iterations/neb3_max2_image05_iter1_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 2024.10.16 15:27:02
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.661 0.663 0.001- 3 2.77 10 2.77 2 2.77 11 2.77 7 2.77 5 2.77 19 2.80 17 2.80
18 2.80
2 0.411 0.913 0.001- 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 2.80
3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 12 2.77 7 2.77 14 2.77 19 2.80 26 2.80
25 2.80
4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 3 2.77 8 2.77 2 2.77 23 2.79 26 2.80
32 2.80
5 0.911 0.413 0.001- 7 2.77 8 2.77 1 2.77 6 2.77 16 2.77 10 2.77 20 2.79 18 2.80
24 2.81
6 0.911 0.163 0.001- 4 2.77 9 2.77 8 2.77 5 2.77 13 2.77 7 2.77 29 2.79 24 2.79
32 2.81
7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 13 2.77 3 2.77 25 2.79 18 2.80
29 2.81
8 0.161 0.163 0.001- 16 2.77 15 2.77 5 2.77 6 2.77 2 2.77 4 2.77 23 2.80 22 2.80
24 2.80
9 0.911 0.913 0.001- 13 2.77 6 2.77 4 2.77 12 2.77 10 2.77 11 2.77 28 2.79 30 2.80
32 2.80
10 0.911 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.77 20 2.80 17 2.80
28 2.80
11 0.661 0.913 0.001- 2 2.77 15 2.77 10 2.77 13 2.77 1 2.77 9 2.77 17 2.80 21 2.80
30 2.80
12 0.161 0.663 0.001- 9 2.77 4 2.77 3 2.77 16 2.77 10 2.77 14 2.77 27 2.80 26 2.80
28 2.80
13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 31 2.79 29 2.80
30 2.80
14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 16 2.77 3 2.77 12 2.77 27 2.79 25 2.79
31 2.80
15 0.411 0.163 0.001- 2 2.77 11 2.77 8 2.77 13 2.77 14 2.77 16 2.77 22 2.79 31 2.80
21 2.80
16 0.161 0.413 0.000- 8 2.77 15 2.77 5 2.77 14 2.77 12 2.77 10 2.77 27 2.79 20 2.79
22 2.81
17 0.744 0.746 0.080- 36 2.77 40 2.77 38 2.77 19 2.77 30 2.77 21 2.77 20 2.77 28 2.77
18 2.77 11 2.80 1 2.80 10 2.80
18 0.745 0.495 0.080- 41 2.76 36 2.76 20 2.77 29 2.77 25 2.77 24 2.77 17 2.77 19 2.78
44 2.78 5 2.80 7 2.80 1 2.80
19 0.494 0.746 0.080- 45 2.76 41 2.77 21 2.77 17 2.77 38 2.77 23 2.77 26 2.77 25 2.78
18 2.78 1 2.80 3 2.80 2 2.80
20 0.995 0.496 0.079- 34 2.75 36 2.77 27 2.77 28 2.77 18 2.77 24 2.77 22 2.77 17 2.77
35 2.78 5 2.79 16 2.79 10 2.80
21 0.495 0.996 0.080- 39 2.77 38 2.77 19 2.77 23 2.77 37 2.77 30 2.77 31 2.77 17 2.77
22 2.77 11 2.80 15 2.80 2 2.80
22 0.245 0.246 0.080- 33 2.76 35 2.77 27 2.77 23 2.77 31 2.77 24 2.77 21 2.77 20 2.77
39 2.77 15 2.79 8 2.80 16 2.81
23 0.245 0.996 0.080- 45 2.76 24 2.77 22 2.77 21 2.77 39 2.77 19 2.77 32 2.77 46 2.78
26 2.78 4 2.79 8 2.80 2 2.80
24 0.995 0.246 0.080- 35 2.75 44 2.76 23 2.77 22 2.77 20 2.77 18 2.77 46 2.77 29 2.77
32 2.78 6 2.79 8 2.80 5 2.81
25 0.495 0.496 0.080- 43 2.76 41 2.76 18 2.77 26 2.77 31 2.77 42 2.77 27 2.77 19 2.78
29 2.78 7 2.79 14 2.79 3 2.80
26 0.244 0.746 0.080- 43 2.76 45 2.76 32 2.76 28 2.77 27 2.77 25 2.77 19 2.77 23 2.78
47 2.78 4 2.80 12 2.80 3 2.80
27 0.244 0.496 0.079- 43 2.76 34 2.76 22 2.77 28 2.77 20 2.77 26 2.77 31 2.77 25 2.77
33 2.78 14 2.79 16 2.79 12 2.80
28 0.995 0.746 0.080- 34 2.75 32 2.77 26 2.77 40 2.77 27 2.77 20 2.77 17 2.77 30 2.77
47 2.78 9 2.79 10 2.80 12 2.80
29 0.745 0.245 0.080- 42 2.75 44 2.76 30 2.77 18 2.77 31 2.77 24 2.77 32 2.77 25 2.78
48 2.78 6 2.79 13 2.80 7 2.81
30 0.744 0.996 0.080- 40 2.76 37 2.77 29 2.77 21 2.77 48 2.77 31 2.77 17 2.77 28 2.77
32 2.77 9 2.80 11 2.80 13 2.80
31 0.495 0.246 0.080- 33 2.76 42 2.76 22 2.77 21 2.77 30 2.77 25 2.77 27 2.77 29 2.77
37 2.78 13 2.79 15 2.80 14 2.80
32 0.995 0.995 0.080- 46 2.76 48 2.76 26 2.76 28 2.77 47 2.77 30 2.77 23 2.77 29 2.77
24 2.78 9 2.80 4 2.80 6 2.81
33 0.328 0.328 0.157- 31 2.76 22 2.76 39 2.77 37 2.77 49 2.77 43 2.77 34 2.78 27 2.78
35 2.78 42 2.78 51 2.78 50 2.82
34 0.078 0.578 0.157- 28 2.75 20 2.75 27 2.76 47 2.77 36 2.77 35 2.77 43 2.77 33 2.78
40 2.78 51 2.80 53 2.80 55 2.80
35 0.078 0.328 0.157- 24 2.75 51 2.76 44 2.77 22 2.77 46 2.77 39 2.77 36 2.77 34 2.77
20 2.78 33 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 35 2.77 44 2.77 34 2.77 38 2.77
55 2.77 40 2.78 64 2.81 58 2.81
37 0.578 0.079 0.158- 30 2.77 40 2.77 33 2.77 21 2.77 42 2.77 48 2.77 38 2.77 39 2.77
31 2.78 50 2.80 52 2.80 56 2.80
38 0.578 0.829 0.158- 21 2.77 17 2.77 19 2.77 40 2.77 45 2.77 41 2.77 37 2.77 36 2.77
39 2.77 61 2.80 64 2.80 56 2.80
39 0.328 0.079 0.158- 45 2.76 33 2.77 21 2.77 35 2.77 23 2.77 46 2.77 22 2.77 38 2.77
37 2.77 50 2.80 61 2.80 57 2.80
40 0.828 0.829 0.157- 30 2.76 48 2.77 37 2.77 17 2.77 28 2.77 38 2.77 47 2.77 55 2.77
34 2.78 36 2.78 54 2.81 56 2.81
41 0.579 0.578 0.157- 18 2.76 25 2.76 36 2.76 19 2.77 42 2.77 38 2.77 62 2.77 44 2.77
43 2.78 45 2.79 64 2.81 60 2.81
42 0.579 0.328 0.157- 29 2.75 31 2.76 44 2.76 48 2.77 41 2.77 37 2.77 25 2.77 49 2.77
33 2.78 43 2.78 60 2.80 52 2.82
43 0.328 0.579 0.157- 25 2.76 26 2.76 27 2.76 47 2.77 33 2.77 34 2.77 41 2.78 42 2.78
45 2.78 62 2.79 49 2.80 53 2.80
44 0.829 0.328 0.158- 29 2.76 46 2.76 42 2.76 24 2.76 35 2.77 48 2.77 36 2.77 41 2.77
18 2.78 58 2.79 60 2.80 59 2.81
45 0.327 0.830 0.157- 23 2.76 46 2.76 26 2.76 19 2.76 39 2.76 38 2.77 47 2.77 62 2.78
43 2.78 41 2.79 61 2.81 63 2.81
46 0.078 0.079 0.158- 32 2.76 45 2.76 44 2.76 48 2.77 35 2.77 39 2.77 24 2.77 47 2.78
23 2.78 57 2.79 63 2.80 59 2.80
47 0.078 0.828 0.158- 43 2.77 32 2.77 34 2.77 45 2.77 40 2.77 53 2.77 48 2.77 46 2.78
28 2.78 26 2.78 63 2.80 54 2.81
48 0.828 0.078 0.158- 32 2.76 40 2.77 44 2.77 42 2.77 46 2.77 30 2.77 37 2.77 47 2.77
29 2.78 59 2.80 52 2.80 54 2.80
49 0.413 0.410 0.235- 52 2.76 50 2.77 33 2.77 42 2.77 60 2.77 53 2.78 51 2.79 43 2.80
62 2.80
50 0.412 0.161 0.237- 61 2.76 56 2.76 49 2.77 51 2.77 52 2.77 57 2.78 37 2.80 39 2.80
33 2.82
51 0.161 0.410 0.235- 57 2.76 35 2.76 58 2.76 50 2.77 33 2.78 53 2.79 55 2.79 49 2.79
34 2.80
52 0.662 0.161 0.237- 49 2.76 54 2.76 59 2.77 56 2.77 60 2.77 50 2.77 48 2.80 37 2.80
42 2.82
53 0.161 0.661 0.236- 47 2.77 54 2.78 49 2.78 63 2.78 51 2.79 55 2.79 62 2.79 34 2.80
43 2.80
54 0.911 0.912 0.237- 52 2.76 56 2.77 59 2.77 55 2.78 53 2.78 63 2.78 48 2.80 47 2.81
40 2.81
55 0.909 0.662 0.235- 64 2.75 56 2.76 58 2.77 36 2.77 40 2.77 54 2.78 53 2.79 51 2.79
34 2.80
56 0.661 0.912 0.237- 55 2.76 50 2.76 61 2.77 52 2.77 54 2.77 64 2.77 37 2.80 38 2.80
40 2.81
57 0.161 0.161 0.237- 51 2.76 63 2.76 61 2.77 59 2.77 50 2.78 58 2.78 46 2.79 39 2.80
35 2.81
58 0.911 0.411 0.237- 60 2.76 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.79 35 2.81
36 2.81
59 0.911 0.161 0.237- 60 2.77 52 2.77 58 2.77 57 2.77 54 2.77 63 2.77 48 2.80 46 2.80
44 2.81
60 0.662 0.411 0.237- 58 2.76 59 2.77 52 2.77 64 2.77 49 2.77 62 2.78 44 2.80 42 2.80
41 2.81
61 0.411 0.912 0.237- 62 2.76 50 2.76 57 2.77 56 2.77 63 2.77 64 2.77 38 2.80 39 2.80
45 2.81
62 0.412 0.663 0.235- 66 2.19 61 2.76 64 2.76 63 2.77 41 2.77 45 2.78 60 2.78 43 2.79
53 2.79 49 2.80
63 0.162 0.912 0.237- 57 2.76 62 2.77 61 2.77 59 2.77 54 2.78 53 2.78 47 2.80 46 2.80
45 2.81
64 0.661 0.662 0.237- 55 2.75 62 2.76 58 2.77 56 2.77 60 2.77 61 2.77 38 2.80 36 2.81
41 2.81
65 0.550 0.390 0.334- 71 1.11 69 1.40 73 1.86 66 1.93
66 0.464 0.568 0.304- 69 1.00 65 1.93 62 2.19
67 0.245 0.510 0.331- 70 0.98 68 1.56
68 0.100 0.645 0.330- 70 0.97 67 1.56
69 0.434 0.520 0.326- 66 1.00 65 1.40
70 0.151 0.552 0.318- 68 0.97 67 0.98
71 0.596 0.342 0.368- 65 1.11
72 0.348 0.457 0.398-
73 0.468 0.476 0.390- 65 1.86
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
11.086898910 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000
5.543449090 9.601536320 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412170 0.000000000 0.000000000 0.034420550
length of vectors
11.086898910 11.086898913 29.052412170 0.104149999 0.104149999 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660872570 0.662959140 0.000623740
0.411078980 0.913017260 0.000549620
0.410996650 0.663079740 0.000579710
0.160841720 0.913043190 0.000869330
0.910862630 0.412889830 0.000673590
0.911150180 0.162717260 0.001041800
0.661068350 0.412868820 0.000695030
0.161001820 0.163032870 0.000669990
0.910943420 0.912991230 0.001066300
0.910673030 0.663136400 0.000549720
0.660849400 0.912958420 0.000802200
0.160900560 0.663050560 0.000505260
0.661054940 0.162744120 0.000881710
0.411152730 0.412816290 0.000624640
0.411087340 0.162767490 0.000804760
0.160982560 0.412857610 0.000460480
0.744459810 0.745795250 0.079711840
0.744712300 0.495488510 0.079672120
0.494472710 0.746129380 0.079562720
0.994528210 0.495762510 0.079381880
0.494569340 0.995795820 0.079925520
0.244696010 0.245910640 0.079699890
0.244521700 0.996277570 0.079599800
0.994958880 0.245565830 0.079873500
0.494515100 0.495783570 0.079500300
0.244372450 0.745784830 0.079609660
0.244457130 0.495683880 0.079306000
0.994636890 0.745598210 0.079729880
0.744870290 0.245399650 0.079875450
0.744488410 0.995715530 0.080045020
0.494599790 0.245666060 0.079795520
0.994937740 0.995107040 0.080327550
0.328322590 0.328210980 0.157174280
0.077811710 0.578329220 0.156733730
0.077798710 0.328288660 0.157310730
0.827899960 0.578125580 0.157149930
0.578150850 0.078753030 0.157778900
0.578034360 0.828671370 0.157556650
0.327856070 0.078912930 0.157597030
0.827730780 0.829170500 0.157497920
0.578552660 0.578329600 0.157048920
0.579009210 0.328216810 0.157221930
0.327971450 0.578569330 0.156784580
0.828557120 0.327827910 0.157545940
0.327392530 0.830015960 0.156955180
0.077909320 0.078547320 0.157755620
0.078432920 0.827870870 0.158020080
0.828332380 0.078350050 0.157931900
0.412506890 0.409861350 0.235225880
0.411759670 0.160719340 0.236830420
0.160634750 0.409868210 0.235271170
0.661767510 0.161216690 0.237014110
0.161357560 0.660817290 0.235894240
0.910887970 0.911691760 0.237131150
0.909290630 0.662156490 0.235442420
0.661008680 0.911855750 0.236910240
0.161269100 0.160801730 0.236815820
0.910774150 0.411298270 0.236579550
0.911300680 0.161339440 0.237053600
0.662125700 0.411148880 0.236584310
0.411317790 0.911941190 0.236660010
0.412059430 0.663017940 0.235050540
0.161548590 0.911833990 0.236836930
0.661356320 0.661651980 0.236591140
0.550336960 0.389840830 0.334212260
0.463891350 0.567821650 0.303700670
0.245075160 0.509957450 0.330553640
0.100345210 0.645266200 0.330441080
0.433669940 0.520449700 0.326290410
0.151021580 0.551787370 0.317537940
0.595732040 0.342412080 0.368107500
0.348283260 0.456987730 0.398347640
0.467766950 0.475991550 0.389620840
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065516 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716666 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 0.970587
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086898910 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000
5.543449090 9.601536320 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412170 0.000000000 0.000000000 0.034420550
length of vectors
11.086898910 11.086898913 29.052412170 0.104149999 0.104149999 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)
0.66087257 0.66295914 0.00062374
0.41107898 0.91301726 0.00054962
0.41099665 0.66307974 0.00057971
0.16084172 0.91304319 0.00086933
0.91086263 0.41288983 0.00067359
0.91115018 0.16271726 0.00104180
0.66106835 0.41286882 0.00069503
0.16100182 0.16303287 0.00066999
0.91094342 0.91299123 0.00106630
0.91067303 0.66313640 0.00054972
0.66084940 0.91295842 0.00080220
0.16090056 0.66305056 0.00050526
0.66105494 0.16274412 0.00088171
0.41115273 0.41281629 0.00062464
0.41108734 0.16276749 0.00080476
0.16098256 0.41285761 0.00046048
0.74445981 0.74579525 0.07971184
0.74471230 0.49548851 0.07967212
0.49447271 0.74612938 0.07956272
0.99452821 0.49576251 0.07938188
0.49456934 0.99579582 0.07992552
0.24469601 0.24591064 0.07969989
0.24452170 0.99627757 0.07959980
0.99495888 0.24556583 0.07987350
0.49451510 0.49578357 0.07950030
0.24437245 0.74578483 0.07960966
0.24445713 0.49568388 0.07930600
0.99463689 0.74559821 0.07972988
0.74487029 0.24539965 0.07987545
0.74448841 0.99571553 0.08004502
0.49459979 0.24566606 0.07979552
0.99493774 0.99510704 0.08032755
0.32832259 0.32821098 0.15717428
0.07781171 0.57832922 0.15673373
0.07779871 0.32828866 0.15731073
0.82789996 0.57812558 0.15714993
0.57815085 0.07875303 0.15777890
0.57803436 0.82867137 0.15755665
0.32785607 0.07891293 0.15759703
0.82773078 0.82917050 0.15749792
0.57855266 0.57832960 0.15704892
0.57900921 0.32821681 0.15722193
0.32797145 0.57856933 0.15678458
0.82855712 0.32782791 0.15754594
0.32739253 0.83001596 0.15695518
0.07790932 0.07854732 0.15775562
0.07843292 0.82787087 0.15802008
0.82833238 0.07835005 0.15793190
0.41250689 0.40986135 0.23522588
0.41175967 0.16071934 0.23683042
0.16063475 0.40986821 0.23527117
0.66176751 0.16121669 0.23701411
0.16135756 0.66081729 0.23589424
0.91088797 0.91169176 0.23713115
0.90929063 0.66215649 0.23544242
0.66100868 0.91185575 0.23691024
0.16126910 0.16080173 0.23681582
0.91077415 0.41129827 0.23657955
0.91130068 0.16133944 0.23705360
0.66212570 0.41114888 0.23658431
0.41131779 0.91194119 0.23666001
0.41205943 0.66301794 0.23505054
0.16154859 0.91183399 0.23683693
0.66135632 0.66165198 0.23659114
0.55033696 0.38984083 0.33421226
0.46389135 0.56782165 0.30370067
0.24507516 0.50995745 0.33055364
0.10034521 0.64526620 0.33044108
0.43366994 0.52044970 0.32629041
0.15102158 0.55178737 0.31753794
0.59573204 0.34241208 0.36810750
0.34828326 0.45698773 0.39834764
0.46776695 0.47599155 0.38962084
position of ions in cartesian coordinates (Angst):
11.00210762 6.36542626 0.01812115
9.61885579 8.76636838 0.01596779
8.23242709 6.36658421 0.01684197
6.84464433 8.76661735 0.02525613
12.38747565 3.96437670 0.01956941
11.00384478 1.56233568 0.03026680
9.61791525 3.96417497 0.02019230
2.68877532 1.56536602 0.01946483
15.16065801 8.76611845 0.03097859
13.77260270 6.36712823 0.01597069
12.38770902 8.76580343 0.02330585
5.45947527 6.36630403 0.01467902
8.23121304 1.56259358 0.02561580
6.84683484 3.96367060 0.01814730
5.45997708 1.56281797 0.02338022
4.07345251 3.96406734 0.01337805
12.38802866 7.16078018 2.31582123
11.00326532 4.75745092 2.31466727
9.61829918 7.16398834 2.31148893
13.77446796 4.76008175 2.30623510
11.00338371 9.56116973 2.32202915
4.07611304 2.36111994 2.31547405
8.23380136 9.56579527 2.31256620
12.39229020 2.35780924 2.32051784
8.23098990 4.76028395 2.30967548
6.84355289 7.16068013 2.31285266
5.45806984 4.75932678 2.30403060
15.16062437 7.15888829 2.31634534
9.61866207 2.35621365 2.32057450
13.77376609 9.56039883 2.32550091
6.84541517 2.35877160 2.31825234
16.54709936 9.55455639 2.33370909
5.45950022 3.15132965 4.56629197
4.06862915 5.55284901 4.55349292
2.68239791 3.15207549 4.57025617
12.38365288 5.55089375 4.56558454
6.84646344 0.75615008 4.58385763
11.00230607 7.95651826 4.57740074
4.07235692 0.75768536 4.57857387
13.77343194 7.96131067 4.57569449
9.62029555 5.55285266 4.56264995
8.23886976 3.15138562 4.56767631
6.84345594 5.55515444 4.55497024
11.00342636 3.14765158 4.57708958
8.23091910 7.96942839 4.55992658
1.29919582 0.75417495 4.58318129
5.45883788 7.94883223 4.59086450
9.61796687 0.75228085 4.58830265
6.84546772 3.93529864 6.83387922
5.45607732 1.54315258 6.88049498
4.05302479 3.93536450 6.83519500
8.23064600 1.54792790 6.88583161
5.45216196 6.34486121 6.85329669
15.15283970 8.75364155 6.88923191
13.75184409 6.35771959 6.84017023
12.38336234 8.75521610 6.88281394
2.67937041 1.54394365 6.88007081
12.37767195 3.94909528 6.87320660
10.99787549 1.54910649 6.88697889
9.62010359 3.94766090 6.87334489
9.61553832 8.75603646 6.87554415
8.24386744 6.36599083 6.82878517
6.84577819 8.75500717 6.88068411
11.00022473 6.35287552 6.87354332
8.26259304 3.74307089 9.70967233
8.29080691 5.45196020 8.82323704
5.54404669 4.89637498 9.60338059
4.68951753 6.19554686 9.60011045
7.69314120 4.99711670 9.47952348
4.73316618 5.29800647 9.22524311
8.50296484 3.28768202 10.69441081
6.39466951 4.38778429 11.57295982
7.82471981 4.57025016 11.31942523
--------------------------------------------------------------------------------------------------------
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 4616 (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) : 0.4227414E+04 (-0.2538529E+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 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14392.890703
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006157 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65847196
Ewald energy TEWEN = 353786.68975789
-Hartree energ DENC = -404276.15292683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.93311256
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00094310
eigenvalues EBANDS = 2475.48393333
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4227.41396282 eV
energy without entropy = 4227.41490592 energy(sigma->0) = 4227.41427719
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10984
total energy-change (2. order) :-0.4329880E+04 (-0.3925605E+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 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14392.890703
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006157 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65847196
Ewald energy TEWEN = 353786.68975789
-Hartree energ DENC = -404276.15292683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.93311256
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00096089
eigenvalues EBANDS = -1854.39762133
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.46568784 eV
energy without entropy = -102.46664873 energy(sigma->0) = -102.46600814
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10248
total energy-change (2. order) :-0.3231518E+03 (-0.3025606E+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 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14392.890703
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006157 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65847196
Ewald energy TEWEN = 353786.68975789
-Hartree energ DENC = -404276.15292683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.93311256
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00846414
eigenvalues EBANDS = -2177.55690862
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.61747188 eV
energy without entropy = -425.62593603 energy(sigma->0) = -425.62029327
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10912
total energy-change (2. order) :-0.8570723E+01 (-0.8460326E+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 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14392.890703
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006157 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65847196
Ewald energy TEWEN = 353786.68975789
-Hartree energ DENC = -404276.15292683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.93311256
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00557920
eigenvalues EBANDS = -2186.12474667
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.18819487 eV
energy without entropy = -434.19377407 energy(sigma->0) = -434.19005461
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11040
total energy-change (2. order) :-0.2914826E+00 (-0.2906936E+00)
number of electron 674.0000010 magnetization 69.8035629
augmentation part 188.6216452 magnetization 54.4314692
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14392.890703
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006157 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98664E+01 rms(broyden)= 0.98660E+01
rms(prec ) = 0.99362E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65847196
Ewald energy TEWEN = 353786.68975789
-Hartree energ DENC = -404276.15292683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.93311256
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00542875
eigenvalues EBANDS = -2186.41607880
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.47967745 eV
energy without entropy = -434.48510621 energy(sigma->0) = -434.48148704
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9689
total energy-change (2. order) : 0.5580477E+02 (-0.1139673E+02)
number of electron 674.0000010 magnetization 66.6566385
augmentation part 198.5891480 magnetization 48.1990284
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.225581 electrons x Angstroem
Tr[quadrupol] -14383.337646
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001489 eV
added-field ion interaction 1.939542 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68236E+01 rms(broyden)= 0.68234E+01
rms(prec ) = 0.70732E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0364
1.0364
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.59036877
Ewald energy TEWEN = 353786.68975789
-Hartree energ DENC = -403535.82578501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.76152977
PAW double counting = 51997.45812783 -50288.76517585
entropy T*S EENTRO = -0.00312235
eigenvalues EBANDS = -2790.53123780
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.67490343 eV
energy without entropy = -378.67178108 energy(sigma->0) = -378.67386265
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10277
total energy-change (2. order) :-0.1819638E+03 (-0.2078393E+02)
number of electron 674.0000010 magnetization 64.3542679
augmentation part 191.3570786 magnetization 47.3601279
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -3.263733 electrons x Angstroem
Tr[quadrupol] -14402.642481
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.311629 eV
added-field ion interaction -57.274940 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10259E+02 rms(broyden)= 0.10259E+02
rms(prec ) = 0.12484E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8192
1.3440 0.2944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1296.06574644
Ewald energy TEWEN = 353786.68975789
-Hartree energ DENC = -404300.57322415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.15552972
PAW double counting = 56790.92044503 -55125.54310666
entropy T*S EENTRO = 0.00715337
eigenvalues EBANDS = -2092.31164483
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -560.63870988 eV
energy without entropy = -560.64586325 energy(sigma->0) = -560.64109433
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10292
total energy-change (2. order) : 0.4343423E+02 (-0.1067178E+02)
number of electron 674.0000010 magnetization 62.7442884
augmentation part 198.1276529 magnetization 48.6049899
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 3.469934 electrons x Angstroem
Tr[quadrupol] -14402.212779
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.352250 eV
added-field ion interaction 112.658639 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88624E+01 rms(broyden)= 0.88616E+01
rms(prec ) = 0.11051E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7275
1.5713 0.4269 0.1842
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1465.95870385
Ewald energy TEWEN = 353786.68975789
-Hartree energ DENC = -403898.82391478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.58608881
PAW double counting = 59518.90932997 -57885.41452655
entropy T*S EENTRO = 0.00904762
eigenvalues EBANDS = -2590.06959896
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -517.20447884 eV
energy without entropy = -517.21352645 energy(sigma->0) = -517.20749471
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10171
total energy-change (2. order) : 0.1212494E+03 (-0.4442019E+01)
number of electron 674.0000010 magnetization 60.3385878
augmentation part 201.5112596 magnetization 46.8426346
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -1.045406 electrons x Angstroem
Tr[quadrupol] -14389.592774
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.031973 eV
added-field ion interaction -24.583948 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41910E+01 rms(broyden)= 0.41898E+01
rms(prec ) = 0.56493E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7819
1.9006 0.7158 0.3728 0.1382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.03639418
Ewald energy TEWEN = 353786.68975789
-Hartree energ DENC = -403629.33677380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.21574240
PAW double counting = 60874.59094742 -59256.46311883
entropy T*S EENTRO = -0.00691390
eigenvalues EBANDS = -2587.63175812
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.95508944 eV
energy without entropy = -395.94817554 energy(sigma->0) = -395.95278481
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10548
total energy-change (2. order) :-0.3092889E+02 (-0.4937836E+01)
number of electron 674.0000010 magnetization 58.6245452
augmentation part 199.4577631 magnetization 44.4044620
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 1.344675 electrons x Angstroem
Tr[quadrupol] -14403.281040
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.052898 eV
added-field ion interaction 19.585556 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58772E+01 rms(broyden)= 0.58770E+01
rms(prec ) = 0.76693E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7335
2.1015 0.7774 0.3307 0.3307 0.1270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.18497294
Ewald energy TEWEN = 353786.68975789
-Hartree energ DENC = -403974.96557470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.14035799
PAW double counting = 61454.71380789 -59835.95111931
entropy T*S EENTRO = -0.01009596
eigenvalues EBANDS = -2316.63671907
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.88397901 eV
energy without entropy = -426.87388305 energy(sigma->0) = -426.88061369
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9645
total energy-change (2. order) : 0.4714618E+02 (-0.1181745E+01)
number of electron 674.0000010 magnetization 57.9394811
augmentation part 200.5472147 magnetization 43.1901482
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.143191 electrons x Angstroem
Tr[quadrupol] -14400.595694
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000600 eV
added-field ion interaction -0.803925 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29933E+01 rms(broyden)= 0.29932E+01
rms(prec ) = 0.34190E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6841
1.8421 0.7866 0.7866 0.2807 0.2807 0.1280
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.84779000
Ewald energy TEWEN = 353786.68975789
-Hartree energ DENC = -403955.31222496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.42278140
PAW double counting = 61969.83543654 -60355.84833378
entropy T*S EENTRO = 0.01634724
eigenvalues EBANDS = -2266.33999120
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.73780355 eV
energy without entropy = -379.75415079 energy(sigma->0) = -379.74325263
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10232
total energy-change (2. order) : 0.4873430E+01 (-0.6947817E+00)
number of electron 674.0000010 magnetization 56.8454379
augmentation part 201.0050731 magnetization 40.0905203
DIPCOR: dipole corrections for dipol
direction 3 min pos 240,
dipolmoment 0.000000 0.000000 0.107820 electrons x Angstroem
Tr[quadrupol] -14396.864270
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000340 eV
added-field ion interaction -1.003135 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22566E+01 rms(broyden)= 0.22565E+01
rms(prec ) = 0.28339E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6480
1.9267 0.7088 0.7088 0.5131 0.2757 0.2757 0.1270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.64883981
Ewald energy TEWEN = 353786.68975789
-Hartree energ DENC = -403861.46916269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.79075681
PAW double counting = 61408.97580668 -59786.79774322
entropy T*S EENTRO = -0.00196959
eigenvalues EBANDS = -2365.65129208
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.86437306 eV
energy without entropy = -374.86240347 energy(sigma->0) = -374.86371653
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10286
total energy-change (2. order) :-0.2419840E+01 (-0.2783875E+00)
number of electron 674.0000010 magnetization 55.4340609
augmentation part 200.9051649 magnetization 39.4491317
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.000196 electrons x Angstroem
Tr[quadrupol] -14395.704539
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.001687 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15656E+01 rms(broyden)= 0.15655E+01
rms(prec ) = 0.17418E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6364
2.0175 0.7353 0.7353 0.6753 0.2811 0.2811 0.1273 0.2388
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65400261
Ewald energy TEWEN = 353786.68975789
-Hartree energ DENC = -403839.19089070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.10949680
PAW double counting = 61520.72032752 -59898.62705067
entropy T*S EENTRO = -0.00644698
eigenvalues EBANDS = -2387.58404244
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.28421265 eV
energy without entropy = -377.27776567 energy(sigma->0) = -377.28206365
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10300
total energy-change (2. order) :-0.1951786E+01 (-0.1329451E+00)
number of electron 674.0000010 magnetization 53.0990802
augmentation part 200.8465363 magnetization 36.6302944
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.162489 electrons x Angstroem
Tr[quadrupol] -14395.552796
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000772 eV
added-field ion interaction -1.397080 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11096E+01 rms(broyden)= 0.11095E+01
rms(prec ) = 0.12160E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6398
2.0463 0.7958 0.7958 0.6091 0.6091 0.2801 0.2801 0.1272 0.2146
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.25446244
Ewald energy TEWEN = 353786.68975789
-Hartree energ DENC = -403843.64379773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.70581983
PAW double counting = 61753.05547076 -60133.05328108
entropy T*S EENTRO = -0.00477167
eigenvalues EBANDS = -2379.19029201
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.23599826 eV
energy without entropy = -379.23122658 energy(sigma->0) = -379.23440770
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10281
total energy-change (2. order) :-0.3791381E+01 (-0.8426597E-01)
number of electron 674.0000010 magnetization 50.5250089
augmentation part 200.7711185 magnetization 34.0727616
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.126031 electrons x Angstroem
Tr[quadrupol] -14396.007287
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000465 eV
added-field ion interaction -0.707581 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10752E+01 rms(broyden)= 0.10752E+01
rms(prec ) = 0.12583E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6901
2.0800 0.9606 0.9606 0.7307 0.7307 0.5478 0.2778 0.2778 0.1272 0.2079
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.94426894
Ewald energy TEWEN = 353786.68975789
-Hartree energ DENC = -403866.61067993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.50659277
PAW double counting = 61835.86943392 -60216.33751272
entropy T*S EENTRO = 0.00445097
eigenvalues EBANDS = -2358.04432462
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.02737947 eV
energy without entropy = -383.03183043 energy(sigma->0) = -383.02886312
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10771
total energy-change (2. order) :-0.3191263E+01 (-0.1146232E+00)
number of electron 674.0000010 magnetization 47.5618625
augmentation part 200.5037181 magnetization 31.9188444
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 -0.026125 electrons x Angstroem
Tr[quadrupol] -14396.828163
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000020 eV
added-field ion interaction -0.068727 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97221E+00 rms(broyden)= 0.97219E+00
rms(prec ) = 0.10739E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7084
2.1245 1.5218 0.8036 0.8036 0.7011 0.7011 0.2798 0.2798 0.1272 0.2441
0.2061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.58356810
Ewald energy TEWEN = 353786.68975789
-Hartree energ DENC = -403901.46530933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.78600542
PAW double counting = 61835.05811563 -60214.94669709
entropy T*S EENTRO = 0.00598257
eigenvalues EBANDS = -2325.88069878
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.21864227 eV
energy without entropy = -386.22462484 energy(sigma->0) = -386.22063646
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10875
total energy-change (2. order) :-0.3950086E+01 (-0.1010671E+00)
number of electron 674.0000010 magnetization 45.4124487
augmentation part 200.2972219 magnetization 30.3283704
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 0.018344 electrons x Angstroem
Tr[quadrupol] -14397.524383
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000010 eV
added-field ion interaction 0.048258 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68905E+00 rms(broyden)= 0.68903E+00
rms(prec ) = 0.74740E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7131
1.9894 1.9894 0.8104 0.8104 0.6624 0.6624 0.4901 0.2791 0.2791 0.1272
0.2547 0.2029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.70056300
Ewald energy TEWEN = 353786.68975789
-Hartree energ DENC = -403930.92051917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.15512301
PAW double counting = 61796.62816085 -60175.75606011
entropy T*S EENTRO = -0.00101756
eigenvalues EBANDS = -2298.61536956
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.16872834 eV
energy without entropy = -390.16771077 energy(sigma->0) = -390.16838915
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10747
total energy-change (2. order) :-0.3079730E+01 (-0.6161841E-01)
number of electron 674.0000010 magnetization 41.9944070
augmentation part 200.2705605 magnetization 27.5761105
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.028208 electrons x Angstroem
Tr[quadrupol] -14397.523780
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000023 eV
added-field ion interaction -1.084154 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64890E+00 rms(broyden)= 0.64889E+00
rms(prec ) = 0.71971E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7382
2.1797 2.1797 0.8622 0.8622 0.7146 0.7146 0.6349 0.1272 0.2777 0.2777
0.3310 0.2313 0.2045
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.56813778
Ewald energy TEWEN = 353786.68975789
-Hartree energ DENC = -403933.70400167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.08169183
PAW double counting = 61707.76156548 -60086.06850279
entropy T*S EENTRO = -0.00629353
eigenvalues EBANDS = -2296.52144691
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.24845862 eV
energy without entropy = -393.24216509 energy(sigma->0) = -393.24636078
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11867
total energy-change (2. order) :-0.4392464E+01 (-0.1343074E+00)
number of electron 674.0000010 magnetization 39.9672277
augmentation part 200.2734816 magnetization 27.1675330
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.055851 electrons x Angstroem
Tr[quadrupol] -14397.865465
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000091 eV
added-field ion interaction -2.979768 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61820E+00 rms(broyden)= 0.61818E+00
rms(prec ) = 0.65811E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7174
2.2022 2.2022 0.9259 0.9259 0.7277 0.7277 0.5586 0.4401 0.2777 0.2777
0.1272 0.2303 0.2201 0.1995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.67245611
Ewald energy TEWEN = 353786.68975789
-Hartree energ DENC = -403937.64064934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.16493894
PAW double counting = 61573.57494520 -59950.68341791
entropy T*S EENTRO = -0.02209004
eigenvalues EBANDS = -2293.34749709
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.64092294 eV
energy without entropy = -397.61883289 energy(sigma->0) = -397.63355959
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11044
total energy-change (2. order) :-0.1859518E+01 (-0.4356514E-01)
number of electron 674.0000010 magnetization 38.4744263
augmentation part 200.2666826 magnetization 26.5911355
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.041371 electrons x Angstroem
Tr[quadrupol] -14398.266666
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000050 eV
added-field ion interaction -2.330701 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54903E+00 rms(broyden)= 0.54903E+00
rms(prec ) = 0.56758E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7136
2.1850 2.1850 1.0194 1.0194 0.7357 0.7357 0.5454 0.5454 0.1272 0.2798
0.2798 0.3402 0.2870 0.2046 0.2149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.32156438
Ewald energy TEWEN = 353786.68975789
-Hartree energ DENC = -403943.41775958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.88183926
PAW double counting = 61529.39657140 -59906.11046511
entropy T*S EENTRO = -0.02092015
eigenvalues EBANDS = -2289.19166205
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.50044065 eV
energy without entropy = -399.47952050 energy(sigma->0) = -399.49346726
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10792
total energy-change (2. order) :-0.1171814E+01 (-0.2014229E-01)
number of electron 674.0000010 magnetization 29.7659188
augmentation part 200.2417972 magnetization 18.4672998
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.033771 electrons x Angstroem
Tr[quadrupol] -14398.589509
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000033 eV
added-field ion interaction -1.902503 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51101E+00 rms(broyden)= 0.51101E+00
rms(prec ) = 0.52686E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8997
4.2167 2.2953 1.3432 1.3432 0.7080 0.7080 0.8400 0.6358 0.6358 0.1272
0.2787 0.2787 0.3298 0.2456 0.2044 0.2046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.74977864
Ewald energy TEWEN = 353786.68975789
-Hartree energ DENC = -403949.22947819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.02264294
PAW double counting = 61517.40446222 -59894.03016274
entropy T*S EENTRO = -0.01785780
eigenvalues EBANDS = -2284.21203086
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.67225459 eV
energy without entropy = -400.65439679 energy(sigma->0) = -400.66630199
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14382
total energy-change (2. order) :-0.5581761E+01 (-0.3920699E+00)
number of electron 674.0000010 magnetization 22.7523054
augmentation part 200.0570434 magnetization 14.4138758
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.147228 electrons x Angstroem
Tr[quadrupol] -14399.383470
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000634 eV
added-field ion interaction -7.415710 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65458E+00 rms(broyden)= 0.65457E+00
rms(prec ) = 0.74159E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0595
7.2204 2.2754 1.4274 1.4274 0.8940 0.7243 0.7243 0.6377 0.6377 0.3941
0.2787 0.2787 0.1272 0.3099 0.2458 0.2045 0.2045
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.23597143
Ewald energy TEWEN = 353786.68975789
-Hartree energ DENC = -403966.88751816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.39967492
PAW double counting = 61347.56602657 -59722.78313505
entropy T*S EENTRO = -0.01311409
eigenvalues EBANDS = -2264.41231203
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.25401522 eV
energy without entropy = -406.24090113 energy(sigma->0) = -406.24964385
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13942
total energy-change (2. order) :-0.2412689E+01 (-0.2045307E+00)
number of electron 674.0000010 magnetization 19.3117841
augmentation part 199.9056818 magnetization 13.7912924
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.223934 electrons x Angstroem
Tr[quadrupol] -14400.062487
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001467 eV
added-field ion interaction -9.274897 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74941E+00 rms(broyden)= 0.74940E+00
rms(prec ) = 0.85712E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0960
8.5382 2.2852 1.5008 1.5008 0.8576 0.7319 0.7319 0.6533 0.6533 0.1272
0.2787 0.2787 0.3691 0.3232 0.2522 0.2382 0.2040 0.2026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.37595102
Ewald energy TEWEN = 353786.68975789
-Hartree energ DENC = -403973.08702862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.92628034
PAW double counting = 61201.24786516 -59575.32594443
entropy T*S EENTRO = -0.02407214
eigenvalues EBANDS = -2258.42014639
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.66670386 eV
energy without entropy = -408.64263172 energy(sigma->0) = -408.65867981
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11755
total energy-change (2. order) :-0.8028266E+00 (-0.3367389E-01)
number of electron 674.0000010 magnetization 17.4323047
augmentation part 199.8566762 magnetization 13.4363241
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.243482 electrons x Angstroem
Tr[quadrupol] -14400.576990
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001734 eV
added-field ion interaction -8.631621 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65800E+00 rms(broyden)= 0.65799E+00
rms(prec ) = 0.72167E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0934
9.2132 2.2858 1.5594 1.5594 0.7353 0.7353 0.8226 0.6791 0.6791 0.1272
0.3135 0.3135 0.2789 0.2789 0.3247 0.2444 0.2044 0.2044 0.2153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.01895931
Ewald energy TEWEN = 353786.68975789
-Hartree energ DENC = -403972.34069832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.12875897
PAW double counting = 61153.39175169 -59527.32084545
entropy T*S EENTRO = -0.03110262
eigenvalues EBANDS = -2259.95674527
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.46953049 eV
energy without entropy = -409.43842787 energy(sigma->0) = -409.45916295
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10740
total energy-change (2. order) :-0.9879993E+00 (-0.9418267E-02)
number of electron 674.0000010 magnetization 15.7706560
augmentation part 199.8487120 magnetization 12.6752347
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.260282 electrons x Angstroem
Tr[quadrupol] -14400.738943
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001982 eV
added-field ion interaction -8.450599 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63127E+00 rms(broyden)= 0.63127E+00
rms(prec ) = 0.68188E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0894
9.7140 2.2852 1.6128 1.6128 0.7379 0.7379 0.8154 0.6945 0.6945 0.3756
0.3756 0.2787 0.2787 0.3459 0.1272 0.2855 0.2461 0.2044 0.2044 0.1610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.19973405
Ewald energy TEWEN = 353786.68975789
-Hartree energ DENC = -403968.36774975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.08893546
PAW double counting = 61136.11724163 -59510.16226392
entropy T*S EENTRO = -0.02753959
eigenvalues EBANDS = -2263.94627891
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.45752983 eV
energy without entropy = -410.42999024 energy(sigma->0) = -410.44834997
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10765
total energy-change (2. order) :-0.6908860E+00 (-0.6199944E-02)
number of electron 674.0000010 magnetization 12.0995735
augmentation part 199.8579871 magnetization 9.7058132
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.281600 electrons x Angstroem
Tr[quadrupol] -14400.724058
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002320 eV
added-field ion interaction -9.142743 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62819E+00 rms(broyden)= 0.62819E+00
rms(prec ) = 0.68359E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1365
10.7269 2.2661 1.7078 1.7078 0.8431 0.7425 0.7425 0.6411 0.6411 0.6784
0.6784 0.4103 0.2788 0.2788 0.1272 0.3173 0.2619 0.2443 0.2039 0.2039
0.1637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.50725233
Ewald energy TEWEN = 353786.68975789
-Hartree energ DENC = -403962.36346000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.35247800
PAW double counting = 61122.13576624 -59496.34176847
entropy T*S EENTRO = -0.01951903
eigenvalues EBANDS = -2269.05955612
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.14841583 eV
energy without entropy = -411.12889681 energy(sigma->0) = -411.14190949
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11731
total energy-change (2. order) :-0.3952286E+00 (-0.1217631E-01)
number of electron 674.0000010 magnetization 5.0150757
augmentation part 199.8932354 magnetization 3.5827803
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.295190 electrons x Angstroem
Tr[quadrupol] -14400.680707
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002549 eV
added-field ion interaction -7.822484 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55237E+00 rms(broyden)= 0.55237E+00
rms(prec ) = 0.60050E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2651
13.1437 2.1069 2.1069 2.0671 0.9113 0.9113 0.8950 0.7291 0.7291 0.6528
0.6528 0.4310 0.4310 0.2788 0.2788 0.1272 0.3138 0.2519 0.2433 0.2040
0.2040 0.1612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.82728180
Ewald energy TEWEN = 353786.68975789
-Hartree energ DENC = -403949.36499945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.80084362
PAW double counting = 61106.85944275 -59481.50527619
entropy T*S EENTRO = 0.00491282
eigenvalues EBANDS = -2282.80624100
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.54364444 eV
energy without entropy = -411.54855726 energy(sigma->0) = -411.54528204
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12921
total energy-change (2. order) :-0.1790951E+00 (-0.1987865E-01)
number of electron 674.0000010 magnetization 4.7093994
augmentation part 200.0159706 magnetization 4.3313442
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.234901 electrons x Angstroem
Tr[quadrupol] -14400.497231
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001614 eV
added-field ion interaction -4.122250 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39181E+00 rms(broyden)= 0.39180E+00
rms(prec ) = 0.43766E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2838
14.1653 2.2920 2.2920 1.9698 0.8686 0.8423 0.8423 0.7404 0.7404 0.7173
0.7173 0.4878 0.4878 0.2788 0.2788 0.1272 0.3260 0.3063 0.2445 0.2340
0.2039 0.2039 0.1611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.52845073
Ewald energy TEWEN = 353786.68975789
-Hartree energ DENC = -403916.33505861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.04073403
PAW double counting = 61165.36249585 -59541.88078206
entropy T*S EENTRO = 0.00181305
eigenvalues EBANDS = -2317.08078369
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.72273950 eV
energy without entropy = -411.72455255 energy(sigma->0) = -411.72334385
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10979
total energy-change (2. order) :-0.9160098E+00 (-0.5742957E-02)
number of electron 674.0000010 magnetization 5.3025445
augmentation part 200.0280087 magnetization 4.9245877
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.216393 electrons x Angstroem
Tr[quadrupol] -14400.238505
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001370 eV
added-field ion interaction -2.506182 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34633E+00 rms(broyden)= 0.34633E+00
rms(prec ) = 0.39156E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2928
15.1014 2.3139 2.3139 1.9716 0.8771 0.8771 0.8083 0.8083 0.7612 0.7612
0.7250 0.5347 0.5347 0.3742 0.2788 0.2788 0.1272 0.3134 0.2471 0.2471
0.2060 0.2024 0.2024 0.1611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.14476345
Ewald energy TEWEN = 353786.68975789
-Hartree energ DENC = -403901.48825054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.00401192
PAW double counting = 61220.24826893 -59597.58780133
entropy T*S EENTRO = 0.00194935
eigenvalues EBANDS = -2332.60208226
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.63874928 eV
energy without entropy = -412.64069863 energy(sigma->0) = -412.63939907
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10728
total energy-change (2. order) :-0.8491711E+00 (-0.4538683E-02)
number of electron 674.0000010 magnetization 2.6134985
augmentation part 200.0350577 magnetization 2.0138207
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.217266 electrons x Angstroem
Tr[quadrupol] -14399.708211
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001381 eV
added-field ion interaction -3.812782 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25336E+00 rms(broyden)= 0.25336E+00
rms(prec ) = 0.27415E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5076
20.2540 2.3228 2.3228 1.9495 1.2940 1.2940 0.9329 0.9329 0.7264 0.7264
0.6502 0.5974 0.5974 0.5253 0.2788 0.2788 0.3471 0.1272 0.3078 0.2468
0.2390 0.2039 0.2039 0.1612 0.1687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.83815178
Ewald energy TEWEN = 353786.68975789
-Hartree energ DENC = -403889.57743708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.09360397
PAW double counting = 61239.07680336 -59616.67417772
entropy T*S EENTRO = 0.00242418
eigenvalues EBANDS = -2342.88768012
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.48792042 eV
energy without entropy = -413.49034460 energy(sigma->0) = -413.48872848
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11976
total energy-change (2. order) :-0.9096850E+00 (-0.1180188E-01)
number of electron 674.0000010 magnetization 2.0795912
augmentation part 200.1500903 magnetization 1.9091193
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.195366 electrons x Angstroem
Tr[quadrupol] -14398.871035
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001117 eV
added-field ion interaction -1.096854 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21777E+00 rms(broyden)= 0.21777E+00
rms(prec ) = 0.24940E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5613
22.1219 2.5127 2.5127 1.6788 1.5663 1.5663 0.9181 0.9181 0.7284 0.7284
0.6558 0.6081 0.6081 0.5631 0.3739 0.2788 0.2788 0.1272 0.3136 0.3136
0.2458 0.2382 0.2040 0.2040 0.1613 0.1669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.55434420
Ewald energy TEWEN = 353786.68975789
-Hartree energ DENC = -403847.71079169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.82315045
PAW double counting = 61239.55178376 -59617.81932851
entropy T*S EENTRO = 0.00001889
eigenvalues EBANDS = -2386.43717377
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.39760546 eV
energy without entropy = -414.39762435 energy(sigma->0) = -414.39761176
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10738
total energy-change (2. order) :-0.5860582E+00 (-0.3735915E-02)
number of electron 674.0000010 magnetization 2.8630380
augmentation part 200.1708072 magnetization 2.7418256
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.172110 electrons x Angstroem
Tr[quadrupol] -14398.251470
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000867 eV
added-field ion interaction -1.479804 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17170E+00 rms(broyden)= 0.17170E+00
rms(prec ) = 0.21493E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5266
21.8893 2.7562 2.7562 1.6327 1.6327 1.4806 0.8850 0.8850 0.7330 0.7330
0.6441 0.6441 0.6665 0.5361 0.4709 0.2788 0.2788 0.3607 0.1272 0.3231
0.2847 0.2472 0.2365 0.2040 0.2040 0.1613 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.17164461
Ewald energy TEWEN = 353786.68975789
-Hartree energ DENC = -403827.07460746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.09815042
PAW double counting = 61270.16027463 -59648.80556322
entropy T*S EENTRO = -0.00125669
eigenvalues EBANDS = -2406.17269713
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.98366364 eV
energy without entropy = -414.98240695 energy(sigma->0) = -414.98324474
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10447
total energy-change (2. order) :-0.2964028E+00 (-0.1624802E-02)
number of electron 674.0000010 magnetization 3.0803573
augmentation part 200.1570395 magnetization 2.7745629
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.160263 electrons x Angstroem
Tr[quadrupol] -14397.830957
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000751 eV
added-field ion interaction -0.899775 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14284E+00 rms(broyden)= 0.14284E+00
rms(prec ) = 0.16685E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5035
22.0927 2.8628 2.8628 1.7241 1.7241 1.2919 0.8619 0.8619 0.7422 0.7422
0.7231 0.7231 0.6030 0.5611 0.5611 0.3988 0.2788 0.2788 0.3301 0.1272
0.2988 0.2488 0.2381 0.2040 0.2040 0.2234 0.1613 0.1667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.75178917
Ewald energy TEWEN = 353786.68975789
-Hartree energ DENC = -403818.45072613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.81484777
PAW double counting = 61296.86049242 -59675.59228950
entropy T*S EENTRO = -0.00033149
eigenvalues EBANDS = -2415.30423994
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.28006649 eV
energy without entropy = -415.27973499 energy(sigma->0) = -415.27995599
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10574
total energy-change (2. order) :-0.1248188E+00 (-0.1045848E-02)
number of electron 674.0000010 magnetization 2.3687503
augmentation part 200.1562931 magnetization 2.0024986
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.123674 electrons x Angstroem
Tr[quadrupol] -14397.168278
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000447 eV
added-field ion interaction -5.122313 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13212E+00 rms(broyden)= 0.13212E+00
rms(prec ) = 0.14926E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5086
22.9434 2.8662 2.8662 1.8415 1.8415 1.1397 0.9134 0.9134 0.8781 0.8781
0.7371 0.7371 0.5610 0.5610 0.5348 0.5035 0.2788 0.2788 0.3491 0.1272
0.3034 0.2949 0.2457 0.2385 0.2040 0.2040 0.1613 0.1668 0.1821
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.52955429
Ewald energy TEWEN = 353786.68975789
-Hartree energ DENC = -403806.49859625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.66972897
PAW double counting = 61313.72172531 -59692.53779972
entropy T*S EENTRO = -0.00030776
eigenvalues EBANDS = -2422.92958133
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.40488527 eV
energy without entropy = -415.40457751 energy(sigma->0) = -415.40478268
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10841
total energy-change (2. order) :-0.4082979E-01 (-0.9989958E-03)
number of electron 674.0000010 magnetization 1.3943275
augmentation part 200.1775522 magnetization 1.1475966
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.091551 electrons x Angstroem
Tr[quadrupol] -14396.416643
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000245 eV
added-field ion interaction -4.884499 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10224E+00 rms(broyden)= 0.10223E+00
rms(prec ) = 0.11106E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5099
23.6762 2.8670 2.8670 1.8639 1.8639 1.1779 0.9599 0.9599 0.9795 0.9795
0.7308 0.7308 0.5717 0.5717 0.5466 0.5466 0.3979 0.2788 0.2788 0.3460
0.1272 0.3140 0.2712 0.2468 0.2371 0.2040 0.2040 0.1613 0.1665 0.1710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.76757110
Ewald energy TEWEN = 353786.68975789
-Hartree energ DENC = -403785.16515568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.54064912
PAW double counting = 61321.00945414 -59699.94468846
entropy T*S EENTRO = -0.00189474
eigenvalues EBANDS = -2444.29204174
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.44571505 eV
energy without entropy = -415.44382031 energy(sigma->0) = -415.44508347
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10757
total energy-change (2. order) :-0.8945010E-01 (-0.7414512E-03)
number of electron 674.0000010 magnetization 1.2195868
augmentation part 200.1987401 magnetization 1.1538500
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.071996 electrons x Angstroem
Tr[quadrupol] -14395.861315
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000152 eV
added-field ion interaction -4.270766 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79633E-01 rms(broyden)= 0.79631E-01
rms(prec ) = 0.85538E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4889
23.8067 2.9363 2.9363 1.8216 1.8216 1.2512 1.0439 1.0439 0.9724 0.9724
0.7282 0.7282 0.5870 0.5870 0.5426 0.5426 0.4963 0.3805 0.2788 0.2788
0.1272 0.3237 0.2955 0.2638 0.2458 0.2373 0.2040 0.2040 0.1613 0.1666
0.1706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.38139732
Ewald energy TEWEN = 353786.68975789
-Hartree energ DENC = -403767.28693677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.37525169
PAW double counting = 61317.13303261 -59696.07424872
entropy T*S EENTRO = -0.00281451
eigenvalues EBANDS = -2462.70123797
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.53516516 eV
energy without entropy = -415.53235065 energy(sigma->0) = -415.53422699
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10342
total energy-change (2. order) :-0.6173919E-01 (-0.2008828E-03)
number of electron 674.0000010 magnetization 1.2844686
augmentation part 200.1969141 magnetization 1.2418471
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.063245 electrons x Angstroem
Tr[quadrupol] -14395.595703
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000117 eV
added-field ion interaction -3.940359 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69178E-01 rms(broyden)= 0.69178E-01
rms(prec ) = 0.73959E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4813
23.8652 3.0234 3.0234 1.8327 1.8327 1.1872 1.1545 1.1545 0.9972 0.9972
0.7333 0.7333 0.6817 0.6817 0.5872 0.5872 0.5428 0.4900 0.2788 0.2788
0.3527 0.1272 0.3128 0.3018 0.2555 0.2469 0.2368 0.2040 0.2040 0.1613
0.1665 0.1699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.71183879
Ewald energy TEWEN = 353786.68975789
-Hartree energ DENC = -403760.22595736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.30923102
PAW double counting = 61317.88732928 -59696.74302447
entropy T*S EENTRO = -0.00276977
eigenvalues EBANDS = -2470.17394304
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.59690434 eV
energy without entropy = -415.59413457 energy(sigma->0) = -415.59598108
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10756
total energy-change (2. order) :-0.2303852E-01 (-0.2377538E-03)
number of electron 674.0000010 magnetization 1.0187211
augmentation part 200.1880105 magnetization 0.9397893
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.055452 electrons x Angstroem
Tr[quadrupol] -14395.203708
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000090 eV
added-field ion interaction -3.289428 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61075E-01 rms(broyden)= 0.61074E-01
rms(prec ) = 0.64957E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4796
24.0545 3.0217 3.0217 1.9391 1.9391 1.4361 1.4361 0.9697 0.9697 1.0503
0.7347 0.7347 0.8048 0.8048 0.5879 0.5879 0.5454 0.5454 0.2788 0.2788
0.3729 0.1272 0.3426 0.3146 0.2874 0.2514 0.2463 0.2370 0.2040 0.2040
0.1613 0.1666 0.1700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.36279707
Ewald energy TEWEN = 353786.68975789
-Hartree energ DENC = -403750.30106911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.30020860
PAW double counting = 61322.24508162 -59700.96095549
entropy T*S EENTRO = -0.00232421
eigenvalues EBANDS = -2480.90407254
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.61994286 eV
energy without entropy = -415.61761866 energy(sigma->0) = -415.61916813
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11324
total energy-change (2. order) :-0.6083652E-01 (-0.3160493E-03)
number of electron 674.0000010 magnetization 0.7466359
augmentation part 200.1884964 magnetization 0.6861645
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.041316 electrons x Angstroem
Tr[quadrupol] -14394.694010
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000050 eV
added-field ion interaction -2.327610 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51688E-01 rms(broyden)= 0.51687E-01
rms(prec ) = 0.55347E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4667
24.1679 2.9041 2.9041 2.0034 2.0034 1.9031 1.4231 0.9575 0.9575 0.9830
0.9830 0.7341 0.7341 0.8379 0.5861 0.5861 0.5821 0.5821 0.4613 0.1272
0.2788 0.2788 0.3634 0.3193 0.3034 0.2040 0.2040 0.2684 0.2369 0.2456
0.2456 0.1613 0.1666 0.1700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.32465519
Ewald energy TEWEN = 353786.68975789
-Hartree energ DENC = -403735.33207856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.23093946
PAW double counting = 61318.07395264 -59696.60432165
entropy T*S EENTRO = -0.00217756
eigenvalues EBANDS = -2497.01214009
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.68077938 eV
energy without entropy = -415.67860182 energy(sigma->0) = -415.68005353
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11184
total energy-change (2. order) :-0.7467105E-01 (-0.2389157E-03)
number of electron 674.0000010 magnetization 0.4032147
augmentation part 200.1907308 magnetization 0.3754861
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.037967 electrons x Angstroem
Tr[quadrupol] -14394.403044
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000042 eV
added-field ion interaction -2.025662 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48291E-01 rms(broyden)= 0.48290E-01
rms(prec ) = 0.51877E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4843
24.2724 3.4891 2.8312 2.8312 2.0895 2.0895 1.1670 1.1670 1.1166 0.9572
0.9572 0.7334 0.7334 0.7162 0.6478 0.6478 0.5942 0.5942 0.5151 0.3688
0.2788 0.2788 0.1272 0.3294 0.3110 0.2859 0.2508 0.2466 0.2370 0.2040
0.2040 0.1613 0.1666 0.1700 0.1798
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.62661050
Ewald energy TEWEN = 353786.68975789
-Hartree energ DENC = -403726.47721915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.14979504
PAW double counting = 61312.04154751 -59690.45680430
entropy T*S EENTRO = -0.00182285
eigenvalues EBANDS = -2506.27794839
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.75545043 eV
energy without entropy = -415.75362758 energy(sigma->0) = -415.75484281
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12071
total energy-change (2. order) :-0.8712173E-01 (-0.4766107E-03)
number of electron 674.0000010 magnetization 0.2682536
augmentation part 200.1913024 magnetization 0.2753798
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.037482 electrons x Angstroem
Tr[quadrupol] -14393.972107
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000041 eV
added-field ion interaction -1.887946 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35611E-01 rms(broyden)= 0.35609E-01
rms(prec ) = 0.37328E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4930
24.2761 4.6841 2.7434 2.7434 2.1441 2.1441 1.2245 1.2245 1.1801 0.9659
0.9659 0.7335 0.7335 0.6848 0.6848 0.5847 0.5847 0.6256 0.6256 0.4260
0.2788 0.2788 0.3653 0.1272 0.3239 0.3072 0.2807 0.2472 0.2484 0.2370
0.2040 0.2040 0.1613 0.1666 0.1700 0.1688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.76432850
Ewald energy TEWEN = 353786.68975789
-Hartree energ DENC = -403714.28233141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.06284569
PAW double counting = 61303.61310432 -59681.85755436
entropy T*S EENTRO = -0.00130112
eigenvalues EBANDS = -2518.78205499
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.84257215 eV
energy without entropy = -415.84127104 energy(sigma->0) = -415.84213845
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12180
total energy-change (2. order) :-0.8249716E-01 (-0.5516453E-03)
number of electron 674.0000010 magnetization 0.0738578
augmentation part 200.1869690 magnetization 0.0752322
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.045544 electrons x Angstroem
Tr[quadrupol] -14393.602915
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000061 eV
added-field ion interaction -2.022247 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39404E-01 rms(broyden)= 0.39403E-01
rms(prec ) = 0.48107E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5274
24.3616 6.5799 2.6195 2.6195 2.3994 1.8682 1.8682 0.9747 0.9747 1.0052
1.0052 0.7338 0.7338 0.8273 0.8273 0.6712 0.6712 0.5872 0.5872 0.4968
0.2788 0.2788 0.1272 0.3641 0.3517 0.3132 0.3036 0.2771 0.2470 0.2484
0.2370 0.2040 0.2040 0.1613 0.1666 0.1700 0.1681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.63000745
Ewald energy TEWEN = 353786.68975789
-Hartree energ DENC = -403704.49257903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.98523318
PAW double counting = 61304.45018541 -59682.62540963
entropy T*S EENTRO = -0.00129491
eigenvalues EBANDS = -2528.51160299
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.92506931 eV
energy without entropy = -415.92377441 energy(sigma->0) = -415.92463768
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12106
total energy-change (2. order) :-0.1129521E+00 (-0.5619053E-03)
number of electron 674.0000010 magnetization -0.0215384
augmentation part 200.1874990 magnetization -0.0006036
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.055505 electrons x Angstroem
Tr[quadrupol] -14393.418482
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000090 eV
added-field ion interaction -2.298903 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28532E-01 rms(broyden)= 0.28531E-01
rms(prec ) = 0.33500E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5413
24.4062 7.6309 2.7906 2.7906 2.4176 1.8738 1.8738 1.1013 1.1013 0.9633
0.9633 0.7336 0.7336 0.8206 0.8206 0.6598 0.6598 0.5941 0.5941 0.5375
0.4307 0.3720 0.2788 0.2788 0.1272 0.3243 0.3192 0.2972 0.2708 0.2474
0.2474 0.2369 0.2040 0.2040 0.1613 0.1700 0.1666 0.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.35332241
Ewald energy TEWEN = 353786.68975789
-Hartree energ DENC = -403699.01745089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.85098843
PAW double counting = 61310.18386520 -59688.44251299
entropy T*S EENTRO = -0.00119993
eigenvalues EBANDS = -2533.60542485
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.03802142 eV
energy without entropy = -416.03682149 energy(sigma->0) = -416.03762144
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11532
total energy-change (2. order) :-0.7030186E-01 (-0.2747579E-03)
number of electron 674.0000010 magnetization -0.0158127
augmentation part 200.1896517 magnetization 0.0172650
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.066277 electrons x Angstroem
Tr[quadrupol] -14393.388627
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000129 eV
added-field ion interaction -2.547299 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20208E-01 rms(broyden)= 0.20208E-01
rms(prec ) = 0.22538E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5456
24.3983 8.3064 2.8972 2.8972 2.3867 1.9461 1.9461 1.2028 1.2028 0.9662
0.9662 0.7334 0.7334 0.8392 0.8392 0.6571 0.6459 0.6459 0.5884 0.5884
0.4974 0.2788 0.2788 0.3694 0.3694 0.1272 0.3199 0.3064 0.2827 0.2040
0.2040 0.2590 0.2369 0.2469 0.2469 0.1613 0.1700 0.1666 0.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.10488766
Ewald energy TEWEN = 353786.68975789
-Hartree energ DENC = -403697.52785096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.76476866
PAW double counting = 61312.22265797 -59690.55897463
entropy T*S EENTRO = -0.00137279
eigenvalues EBANDS = -2534.75283041
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.10832328 eV
energy without entropy = -416.10695049 energy(sigma->0) = -416.10786569
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11519
total energy-change (2. order) :-0.4814415E-01 (-0.2002752E-03)
number of electron 674.0000010 magnetization -0.0174400
augmentation part 200.1902253 magnetization 0.0108296
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.079314 electrons x Angstroem
Tr[quadrupol] -14393.411895
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000184 eV
added-field ion interaction -3.048390 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13573E-01 rms(broyden)= 0.13572E-01
rms(prec ) = 0.15120E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5622
24.4026 9.2302 3.0059 3.0059 2.3020 2.0260 2.0260 1.3334 1.3334 0.9735
0.9735 0.9044 0.9044 0.7335 0.7335 0.6977 0.6712 0.6712 0.5864 0.5864
0.5403 0.4889 0.3767 0.2788 0.2788 0.1272 0.3442 0.3154 0.3077 0.2789
0.2040 0.2040 0.2368 0.2498 0.2456 0.2446 0.1613 0.1700 0.1666 0.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.60374135
Ewald energy TEWEN = 353786.68975789
-Hartree energ DENC = -403698.30621467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.71278840
PAW double counting = 61311.43898284 -59689.82697909
entropy T*S EENTRO = -0.00148395
eigenvalues EBANDS = -2533.41769353
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.15646744 eV
energy without entropy = -416.15498349 energy(sigma->0) = -416.15597279
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11424
total energy-change (2. order) :-0.4685253E-01 (-0.1410685E-03)
number of electron 674.0000010 magnetization -0.0844457
augmentation part 200.1889450 magnetization -0.0611859
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.092762 electrons x Angstroem
Tr[quadrupol] -14393.440016
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000252 eV
added-field ion interaction -3.288463 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11905E-01 rms(broyden)= 0.11905E-01
rms(prec ) = 0.14793E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5806
24.4963 10.3715 3.1636 3.1636 2.1329 2.0778 2.0778 1.6044 1.2219 0.9735
0.9735 0.9567 0.9567 0.7335 0.7335 0.7238 0.7238 0.7331 0.5873 0.5873
0.5721 0.5165 0.2788 0.2788 0.3854 0.3763 0.1272 0.3320 0.3127 0.3061
0.2785 0.2040 0.2040 0.2491 0.2468 0.2368 0.2413 0.1613 0.1700 0.1666
0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.36360003
Ewald energy TEWEN = 353786.68975789
-Hartree energ DENC = -403698.95686296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.66872136
PAW double counting = 61308.91797988 -59687.31442576
entropy T*S EENTRO = -0.00164785
eigenvalues EBANDS = -2532.52107588
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.20331997 eV
energy without entropy = -416.20167212 energy(sigma->0) = -416.20277069
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11231
total energy-change (2. order) :-0.3831859E-01 (-0.8890873E-04)
number of electron 674.0000010 magnetization -0.0901085
augmentation part 200.1878533 magnetization -0.0596105
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.102845 electrons x Angstroem
Tr[quadrupol] -14393.461358
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000309 eV
added-field ion interaction -3.645916 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88562E-02 rms(broyden)= 0.88558E-02
rms(prec ) = 0.10038E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5909
24.5595 11.0773 3.3042 3.3042 2.1461 2.1461 1.8840 1.8840 0.9754 0.9754
1.0650 1.0650 0.9706 0.9706 0.7335 0.7335 0.7135 0.6751 0.6751 0.5878
0.5878 0.6122 0.4829 0.2788 0.2788 0.1272 0.3746 0.3663 0.3259 0.3099
0.3040 0.2771 0.2040 0.2040 0.2491 0.2467 0.2368 0.2402 0.1613 0.1700
0.1666 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.00609016
Ewald energy TEWEN = 353786.68975789
-Hartree energ DENC = -403699.65788421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.63210891
PAW double counting = 61305.76875110 -59684.15237574
entropy T*S EENTRO = -0.00166808
eigenvalues EBANDS = -2531.47705191
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.24163856 eV
energy without entropy = -416.23997048 energy(sigma->0) = -416.24108253
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10074
total energy-change (2. order) :-0.1181278E-01 (-0.2089295E-04)
number of electron 674.0000010 magnetization -0.0663273
augmentation part 200.1869296 magnetization -0.0379592
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.109162 electrons x Angstroem
Tr[quadrupol] -14393.509560
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000349 eV
added-field ion interaction -3.544187 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69034E-02 rms(broyden)= 0.69032E-02
rms(prec ) = 0.75652E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5844
24.5545 11.4262 3.3789 3.3789 2.2322 2.2322 1.8889 1.8889 1.1307 1.1307
0.9732 0.9732 1.0223 1.0223 0.7335 0.7335 0.7735 0.6782 0.6782 0.5879
0.5879 0.5994 0.4777 0.2788 0.2788 0.3958 0.3792 0.1272 0.3363 0.3223
0.3077 0.2977 0.2771 0.2040 0.2040 0.2491 0.2468 0.2368 0.2404 0.1613
0.1700 0.1666 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.10777947
Ewald energy TEWEN = 353786.68975789
-Hartree energ DENC = -403700.71229273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.62544925
PAW double counting = 61303.97284911 -59682.33842763
entropy T*S EENTRO = -0.00162338
eigenvalues EBANDS = -2530.54757663
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.25345134 eV
energy without entropy = -416.25182796 energy(sigma->0) = -416.25291022
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9460
total energy-change (2. order) :-0.5952210E-02 (-0.1063142E-04)
number of electron 674.0000010 magnetization -0.0388685
augmentation part 200.1861483 magnetization -0.0179628
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.113824 electrons x Angstroem
Tr[quadrupol] -14393.554996
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000379 eV
added-field ion interaction -3.355930 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45333E-02 rms(broyden)= 0.45331E-02
rms(prec ) = 0.49846E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5775
24.5042 11.6659 3.4120 3.4120 2.3440 2.3440 1.8610 1.8610 1.4348 1.1216
1.1216 0.9695 0.9695 0.7335 0.7335 0.8541 0.8541 0.6968 0.6968 0.5874
0.5874 0.6113 0.5314 0.5314 0.1272 0.2788 0.2788 0.3791 0.3668 0.3294
0.3133 0.3049 0.2040 0.2040 0.2786 0.2694 0.2489 0.2468 0.2368 0.2399
0.1613 0.1700 0.1666 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.29600653
Ewald energy TEWEN = 353786.68975789
-Hartree energ DENC = -403701.75341155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.62584600
PAW double counting = 61303.00665260 -59681.35623403
entropy T*S EENTRO = -0.00157340
eigenvalues EBANDS = -2529.71708091
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.25940355 eV
energy without entropy = -416.25783016 energy(sigma->0) = -416.25887909
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8452
total energy-change (2. order) :-0.3172938E-02 (-0.4864270E-05)
number of electron 674.0000010 magnetization -0.0162149
augmentation part 200.1858715 magnetization -0.0025820
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.116373 electrons x Angstroem
Tr[quadrupol] -14393.588476
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000396 eV
added-field ion interaction -3.083875 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31631E-02 rms(broyden)= 0.31628E-02
rms(prec ) = 0.34884E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5985
24.5214 11.7595 2.9255 2.6726 2.0969 2.0969 1.6807 1.6807 1.2285 0.9783
0.9783 1.0207 1.0207 0.7223 0.6485 0.6485 0.5476 0.5476 0.5641 0.4604
0.4439 0.3742 0.3629 0.1612 0.1712 0.1670 0.1682 0.2072 0.2072 0.3325
0.3150 0.3001 0.2803 0.2046 0.2174 0.2567 0.2494 0.2400 0.2400 0.2404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.56804375
Ewald energy TEWEN = 353786.68975789
-Hartree energ DENC = -403702.41972340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.62668157
PAW double counting = 61303.21535683 -59681.56146854
entropy T*S EENTRO = -0.00157078
eigenvalues EBANDS = -2529.33028714
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.26257649 eV
energy without entropy = -416.26100572 energy(sigma->0) = -416.26205290
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7888
total energy-change (2. order) :-0.1979851E-02 (-0.3577455E-05)
number of electron 674.0000010 magnetization -0.0162559
augmentation part 200.1855833 magnetization -0.0092639
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.117956 electrons x Angstroem
Tr[quadrupol] -14393.632602
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000407 eV
added-field ion interaction -2.421927 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21180E-02 rms(broyden)= 0.21177E-02
rms(prec ) = 0.22553E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5900
24.5211 11.8355 3.2504 2.6532 2.0860 2.0860 1.7151 1.7151 1.3682 0.9855
0.9855 1.0138 1.0138 0.8857 0.5814 0.5814 0.6261 0.6261 0.5980 0.5980
0.4476 0.3770 0.3770 0.3415 0.1960 0.1960 0.1612 0.1715 0.1671 0.1682
0.3206 0.3135 0.3009 0.2778 0.2047 0.2189 0.2416 0.2416 0.2403 0.2495
0.2516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.22998089
Ewald energy TEWEN = 353786.68975789
-Hartree energ DENC = -403702.91065764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.62895304
PAW double counting = 61303.22736537 -59681.56523923
entropy T*S EENTRO = -0.00155086
eigenvalues EBANDS = -2529.51379912
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.26455634 eV
energy without entropy = -416.26300548 energy(sigma->0) = -416.26403939
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7010
total energy-change (2. order) :-0.4412148E-03 (-0.1447362E-05)
number of electron 674.0000010 magnetization -0.0111779
augmentation part 200.1858612 magnetization -0.0044021
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.120865 electrons x Angstroem
Tr[quadrupol] -14393.444234
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000427 eV
added-field ion interaction -6.448457 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18394E-02 rms(broyden)= 0.18391E-02
rms(prec ) = 0.22451E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5804
24.5141 11.9204 3.4869 2.6547 2.0729 2.0729 1.7738 1.7738 1.2667 1.2667
0.9847 0.9847 0.9885 0.9885 0.7086 0.6256 0.6256 0.5721 0.5721 0.5926
0.5006 0.4370 0.3790 0.3707 0.1912 0.1912 0.1612 0.1672 0.1682 0.1720
0.3386 0.2046 0.3177 0.3026 0.3026 0.2773 0.2261 0.2417 0.2417 0.2403
0.2498 0.2498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.20343096
Ewald energy TEWEN = 353786.68975789
-Hartree energ DENC = -403703.40839433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.62936967
PAW double counting = 61303.35521942 -59681.69773073
entropy T*S EENTRO = -0.00155593
eigenvalues EBANDS = -2524.98572783
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.26499756 eV
energy without entropy = -416.26344163 energy(sigma->0) = -416.26447892
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6682
total energy-change (2. order) :-0.3459447E-03 (-0.8310854E-06)
number of electron 674.0000010 magnetization -0.0040541
augmentation part 200.1857849 magnetization 0.0013016
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.122938 electrons x Angstroem
Tr[quadrupol] -14393.359829
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000442 eV
added-field ion interaction -8.393040 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13652E-02 rms(broyden)= 0.13648E-02
rms(prec ) = 0.17388E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5789
24.5029 12.0060 3.7472 2.6746 2.0234 2.0234 1.9101 1.9101 1.4821 1.4821
0.9766 0.9766 0.9773 0.9773 0.8449 0.6331 0.6331 0.6085 0.6085 0.5565
0.5565 0.4429 0.3931 0.3714 0.3525 0.1932 0.1932 0.1612 0.1720 0.1672
0.1682 0.3318 0.2045 0.3134 0.2964 0.2964 0.2760 0.2267 0.2417 0.2417
0.2403 0.2497 0.2497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.25883269
Ewald energy TEWEN = 353786.68975789
-Hartree energ DENC = -403703.78953935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.63012395
PAW double counting = 61303.42463486 -59681.76875182
entropy T*S EENTRO = -0.00156047
eigenvalues EBANDS = -2522.65947458
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.26534350 eV
energy without entropy = -416.26378303 energy(sigma->0) = -416.26482335
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6480
total energy-change (2. order) :-0.3031026E-03 (-0.6852617E-06)
number of electron 674.0000010 magnetization -0.0044246
augmentation part 200.1855789 magnetization -0.0012129
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.123566 electrons x Angstroem
Tr[quadrupol] -14393.348852
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000447 eV
added-field ion interaction -8.804640 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12390E-02 rms(broyden)= 0.12385E-02
rms(prec ) = 0.15363E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5684
24.5078 12.0012 3.9255 2.6955 2.0134 2.0134 2.0351 2.0351 1.5301 1.5301
0.9628 0.9628 0.9980 0.9980 0.8881 0.6588 0.6588 0.5522 0.5522 0.6063
0.6063 0.5604 0.4453 0.1334 0.3848 0.3789 0.3500 0.1613 0.1661 0.1679
0.1699 0.3239 0.3171 0.1988 0.2046 0.3022 0.2797 0.2752 0.2342 0.2425
0.2425 0.2430 0.2494 0.2478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.84722855
Ewald energy TEWEN = 353786.68975789
-Hartree energ DENC = -403704.13277461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.63124003
PAW double counting = 61303.47661864 -59681.82014418
entropy T*S EENTRO = -0.00156144
eigenvalues EBANDS = -2521.90664479
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.26564661 eV
energy without entropy = -416.26408516 energy(sigma->0) = -416.26512612
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5076
total energy-change (2. order) :-0.1843356E-03 (-0.2332536E-06)
number of electron 674.0000010 magnetization -0.0057910
augmentation part 200.1855784 magnetization -0.0027843
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.123685 electrons x Angstroem
Tr[quadrupol] -14393.350469
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000448 eV
added-field ion interaction -8.813126 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10924E-02 rms(broyden)= 0.10920E-02
rms(prec ) = 0.14606E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5004
20.2076 11.9046 3.6380 2.3761 2.0502 2.0502 1.5757 1.5757 1.2415 1.2415
0.9828 0.9828 0.7992 0.7992 0.7065 0.6085 0.6085 0.5995 0.5202 0.0696
0.3877 0.3877 0.3769 0.3769 0.3545 0.1612 0.1667 0.1700 0.1680 0.3285
0.2041 0.3168 0.3054 0.2793 0.2753 0.2316 0.2394 0.2506 0.2506 0.2467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.83874177
Ewald energy TEWEN = 353786.68975789
-Hartree energ DENC = -403704.29475219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.63169725
PAW double counting = 61303.43261027 -59681.77566660
entropy T*S EENTRO = -0.00155865
eigenvalues EBANDS = -2521.73729400
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.26583094 eV
energy without entropy = -416.26427229 energy(sigma->0) = -416.26531139
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3976
total energy-change (2. order) :-0.1170565E-03 (-0.6835202E-07)
number of electron 674.0000010 magnetization -0.0079692
augmentation part 200.1856080 magnetization -0.0048278
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.123767 electrons x Angstroem
Tr[quadrupol] -14393.349003
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000448 eV
added-field ion interaction -8.818940 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63067E-03 rms(broyden)= 0.62987E-03
rms(prec ) = 0.68620E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4961
20.1524 11.9126 3.9571 2.5518 2.0495 2.0495 1.5932 1.5932 1.4653 1.2059
1.0277 1.0277 0.8356 0.8356 0.7411 0.6256 0.6256 0.6016 0.0629 0.5247
0.4833 0.3823 0.3823 0.3819 0.3595 0.3416 0.1612 0.1698 0.1667 0.1680
0.2041 0.3191 0.3117 0.3001 0.2311 0.2789 0.2732 0.2392 0.2504 0.2504
0.2465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.83292743
Ewald energy TEWEN = 353786.68975789
-Hartree energ DENC = -403704.34702833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.63186059
PAW double counting = 61303.39022867 -59681.73275489
entropy T*S EENTRO = -0.00155374
eigenvalues EBANDS = -2521.68001894
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.26594800 eV
energy without entropy = -416.26439426 energy(sigma->0) = -416.26543008
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4306
total energy-change (2. order) :-0.2205567E-03 (-0.1218899E-06)
number of electron 674.0000010 magnetization -0.0052852
augmentation part 200.1856064 magnetization -0.0019390
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.123910 electrons x Angstroem
Tr[quadrupol] -14393.366937
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000449 eV
added-field ion interaction -8.459444 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61590E-03 rms(broyden)= 0.61511E-03
rms(prec ) = 0.63722E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4820
20.1079 11.9357 4.1094 2.5685 2.0522 2.0522 1.5854 1.5854 1.6267 1.1543
1.1543 0.8783 0.8783 0.9325 0.7915 0.6361 0.6225 0.6225 0.5403 0.0628
0.4698 0.4698 0.3945 0.3945 0.3708 0.3588 0.1612 0.1667 0.1698 0.1680
0.3375 0.2041 0.3182 0.3068 0.2917 0.2313 0.2783 0.2393 0.2465 0.2505
0.2505 0.2693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.19242153
Ewald energy TEWEN = 353786.68975789
-Hartree energ DENC = -403704.45548639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.63182480
PAW double counting = 61303.41572528 -59681.75909816
entropy T*S EENTRO = -0.00155534
eigenvalues EBANDS = -2521.93039149
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.26616855 eV
energy without entropy = -416.26461321 energy(sigma->0) = -416.26565011
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3858
total energy-change (2. order) :-0.1436476E-03 (-0.9117783E-07)
number of electron 674.0000010 magnetization -0.0001468
augmentation part 200.1855389 magnetization 0.0022927
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.124084 electrons x Angstroem
Tr[quadrupol] -14393.366836
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000450 eV
added-field ion interaction -8.471288 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47517E-03 rms(broyden)= 0.47415E-03
rms(prec ) = 0.50258E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4793
19.9848 11.9643 4.3410 2.8044 2.0761 2.0761 1.7886 1.5749 1.5749 1.2460
1.2460 0.8465 0.8465 0.9440 0.9440 0.7411 0.6131 0.6131 0.0630 0.5804
0.5059 0.5059 0.3989 0.3989 0.1612 0.1698 0.1667 0.1680 0.3708 0.3625
0.3411 0.2041 0.3265 0.3166 0.3053 0.2782 0.2825 0.2309 0.2640 0.2391
0.2499 0.2499 0.2464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.18057695
Ewald energy TEWEN = 353786.68975789
-Hartree energ DENC = -403704.57195703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.63209713
PAW double counting = 61303.45814405 -59681.80191317
entropy T*S EENTRO = -0.00155797
eigenvalues EBANDS = -2521.80209338
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.26631220 eV
energy without entropy = -416.26475423 energy(sigma->0) = -416.26579288
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4836
total energy-change (2. order) :-0.2072009E-03 (-0.1713770E-06)
number of electron 674.0000010 magnetization 0.0002486
augmentation part 200.1853949 magnetization 0.0011790
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.124087 electrons x Angstroem
Tr[quadrupol] -14393.384831
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000450 eV
added-field ion interaction -8.101293 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27234E-03 rms(broyden)= 0.27055E-03
rms(prec ) = 0.31184E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4867
20.0512 11.9641 4.7360 3.2139 2.0604 2.0604 1.7211 1.7211 1.5333 1.5333
1.2252 1.0366 0.8337 0.8337 0.8842 0.8018 0.6157 0.6157 0.6057 0.6057
0.0630 0.5143 0.5143 0.3948 0.3670 0.3670 0.3667 0.1612 0.1698 0.1667
0.1680 0.3384 0.2041 0.3204 0.3096 0.3039 0.2308 0.2790 0.2756 0.2607
0.2392 0.2502 0.2502 0.2464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.55057164
Ewald energy TEWEN = 353786.68975789
-Hartree energ DENC = -403704.72834390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.63253285
PAW double counting = 61303.49659539 -59681.84052466
entropy T*S EENTRO = -0.00156032
eigenvalues EBANDS = -2522.01618161
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.26651940 eV
energy without entropy = -416.26495909 energy(sigma->0) = -416.26599930
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3540
total energy-change (2. order) :-0.1901553E-03 (-0.6548655E-07)
number of electron 674.0000010 magnetization -0.0008689
augmentation part 200.1853825 magnetization -0.0002728
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.123960 electrons x Angstroem
Tr[quadrupol] -14393.402037
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000450 eV
added-field ion interaction -7.723121 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17487E-03 rms(broyden)= 0.17208E-03
rms(prec ) = 0.18312E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4220
14.4267 11.6516 5.2597 3.1769 2.3153 1.9441 1.9441 1.0850 1.0850 1.3408
1.2438 0.9999 0.7616 0.7616 0.6809 0.6809 0.6249 0.5811 0.5811 0.0632
0.4224 0.4224 0.4071 0.3629 0.3629 0.1611 0.1665 0.1679 0.1698 0.3246
0.3118 0.3004 0.2317 0.2760 0.2747 0.2389 0.2557 0.2483 0.2463 0.3198
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.92874432
Ewald energy TEWEN = 353786.68975789
-Hartree energ DENC = -403704.80287710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.63255389
PAW double counting = 61303.46672002 -59681.81068029
entropy T*S EENTRO = -0.00155958
eigenvalues EBANDS = -2522.32000203
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.26670956 eV
energy without entropy = -416.26514998 energy(sigma->0) = -416.26618970
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3791
total energy-change (2. order) :-0.1769850E-03 (-0.8689710E-07)
number of electron 674.0000010 magnetization -0.0014247
augmentation part 200.1854007 magnetization -0.0008103
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.123873 electrons x Angstroem
Tr[quadrupol] -14393.419009
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000449 eV
added-field ion interaction -7.348131 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18813E-03 rms(broyden)= 0.18553E-03
rms(prec ) = 0.19738E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4335
14.4427 11.6371 6.2953 3.3631 2.2559 1.9714 1.9714 1.4651 1.2887 1.0835
1.0835 1.0082 0.8015 0.8015 0.0618 0.7127 0.5800 0.5800 0.6150 0.6150
0.5549 0.4115 0.4115 0.1611 0.1699 0.1666 0.1679 0.3655 0.3655 0.3548
0.3222 0.3180 0.3009 0.3009 0.2303 0.2750 0.2750 0.2389 0.2558 0.2482
0.2463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.30373535
Ewald energy TEWEN = 353786.68975789
-Hartree energ DENC = -403704.85989689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.63246314
PAW double counting = 61303.40844600 -59681.75247730
entropy T*S EENTRO = -0.00155817
eigenvalues EBANDS = -2522.63798988
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.26688654 eV
energy without entropy = -416.26532838 energy(sigma->0) = -416.26636715
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3291
total energy-change (2. order) :-0.7058980E-04 (-0.4792204E-07)
number of electron 674.0000010 magnetization -0.0017945
augmentation part 200.1854260 magnetization -0.0011616
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.123232 electrons x Angstroem
Tr[quadrupol] -14393.623484
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000444 eV
added-field ion interaction -3.265636 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56044E-03 rms(broyden)= 0.55956E-03
rms(prec ) = 0.79818E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4360
14.6718 11.6273 6.4259 3.5083 2.2686 2.2686 1.6384 1.6384 1.4043 1.0994
1.0994 1.0068 0.9177 0.9177 0.7119 0.6277 0.6277 0.0226 0.6037 0.6037
0.5794 0.5058 0.4375 0.1613 0.1664 0.1698 0.1679 0.3890 0.3678 0.3634
0.3498 0.3182 0.3125 0.2999 0.2258 0.2700 0.2700 0.2789 0.2383 0.2557
0.2475 0.2460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.38623527
Ewald energy TEWEN = 353786.68975789
-Hartree energ DENC = -403704.88000458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.63242377
PAW double counting = 61303.38798887 -59681.73206439
entropy T*S EENTRO = -0.00155765
eigenvalues EBANDS = -2526.70036963
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.26695713 eV
energy without entropy = -416.26539948 energy(sigma->0) = -416.26643792
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2730
total energy-change (2. order) :-0.2952357E-04 (-0.1891253E-07)
number of electron 674.0000010 magnetization -0.0024115
augmentation part 200.1854252 magnetization -0.0017424
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.123186 electrons x Angstroem
Tr[quadrupol] -14393.716246
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000444 eV
added-field ion interaction -1.426689 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29913E-03 rms(broyden)= 0.29750E-03
rms(prec ) = 0.41459E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4579
15.3082 11.5825 7.1096 3.7970 2.2615 2.2615 1.7079 1.7079 1.4160 1.0915
1.0915 1.1526 0.9817 0.8087 0.8087 0.0255 0.6901 0.6182 0.6182 0.6144
0.6144 0.5153 0.4380 0.1613 0.1664 0.1698 0.1679 0.3934 0.3825 0.3652
0.3652 0.3411 0.2228 0.3183 0.3134 0.2978 0.2768 0.2681 0.2681 0.2389
0.2566 0.2477 0.2461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.22518198
Ewald energy TEWEN = 353786.68975789
-Hartree energ DENC = -403704.87419156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.63235825
PAW double counting = 61303.38295236 -59681.72706228
entropy T*S EENTRO = -0.00155857
eigenvalues EBANDS = -2528.54505804
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.26698666 eV
energy without entropy = -416.26542809 energy(sigma->0) = -416.26646713
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3044
total energy-change (2. order) :-0.3537905E-04 (-0.3407350E-07)
number of electron 674.0000010 magnetization -0.0017524
augmentation part 200.1854235 magnetization -0.0009986
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.123422 electrons x Angstroem
Tr[quadrupol] -14393.752943
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000446 eV
added-field ion interaction -0.692937 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23141E-03 rms(broyden)= 0.22928E-03
rms(prec ) = 0.30849E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4556
15.4855 11.5775 7.2959 3.8005 2.5155 2.1376 1.8313 1.7146 1.4156 1.0910
1.0910 1.2170 1.0562 0.8481 0.8481 0.6631 0.6631 0.6924 0.0210 0.5991
0.5991 0.5635 0.5202 0.4401 0.3933 0.3803 0.3684 0.3527 0.1935 0.1612
0.1666 0.1698 0.1679 0.3167 0.3185 0.3032 0.2885 0.2734 0.2734 0.2355
0.2564 0.2505 0.2461 0.2424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.95893215
Ewald energy TEWEN = 353786.68975789
-Hartree energ DENC = -403704.86692094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.63228722
PAW double counting = 61303.38502188 -59681.72911865
entropy T*S EENTRO = -0.00155964
eigenvalues EBANDS = -2529.28605526
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.26702204 eV
energy without entropy = -416.26546240 energy(sigma->0) = -416.26650216
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2799
total energy-change (2. order) :-0.2004217E-04 (-0.2474888E-07)
number of electron 674.0000010 magnetization -0.0001060
augmentation part 200.1854007 magnetization 0.0004204
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.123661 electrons x Angstroem
Tr[quadrupol] -14393.753136
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000447 eV
added-field ion interaction -0.694275 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33432E-03 rms(broyden)= 0.33287E-03
rms(prec ) = 0.48630E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2387
11.9685 7.4633 3.8916 2.6034 2.2290 2.1318 1.6355 1.6355 1.4002 1.4002
1.1708 1.0538 1.0538 0.9653 0.0334 0.7226 0.6185 0.6185 0.5366 0.5186
0.4713 0.4713 0.4477 0.1799 0.1692 0.1669 0.1676 0.3830 0.3719 0.3579
0.2183 0.3176 0.3212 0.3034 0.2829 0.2742 0.2404 0.2465 0.2563 0.2510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.95759300
Ewald energy TEWEN = 353786.68975789
-Hartree energ DENC = -403704.88147008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.63233458
PAW double counting = 61303.38943957 -59681.73343742
entropy T*S EENTRO = -0.00156011
eigenvalues EBANDS = -2529.27033283
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.26704208 eV
energy without entropy = -416.26548197 energy(sigma->0) = -416.26652204
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2725
total energy-change (2. order) :-0.1319119E-04 (-0.1846469E-07)
number of electron 674.0000010 magnetization 0.0000322
augmentation part 200.1853735 magnetization 0.0001197
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.123772 electrons x Angstroem
Tr[quadrupol] -14393.734775
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000448 eV
added-field ion interaction -1.064193 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18604E-03 rms(broyden)= 0.18343E-03
rms(prec ) = 0.26499E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2474
12.0044 8.0853 3.8984 2.8714 2.1761 2.1761 1.6836 1.6836 1.4491 1.4491
1.1581 1.0482 1.0482 0.9696 0.7339 0.6855 0.0297 0.5792 0.5792 0.5291
0.5291 0.5123 0.4074 0.4074 0.3740 0.3740 0.1778 0.1692 0.1668 0.1676
0.2183 0.3264 0.3246 0.3032 0.2964 0.2831 0.2743 0.2562 0.2510 0.2385
0.2458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.58767443
Ewald energy TEWEN = 353786.68975789
-Hartree energ DENC = -403704.90644127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.63246370
PAW double counting = 61303.40287417 -59681.74678694
entropy T*S EENTRO = -0.00156035
eigenvalues EBANDS = -2528.87567021
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.26705527 eV
energy without entropy = -416.26549492 energy(sigma->0) = -416.26653515
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2558
total energy-change (2. order) :-0.1226211E-04 (-0.1287486E-07)
number of electron 674.0000010 magnetization -0.0003908
augmentation part 200.1853650 magnetization -0.0003522
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.123881 electrons x Angstroem
Tr[quadrupol] -14393.715982
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000449 eV
added-field ion interaction -1.434747 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19021E-03 rms(broyden)= 0.18765E-03
rms(prec ) = 0.27369E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2580
12.0605 8.3986 3.9203 3.2915 2.3498 1.8451 1.8451 1.6389 1.6389 1.2966
1.2966 1.1578 1.1578 1.0060 0.8212 0.7115 0.0312 0.6138 0.6138 0.4951
0.4951 0.5126 0.4466 0.4466 0.1750 0.1692 0.1669 0.1676 0.3861 0.3754
0.2102 0.3460 0.3295 0.2290 0.3113 0.3076 0.2834 0.2749 0.2458 0.2514
0.2609 0.2560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.21711946
Ewald energy TEWEN = 353786.68975789
-Hartree energ DENC = -403704.91207284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.63247797
PAW double counting = 61303.40383056 -59681.74777856
entropy T*S EENTRO = -0.00156075
eigenvalues EBANDS = -2528.49947458
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.26706753 eV
energy without entropy = -416.26550678 energy(sigma->0) = -416.26654728
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2725
total energy-change (2. order) :-0.9958356E-05 (-0.2224777E-07)
number of electron 674.0000010 magnetization -0.0003908
augmentation part 200.1853650 magnetization -0.0003522
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.123876 electrons x Angstroem
Tr[quadrupol] -14393.678138
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000449 eV
added-field ion interaction -2.173882 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.47798461
Ewald energy TEWEN = 353786.68975789
-Hartree energ DENC = -403704.90030647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.63242620
PAW double counting = 61303.40165560 -59681.74563897
entropy T*S EENTRO = -0.00156023
eigenvalues EBANDS = -2527.77202944
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.26707749 eV
energy without entropy = -416.26551726 energy(sigma->0) = -416.26655741
--------------------------------------------------------------------------------------------------------
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 -73.8497 2 -73.8421 3 -73.8428 4 -73.8530 5 -73.8506
6 -73.8533 7 -73.8466 8 -73.8541 9 -73.8598 10 -73.8404
11 -73.8517 12 -73.8390 13 -73.8559 14 -73.8490 15 -73.8541
16 -73.8441 17 -74.3630 18 -74.3765 19 -74.3606 20 -74.3641
21 -74.3622 22 -74.3754 23 -74.3590 24 -74.3804 25 -74.3652
26 -74.3640 27 -74.3669 28 -74.3631 29 -74.3749 30 -74.3712
31 -74.3713 32 -74.3741 33 -74.3896 34 -74.3640 35 -74.3892
36 -74.3693 37 -74.3625 38 -74.3541 39 -74.3658 40 -74.3663
41 -74.3654 42 -74.3637 43 -74.3668 44 -74.3638 45 -74.3499
46 -74.3652 47 -74.3906 48 -74.3569 49 -73.8652 50 -73.8370
51 -73.8795 52 -73.8485 53 -73.9108 54 -73.8205 55 -73.8595
56 -73.8515 57 -73.8507 58 -73.8476 59 -73.8492 60 -73.8458
61 -73.8601 62 -73.8865 63 -73.8334 64 -73.8568 65 -39.2076
66 -39.9317 67 -39.7027 68 -40.1420 69 -76.5945 70 -76.3571
71 -76.5020 72 -76.3643 73 -95.1743
E-fermi : -0.1982 XC(G=0): -5.1330 alpha+bet : -5.3870
Fermi energy: -0.1982155590
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.5209 1.00000
2 -21.1138 1.00000
3 -20.8719 1.00000
4 -19.9456 1.00000
5 -11.7353 1.00000
6 -9.8161 1.00000
7 -9.7476 1.00000
8 -8.6940 1.00000
9 -8.4349 1.00000
10 -7.9639 1.00000
11 -7.9601 1.00000
12 -7.9589 1.00000
13 -7.9578 1.00000
14 -7.9557 1.00000
15 -7.9512 1.00000
16 -7.3332 1.00000
17 -7.2765 1.00000
18 -7.0562 1.00000
19 -7.0306 1.00000
20 -7.0280 1.00000
21 -7.0234 1.00000
22 -6.8894 1.00000
23 -6.8861 1.00000
24 -6.8858 1.00000
25 -6.8817 1.00000
26 -6.8735 1.00000
27 -6.8687 1.00000
28 -6.8650 1.00000
29 -6.8644 1.00000
30 -6.8624 1.00000
31 -6.6341 1.00000
32 -6.5099 1.00000
33 -6.4254 1.00000
34 -6.4233 1.00000
35 -6.4223 1.00000
36 -6.1486 1.00000
37 -6.1260 1.00000
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50 -6.1000 1.00000
51 -6.0209 1.00000
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54 -5.9604 1.00000
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57 -5.9524 1.00000
58 -5.9508 1.00000
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60 -5.8044 1.00000
61 -5.7638 1.00000
62 -5.7596 1.00000
63 -5.7563 1.00000
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66 -5.6399 1.00000
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70 -5.6286 1.00000
71 -5.6270 1.00000
72 -5.3823 1.00000
73 -5.2873 1.00000
74 -5.2862 1.00000
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76 -5.2814 1.00000
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78 -5.2628 1.00000
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80 -5.1879 1.00000
81 -5.1688 1.00000
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83 -5.1339 1.00000
84 -5.1222 1.00000
85 -5.1193 1.00000
86 -5.1179 1.00000
87 -5.1061 1.00000
88 -5.0843 1.00000
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91 -5.0779 1.00000
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93 -5.0609 1.00000
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95 -4.6834 1.00000
96 -4.6822 1.00000
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105 -4.6104 1.00000
106 -4.6088 1.00000
107 -4.6069 1.00000
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111 -4.5980 1.00000
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114 -4.4805 1.00000
115 -4.4771 1.00000
116 -4.4756 1.00000
117 -4.4725 1.00000
118 -4.4720 1.00000
119 -4.2264 1.00000
120 -4.2119 1.00000
121 -4.1911 1.00000
122 -4.1906 1.00000
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127 -4.1676 1.00000
128 -4.1037 1.00000
129 -4.1013 1.00000
130 -4.0956 1.00000
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132 -4.0437 1.00000
133 -4.0363 1.00000
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176 -3.2172 1.00000
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186 -3.1860 1.00000
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207 -2.9325 1.00000
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209 -2.8992 1.00000
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216 -2.7024 1.00000
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220 -2.4938 1.00000
221 -2.4871 1.00000
222 -2.4850 1.00000
223 -2.4816 1.00000
224 -2.4800 1.00000
225 -2.4304 1.00000
226 -2.4271 1.00000
227 -2.4221 1.00000
228 -2.4218 1.00000
229 -2.4193 1.00000
230 -2.4073 1.00000
231 -2.3699 1.00000
232 -2.3628 1.00000
233 -2.3589 1.00000
234 -2.3075 1.00000
235 -2.2924 1.00000
236 -2.2731 1.00000
237 -2.2228 1.00000
238 -2.2181 1.00000
239 -2.2168 1.00000
240 -2.2123 1.00000
241 -2.2119 1.00000
242 -2.2065 1.00000
243 -2.1362 1.00000
244 -2.1275 1.00000
245 -2.1260 1.00000
246 -2.1186 1.00000
247 -2.1020 1.00000
248 -2.0254 1.00000
249 -1.8474 1.00000
250 -1.8368 1.00000
251 -1.8311 1.00000
252 -1.8267 1.00000
253 -1.8253 1.00000
254 -1.8211 1.00000
255 -1.7874 1.00000
256 -1.7684 1.00000
257 -1.7519 1.00000
258 -1.7489 1.00000
259 -1.7438 1.00000
260 -1.7408 1.00000
261 -1.7398 1.00000
262 -1.7357 1.00000
263 -1.7140 1.00000
264 -1.7128 1.00000
265 -1.7087 1.00000
266 -1.7055 1.00000
267 -1.7044 1.00000
268 -1.6990 1.00000
269 -1.5424 1.00000
270 -1.5372 1.00000
271 -1.5322 1.00000
272 -1.5278 1.00000
273 -1.5240 1.00000
274 -1.5227 1.00000
275 -1.4839 1.00000
276 -1.4674 1.00000
277 -1.4660 1.00000
278 -1.4596 1.00000
279 -1.4544 1.00000
280 -1.4265 1.00000
281 -1.4210 1.00000
282 -1.4118 1.00000
283 -1.4103 1.00000
284 -1.4062 1.00000
285 -1.3932 1.00000
286 -1.3852 1.00000
287 -1.3770 1.00000
288 -1.2853 1.00000
289 -1.2617 1.00000
290 -1.2582 1.00000
291 -1.2539 1.00000
292 -1.2499 1.00000
293 -1.2425 1.00000
294 -1.2391 1.00000
295 -1.1437 1.00000
296 -1.1411 1.00000
297 -1.1374 1.00000
298 -0.9636 1.00000
299 -0.9550 1.00000
300 -0.9354 1.00000
301 -0.7395 1.00000
302 -0.7347 1.00000
303 -0.7314 1.00000
304 -0.7309 1.00000
305 -0.7274 1.00000
306 -0.7265 1.00000
307 -0.6674 1.00000
308 -0.6631 1.00000
309 -0.5907 1.00000
310 -0.5406 1.00000
311 -0.5351 1.00000
312 -0.5315 1.00000
313 -0.5288 1.00000
314 -0.5153 1.00000
315 -0.4813 1.00000
316 -0.4183 1.00000
317 -0.4069 1.00000
318 -0.3875 1.00000
319 -0.3308 1.00057
320 -0.3288 1.00069
321 -0.3274 1.00079
322 -0.2246 0.88520
323 -0.2112 0.71199
324 -0.1676 0.07427
325 -0.1665 0.06518
326 -0.1628 0.03756
327 -0.1611 0.02629
328 -0.1571 0.00445
329 -0.1542 -0.00779
330 -0.1520 -0.01531
331 -0.1511 -0.01801
332 -0.1499 -0.02127
333 -0.1427 -0.03307
334 -0.1414 -0.03408
335 -0.1346 -0.03513
336 -0.0988 -0.00828
337 -0.0977 -0.00774
338 -0.0946 -0.00627
339 0.0433 -0.00000
340 0.0646 -0.00000
341 0.0696 -0.00000
342 0.0795 -0.00000
343 0.0807 -0.00000
344 0.0833 -0.00000
345 0.0847 -0.00000
346 0.0901 -0.00000
347 0.0998 -0.00000
348 0.1021 -0.00000
349 0.1057 -0.00000
350 0.1081 -0.00000
351 0.1107 -0.00000
352 0.1125 -0.00000
353 0.1846 -0.00000
354 0.3877 -0.00000
355 0.3894 -0.00000
356 0.3909 -0.00000
357 0.4148 -0.00000
358 0.4151 -0.00000
359 0.4168 -0.00000
360 0.4722 -0.00000
361 0.7459 -0.00000
362 0.7563 -0.00000
363 0.7788 -0.00000
364 1.6022 0.00000
365 1.8686 0.00000
366 1.8704 0.00000
367 1.8707 0.00000
368 1.8718 0.00000
369 1.8731 0.00000
370 1.8764 0.00000
371 2.1465 0.00000
372 2.1693 0.00000
373 2.1821 0.00000
374 2.1873 0.00000
375 2.1936 0.00000
376 2.2025 0.00000
377 2.2268 0.00000
378 2.2420 0.00000
379 2.3258 0.00000
380 2.3972 0.00000
381 2.4071 0.00000
382 2.4106 0.00000
383 2.4113 0.00000
384 2.4365 0.00000
385 2.4625 0.00000
386 2.5357 0.00000
387 2.5443 0.00000
388 2.5509 0.00000
389 2.8797 0.00000
390 2.8848 0.00000
391 2.8964 0.00000
392 3.4821 0.00000
393 3.5135 0.00000
394 3.5184 0.00000
395 3.5354 0.00000
396 3.5560 0.00000
397 3.5871 0.00000
398 4.3617 0.00000
399 4.4356 0.00000
400 4.4746 0.00000
401 4.4941 0.00000
402 4.5336 0.00000
403 4.5840 0.00000
404 4.7438 0.00000
405 4.9164 0.00000
406 5.1253 0.00000
407 5.2411 0.00000
408 5.3482 0.00000
409 5.3714 0.00000
410 5.3967 0.00000
411 5.4111 0.00000
412 5.4289 0.00000
413 5.4499 0.00000
414 5.5184 0.00000
415 5.7661 0.00000
416 5.8321 0.00000
417 5.8404 0.00000
418 5.8851 0.00000
419 5.9452 0.00000
420 5.9554 0.00000
421 5.9717 0.00000
422 6.1352 0.00000
423 6.3084 0.00000
424 6.3328 0.00000
425 6.3987 0.00000
426 6.4065 0.00000
427 6.4219 0.00000
428 6.4771 0.00000
429 6.5250 0.00000
430 6.5583 0.00000
431 6.6939 0.00000
432 6.7410 0.00000
433 6.8096 0.00000
434 6.8307 0.00000
435 6.8545 0.00000
436 6.8963 0.00000
437 6.9848 0.00000
438 7.1323 0.00000
439 7.1700 0.00000
440 7.1897 0.00000
441 7.2169 0.00000
442 7.2612 0.00000
443 7.3051 0.00000
444 7.3160 0.00000
445 7.3628 0.00000
446 7.3896 0.00000
447 7.4361 0.00000
448 7.4798 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -23.5209 1.00000
2 -21.1138 1.00000
3 -20.8718 1.00000
4 -19.9455 1.00000
5 -11.7352 1.00000
6 -9.7690 1.00000
7 -9.5511 1.00000
8 -8.8752 1.00000
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10 -8.2646 1.00000
11 -8.2629 1.00000
12 -8.1952 1.00000
13 -7.5589 1.00000
14 -7.3755 1.00000
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16 -7.2460 1.00000
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26 -6.7016 1.00000
27 -6.7003 1.00000
28 -6.6649 1.00000
29 -6.6427 1.00000
30 -6.6340 1.00000
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35 -6.4728 1.00000
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38 -6.3979 1.00000
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51 -5.9869 1.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
soft charge-density along one line, spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.71745
E6 (eV) : -19.9422
E8 (eV) : -17.7752
% E8 : 47.13
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65232 1353.65232 1353.65232
Ewald 389261.70032388684.91239************ -364.98212 -190.86594 -35.53767
Hartree399537.15772399081.73522************ -264.77452 -167.45885 13.32040
E(xc) -2990.86993 -2991.12101 -3009.44798 -0.42697 -0.29656 -0.20216
Local ************************806913.22440 614.88049 355.03614 14.71865
n-local 308.53593 304.29942 241.29552 1.70405 3.23620 0.41922
augment 3335.99888 3337.54571 3450.02585 0.09441 -1.02897 -0.32801
Kinetic 9862.48159 9869.37481 10151.18673 12.99002 1.32072 7.92500
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.69158 -39.62274 -26.74702 0.02286 0.01660 -0.01726
-------------------------------------------------------------------------------------
Total -67.27633 -65.50295 -1.02421 -0.49176 -0.04066 0.29817
in kB -34.85298 -33.93426 -0.53060 -0.25476 -0.02106 0.15447
external pressure = -23.11 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
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5.543449090 9.601536320 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412170 0.000000000 0.000000000 0.034420550
length of vectors
11.086898910 11.086898913 29.052412170 0.104149999 0.104149999 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.376E+01 -.195E+02 -.775E+03 -.376E+01 0.194E+02 0.775E+03 0.635E-04 0.962E-01 0.214E+00 -.327E-03 -.103E-03 -.357E-02
-.408E+01 0.675E+01 -.783E+03 0.409E+01 -.675E+01 0.783E+03 -.154E-01 -.577E-02 0.376E+00 0.216E-03 -.262E-05 -.381E-02
0.142E+02 0.584E+02 -.242E+04 -.143E+02 -.589E+02 0.242E+04 0.593E-02 0.536E+00 0.159E+01 -.121E-03 0.300E-03 -.112E-02
0.282E+02 0.605E+02 -.260E+04 -.282E+02 -.607E+02 0.260E+04 -.272E-01 0.156E+00 0.978E+00 0.114E-03 0.490E-03 -.101E-02
0.704E+02 0.548E+02 -.251E+04 -.708E+02 -.556E+02 0.250E+04 0.441E+00 0.813E+00 0.215E+01 0.629E-04 0.447E-03 -.125E-02
-.122E+02 0.685E+02 -.258E+04 0.123E+02 -.685E+02 0.258E+04 -.287E-01 0.439E-01 0.912E+00 0.222E-03 0.134E-03 -.119E-02
0.234E+02 -.838E+02 -.246E+04 -.230E+02 0.846E+02 0.246E+04 -.334E+00 -.807E+00 0.230E+01 -.172E-03 -.210E-03 -.126E-02
0.109E+02 -.238E+02 -.262E+04 -.109E+02 0.239E+02 0.262E+04 0.608E-01 -.795E-01 0.887E+00 0.110E-03 -.200E-03 -.136E-02
0.516E+02 -.267E+02 -.257E+04 -.520E+02 0.269E+02 0.257E+04 0.384E+00 -.227E+00 0.118E+01 0.370E-03 -.249E-03 -.135E-02
0.871E+01 0.867E+01 -.264E+04 -.873E+01 -.862E+01 0.264E+04 0.206E-01 -.446E-01 0.972E+00 0.426E-03 -.127E-03 -.110E-02
0.125E+02 0.175E+02 -.264E+04 -.126E+02 -.176E+02 0.264E+04 0.391E-01 0.108E+00 0.973E+00 -.161E-03 0.410E-03 -.117E-02
-.262E+01 0.125E+02 -.262E+04 0.253E+01 -.125E+02 0.262E+04 0.966E-01 0.123E-01 0.984E+00 0.100E-03 0.132E-03 -.134E-02
-.290E+02 0.196E+02 -.263E+04 0.289E+02 -.197E+02 0.263E+04 0.258E-01 0.200E-01 0.955E+00 -.176E-03 0.807E-04 -.141E-02
-.818E+02 0.241E+02 -.252E+04 0.820E+02 -.242E+02 0.252E+04 -.132E+00 0.959E-01 0.690E+00 -.398E-04 -.246E-04 -.120E-02
-.126E+02 -.234E+02 -.263E+04 0.126E+02 0.234E+02 0.263E+04 -.313E-01 -.481E-01 0.947E+00 -.105E-03 -.140E-03 -.986E-03
-.438E+02 -.867E+02 -.247E+04 0.442E+02 0.868E+02 0.247E+04 -.424E+00 -.369E-01 0.175E+00 -.341E-03 -.390E-03 -.112E-02
-.661E+01 -.525E+02 -.262E+04 0.668E+01 0.526E+02 0.262E+04 -.602E-01 -.127E+00 0.940E+00 -.429E-03 -.239E-03 -.123E-02
-.374E+02 -.297E+02 -.261E+04 0.374E+02 0.297E+02 0.261E+04 -.303E-01 -.262E-01 0.911E+00 0.143E-03 -.416E-03 -.115E-02
-.213E+02 0.297E+02 -.230E+03 0.211E+02 -.297E+02 0.226E+03 0.519E+00 -.949E+00 0.390E+01 -.160E-04 -.376E-05 0.714E-04
-.585E+02 -.498E+02 -.259E+03 0.631E+02 0.536E+02 0.254E+03 -.418E+01 -.314E+01 0.476E+01 -.234E-04 -.302E-04 0.497E-04
-.311E+02 0.310E+02 -.319E+03 0.379E+02 -.345E+02 0.322E+03 -.672E+01 0.355E+01 -.306E+01 0.791E-05 -.108E-04 0.492E-04
0.235E+02 -.905E+02 -.335E+03 -.241E+02 0.982E+02 0.338E+03 0.571E+00 -.769E+01 -.309E+01 0.168E-04 -.317E-04 0.291E-04
-.236E+02 -.125E+03 -.168E+04 -.256E+01 0.119E+03 0.168E+04 0.253E+02 0.677E+01 -.362E+01 -.792E-04 -.136E-03 0.326E-03
0.165E+03 -.700E+01 -.182E+04 -.195E+03 -.142E+02 0.179E+04 0.298E+02 0.212E+02 0.253E+02 0.131E-03 -.876E-04 0.167E-03
-.199E+03 0.280E+03 -.166E+04 0.220E+03 -.318E+03 0.167E+04 -.210E+02 0.381E+02 -.515E+01 -.136E-03 0.190E-04 0.342E-03
0.259E+03 0.317E+02 -.166E+04 -.307E+03 -.376E+02 0.167E+04 0.484E+02 0.587E+01 -.104E+02 -.512E-04 -.128E-03 0.424E-03
-.178E+03 -.154E+03 -.173E+04 0.181E+03 0.163E+03 0.175E+04 -.317E+01 -.879E+01 -.126E+02 -.147E-03 -.151E-03 0.390E-03
-----------------------------------------------------------------------------------------------
-.694E+02 -.552E+02 0.331E+01 0.114E-12 0.568E-13 -.250E-11 0.694E+02 0.552E+02 -.316E+01 -.295E-03 -.561E-03 -.152E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00211 6.36543 0.01812 0.001876 -0.000884 -0.008444
9.61886 8.76637 0.01597 0.002185 -0.001728 -0.004827
8.23243 6.36658 0.01684 0.001502 -0.000524 -0.009132
6.84464 8.76662 0.02526 0.000874 -0.001641 -0.006198
12.38748 3.96438 0.01957 0.002094 -0.000393 -0.006697
11.00384 1.56234 0.03027 0.001418 -0.000304 -0.004089
9.61792 3.96417 0.02019 0.001428 -0.000295 -0.009005
2.68878 1.56537 0.01946 0.001039 0.001120 -0.008798
15.16066 8.76612 0.03098 0.002056 -0.001093 -0.004491
13.77260 6.36713 0.01597 0.003020 -0.000792 -0.005004
12.38771 8.76580 0.02331 0.002300 -0.000849 -0.004811
5.45948 6.36630 0.01468 0.002081 0.000324 -0.007590
8.23121 1.56259 0.02562 0.001860 -0.000643 -0.006335
6.84683 3.96367 0.01815 0.001285 -0.000316 -0.012490
5.45998 1.56282 0.02338 0.001150 -0.000724 -0.009671
4.07345 3.96407 0.01338 0.000678 -0.000923 -0.011468
12.38803 7.16078 2.31582 0.001869 -0.000604 -0.007595
11.00327 4.75745 2.31467 0.000417 -0.000760 -0.011911
9.61830 7.16399 2.31149 -0.001135 -0.003134 -0.004346
13.77447 4.76008 2.30624 -0.000423 -0.000418 -0.007970
11.00338 9.56117 2.32203 0.001341 0.000818 -0.007602
4.07611 2.36112 2.31547 -0.002455 -0.000476 -0.011895
8.23380 9.56580 2.31257 -0.001416 -0.000972 -0.010009
12.39229 2.35781 2.32052 -0.006557 0.003103 -0.004181
8.23099 4.76028 2.30968 -0.001690 -0.000186 -0.008421
6.84355 7.16068 2.31285 0.001651 -0.000543 -0.003743
5.45807 4.75933 2.30403 -0.001945 -0.000633 -0.015636
15.16062 7.15889 2.31635 0.000711 0.000361 -0.003767
9.61866 2.35621 2.32057 -0.000511 0.002403 -0.008241
13.77377 9.56040 2.32550 0.001732 -0.000181 -0.006434
6.84542 2.35877 2.31825 0.001549 0.000759 -0.011150
16.54710 9.55456 2.33371 -0.001091 -0.000646 -0.006031
5.45950 3.15133 4.56629 -0.000564 -0.000917 -0.013726
4.06863 5.55285 4.55349 -0.000431 -0.000465 -0.002478
2.68240 3.15208 4.57026 -0.007455 -0.001345 -0.014027
12.38365 5.55089 4.56558 -0.001607 0.001515 -0.008516
6.84646 0.75615 4.58386 -0.001536 0.000329 -0.010174
11.00231 7.95652 4.57740 -0.001566 -0.002015 -0.009355
4.07236 0.75769 4.57857 -0.002663 -0.003920 -0.011709
13.77343 7.96131 4.57569 -0.000762 -0.000869 -0.005816
9.62030 5.55285 4.56265 -0.014064 0.006386 0.009590
8.23887 3.15139 4.56768 -0.000405 0.002117 -0.011977
6.84346 5.55515 4.55497 0.003798 0.007330 0.006885
11.00343 3.14765 4.57709 -0.006354 0.004814 -0.003339
8.23092 7.96943 4.55993 0.000458 -0.022335 0.019535
1.29920 0.75417 4.58318 -0.000748 -0.002572 -0.010612
5.45884 7.94883 4.59086 -0.000312 -0.001176 -0.004009
9.61797 0.75228 4.58830 0.001345 -0.001341 -0.008059
6.84547 3.93530 6.83388 -0.012957 0.001977 -0.028752
5.45608 1.54315 6.88049 -0.000155 -0.001855 -0.011525
4.05302 3.93536 6.83520 -0.004222 -0.008900 -0.020124
8.23065 1.54793 6.88583 -0.000247 -0.003181 -0.026292
5.45216 6.34486 6.85330 0.004765 -0.000623 -0.008375
15.15284 8.75364 6.88923 -0.001064 -0.002852 -0.006069
13.75184 6.35772 6.84017 0.000134 -0.003478 -0.003989
12.38336 8.75522 6.88281 -0.001165 -0.001994 -0.007851
2.67937 1.54394 6.88007 -0.001655 -0.000992 -0.013193
12.37767 3.94910 6.87321 -0.000144 0.000012 -0.007377
10.99788 1.54911 6.88698 -0.005550 0.001472 -0.008677
9.62010 3.94766 6.87334 0.022354 -0.002293 -0.076896
9.61554 8.75604 6.87554 -0.009843 -0.014022 -0.011297
8.24387 6.36599 6.82879 -0.008835 0.030625 -0.036123
6.84578 8.75501 6.88068 0.003856 -0.015178 -0.010479
11.00022 6.35288 6.87354 -0.012559 -0.004374 -0.002157
8.26259 3.74307 9.70967 0.283174 -0.944683 0.188774
8.29081 5.45196 8.82324 0.476294 0.615673 0.180815
5.54405 4.89637 9.60338 0.082502 0.069221 0.027331
4.68952 6.19555 9.60011 -0.080946 0.065364 0.128117
7.69314 4.99712 9.47952 -0.827656 -0.001416 0.163883
4.73317 5.29801 9.22524 -0.034067 0.079705 0.034815
8.50296 3.28768 10.69441 -0.097203 -0.113729 0.032271
6.39467 4.38778 11.57296 0.694915 -0.038797 0.105822
7.82472 4.57025 11.31943 -0.455751 0.319556 -0.256888
-----------------------------------------------------------------------------------
total drift: -0.000428 -0.000014 -0.001572
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -453.9845319069 eV
energy without entropy= -453.9829716761 energy(sigma->0) = -453.98401183
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.791
2 0.375 0.214 7.202 7.791
3 0.374 0.214 7.203 7.791
4 0.375 0.214 7.202 7.791
5 0.375 0.214 7.202 7.792
6 0.376 0.214 7.202 7.792
7 0.375 0.214 7.203 7.792
8 0.375 0.214 7.202 7.791
9 0.376 0.215 7.201 7.792
10 0.374 0.213 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.375 0.213 7.203 7.791
13 0.375 0.214 7.202 7.791
14 0.375 0.214 7.202 7.791
15 0.375 0.214 7.202 7.791
16 0.375 0.214 7.203 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 7.198 7.836
20 0.365 0.274 7.198 7.837
21 0.365 0.273 7.198 7.836
22 0.366 0.274 7.197 7.837
23 0.365 0.273 7.198 7.837
24 0.366 0.274 7.196 7.835
25 0.365 0.274 7.198 7.837
26 0.365 0.273 7.198 7.836
27 0.366 0.274 7.198 7.838
28 0.365 0.273 7.198 7.837
29 0.365 0.273 7.196 7.835
30 0.366 0.273 7.197 7.835
31 0.366 0.274 7.197 7.836
32 0.365 0.273 7.196 7.835
33 0.366 0.275 7.195 7.837
34 0.366 0.274 7.199 7.840
35 0.366 0.275 7.195 7.836
36 0.366 0.274 7.198 7.837
37 0.365 0.273 7.198 7.835
38 0.365 0.272 7.198 7.835
39 0.365 0.273 7.198 7.836
40 0.365 0.273 7.198 7.836
41 0.366 0.273 7.198 7.837
42 0.366 0.274 7.198 7.838
43 0.366 0.274 7.198 7.839
44 0.366 0.274 7.198 7.838
45 0.366 0.273 7.202 7.840
46 0.365 0.273 7.198 7.837
47 0.365 0.274 7.192 7.832
48 0.365 0.273 7.198 7.836
49 0.372 0.215 7.215 7.803
50 0.375 0.214 7.205 7.793
51 0.368 0.213 7.211 7.791
52 0.375 0.214 7.203 7.793
53 0.362 0.215 7.206 7.784
54 0.374 0.213 7.206 7.793
55 0.376 0.215 7.209 7.800
56 0.375 0.215 7.202 7.792
57 0.375 0.214 7.202 7.792
58 0.375 0.214 7.204 7.793
59 0.375 0.214 7.202 7.791
60 0.376 0.216 7.209 7.802
61 0.376 0.216 7.201 7.793
62 0.383 0.225 7.216 7.824
63 0.374 0.213 7.205 7.792
64 0.375 0.216 7.203 7.794
65 1.041 0.796 0.371 2.208
66 1.143 0.677 0.337 2.157
67 1.158 0.642 0.350 2.150
68 1.179 0.629 0.353 2.162
69 0.152 0.631 0.000 0.783
70 0.147 0.639 0.000 0.787
71 0.152 0.629 0.000 0.782
72 0.154 0.623 0.000 0.778
73 0.528 0.672 0.091 1.291
--------------------------------------------------
tot 29.34 21.55 462.35 513.25
magnetization (x)
# of ion s p d tot
------------------------------------------
1 -0.000 0.000 -0.000 -0.000
2 -0.000 0.000 -0.000 -0.000
3 -0.000 0.000 -0.000 -0.000
4 -0.000 0.000 -0.000 -0.000
5 -0.000 0.000 -0.000 -0.000
6 -0.000 0.000 -0.000 -0.000
7 -0.000 0.000 -0.000 -0.000
8 -0.000 0.000 -0.000 -0.000
9 -0.000 0.000 -0.000 -0.000
10 -0.000 0.000 -0.000 -0.000
11 -0.000 0.000 -0.000 -0.000
12 -0.000 0.000 -0.000 -0.000
13 -0.000 0.000 -0.000 -0.000
14 -0.000 0.000 -0.000 -0.000
15 -0.000 0.000 -0.000 -0.000
16 -0.000 0.000 -0.000 -0.000
17 -0.000 0.000 -0.000 -0.000
18 -0.000 0.000 -0.000 -0.000
19 -0.000 0.000 -0.000 -0.000
20 -0.000 0.000 -0.000 -0.000
21 -0.000 0.000 -0.000 -0.000
22 -0.000 0.000 -0.000 -0.000
23 -0.000 0.000 -0.000 -0.000
24 -0.000 0.000 -0.000 -0.000
25 -0.000 0.000 -0.000 -0.000
26 -0.000 0.000 -0.000 -0.000
27 -0.000 0.000 -0.000 -0.000
28 -0.000 0.000 -0.000 -0.000
29 -0.000 0.000 -0.000 -0.000
30 -0.000 0.000 -0.000 -0.000
31 -0.000 0.000 -0.000 -0.000
32 -0.000 0.000 -0.000 -0.000
33 -0.000 0.000 -0.000 -0.000
34 -0.000 0.000 -0.000 -0.000
35 -0.000 0.000 -0.000 -0.000
36 -0.000 0.000 -0.000 -0.000
37 -0.000 0.000 -0.000 -0.000
38 -0.000 0.000 -0.000 -0.000
39 -0.000 0.000 -0.000 -0.000
40 -0.000 0.000 -0.000 -0.000
41 -0.000 0.000 -0.000 -0.000
42 -0.000 0.000 -0.000 -0.000
43 -0.000 0.000 -0.000 -0.000
44 -0.000 0.000 -0.000 -0.000
45 -0.000 0.000 -0.000 -0.000
46 -0.000 0.000 -0.000 -0.000
47 -0.000 0.000 -0.000 -0.000
48 -0.000 0.000 -0.000 -0.000
49 0.000 0.000 -0.000 -0.000
50 0.000 0.000 -0.000 -0.000
51 0.000 0.000 -0.000 -0.000
52 0.000 0.000 -0.000 -0.000
53 0.000 0.000 -0.000 -0.000
54 0.000 0.000 -0.000 -0.000
55 0.000 0.000 -0.000 -0.000
56 0.000 0.000 -0.000 -0.000
57 0.000 0.000 -0.000 -0.000
58 0.000 0.000 -0.000 -0.000
59 0.000 0.000 -0.000 -0.000
60 0.000 0.000 -0.000 -0.000
61 0.000 0.000 -0.000 -0.000
62 0.000 0.000 -0.000 -0.000
63 0.000 0.000 -0.000 -0.000
64 0.000 0.000 -0.000 -0.000
65 0.000 -0.000 -0.000 0.000
66 0.000 0.000 0.000 0.000
67 0.000 -0.000 0.000 0.000
68 -0.000 -0.000 -0.000 -0.000
69 0.000 0.000 0.000 0.000
70 -0.000 0.000 0.000 0.000
71 0.000 -0.000 0.000 -0.000
72 0.000 -0.000 0.000 -0.000
73 0.000 0.000 -0.000 0.000
--------------------------------------------------
tot -0.00 0.00 -0.00 -0.00
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 5942.747
User time (sec): 4499.494
System time (sec): 1443.253
Elapsed time (sec): 5945.681
Maximum memory used (kb): 217188.
Average memory used (kb): N/A
Minor page faults: 165921
Major page faults: 0
Voluntary context switches: 3371