0.000 0.000
45 -0.000 -0.000 0.000 0.000
46 -0.000 -0.000 0.000 0.000
47 -0.000 -0.000 0.000 0.000
48 -0.000 -0.000 0.000 0.000
49 -0.000 -0.000 0.000 0.000
50 0.000 -0.000 0.000 0.000
51 -0.000 -0.000 0.000 0.000
52 0.000 -0.000 0.000 0.000
53 -0.000 -0.000 0.000 0.000
54 0.000 -0.000 0.000 0.000
55 0.000 -0.000 0.000 0.000
56 0.000 -0.000 0.000 0.000
57 0.000 -0.000 0.000 0.000
58 0.000 -0.000 0.000 0.000
59 0.000 -0.000 0.000 0.000
60 0.000 -0.000 0.000 0.000
61 0.000 -0.000 0.000 0.000
62 0.000 -0.000 0.000 0.000
63 0.000 -0.000 0.000 0.000
64 0.000 -0.000 0.000 0.000
65 -0.000 0.000 0.000 0.000
66 0.000 0.000 0.000 0.000
67 0.000 0.000 0.000 0.000
68 0.000 0.000 0.000 0.000
69 0.000 0.000 0.000 0.000
70 -0.000 0.000 0.000 0.000
71 -0.000 -0.000 0.000 -0.000
72 -0.000 -0.000 0.000 -0.000
73 -0.000 -0.000 -0.000 -0.000
--------------------------------------------------
tot -0.00 -0.00 0.01 0.01
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 6935.681
User time (sec): 5378.127
System time (sec): 1557.554
Elapsed time (sec): 6938.426
Maximum memory used (kb): 210880.
Average memory used (kb): N/A
Minor page faults: 142308
Major page faults: 0
Voluntary context switches: 3561