iterations/neb2_max2_image01_iter4_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 2024.10.01 15:08:21
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 2.79 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 8 2.77 3 2.77 2 2.77 23 2.79 26 2.79
32 2.80
5 0.911 0.413 0.001- 7 2.77 8 2.77 6 2.77 1 2.77 16 2.77 10 2.77 20 2.79 18 2.79
24 2.81
6 0.911 0.163 0.001- 4 2.77 9 2.77 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 2.78 20 2.80 17 2.80
28 2.80
11 0.661 0.913 0.001- 2 2.77 15 2.77 10 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80
30 2.80
12 0.161 0.663 0.001- 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 2.80 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 13 2.77 8 2.77 14 2.77 16 2.77 22 2.79 31 2.80
21 2.80
16 0.161 0.413 0.000- 8 2.77 5 2.77 15 2.77 12 2.77 14 2.77 10 2.78 27 2.79 20 2.79
22 2.81
17 0.744 0.746 0.080- 36 2.77 40 2.77 38 2.77 19 2.77 21 2.77 30 2.77 20 2.77 28 2.77
18 2.77 1 2.80 11 2.80 10 2.80
18 0.745 0.495 0.080- 41 2.75 36 2.76 20 2.77 29 2.77 24 2.77 25 2.77 17 2.77 44 2.78
19 2.78 5 2.79 7 2.80 1 2.80
19 0.495 0.746 0.080- 45 2.76 41 2.77 21 2.77 17 2.77 38 2.77 23 2.77 26 2.77 25 2.78
18 2.78 1 2.79 3 2.80 2 2.80
20 0.995 0.496 0.079- 34 2.75 36 2.77 28 2.77 18 2.77 27 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 30 2.77 37 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 31 2.77 23 2.77 24 2.77 20 2.77 21 2.77
39 2.77 15 2.79 8 2.80 16 2.81
23 0.245 0.996 0.080- 45 2.75 24 2.77 22 2.77 21 2.77 39 2.77 19 2.77 32 2.77 26 2.78
46 2.78 4 2.79 8 2.80 2 2.80
24 0.995 0.246 0.080- 35 2.76 44 2.76 23 2.77 20 2.77 22 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 0.079- 43 2.75 41 2.76 18 2.77 31 2.77 42 2.77 26 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 2.77 28 2.77 27 2.77 25 2.77 19 2.77 23 2.78
47 2.78 4 2.79 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 31 2.77 26 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 20 2.77 27 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 32 2.77 24 2.77 25 2.78
48 2.78 6 2.79 13 2.80 7 2.81
30 0.744 0.996 0.080- 40 2.76 37 2.77 21 2.77 29 2.77 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 2.80 15 2.80 14 2.80
32 0.995 0.995 0.080- 46 2.76 48 2.76 26 2.77 47 2.77 28 2.77 30 2.77 29 2.77 23 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 49 2.77 37 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- 20 2.75 28 2.75 27 2.76 47 2.77 36 2.77 35 2.77 33 2.78 43 2.78
40 2.78 53 2.80 51 2.80 55 2.80
35 0.078 0.328 0.157- 24 2.76 51 2.76 44 2.77 22 2.77 39 2.77 46 2.77 36 2.77 34 2.77
33 2.78 20 2.78 58 2.81 57 2.81
36 0.828 0.578 0.157- 18 2.76 41 2.76 17 2.77 20 2.77 35 2.77 34 2.77 44 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 40 2.77 19 2.77 45 2.77 41 2.77 37 2.77 39 2.77
36 2.77 64 2.80 61 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 37 2.77
38 2.77 50 2.80 61 2.80 57 2.80
40 0.828 0.829 0.158- 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 2.75 62 2.76 25 2.76 36 2.76 19 2.77 42 2.77 38 2.77 44 2.78
43 2.78 45 2.79 60 2.81 64 2.81
42 0.579 0.328 0.157- 29 2.75 31 2.76 44 2.77 48 2.77 37 2.77 41 2.77 49 2.77 25 2.77
33 2.78 43 2.78 60 2.80 52 2.82
43 0.328 0.579 0.157- 25 2.75 26 2.76 27 2.76 47 2.77 33 2.77 34 2.78 41 2.78 42 2.78
62 2.78 45 2.79 49 2.79 53 2.80
44 0.829 0.328 0.158- 24 2.76 46 2.76 29 2.76 35 2.77 42 2.77 48 2.77 36 2.77 41 2.78
18 2.78 60 2.79 58 2.80 59 2.81
45 0.327 0.830 0.157- 23 2.75 46 2.76 62 2.76 39 2.76 19 2.76 26 2.76 38 2.77 47 2.77
43 2.79 41 2.79 61 2.81 63 2.82
46 0.078 0.079 0.158- 45 2.76 32 2.76 44 2.76 35 2.77 48 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 53 2.77 34 2.77 45 2.77 40 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 0.412 0.410 0.235- 52 2.76 33 2.77 50 2.77 42 2.77 60 2.78 53 2.78 51 2.79 43 2.79
62 2.81
50 0.412 0.161 0.237- 61 2.76 56 2.76 49 2.77 52 2.77 51 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 63 2.78 49 2.78 55 2.79 51 2.79 62 2.79 34 2.80
43 2.80
54 0.911 0.912 0.237- 52 2.76 59 2.77 56 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- 63 2.76 51 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 2.75 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.80 35 2.81
36 2.81
59 0.911 0.161 0.237- 60 2.76 52 2.77 57 2.77 63 2.77 58 2.77 54 2.77 48 2.80 46 2.80
44 2.81
60 0.663 0.411 0.236- 58 2.75 59 2.76 66 2.77 64 2.77 52 2.77 49 2.78 44 2.79 62 2.79
42 2.80 41 2.81
61 0.411 0.912 0.237- 62 2.75 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 0.664 0.234- 66 2.15 61 2.75 64 2.76 45 2.76 41 2.76 63 2.76 43 2.78 53 2.79
60 2.79 49 2.81
63 0.162 0.912 0.237- 57 2.76 62 2.76 59 2.77 61 2.77 54 2.78 53 2.78 47 2.80 46 2.80
45 2.82
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 0.536 0.411 0.327- 69 1.08 66 1.67 73 2.06
66 0.462 0.567 0.301- 69 1.03 65 1.67 62 2.15 60 2.77
67 0.246 0.509 0.330- 70 0.99 68 1.56
68 0.101 0.645 0.330- 70 0.98 67 1.56
69 0.441 0.511 0.325- 66 1.03 65 1.08
70 0.151 0.550 0.318- 68 0.98 67 0.99
71 0.597 0.339 0.377-
72 0.347 0.459 0.398-
73 0.475 0.466 0.394- 65 2.06
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
11.086898970 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000
5.543449140 9.601536360 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412060 0.000000000 0.000000000 0.034420550
length of vectors
11.086898970 11.086898973 29.052412060 0.104149999 0.104149999 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660857700 0.662981140 0.000641160
0.411072250 0.913016100 0.000560480
0.410987470 0.663080900 0.000592710
0.160820170 0.913055300 0.000870140
0.910862220 0.412891530 0.000681570
0.911149660 0.162707870 0.001050520
0.661063440 0.412866100 0.000707790
0.160984960 0.163041030 0.000706950
0.910923460 0.912995610 0.001062390
0.910646380 0.663148580 0.000555200
0.660839220 0.912954580 0.000802630
0.160879820 0.663051600 0.000515960
0.661046090 0.162737300 0.000893200
0.411140230 0.412811990 0.000641940
0.411084270 0.162780320 0.000837810
0.160972580 0.412863290 0.000488350
0.744456580 0.745800630 0.079732670
0.744744930 0.495490610 0.079673570
0.494501530 0.746113140 0.079578720
0.994522390 0.495765620 0.079401660
0.494592020 0.995790270 0.079941470
0.244727190 0.245971100 0.079749880
0.244533400 0.996285960 0.079612880
0.994951250 0.245618480 0.079907850
0.494541300 0.495784320 0.079498960
0.244369980 0.745800460 0.079597950
0.244482230 0.495684200 0.079334650
0.994611850 0.745607100 0.079724770
0.744866430 0.245403180 0.079882410
0.744480290 0.995722200 0.080054070
0.494606190 0.245693990 0.079833840
0.994913190 0.995153570 0.080328850
0.328355960 0.328250980 0.157244870
0.077806730 0.578355930 0.156731780
0.077877030 0.328323270 0.157370150
0.827931920 0.578135270 0.157172910
0.578139450 0.078753820 0.157807170
0.578013770 0.828732360 0.157581680
0.327860910 0.078975380 0.157635240
0.827731220 0.829201830 0.157506910
0.578635910 0.578364910 0.156992470
0.578978560 0.328206600 0.157212690
0.328034240 0.578574390 0.156726520
0.828749680 0.327740290 0.157505650
0.327262350 0.830281400 0.156886330
0.077917690 0.078609640 0.157786240
0.078388460 0.828008160 0.157966520
0.828332420 0.078374840 0.157947320
0.412350570 0.409986200 0.235138620
0.411744220 0.160750220 0.236883570
0.160548180 0.410067670 0.235331550
0.661786790 0.161232650 0.237011720
0.161264610 0.661159600 0.235706120
0.910920100 0.911721900 0.237155100
0.909326290 0.662239670 0.235466890
0.661025910 0.911897730 0.236943720
0.161273900 0.160878500 0.236864460
0.910833340 0.411353140 0.236618100
0.911386600 0.161294150 0.237097260
0.662579040 0.411061390 0.236251060
0.411320390 0.912024030 0.236702910
0.411714130 0.664062910 0.234403940
0.161518900 0.911941990 0.236873960
0.661351010 0.661711140 0.236597620
0.536198550 0.411440500 0.326622240
0.461554950 0.566951140 0.301197350
0.246043100 0.508726690 0.330373750
0.101222810 0.644764680 0.329960590
0.441489570 0.511255190 0.325109340
0.151124670 0.550195690 0.317542280
0.596861120 0.338942250 0.376688100
0.346777240 0.459009230 0.397671960
0.474701160 0.466094010 0.394031740
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
11.086898970 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000
5.543449140 9.601536360 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412060 0.000000000 0.000000000 0.034420550
length of vectors
11.086898970 11.086898973 29.052412060 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)
0.66085770 0.66298114 0.00064116
0.41107225 0.91301610 0.00056048
0.41098747 0.66308090 0.00059271
0.16082017 0.91305530 0.00087014
0.91086222 0.41289153 0.00068157
0.91114966 0.16270787 0.00105052
0.66106344 0.41286610 0.00070779
0.16098496 0.16304103 0.00070695
0.91092346 0.91299561 0.00106239
0.91064638 0.66314858 0.00055520
0.66083922 0.91295458 0.00080263
0.16087982 0.66305160 0.00051596
0.66104609 0.16273730 0.00089320
0.41114023 0.41281199 0.00064194
0.41108427 0.16278032 0.00083781
0.16097258 0.41286329 0.00048835
0.74445658 0.74580063 0.07973267
0.74474493 0.49549061 0.07967357
0.49450153 0.74611314 0.07957872
0.99452239 0.49576562 0.07940166
0.49459202 0.99579027 0.07994147
0.24472719 0.24597110 0.07974988
0.24453340 0.99628596 0.07961288
0.99495125 0.24561848 0.07990785
0.49454130 0.49578432 0.07949896
0.24436998 0.74580046 0.07959795
0.24448223 0.49568420 0.07933465
0.99461185 0.74560710 0.07972477
0.74486643 0.24540318 0.07988241
0.74448029 0.99572220 0.08005407
0.49460619 0.24569399 0.07983384
0.99491319 0.99515357 0.08032885
0.32835596 0.32825098 0.15724487
0.07780673 0.57835593 0.15673178
0.07787703 0.32832327 0.15737015
0.82793192 0.57813527 0.15717291
0.57813945 0.07875382 0.15780717
0.57801377 0.82873236 0.15758168
0.32786091 0.07897538 0.15763524
0.82773122 0.82920183 0.15750691
0.57863591 0.57836491 0.15699247
0.57897856 0.32820660 0.15721269
0.32803424 0.57857439 0.15672652
0.82874968 0.32774029 0.15750565
0.32726235 0.83028140 0.15688633
0.07791769 0.07860964 0.15778624
0.07838846 0.82800816 0.15796652
0.82833242 0.07837484 0.15794732
0.41235057 0.40998620 0.23513862
0.41174422 0.16075022 0.23688357
0.16054818 0.41006767 0.23533155
0.66178679 0.16123265 0.23701172
0.16126461 0.66115960 0.23570612
0.91092010 0.91172190 0.23715510
0.90932629 0.66223967 0.23546689
0.66102591 0.91189773 0.23694372
0.16127390 0.16087850 0.23686446
0.91083334 0.41135314 0.23661810
0.91138660 0.16129415 0.23709726
0.66257904 0.41106139 0.23625106
0.41132039 0.91202403 0.23670291
0.41171413 0.66406291 0.23440394
0.16151890 0.91194199 0.23687396
0.66135101 0.66171114 0.23659762
0.53619855 0.41144050 0.32662224
0.46155495 0.56695114 0.30119735
0.24604310 0.50872669 0.33037375
0.10122281 0.64476468 0.32996059
0.44148957 0.51125519 0.32510934
0.15112467 0.55019569 0.31754228
0.59686112 0.33894225 0.37668810
0.34677724 0.45900923 0.39767196
0.47470116 0.46609401 0.39403174
position of ions in cartesian coordinates (Angst):
11.00206478 6.36563752 0.01862724
9.61877482 8.76635728 0.01628330
8.23233180 6.36659537 0.01721966
6.84447259 8.76673366 0.02527967
12.38748061 3.96439304 0.01980125
11.00378703 1.56224553 0.03052014
9.61784580 3.96414887 0.02056301
2.68863364 1.56544438 0.02053860
15.16046110 8.76616055 0.03086499
13.77237484 6.36724520 0.01612990
12.38757495 8.76576659 0.02331834
5.45925113 6.36631405 0.01498988
8.23107716 1.56252810 0.02594961
6.84667246 3.96362933 0.01864991
5.46001419 1.56294116 0.02434040
4.07337338 3.96412189 0.01418775
12.38802275 7.16083187 2.31642638
11.00363879 4.75747111 2.31470939
9.61852875 7.16383244 2.31195376
13.77442076 4.76011163 2.30680974
11.00360447 9.56111648 2.32249253
4.07679391 2.36170046 2.31692638
8.23397765 9.56587587 2.31294620
12.39249754 2.35831477 2.32151579
8.23128459 4.76029118 2.30963654
6.84361220 7.16083023 2.31251244
5.45834994 4.75932987 2.30486294
15.16039613 7.15897368 2.31619687
9.61863890 2.35624756 2.32077669
13.77371313 9.56046291 2.32576383
6.84564100 2.35903978 2.31936562
16.54708522 9.55500319 2.33374685
5.46009197 3.15171372 4.56834276
4.06872204 5.55310549 4.55343626
2.68345811 3.15240781 4.57198244
12.38406102 5.55098682 4.56625215
6.84634147 0.75615767 4.58467893
11.00241596 7.95710389 4.57812790
4.07275679 0.75828498 4.57968395
13.77361058 7.96161152 4.57595565
9.62141434 5.55319171 4.56100993
8.23847340 3.15128760 4.56740785
6.84418018 5.55520304 4.55328344
11.00507560 3.14681031 4.57591905
8.23094732 7.97197705 4.55792631
1.29963410 0.75477332 4.58407086
5.45910606 7.95015045 4.58930843
9.61810479 0.75251888 4.58875062
6.84442676 3.93649741 6.83134408
5.45607724 1.54344908 6.88203909
4.05317072 3.93727964 6.83694916
8.23094828 1.54808115 6.88576215
5.45302905 6.34814794 6.84783132
15.15336310 8.75393097 6.88992769
13.75270064 6.35851827 6.84088111
12.38378617 8.75561921 6.88378659
2.67984922 1.54468077 6.88148389
12.37863243 3.94962213 6.87432654
10.99857707 1.54867165 6.88824730
9.62464479 3.94682088 6.86366314
9.61602643 8.75683189 6.87679048
8.24583193 6.37602418 6.80999985
6.84604777 8.75604418 6.88175989
11.00049388 6.35344357 6.87373155
8.22557864 3.95046092 9.48916390
8.26007791 5.44360199 8.75050952
5.54795552 4.88455781 9.59815432
4.69646728 6.19073152 9.58615102
7.72886740 4.90883530 9.44521051
4.72548577 5.28272392 9.22536917
8.49624806 3.25436634 10.94369790
6.38917855 4.40719381 11.55332965
7.84673224 4.47521858 11.44757248
--------------------------------------------------------------------------------------------------------
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 4617 (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) : 0.4226933E+04 (-0.2538543E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem
Tr[quadrupol] -14403.226277
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005085 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65739246
Ewald energy TEWEN = 353435.89949512
-Hartree energ DENC = -403923.72925154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.91223461
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00409869
eigenvalues EBANDS = 2473.38612274
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4226.93264908 eV
energy without entropy = 4226.92855039 energy(sigma->0) = 4226.93128285
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11032
total energy-change (2. order) :-0.4330921E+04 (-0.3931505E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem
Tr[quadrupol] -14403.226277
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005085 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65739246
Ewald energy TEWEN = 353435.89949512
-Hartree energ DENC = -403923.72925154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.91223461
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00540537
eigenvalues EBANDS = -1857.53615067
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -103.98831765 eV
energy without entropy = -103.99372302 energy(sigma->0) = -103.99011944
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10224
total energy-change (2. order) :-0.3222818E+03 (-0.3018407E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem
Tr[quadrupol] -14403.226277
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005085 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65739246
Ewald energy TEWEN = 353435.89949512
-Hartree energ DENC = -403923.72925154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.91223461
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01123063
eigenvalues EBANDS = -2179.82374605
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.27008777 eV
energy without entropy = -426.28131840 energy(sigma->0) = -426.27383131
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10792
total energy-change (2. order) :-0.8547652E+01 (-0.8441376E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem
Tr[quadrupol] -14403.226277
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005085 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65739246
Ewald energy TEWEN = 353435.89949512
-Hartree energ DENC = -403923.72925154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.91223461
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01076998
eigenvalues EBANDS = -2188.37093779
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.81774016 eV
energy without entropy = -434.82851014 energy(sigma->0) = -434.82133015
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11152
total energy-change (2. order) :-0.2946272E+00 (-0.2937913E+00)
number of electron 674.0000009 magnetization 69.8685733
augmentation part 188.2849548 magnetization 53.6563423
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem
Tr[quadrupol] -14403.226277
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005085 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99524E+01 rms(broyden)= 0.99521E+01
rms(prec ) = 0.10029E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65739246
Ewald energy TEWEN = 353435.89949512
-Hartree energ DENC = -403923.72925154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.91223461
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01088801
eigenvalues EBANDS = -2188.66568304
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.11236738 eV
energy without entropy = -435.12325539 energy(sigma->0) = -435.11599671
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9698
total energy-change (2. order) : 0.4665985E+02 (-0.1101563E+02)
number of electron 674.0000010 magnetization 67.2214810
augmentation part 199.4625300 magnetization 50.7244893
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.883126 electrons x Angstroem
Tr[quadrupol] -14389.690236
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.022816 eV
added-field ion interaction 7.514681 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73361E+01 rms(broyden)= 0.73356E+01
rms(prec ) = 0.79121E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8903
0.8903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.14417207
Ewald energy TEWEN = 353435.89949512
-Hartree energ DENC = -403077.04602857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.60436895
PAW double counting = 52060.99554311 -50352.95522356
entropy T*S EENTRO = 0.01260161
eigenvalues EBANDS = -2911.05808140
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.45251935 eV
energy without entropy = -388.46512096 energy(sigma->0) = -388.45671988
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11407
total energy-change (2. order) :-0.4358955E+03 (-0.4653852E+02)
number of electron 674.0000008 magnetization 65.7374521
augmentation part 180.9407716 magnetization 46.5344715
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -6.634823 electrons x Angstroem
Tr[quadrupol] -14396.070391
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.287840 eV
added-field ion interaction -333.598344 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15820E+02 rms(broyden)= 0.15819E+02
rms(prec ) = 0.21094E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5811
1.0365 0.1258
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1018.76612350
Ewald energy TEWEN = 353435.89949512
-Hartree energ DENC = -403869.50771876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.55350488
PAW double counting = 55812.83752986 -54136.41116010
entropy T*S EENTRO = -0.00321544
eigenvalues EBANDS = -2173.43317850
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -824.34798613 eV
energy without entropy = -824.34477069 energy(sigma->0) = -824.34691432
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9946
total energy-change (2. order) : 0.3295558E+03 (-0.1053065E+02)
number of electron 674.0000010 magnetization 62.8137276
augmentation part 195.4030834 magnetization 51.1047206
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 1.681195 electrons x Angstroem
Tr[quadrupol] -14404.433906
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.082687 eV
added-field ion interaction 74.498245 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91355E+01 rms(broyden)= 0.91352E+01
rms(prec ) = 0.10198E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6136
1.3648 0.3170 0.1591
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1428.06786522
Ewald energy TEWEN = 353435.89949512
-Hartree energ DENC = -403655.79285376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.24431946
PAW double counting = 57779.55846998 -56127.07419755
entropy T*S EENTRO = -0.00734659
eigenvalues EBANDS = -2442.63858948
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -494.79220428 eV
energy without entropy = -494.78485769 energy(sigma->0) = -494.78975542
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10172
total energy-change (2. order) : 0.5538230E+02 (-0.6649367E+01)
number of electron 674.0000009 magnetization 60.3517795
augmentation part 198.8507720 magnetization 49.1043225
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -1.030701 electrons x Angstroem
Tr[quadrupol] -14383.323389
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.031079 eV
added-field ion interaction -36.447453 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67181E+01 rms(broyden)= 0.67178E+01
rms(prec ) = 0.93336E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7002
1.6651 0.6618 0.3571 0.1168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.17377527
Ewald energy TEWEN = 353435.89949512
-Hartree energ DENC = -403042.30592340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.96563112
PAW double counting = 60590.28865219 -58968.16615626
entropy T*S EENTRO = -0.01359506
eigenvalues EBANDS = -2864.20242093
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -439.40990863 eV
energy without entropy = -439.39631357 energy(sigma->0) = -439.40537694
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10333
total energy-change (2. order) : 0.6791923E+02 (-0.3686461E+01)
number of electron 674.0000009 magnetization 58.1317376
augmentation part 199.6077229 magnetization 42.4608015
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -2.001858 electrons x Angstroem
Tr[quadrupol] -14418.024206
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.117238 eV
added-field ion interaction -52.870931 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23911E+01 rms(broyden)= 0.23909E+01
rms(prec ) = 0.30895E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7130
1.7601 0.6789 0.6789 0.3289 0.1182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1300.66413752
Ewald energy TEWEN = 353435.89949512
-Hartree energ DENC = -403789.79736998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.97714512
PAW double counting = 60868.78779659 -59240.60351752
entropy T*S EENTRO = -0.02059990
eigenvalues EBANDS = -2041.34839913
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.49067888 eV
energy without entropy = -371.47007897 energy(sigma->0) = -371.48381224
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10358
total energy-change (2. order) :-0.2509618E+01 (-0.1568223E+01)
number of electron 674.0000010 magnetization 56.6049407
augmentation part 201.1277789 magnetization 39.9334059
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.657762 electrons x Angstroem
Tr[quadrupol] -14415.660591
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012657 eV
added-field ion interaction -15.409597 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32845E+01 rms(broyden)= 0.32840E+01
rms(prec ) = 0.39108E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7037
2.0961 0.7025 0.5052 0.5052 0.2947 0.1184
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.23005344
Ewald energy TEWEN = 353435.89949512
-Hartree energ DENC = -403669.24738908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.82572421
PAW double counting = 61480.82808730 -59857.39905930
entropy T*S EENTRO = -0.00381148
eigenvalues EBANDS = -2196.08403029
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.00029678 eV
energy without entropy = -373.99648530 energy(sigma->0) = -373.99902629
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10018
total energy-change (2. order) : 0.2265623E+01 (-0.4120161E+00)
number of electron 674.0000010 magnetization 55.3529815
augmentation part 201.0583920 magnetization 37.6924330
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.145123 electrons x Angstroem
Tr[quadrupol] -14413.225617
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000616 eV
added-field ion interaction -3.832827 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20998E+01 rms(broyden)= 0.20997E+01
rms(prec ) = 0.26415E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6570
2.1330 0.6571 0.5278 0.5278 0.1184 0.3175 0.3175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.81886460
Ewald energy TEWEN = 353435.89949512
-Hartree energ DENC = -403634.64796231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.94809657
PAW double counting = 62106.15191151 -60488.55641952
entropy T*S EENTRO = 0.00784385
eigenvalues EBANDS = -2233.30713660
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.73467347 eV
energy without entropy = -371.74251732 energy(sigma->0) = -371.73728809
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10138
total energy-change (2. order) :-0.2656588E+01 (-0.2609983E+00)
number of electron 674.0000010 magnetization 53.9469671
augmentation part 200.8958117 magnetization 38.1410480
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.005563 electrons x Angstroem
Tr[quadrupol] -14408.291812
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.196720 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14374E+01 rms(broyden)= 0.14373E+01
rms(prec ) = 0.15244E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6684
2.0728 0.6668 0.6668 0.6131 0.6131 0.1184 0.2980 0.2980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.45558631
Ewald energy TEWEN = 353435.89949512
-Hartree energ DENC = -403550.04344401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.49407747
PAW double counting = 62342.41288181 -60726.95190658
entropy T*S EENTRO = -0.00532837
eigenvalues EBANDS = -2318.60325691
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.39126184 eV
energy without entropy = -374.38593347 energy(sigma->0) = -374.38948571
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10197
total energy-change (2. order) :-0.4608187E+01 (-0.1456994E+00)
number of electron 674.0000010 magnetization 52.8281253
augmentation part 200.7970925 magnetization 36.6488299
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.095717 electrons x Angstroem
Tr[quadrupol] -14404.415264
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000268 eV
added-field ion interaction 2.813556 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13701E+01 rms(broyden)= 0.13701E+01
rms(prec ) = 0.15766E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6537
2.0082 0.8825 0.8825 0.5310 0.5310 0.1184 0.3438 0.3438 0.2418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.46559498
Ewald energy TEWEN = 353435.89949512
-Hartree energ DENC = -403483.27232811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.39394834
PAW double counting = 62232.49388171 -60614.89219648
entropy T*S EENTRO = 0.00113963
eigenvalues EBANDS = -2392.03961772
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.99944920 eV
energy without entropy = -379.00058884 energy(sigma->0) = -378.99982908
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10222
total energy-change (2. order) :-0.2212199E+01 (-0.8282006E-01)
number of electron 674.0000010 magnetization 50.1349209
augmentation part 200.6714103 magnetization 34.0915730
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.159498 electrons x Angstroem
Tr[quadrupol] -14403.804228
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000744 eV
added-field ion interaction 4.212482 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11344E+01 rms(broyden)= 0.11344E+01
rms(prec ) = 0.13257E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7103
1.9833 1.2457 1.2457 0.5299 0.5299 0.5833 0.1184 0.3490 0.3045 0.2134
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.86404510
Ewald energy TEWEN = 353435.89949512
-Hartree energ DENC = -403475.32188494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.89567251
PAW double counting = 62114.53843551 -60494.59310019
entropy T*S EENTRO = -0.00387501
eigenvalues EBANDS = -2404.44106999
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.21164858 eV
energy without entropy = -381.20777357 energy(sigma->0) = -381.21035691
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11494
total energy-change (2. order) :-0.7054777E+01 (-0.2108635E+00)
number of electron 674.0000010 magnetization 47.3382191
augmentation part 200.4140944 magnetization 32.3299438
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.363768 electrons x Angstroem
Tr[quadrupol] -14402.457818
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003871 eV
added-field ion interaction 19.375552 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11849E+01 rms(broyden)= 0.11849E+01
rms(prec ) = 0.13205E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7214
2.1754 1.3350 1.3350 0.7186 0.5502 0.5502 0.1184 0.3738 0.2837 0.2837
0.2112
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.02398756
Ewald energy TEWEN = 353435.89949512
-Hartree energ DENC = -403456.26753036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.13813041
PAW double counting = 62145.46044721 -60524.24875101
entropy T*S EENTRO = -0.00561443
eigenvalues EBANDS = -2442.21722325
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.26642544 eV
energy without entropy = -388.26081101 energy(sigma->0) = -388.26455397
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10980
total energy-change (2. order) :-0.3228136E+01 (-0.1247928E+00)
number of electron 674.0000010 magnetization 45.6735540
augmentation part 200.3377803 magnetization 30.9764873
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.536446 electrons x Angstroem
Tr[quadrupol] -14401.003425
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008419 eV
added-field ion interaction 36.575803 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87045E+00 rms(broyden)= 0.87044E+00
rms(prec ) = 0.99230E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7190
2.2282 1.3077 1.3077 0.8733 0.5779 0.5779 0.5195 0.1184 0.3200 0.3200
0.2741 0.2035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1390.21969123
Ewald energy TEWEN = 353435.89949512
-Hartree energ DENC = -403426.38191514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.81173343
PAW double counting = 62245.46109517 -60624.58926160
entropy T*S EENTRO = -0.00999813
eigenvalues EBANDS = -2489.85603464
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.49456126 eV
energy without entropy = -391.48456313 energy(sigma->0) = -391.49122855
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10329
total energy-change (2. order) :-0.2463837E+01 (-0.4193626E-01)
number of electron 674.0000010 magnetization 44.0733499
augmentation part 200.3429702 magnetization 29.9918947
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.606589 electrons x Angstroem
Tr[quadrupol] -14400.236951
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010764 eV
added-field ion interaction 41.358232 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84420E+00 rms(broyden)= 0.84420E+00
rms(prec ) = 0.96402E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7173
2.1250 1.8734 0.9434 0.9434 0.5858 0.5858 0.6076 0.1184 0.3968 0.3968
0.3034 0.2383 0.2071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1394.99977441
Ewald energy TEWEN = 353435.89949512
-Hartree energ DENC = -403409.20350976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.98999839
PAW double counting = 62203.60607550 -60582.52265589
entropy T*S EENTRO = -0.01299201
eigenvalues EBANDS = -2512.66521710
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.95839804 eV
energy without entropy = -393.94540604 energy(sigma->0) = -393.95406737
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10783
total energy-change (2. order) :-0.2024146E+01 (-0.3779274E-01)
number of electron 674.0000010 magnetization 41.1366537
augmentation part 200.3510099 magnetization 27.7626456
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.636420 electrons x Angstroem
Tr[quadrupol] -14399.688063
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011849 eV
added-field ion interaction 43.392206 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79848E+00 rms(broyden)= 0.79848E+00
rms(prec ) = 0.91358E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7694
2.2361 2.2361 1.1586 1.1586 0.5565 0.5565 0.6766 0.6766 0.1184 0.3674
0.3003 0.2754 0.2501 0.2039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1397.03266425
Ewald energy TEWEN = 353435.89949512
-Hartree energ DENC = -403397.56770259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.61965586
PAW double counting = 62128.67937354 -60507.06873182
entropy T*S EENTRO = -0.01385573
eigenvalues EBANDS = -2527.51407634
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.98254441 eV
energy without entropy = -395.96868867 energy(sigma->0) = -395.97792583
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11794
total energy-change (2. order) :-0.2924774E+01 (-0.7566691E-01)
number of electron 674.0000010 magnetization 36.5895407
augmentation part 200.3442012 magnetization 24.3516948
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.682172 electrons x Angstroem
Tr[quadrupol] -14399.451370
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013614 eV
added-field ion interaction 46.511645 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72902E+00 rms(broyden)= 0.72901E+00
rms(prec ) = 0.80782E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8059
2.8340 2.3049 1.3222 1.3222 0.5569 0.5569 0.6981 0.6981 0.1184 0.3874
0.2999 0.2999 0.2691 0.2043 0.2156
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1400.15033812
Ewald energy TEWEN = 353435.89949512
-Hartree energ DENC = -403392.05505668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.58311130
PAW double counting = 62028.28915975 -60405.90092160
entropy T*S EENTRO = -0.01034037
eigenvalues EBANDS = -2537.81373745
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.90731850 eV
energy without entropy = -398.89697813 energy(sigma->0) = -398.90387171
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12539
total energy-change (2. order) :-0.3893584E+01 (-0.1269671E+00)
number of electron 674.0000010 magnetization 30.4328863
augmentation part 200.2804824 magnetization 19.6645976
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.736893 electrons x Angstroem
Tr[quadrupol] -14399.110031
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015886 eV
added-field ion interaction 45.845370 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53322E+00 rms(broyden)= 0.53321E+00
rms(prec ) = 0.55804E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9039
4.2818 2.2292 1.4901 1.4901 0.5622 0.5622 0.7527 0.7527 0.5965 0.1184
0.3354 0.3354 0.3063 0.2467 0.2053 0.1979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1399.48179158
Ewald energy TEWEN = 353435.89949512
-Hartree energ DENC = -403389.14716162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.72641441
PAW double counting = 61900.00581351 -60276.55336394
entropy T*S EENTRO = -0.01252123
eigenvalues EBANDS = -2542.15200413
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.80090299 eV
energy without entropy = -402.78838176 energy(sigma->0) = -402.79672925
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13054
total energy-change (2. order) :-0.5267938E+01 (-0.1744794E+00)
number of electron 674.0000010 magnetization 25.2945511
augmentation part 200.0945234 magnetization 16.6867697
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.682419 electrons x Angstroem
Tr[quadrupol] -14399.682081
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013624 eV
added-field ion interaction 36.348038 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48233E+00 rms(broyden)= 0.48232E+00
rms(prec ) = 0.49326E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9424
5.2709 2.2526 1.5663 1.5663 0.7917 0.7917 0.5629 0.5629 0.5631 0.1184
0.3671 0.3624 0.2937 0.2937 0.2526 0.2042 0.2002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1389.98672124
Ewald energy TEWEN = 353435.89949512
-Hartree energ DENC = -403401.47556451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.55633791
PAW double counting = 61776.86487749 -60152.45224307
entropy T*S EENTRO = -0.01863878
eigenvalues EBANDS = -2522.38045987
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.06884116 eV
energy without entropy = -408.05020238 energy(sigma->0) = -408.06262824
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12347
total energy-change (2. order) :-0.3054379E+01 (-0.1004559E+00)
number of electron 674.0000010 magnetization 23.5667560
augmentation part 199.9890706 magnetization 17.1197843
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.526011 electrons x Angstroem
Tr[quadrupol] -14400.660865
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008095 eV
added-field ion interaction 23.308958 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47398E+00 rms(broyden)= 0.47396E+00
rms(prec ) = 0.48044E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9116
5.4452 2.2755 1.5877 1.5877 0.7853 0.7853 0.5632 0.5632 0.5219 0.1184
0.3794 0.3794 0.2961 0.2638 0.2638 0.2073 0.2073 0.1783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.95317105
Ewald energy TEWEN = 353435.89949512
-Hartree energ DENC = -403419.47053871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.05276783
PAW double counting = 61688.85039964 -60064.03700950
entropy T*S EENTRO = -0.02966145
eigenvalues EBANDS = -2492.29247772
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.12322042 eV
energy without entropy = -411.09355897 energy(sigma->0) = -411.11333327
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10794
total energy-change (2. order) :-0.8070874E+00 (-0.1321692E-01)
number of electron 674.0000010 magnetization 24.4348147
augmentation part 199.9590910 magnetization 18.8839292
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.486931 electrons x Angstroem
Tr[quadrupol] -14402.116711
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006936 eV
added-field ion interaction 37.558187 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47656E+00 rms(broyden)= 0.47656E+00
rms(prec ) = 0.48026E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8824
5.3318 2.2550 1.5692 1.5692 0.7980 0.7980 0.5628 0.5628 0.3559 0.4938
0.4938 0.1184 0.3540 0.2952 0.2952 0.2744 0.2373 0.2054 0.1961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1391.20355769
Ewald energy TEWEN = 353435.89949512
-Hartree energ DENC = -403428.85012712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.36618678
PAW double counting = 61659.89946057 -60035.04191556
entropy T*S EENTRO = -0.03150389
eigenvalues EBANDS = -2497.32609475
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.93030784 eV
energy without entropy = -411.89880395 energy(sigma->0) = -411.91980654
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10256
total energy-change (2. order) : 0.2235328E+00 (-0.2698319E-02)
number of electron 674.0000010 magnetization 26.3548148
augmentation part 199.9772200 magnetization 20.2975486
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.547209 electrons x Angstroem
Tr[quadrupol] -14402.325980
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008760 eV
added-field ion interaction 52.003630 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47467E+00 rms(broyden)= 0.47467E+00
rms(prec ) = 0.48291E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8929
5.2059 2.2346 1.5475 1.5475 1.1968 0.8165 0.8165 0.5622 0.5622 0.5618
0.5618 0.1184 0.3558 0.3115 0.3115 0.3038 0.2449 0.2053 0.2000 0.1936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1405.64717728
Ewald energy TEWEN = 353435.89949512
-Hartree energ DENC = -403423.84220119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.55833310
PAW double counting = 61675.01691693 -60050.18565082
entropy T*S EENTRO = -0.03141707
eigenvalues EBANDS = -2516.72006169
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.70677504 eV
energy without entropy = -411.67535797 energy(sigma->0) = -411.69630268
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11157
total energy-change (2. order) : 0.5029833E+00 (-0.8854014E-02)
number of electron 674.0000010 magnetization 29.5777153
augmentation part 200.0191471 magnetization 22.3068513
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.576370 electrons x Angstroem
Tr[quadrupol] -14400.724930
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009719 eV
added-field ion interaction 37.578162 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44486E+00 rms(broyden)= 0.44486E+00
rms(prec ) = 0.45164E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9643
5.4379 2.6768 2.2030 1.5482 1.5482 0.8973 0.8973 0.5614 0.5614 0.6439
0.6439 0.4567 0.1184 0.3314 0.3166 0.3166 0.2661 0.2468 0.2052 0.1970
0.1768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1391.22075043
Ewald energy TEWEN = 353435.89949512
-Hartree energ DENC = -403410.68169050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.04123632
PAW double counting = 61706.14425634 -60081.40087247
entropy T*S EENTRO = -0.02499600
eigenvalues EBANDS = -2515.35260432
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.20379176 eV
energy without entropy = -411.17879576 energy(sigma->0) = -411.19545976
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11850
total energy-change (2. order) : 0.2524350E+00 (-0.1367376E-01)
number of electron 674.0000010 magnetization 34.3019787
augmentation part 200.0604215 magnetization 25.3842270
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.619060 electrons x Angstroem
Tr[quadrupol] -14399.226538
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011212 eV
added-field ion interaction 31.126298 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46428E+00 rms(broyden)= 0.46427E+00
rms(prec ) = 0.47116E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0674
5.7532 4.8557 2.1943 1.5732 1.5732 1.0069 1.0069 0.5615 0.5615 0.6750
0.6750 0.5503 0.1184 0.3578 0.3296 0.3106 0.3106 0.2503 0.2421 0.2051
0.1969 0.1743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1384.76739385
Ewald energy TEWEN = 353435.89949512
-Hartree energ DENC = -403391.39443816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.53022331
PAW double counting = 61745.80342653 -60121.28315828
entropy T*S EENTRO = -0.00834378
eigenvalues EBANDS = -2528.21658861
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.95135672 eV
energy without entropy = -410.94301294 energy(sigma->0) = -410.94857546
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12508
total energy-change (2. order) : 0.4518108E+00 (-0.1870440E-01)
number of electron 674.0000010 magnetization 29.4697940
augmentation part 200.0648292 magnetization 19.2580094
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.726144 electrons x Angstroem
Tr[quadrupol] -14397.838469
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015426 eV
added-field ion interaction 34.343911 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67055E+00 rms(broyden)= 0.67054E+00
rms(prec ) = 0.67928E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9858
6.4399 2.8034 2.1418 1.5877 1.5877 1.0238 1.0238 0.5343 0.5615 0.5615
0.6657 0.6657 0.5776 0.1184 0.3561 0.3318 0.3110 0.3110 0.2506 0.2440
0.2051 0.1970 0.1743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1387.98079268
Ewald energy TEWEN = 353435.89949512
-Hartree energ DENC = -403371.13597019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.50382636
PAW double counting = 61780.52793815 -60156.13126496
entropy T*S EENTRO = -0.00493339
eigenvalues EBANDS = -2552.09006296
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.49954589 eV
energy without entropy = -410.49461249 energy(sigma->0) = -410.49790142
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11674
total energy-change (2. order) :-0.1103055E+01 (-0.1418322E-01)
number of electron 674.0000010 magnetization 18.8753224
augmentation part 200.0577745 magnetization 9.8433107
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.607793 electrons x Angstroem
Tr[quadrupol] -14400.482724
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010807 eV
added-field ion interaction 48.694004 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52302E+00 rms(broyden)= 0.52302E+00
rms(prec ) = 0.53264E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1375
10.1444 1.7443 1.7443 2.0825 1.7231 1.7231 1.0857 1.0857 0.5617 0.5617
0.6842 0.6842 0.6130 0.1184 0.4052 0.3314 0.3314 0.3027 0.3027 0.2504
0.2441 0.2051 0.1969 0.1742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1402.33550372
Ewald energy TEWEN = 353435.89949512
-Hartree energ DENC = -403396.15955174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.12704872
PAW double counting = 61746.32857870 -60121.96987566
entropy T*S EENTRO = -0.00880883
eigenvalues EBANDS = -2541.10562426
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.60260092 eV
energy without entropy = -411.59379209 energy(sigma->0) = -411.59966465
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15051
total energy-change (2. order) :-0.1029965E+01 (-0.1162106E+00)
number of electron 674.0000010 magnetization 13.2429105
augmentation part 199.9748960 magnetization 8.6363057
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.093573 electrons x Angstroem
Tr[quadrupol] -14404.157165
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000256 eV
added-field ion interaction 3.867272 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57807E+00 rms(broyden)= 0.57804E+00
rms(prec ) = 0.58876E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2492
13.2401 1.8559 1.8559 2.1394 1.8089 1.8089 1.0803 1.0803 0.5617 0.5617
0.6962 0.6962 0.5392 0.5392 0.1184 0.3452 0.3452 0.3072 0.3072 0.2779
0.2481 0.2410 0.2051 0.1969 0.1742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.51932287
Ewald energy TEWEN = 353435.89949512
-Hartree energ DENC = -403464.61854060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.97362147
PAW double counting = 61660.08337018 -60035.95708132
entropy T*S EENTRO = -0.02822240
eigenvalues EBANDS = -2427.45516450
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.63256588 eV
energy without entropy = -412.60434348 energy(sigma->0) = -412.62315841
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13317
total energy-change (2. order) :-0.9861780E+00 (-0.2427086E-01)
number of electron 674.0000010 magnetization 5.8134212
augmentation part 199.9062854 magnetization 3.5922951
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.142521 electrons x Angstroem
Tr[quadrupol] -14407.002075
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000594 eV
added-field ion interaction -3.764102 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60369E+00 rms(broyden)= 0.60368E+00
rms(prec ) = 0.61572E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3402
16.4363 2.1599 1.7882 1.7882 1.9127 1.9127 1.0607 1.0607 0.5617 0.5617
0.7134 0.7134 0.5871 0.5871 0.1184 0.3664 0.3411 0.3220 0.3056 0.3056
0.2497 0.2422 0.2051 0.1969 0.1757 0.1717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.88761057
Ewald energy TEWEN = 353435.89949512
-Hartree energ DENC = -403505.16088235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.00092175
PAW double counting = 61605.27974287 -59981.16496484
entropy T*S EENTRO = -0.00686834
eigenvalues EBANDS = -2379.30443197
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.61874389 eV
energy without entropy = -413.61187555 energy(sigma->0) = -413.61645444
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13024
total energy-change (2. order) :-0.6078667E+00 (-0.2654770E-01)
number of electron 674.0000010 magnetization 4.7319405
augmentation part 199.8931670 magnetization 3.7961753
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.337090 electrons x Angstroem
Tr[quadrupol] -14410.368796
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003324 eV
added-field ion interaction -18.960380 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40645E+00 rms(broyden)= 0.40644E+00
rms(prec ) = 0.44246E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3014
16.6340 2.1436 1.9339 1.9339 1.7749 1.7749 1.0445 1.0445 0.5617 0.5617
0.7128 0.7128 0.5851 0.5851 0.1184 0.3557 0.3557 0.3106 0.3106 0.3090
0.2499 0.2412 0.2051 0.1969 0.1763 0.1660 0.1379
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.68860270
Ewald energy TEWEN = 353435.89949512
-Hartree energ DENC = -403550.94539129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.38777217
PAW double counting = 61540.48046079 -59916.49039016
entropy T*S EENTRO = 0.01288274
eigenvalues EBANDS = -2318.21067596
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.22661058 eV
energy without entropy = -414.23949332 energy(sigma->0) = -414.23090483
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10443
total energy-change (2. order) :-0.3178614E+00 (-0.1415438E-02)
number of electron 674.0000010 magnetization 4.7665415
augmentation part 199.9052682 magnetization 3.9953213
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.328528 electrons x Angstroem
Tr[quadrupol] -14410.415215
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003158 eV
added-field ion interaction -23.379760 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36932E+00 rms(broyden)= 0.36932E+00
rms(prec ) = 0.40819E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3154
16.9551 2.0668 1.9842 1.9842 1.8373 1.8373 1.0222 1.0222 0.7171 0.7171
0.5617 0.5617 0.6951 0.6951 0.5971 0.5971 0.1184 0.3486 0.3486 0.3252
0.3011 0.3011 0.2494 0.2433 0.2051 0.1969 0.1742 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.26939009
Ewald energy TEWEN = 353435.89949512
-Hartree energ DENC = -403553.07646505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.01935530
PAW double counting = 61541.87016793 -59918.08293333
entropy T*S EENTRO = 0.00759030
eigenvalues EBANDS = -2311.40170566
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.54447201 eV
energy without entropy = -414.55206231 energy(sigma->0) = -414.54700211
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10448
total energy-change (2. order) :-0.2188301E+00 (-0.1398136E-02)
number of electron 674.0000010 magnetization 4.2243890
augmentation part 199.9474128 magnetization 3.4615516
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.319794 electrons x Angstroem
Tr[quadrupol] -14409.990136
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002992 eV
added-field ion interaction -25.620674 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31220E+00 rms(broyden)= 0.31220E+00
rms(prec ) = 0.33134E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4051
19.6052 2.1263 2.1263 1.8089 1.8089 1.8240 1.3210 1.3210 0.9190 0.9190
0.5616 0.5616 0.6861 0.6861 0.5930 0.5930 0.1184 0.3654 0.3341 0.3341
0.3103 0.3103 0.2801 0.2493 0.2432 0.2051 0.1969 0.1742 0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.02864123
Ewald energy TEWEN = 353435.89949512
-Hartree energ DENC = -403541.16012002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.69268280
PAW double counting = 61562.47818203 -59939.12740194
entropy T*S EENTRO = 0.00662145
eigenvalues EBANDS = -2320.53203615
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.76330215 eV
energy without entropy = -414.76992361 energy(sigma->0) = -414.76550931
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12027
total energy-change (2. order) :-0.4517540E+00 (-0.4330435E-02)
number of electron 674.0000010 magnetization 3.3149855
augmentation part 200.0344639 magnetization 2.6662975
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.353658 electrons x Angstroem
Tr[quadrupol] -14409.741237
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003659 eV
added-field ion interaction -29.388925 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25752E+00 rms(broyden)= 0.25752E+00
rms(prec ) = 0.27558E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4328
21.2733 2.2476 2.2476 1.7371 1.7371 1.6245 1.4734 1.4734 0.9102 0.9102
0.5617 0.5617 0.6901 0.6901 0.5476 0.5476 0.5460 0.1184 0.3614 0.3327
0.3327 0.2970 0.2970 0.2492 0.2440 0.2051 0.1969 0.2308 0.1742 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.25972337
Ewald energy TEWEN = 353435.89949512
-Hartree energ DENC = -403521.14739771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.03777861
PAW double counting = 61591.30632804 -59968.81991859
entropy T*S EENTRO = 0.00447852
eigenvalues EBANDS = -2335.70617683
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.21505616 eV
energy without entropy = -415.21953469 energy(sigma->0) = -415.21654901
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10683
total energy-change (2. order) :-0.1123103E+00 (-0.1426638E-02)
number of electron 674.0000010 magnetization 2.6563630
augmentation part 200.0594038 magnetization 2.1876964
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.366591 electrons x Angstroem
Tr[quadrupol] -14410.049421
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003932 eV
added-field ion interaction -30.463662 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22081E+00 rms(broyden)= 0.22081E+00
rms(prec ) = 0.23883E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4314
22.0057 2.3697 2.3697 1.6853 1.6853 1.4991 1.4991 1.4859 0.9885 0.9885
0.5616 0.5616 0.7258 0.7258 0.5916 0.5825 0.5825 0.1184 0.3743 0.3348
0.3348 0.3005 0.3005 0.2848 0.2494 0.2431 0.2051 0.1969 0.1742 0.1835
0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.18471398
Ewald energy TEWEN = 353435.89949512
-Hartree energ DENC = -403518.20073646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.81003844
PAW double counting = 61599.04776404 -59976.88285919
entropy T*S EENTRO = 0.00237341
eigenvalues EBANDS = -2337.13878908
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.32736643 eV
energy without entropy = -415.32973984 energy(sigma->0) = -415.32815757
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10449
total energy-change (2. order) :-0.1182641E+00 (-0.1016848E-02)
number of electron 674.0000010 magnetization 2.5229024
augmentation part 200.0756159 magnetization 2.1866735
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.366065 electrons x Angstroem
Tr[quadrupol] -14410.221854
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003920 eV
added-field ion interaction -29.327695 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17602E+00 rms(broyden)= 0.17602E+00
rms(prec ) = 0.19451E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4250
22.3343 2.5106 2.5106 1.6239 1.6239 1.5740 1.5740 1.3797 1.0934 1.0934
0.7336 0.7336 0.5616 0.5616 0.6296 0.6296 0.5838 0.4496 0.1184 0.3503
0.3503 0.3123 0.3039 0.3039 0.2552 0.2483 0.2436 0.2051 0.1969 0.1741
0.1660 0.1704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.32069217
Ewald energy TEWEN = 353435.89949512
-Hartree energ DENC = -403513.28611549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.57985733
PAW double counting = 61611.34503543 -59989.43664806
entropy T*S EENTRO = 0.00087761
eigenvalues EBANDS = -2342.81945799
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.44563057 eV
energy without entropy = -415.44650818 energy(sigma->0) = -415.44592311
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10642
total energy-change (2. order) :-0.2267445E+00 (-0.9127188E-03)
number of electron 674.0000010 magnetization 2.4573264
augmentation part 200.0964282 magnetization 2.1392009
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.339274 electrons x Angstroem
Tr[quadrupol] -14409.874674
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003367 eV
added-field ion interaction -26.169038 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12893E+00 rms(broyden)= 0.12893E+00
rms(prec ) = 0.14057E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4154
22.7181 2.5747 2.5747 1.6150 1.6150 1.6050 1.6050 1.4911 1.0847 1.0847
0.7217 0.7217 0.5616 0.5616 0.6778 0.6778 0.5841 0.4390 0.1184 0.3850
0.3850 0.3277 0.3277 0.2971 0.2971 0.2539 0.2483 0.2433 0.2051 0.1969
0.1742 0.1658 0.1694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.47990151
Ewald energy TEWEN = 353435.89949512
-Hartree energ DENC = -403497.86754399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.22672895
PAW double counting = 61630.26924507 -60008.62122463
entropy T*S EENTRO = 0.00002043
eigenvalues EBANDS = -2361.00963080
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.67237505 eV
energy without entropy = -415.67239548 energy(sigma->0) = -415.67238186
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10448
total energy-change (2. order) :-0.1977435E+00 (-0.4583862E-03)
number of electron 674.0000010 magnetization 2.2641697
augmentation part 200.1143699 magnetization 1.9527568
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.312097 electrons x Angstroem
Tr[quadrupol] -14409.367164
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002850 eV
added-field ion interaction -23.141641 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10615E+00 rms(broyden)= 0.10615E+00
rms(prec ) = 0.11215E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4138
23.0647 2.6312 2.6312 1.6215 1.6215 1.7876 1.5561 1.5561 1.0873 1.0873
0.7746 0.7746 0.5616 0.5616 0.6917 0.6917 0.6135 0.5083 0.5083 0.1184
0.3658 0.3460 0.3460 0.3051 0.3051 0.3038 0.2504 0.2440 0.2440 0.2051
0.1969 0.1742 0.1660 0.1690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.50781647
Ewald energy TEWEN = 353435.89949512
-Hartree energ DENC = -403480.66745796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.94630498
PAW double counting = 61633.78686320 -60012.19871883
entropy T*S EENTRO = -0.00006089
eigenvalues EBANDS = -2381.09499392
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.87011852 eV
energy without entropy = -415.87005763 energy(sigma->0) = -415.87009823
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10939
total energy-change (2. order) :-0.1492937E+00 (-0.4732338E-03)
number of electron 674.0000010 magnetization 2.0358678
augmentation part 200.1318194 magnetization 1.7563587
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.266962 electrons x Angstroem
Tr[quadrupol] -14408.726623
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002085 eV
added-field ion interaction -18.998424 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93032E-01 rms(broyden)= 0.93031E-01
rms(prec ) = 0.98555E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4185
23.2401 2.8589 2.8589 2.0426 1.6411 1.6411 1.5189 1.5189 1.0982 1.0982
0.8653 0.8653 0.5616 0.5616 0.7081 0.7081 0.6343 0.5703 0.5703 0.4209
0.1184 0.3494 0.3494 0.3177 0.3032 0.3032 0.2773 0.2492 0.2435 0.2435
0.2051 0.1969 0.1742 0.1659 0.1690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.65179791
Ewald energy TEWEN = 353435.89949512
-Hartree energ DENC = -403459.84684291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.71685462
PAW double counting = 61631.51659299 -60009.90130102
entropy T*S EENTRO = -0.00012417
eigenvalues EBANDS = -2406.00651803
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.01941219 eV
energy without entropy = -416.01928802 energy(sigma->0) = -416.01937080
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12041
total energy-change (2. order) :-0.1170581E+00 (-0.8390334E-03)
number of electron 674.0000010 magnetization 1.8547610
augmentation part 200.1516632 magnetization 1.5977223
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.182804 electrons x Angstroem
Tr[quadrupol] -14407.654346
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000978 eV
added-field ion interaction -12.463854 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82278E-01 rms(broyden)= 0.82276E-01
rms(prec ) = 0.89663E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4167
23.2963 3.1693 3.1693 2.1176 1.6586 1.6586 1.5566 1.5566 1.0706 1.0706
0.9250 0.9250 0.5616 0.5616 0.7185 0.7185 0.6336 0.6336 0.6052 0.4794
0.1184 0.3536 0.3536 0.3201 0.3122 0.3029 0.3029 0.2503 0.2436 0.2462
0.2051 0.1969 0.1996 0.1742 0.1659 0.1689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.18747537
Ewald energy TEWEN = 353435.89949512
-Hartree energ DENC = -403428.55444963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.49301558
PAW double counting = 61634.93406104 -60013.29184782
entropy T*S EENTRO = -0.00059694
eigenvalues EBANDS = -2443.75425635
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.13647032 eV
energy without entropy = -416.13587337 energy(sigma->0) = -416.13627134
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11941
total energy-change (2. order) :-0.5918683E-01 (-0.7137771E-03)
number of electron 674.0000010 magnetization 1.5061256
augmentation part 200.1667243 magnetization 1.2585116
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.105751 electrons x Angstroem
Tr[quadrupol] -14406.633326
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000327 eV
added-field ion interaction -6.263728 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63013E-01 rms(broyden)= 0.63010E-01
rms(prec ) = 0.68290E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4305
23.4163 3.6342 3.6342 2.1602 1.6698 1.6698 1.5818 1.5818 1.2802 0.9815
0.9815 0.8616 0.8005 0.8005 0.7156 0.7156 0.5616 0.5616 0.5383 0.5383
0.1184 0.3942 0.3565 0.3476 0.3203 0.3023 0.3023 0.2842 0.2499 0.2438
0.2438 0.2051 0.1969 0.1742 0.1660 0.1684 0.1702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.38825225
Ewald energy TEWEN = 353435.89949512
-Hartree energ DENC = -403400.24302488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.34682516
PAW double counting = 61644.07101979 -60022.44275971
entropy T*S EENTRO = -0.00064901
eigenvalues EBANDS = -2478.16544917
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.19565715 eV
energy without entropy = -416.19500814 energy(sigma->0) = -416.19544081
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12628
total energy-change (2. order) :-0.7971733E-01 (-0.1211933E-02)
number of electron 674.0000010 magnetization 0.9093251
augmentation part 200.1873647 magnetization 0.6843002
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.005225 electrons x Angstroem
Tr[quadrupol] -14404.959986
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.184749 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50976E-01 rms(broyden)= 0.50972E-01
rms(prec ) = 0.53274E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4474
23.7864 4.5329 3.0865 2.2374 2.2374 1.6709 1.6709 1.4312 1.4312 0.9361
0.9361 0.8738 0.8738 0.8560 0.7331 0.7331 0.5616 0.5616 0.6033 0.5235
0.5235 0.1184 0.3632 0.3632 0.3327 0.3285 0.3004 0.3004 0.2774 0.2498
0.2435 0.2435 0.2051 0.1969 0.1742 0.1690 0.1658 0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.83705590
Ewald energy TEWEN = 353435.89949512
-Hartree energ DENC = -403359.17862663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.16190974
PAW double counting = 61661.23251034 -60039.64948364
entropy T*S EENTRO = -0.00105229
eigenvalues EBANDS = -2525.52781632
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.27537448 eV
energy without entropy = -416.27432218 energy(sigma->0) = -416.27502371
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12005
total energy-change (2. order) :-0.7811199E-01 (-0.8456330E-03)
number of electron 674.0000010 magnetization 0.4430555
augmentation part 200.2037838 magnetization 0.3147527
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.055713 electrons x Angstroem
Tr[quadrupol] -14403.782888
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000091 eV
added-field ion interaction 1.471439 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40436E-01 rms(broyden)= 0.40434E-01
rms(prec ) = 0.43300E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4600
24.0092 5.4167 2.7080 2.6043 2.6043 1.6715 1.6715 1.4408 1.4408 0.8922
0.8922 0.9258 0.9258 0.8143 0.8143 0.5616 0.5616 0.6807 0.6807 0.5381
0.5381 0.1184 0.4020 0.3530 0.3530 0.3176 0.3176 0.3005 0.3005 0.2700
0.2499 0.2436 0.2436 0.2051 0.1969 0.1742 0.1692 0.1659 0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.12365568
Ewald energy TEWEN = 353435.89949512
-Hartree energ DENC = -403332.19470410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.02226756
PAW double counting = 61669.08172554 -60047.54114701
entropy T*S EENTRO = -0.00135266
eigenvalues EBANDS = -2553.69405992
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.35348646 eV
energy without entropy = -416.35213381 energy(sigma->0) = -416.35303558
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11518
total energy-change (2. order) :-0.4564739E-01 (-0.5966720E-03)
number of electron 674.0000010 magnetization 0.2813510
augmentation part 200.2116528 magnetization 0.2423200
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.074737 electrons x Angstroem
Tr[quadrupol] -14403.121357
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000163 eV
added-field ion interaction 5.318679 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29867E-01 rms(broyden)= 0.29866E-01
rms(prec ) = 0.33187E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4666
24.0851 5.9013 2.9270 2.5898 2.5898 1.6721 1.6721 1.4874 1.4874 1.1038
1.1038 0.8991 0.8991 0.8063 0.8063 0.5616 0.5616 0.6705 0.6705 0.5879
0.5455 0.5455 0.1184 0.3696 0.3696 0.3316 0.3316 0.3012 0.3012 0.2909
0.2626 0.2497 0.2434 0.2434 0.2051 0.1969 0.1742 0.1691 0.1659 0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.97082267
Ewald energy TEWEN = 353435.89949512
-Hartree energ DENC = -403315.57105300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.94588480
PAW double counting = 61673.79237628 -60052.28344603
entropy T*S EENTRO = -0.00121278
eigenvalues EBANDS = -2574.10263422
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.39913386 eV
energy without entropy = -416.39792108 energy(sigma->0) = -416.39872960
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11028
total energy-change (2. order) :-0.4612261E-01 (-0.2778644E-03)
number of electron 674.0000010 magnetization 0.0832517
augmentation part 200.2085581 magnetization 0.0815195
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.072094 electrons x Angstroem
Tr[quadrupol] -14402.958573
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000152 eV
added-field ion interaction 6.636297 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25504E-01 rms(broyden)= 0.25503E-01
rms(prec ) = 0.27216E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4860
24.3703 6.7698 2.8168 2.7429 2.7429 1.6706 1.6706 1.5283 1.5283 1.2767
1.2767 0.9251 0.9251 0.7921 0.7921 0.5616 0.5616 0.6887 0.6887 0.6522
0.5376 0.5376 0.4197 0.1184 0.3699 0.3451 0.3451 0.3131 0.3028 0.3028
0.2851 0.2541 0.2496 0.2435 0.2435 0.2051 0.1969 0.1742 0.1691 0.1659
0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.28845211
Ewald energy TEWEN = 353435.89949512
-Hartree energ DENC = -403311.37692331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.89603322
PAW double counting = 61677.47223569 -60055.99826574
entropy T*S EENTRO = -0.00129069
eigenvalues EBANDS = -2579.57562618
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.44525647 eV
energy without entropy = -416.44396578 energy(sigma->0) = -416.44482624
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11700
total energy-change (2. order) :-0.5511914E-01 (-0.4001896E-03)
number of electron 674.0000010 magnetization -0.0795816
augmentation part 200.2036202 magnetization -0.0432344
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.096343 electrons x Angstroem
Tr[quadrupol] -14402.579402
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000272 eV
added-field ion interaction 5.706482 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37209E-01 rms(broyden)= 0.37208E-01
rms(prec ) = 0.51117E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4985
24.7637 7.5191 2.9784 2.9784 2.5849 1.6695 1.6695 1.4916 1.4916 1.3442
1.3442 0.9211 0.9211 0.7701 0.7701 0.5616 0.5616 0.7626 0.6427 0.6427
0.6159 0.6159 0.5373 0.1184 0.3689 0.3689 0.3440 0.3206 0.3206 0.3000
0.3000 0.2757 0.2500 0.2465 0.2435 0.2435 0.2051 0.1969 0.1742 0.1691
0.1659 0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.35851776
Ewald energy TEWEN = 353435.89949512
-Hartree energ DENC = -403307.10953123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.83800688
PAW double counting = 61678.64201998 -60057.18812649
entropy T*S EENTRO = -0.00123257
eigenvalues EBANDS = -2582.89015837
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.50037561 eV
energy without entropy = -416.49914304 energy(sigma->0) = -416.49996475
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11246
total energy-change (2. order) :-0.2525839E-01 (-0.1902917E-03)
number of electron 674.0000010 magnetization -0.0723947
augmentation part 200.2042223 magnetization -0.0173443
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.080778 electrons x Angstroem
Tr[quadrupol] -14402.351638
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000191 eV
added-field ion interaction 6.712624 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25286E-01 rms(broyden)= 0.25284E-01
rms(prec ) = 0.30966E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5159
24.8984 8.6978 3.1583 3.1583 2.0602 2.0602 1.6696 1.6696 1.4447 1.4447
1.0900 0.9031 0.9031 0.9306 0.9306 0.5616 0.5616 0.6855 0.6855 0.6425
0.6425 0.5953 0.5953 0.4435 0.1184 0.3686 0.3686 0.3267 0.3267 0.3112
0.2977 0.2977 0.2741 0.2051 0.1969 0.2505 0.2441 0.2441 0.2428 0.1742
0.1691 0.1659 0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.36474028
Ewald energy TEWEN = 353435.89949512
-Hartree energ DENC = -403302.46653546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.80370652
PAW double counting = 61675.38583796 -60053.92578029
entropy T*S EENTRO = -0.00144180
eigenvalues EBANDS = -2588.53628965
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.52563400 eV
energy without entropy = -416.52419221 energy(sigma->0) = -416.52515340
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11517
total energy-change (2. order) :-0.5638878E-01 (-0.1735573E-03)
number of electron 674.0000010 magnetization -0.0698925
augmentation part 200.1988219 magnetization -0.0249321
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.080049 electrons x Angstroem
Tr[quadrupol] -14402.121547
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000187 eV
added-field ion interaction 7.368573 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24541E-01 rms(broyden)= 0.24541E-01
rms(prec ) = 0.32648E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5199
24.9150 9.2816 3.2141 3.2141 2.2051 2.2051 1.6697 1.6697 1.4376 1.4376
1.1547 1.0084 1.0084 0.8999 0.8999 0.7304 0.7304 0.5616 0.5616 0.6103
0.6103 0.5509 0.5509 0.4839 0.4839 0.1184 0.3777 0.3777 0.3295 0.3295
0.3116 0.2993 0.2993 0.2762 0.2051 0.1969 0.2503 0.2439 0.2439 0.2452
0.1742 0.1691 0.1659 0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.02069313
Ewald energy TEWEN = 353435.89949512
-Hartree energ DENC = -403298.66911158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.75401928
PAW double counting = 61671.65763154 -60050.14069671
entropy T*S EENTRO = -0.00145779
eigenvalues EBANDS = -2593.05322908
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.58202278 eV
energy without entropy = -416.58056499 energy(sigma->0) = -416.58153685
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10930
total energy-change (2. order) :-0.3925297E-01 (-0.6190102E-04)
number of electron 674.0000010 magnetization -0.2092258
augmentation part 200.1949383 magnetization -0.1707708
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.074465 electrons x Angstroem
Tr[quadrupol] -14402.103696
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000162 eV
added-field ion interaction 7.298921 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18215E-01 rms(broyden)= 0.18215E-01
rms(prec ) = 0.23210E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5563
25.0194 9.3648 2.6473 2.4485 2.4485 2.1996 1.5509 1.5509 1.3652 1.3652
0.8028 0.8028 0.8543 0.7713 0.7713 0.7571 0.6313 0.6313 0.5791 0.5043
0.0845 0.4472 0.3873 0.3633 0.3319 0.3228 0.3228 0.2048 0.1969 0.1720
0.1692 0.1670 0.1657 0.2984 0.2955 0.2738 0.2504 0.2470 0.2420 0.2434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.95106645
Ewald energy TEWEN = 353435.89949512
-Hartree energ DENC = -403299.19921825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.72296450
PAW double counting = 61669.63363443 -60048.09661876
entropy T*S EENTRO = -0.00148442
eigenvalues EBANDS = -2592.48174812
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.62127575 eV
energy without entropy = -416.61979133 energy(sigma->0) = -416.62078094
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12142
total energy-change (2. order) :-0.4682776E-01 (-0.1295820E-03)
number of electron 674.0000010 magnetization -0.1582820
augmentation part 200.1875518 magnetization -0.1008836
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.050367 electrons x Angstroem
Tr[quadrupol] -14402.248103
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000074 eV
added-field ion interaction 3.434127 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12880E-01 rms(broyden)= 0.12878E-01
rms(prec ) = 0.13412E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5575
24.8630 10.1529 2.7333 2.5015 2.5015 2.2331 1.5401 1.5401 1.3701 1.3701
1.0940 0.8067 0.8067 0.7864 0.7543 0.7543 0.6435 0.6435 0.5885 0.5885
0.0769 0.4574 0.4194 0.3855 0.3724 0.1723 0.1657 0.1670 0.1691 0.1969
0.2049 0.3274 0.3274 0.3039 0.3039 0.2810 0.2691 0.2505 0.2472 0.2424
0.2432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.08636024
Ewald energy TEWEN = 353435.89949512
-Hartree energ DENC = -403307.76999470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70589639
PAW double counting = 61662.94704491 -60041.38209442
entropy T*S EENTRO = -0.00135887
eigenvalues EBANDS = -2580.10408550
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.66810351 eV
energy without entropy = -416.66674464 energy(sigma->0) = -416.66765055
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10779
total energy-change (2. order) :-0.2438931E-01 (-0.2842291E-04)
number of electron 674.0000010 magnetization -0.0348185
augmentation part 200.1862088 magnetization 0.0086951
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.041538 electrons x Angstroem
Tr[quadrupol] -14402.260032
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000050 eV
added-field ion interaction 3.575753 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10108E-01 rms(broyden)= 0.10107E-01
rms(prec ) = 0.11161E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5644
24.6428 10.9719 2.9808 2.5732 2.3379 2.3379 1.5521 1.5521 1.5476 1.3703
1.3703 0.8219 0.8219 0.7629 0.7629 0.7862 0.6352 0.6352 0.6392 0.6392
0.0796 0.4583 0.4583 0.3870 0.3689 0.1722 0.1657 0.1670 0.1692 0.1969
0.2050 0.3553 0.3267 0.3267 0.3020 0.3020 0.2778 0.2598 0.2503 0.2472
0.2427 0.2427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.22800988
Ewald energy TEWEN = 353435.89949512
-Hartree energ DENC = -403308.64638511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68801113
PAW double counting = 61663.34159642 -60041.78279105
entropy T*S EENTRO = -0.00144043
eigenvalues EBANDS = -2579.36962209
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.69249282 eV
energy without entropy = -416.69105239 energy(sigma->0) = -416.69201267
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11114
total energy-change (2. order) :-0.1316674E-01 (-0.2622466E-04)
number of electron 674.0000010 magnetization 0.0061644
augmentation part 200.1849855 magnetization 0.0224985
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.033094 electrons x Angstroem
Tr[quadrupol] -14402.270593
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000032 eV
added-field ion interaction 3.046368 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76185E-02 rms(broyden)= 0.76181E-02
rms(prec ) = 0.10824E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5694
24.5664 11.5117 3.4011 2.6895 2.3265 2.3265 1.5474 1.5474 1.8622 1.3701
1.3701 0.8162 0.8162 0.7571 0.7571 0.7958 0.6401 0.6401 0.6603 0.6603
0.5294 0.0802 0.4651 0.4370 0.3870 0.3696 0.1723 0.1657 0.1692 0.1670
0.1969 0.2051 0.3293 0.3293 0.3103 0.3012 0.3012 0.2748 0.2501 0.2501
0.2472 0.2428 0.2428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.69864334
Ewald energy TEWEN = 353435.89949512
-Hartree energ DENC = -403309.98024749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68198623
PAW double counting = 61664.60430484 -60043.05590947
entropy T*S EENTRO = -0.00149758
eigenvalues EBANDS = -2577.50306785
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.70565956 eV
energy without entropy = -416.70416198 energy(sigma->0) = -416.70516037
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9264
total energy-change (2. order) :-0.4002969E-02 (-0.8856810E-05)
number of electron 674.0000010 magnetization -0.0052640
augmentation part 200.1847488 magnetization -0.0002148
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.026452 electrons x Angstroem
Tr[quadrupol] -14402.300267
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000020 eV
added-field ion interaction 2.355984 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65789E-02 rms(broyden)= 0.65787E-02
rms(prec ) = 0.96642E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5637
24.5684 11.7661 3.6563 2.7230 2.3752 2.3752 1.9171 1.5479 1.5479 1.3702
1.3702 0.8131 0.8131 0.8085 0.7621 0.7621 0.7330 0.7330 0.6300 0.6300
0.5391 0.5391 0.0793 0.4644 0.3873 0.3873 0.3655 0.1724 0.1657 0.1670
0.1692 0.3257 0.3257 0.1969 0.2052 0.3136 0.3010 0.2934 0.2747 0.2501
0.2427 0.2427 0.2473 0.2473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.00827107
Ewald energy TEWEN = 353435.89949512
-Hartree energ DENC = -403311.25689145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68073089
PAW double counting = 61664.42397082 -60042.87811017
entropy T*S EENTRO = -0.00152829
eigenvalues EBANDS = -2575.53623383
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.70966253 eV
energy without entropy = -416.70813424 energy(sigma->0) = -416.70915310
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8041
total energy-change (2. order) :-0.1487003E-02 (-0.4039877E-05)
number of electron 674.0000010 magnetization 0.0104935
augmentation part 200.1848885 magnetization 0.0153147
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.021469 electrons x Angstroem
Tr[quadrupol] -14402.339867
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000013 eV
added-field ion interaction 1.784042 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46666E-02 rms(broyden)= 0.46664E-02
rms(prec ) = 0.67464E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3635
16.9432 9.8214 3.6534 2.5622 1.9595 1.2246 1.2246 1.6280 1.6280 1.4183
1.1479 0.8365 0.8365 0.7405 0.7405 0.6830 0.6830 0.6674 0.5642 0.0753
0.4993 0.3896 0.3682 0.1693 0.1661 0.1670 0.1762 0.1945 0.3490 0.3223
0.3145 0.3025 0.3025 0.2894 0.2745 0.2336 0.2427 0.2452 0.2485 0.2470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.43633617
Ewald energy TEWEN = 353435.89949512
-Hartree energ DENC = -403312.32087068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68031852
PAW double counting = 61663.64179000 -60042.09326818
entropy T*S EENTRO = -0.00152767
eigenvalues EBANDS = -2573.90405613
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.71114953 eV
energy without entropy = -416.70962187 energy(sigma->0) = -416.71064031
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6854
total energy-change (2. order) : 0.7701376E-03 (-0.2015586E-05)
number of electron 674.0000010 magnetization -0.0055713
augmentation part 200.1853062 magnetization -0.0043380
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.018446 electrons x Angstroem
Tr[quadrupol] -14402.382901
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000010 eV
added-field ion interaction 1.367767 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31482E-02 rms(broyden)= 0.31480E-02
rms(prec ) = 0.44454E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3795
17.3087 10.0353 3.9668 2.5387 2.0694 1.7157 1.6576 1.6576 1.1979 1.1979
1.2711 0.7926 0.7926 0.8200 0.8200 0.7033 0.6650 0.6650 0.6373 0.5861
0.0741 0.4181 0.3762 0.3762 0.1762 0.1693 0.1671 0.1662 0.1945 0.3399
0.3143 0.3143 0.3022 0.3022 0.2307 0.2745 0.2821 0.2427 0.2454 0.2477
0.2465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.02006461
Ewald energy TEWEN = 353435.89949512
-Hartree energ DENC = -403313.36958633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68408368
PAW double counting = 61663.69748185 -60042.14763652
entropy T*S EENTRO = -0.00150391
eigenvalues EBANDS = -2572.44341120
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.71037939 eV
energy without entropy = -416.70887548 energy(sigma->0) = -416.70987809
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7441
total energy-change (2. order) :-0.9833975E-03 (-0.2708309E-05)
number of electron 674.0000010 magnetization -0.0237478
augmentation part 200.1854740 magnetization -0.0205862
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.014717 electrons x Angstroem
Tr[quadrupol] -14402.420526
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000006 eV
added-field ion interaction 1.003441 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15822E-02 rms(broyden)= 0.15818E-02
rms(prec ) = 0.20476E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3842
17.5416 10.0929 4.2878 2.5332 2.0427 2.0427 1.2245 1.2245 1.6974 1.4764
1.2389 0.9326 0.8803 0.8803 0.7476 0.7476 0.6846 0.6846 0.6713 0.5852
0.5350 0.0741 0.3923 0.3720 0.3720 0.1693 0.1671 0.1662 0.1761 0.1944
0.2293 0.3191 0.3234 0.3052 0.3015 0.2837 0.2837 0.2745 0.2425 0.2453
0.2477 0.2465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.65574187
Ewald energy TEWEN = 353435.89949512
-Hartree energ DENC = -403314.28033648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68443236
PAW double counting = 61663.33482353 -60041.78232799
entropy T*S EENTRO = -0.00150182
eigenvalues EBANDS = -2571.17232269
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.71136279 eV
energy without entropy = -416.70986097 energy(sigma->0) = -416.71086219
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7064
total energy-change (2. order) :-0.6323035E-03 (-0.1639448E-05)
number of electron 674.0000010 magnetization -0.0232462
augmentation part 200.1856421 magnetization -0.0170778
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.012339 electrons x Angstroem
Tr[quadrupol] -14402.445366
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction 0.804487 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14096E-02 rms(broyden)= 0.14092E-02
rms(prec ) = 0.15521E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3979
17.9174 10.3241 4.4573 2.5486 2.1791 2.1791 1.2462 1.2462 1.6857 1.4239
1.4239 1.3003 0.7411 0.7411 0.8275 0.8275 0.6796 0.6796 0.7069 0.6371
0.5822 0.0821 0.4156 0.3910 0.3706 0.3610 0.1753 0.1694 0.1662 0.1671
0.1938 0.3215 0.3156 0.2256 0.2992 0.2992 0.2734 0.2734 0.2751 0.2422
0.2451 0.2472 0.2464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.45678937
Ewald energy TEWEN = 353435.89949512
-Hartree energ DENC = -403314.85225183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68434926
PAW double counting = 61663.15885308 -60041.60616062
entropy T*S EENTRO = -0.00151022
eigenvalues EBANDS = -2570.40219257
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.71199510 eV
energy without entropy = -416.71048488 energy(sigma->0) = -416.71149169
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6418
total energy-change (2. order) :-0.2752744E-03 (-0.6592984E-06)
number of electron 674.0000010 magnetization -0.0082640
augmentation part 200.1855298 magnetization -0.0021914
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.010623 electrons x Angstroem
Tr[quadrupol] -14402.465017
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction 0.660920 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12927E-02 rms(broyden)= 0.12922E-02
rms(prec ) = 0.13523E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4060
17.8866 10.7733 4.6164 2.5597 2.3694 2.3694 1.5892 1.5892 1.6174 1.2000
1.2000 1.2892 0.8199 0.8199 0.7665 0.7665 0.8264 0.7039 0.7039 0.6452
0.5822 0.5113 0.0901 0.3944 0.3672 0.3672 0.1753 0.1695 0.1662 0.1671
0.1938 0.2222 0.3215 0.3215 0.2998 0.2975 0.2975 0.2756 0.2756 0.2750
0.2427 0.2449 0.2476 0.2464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.31322427
Ewald energy TEWEN = 353435.89949512
-Hartree energ DENC = -403315.35679977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68502591
PAW double counting = 61663.27203985 -60041.72055653
entropy T*S EENTRO = -0.00150819
eigenvalues EBANDS = -2569.75382434
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.71227037 eV
energy without entropy = -416.71076218 energy(sigma->0) = -416.71176764
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6346
total energy-change (2. order) :-0.2545564E-03 (-0.6226756E-06)
number of electron 674.0000010 magnetization -0.0008760
augmentation part 200.1853625 magnetization 0.0018652
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.009249 electrons x Angstroem
Tr[quadrupol] -14402.480466
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction 0.575447 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59895E-03 rms(broyden)= 0.59809E-03
rms(prec ) = 0.69171E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3338
12.8995 10.5940 4.4455 2.5109 2.3308 2.3308 1.3790 1.3790 1.3173 1.2787
1.2787 0.8164 0.8164 0.8076 0.8076 0.7920 0.7724 0.5835 0.5835 0.0830
0.4634 0.4063 0.3879 0.3619 0.1762 0.1691 0.1661 0.1671 0.3220 0.2278
0.3045 0.2989 0.2854 0.2662 0.2662 0.2736 0.2702 0.2404 0.2460 0.2475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.22775204
Ewald energy TEWEN = 353435.89949512
-Hartree energ DENC = -403315.78268235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68590546
PAW double counting = 61663.37645660 -60041.82474526
entropy T*S EENTRO = -0.00151141
eigenvalues EBANDS = -2569.24382845
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.71252493 eV
energy without entropy = -416.71101352 energy(sigma->0) = -416.71202112
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4599
total energy-change (2. order) :-0.1812406E-03 (-0.2956246E-06)
number of electron 674.0000010 magnetization -0.0019603
augmentation part 200.1853645 magnetization -0.0010557
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.008709 electrons x Angstroem
Tr[quadrupol] -14402.487246
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction 0.541810 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33142E-03 rms(broyden)= 0.32988E-03
rms(prec ) = 0.37594E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3267
12.9194 10.9280 4.4462 2.5109 2.3851 2.3851 1.3780 1.3780 1.3647 1.3647
1.2899 0.8059 0.8059 0.8181 0.8181 0.7906 0.7906 0.5870 0.5870 0.4833
0.0831 0.4080 0.3955 0.3899 0.3600 0.1761 0.1691 0.1661 0.1671 0.3211
0.2266 0.3043 0.2979 0.2855 0.2650 0.2650 0.2726 0.2703 0.2399 0.2460
0.2477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.19411469
Ewald energy TEWEN = 353435.89949512
-Hartree energ DENC = -403315.96869232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68612931
PAW double counting = 61663.30297553 -60041.75061450
entropy T*S EENTRO = -0.00151148
eigenvalues EBANDS = -2569.02523581
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.71270617 eV
energy without entropy = -416.71119468 energy(sigma->0) = -416.71220234
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3286
total energy-change (2. order) :-0.1024697E-03 (-0.8913081E-07)
number of electron 674.0000010 magnetization 0.0004472
augmentation part 200.1853719 magnetization 0.0015015
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.008459 electrons x Angstroem
Tr[quadrupol] -14402.490702
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction 0.526289 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26472E-03 rms(broyden)= 0.26281E-03
rms(prec ) = 0.31555E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3268
13.0525 11.0624 4.4781 2.6305 2.3941 2.3941 1.3374 1.3374 1.5595 1.5595
1.1982 0.8318 0.8318 0.8382 0.8382 0.8027 0.8027 0.6889 0.5862 0.5862
0.0815 0.4727 0.4140 0.3872 0.3605 0.1755 0.1660 0.1691 0.1671 0.3249
0.3051 0.3021 0.2269 0.2323 0.2896 0.2817 0.2720 0.2720 0.2605 0.2605
0.2457 0.2471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.17859411
Ewald energy TEWEN = 353435.89949512
-Hartree energ DENC = -403316.04554065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68607138
PAW double counting = 61663.28733345 -60041.73514046
entropy T*S EENTRO = -0.00151114
eigenvalues EBANDS = -2568.93274376
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.71280864 eV
energy without entropy = -416.71129750 energy(sigma->0) = -416.71230492
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3550
total energy-change (2. order) :-0.9731413E-04 (-0.8396242E-07)
number of electron 674.0000010 magnetization -0.0003341
augmentation part 200.1853711 magnetization 0.0000201
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.007975 electrons x Angstroem
Tr[quadrupol] -14402.497239
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction 0.496164 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19831E-03 rms(broyden)= 0.19576E-03
rms(prec ) = 0.22950E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3290
13.1133 11.0930 4.5292 2.7772 2.4103 2.4103 1.7999 1.7999 1.3325 1.3325
1.0936 1.0936 0.8498 0.8498 0.8467 0.7696 0.7696 0.7235 0.5902 0.5902
0.4869 0.4869 0.0811 0.4104 0.3859 0.3604 0.1755 0.1661 0.1690 0.1672
0.2129 0.3235 0.2246 0.3046 0.3015 0.2440 0.2469 0.2561 0.2561 0.2874
0.2738 0.2738 0.2796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.14846964
Ewald energy TEWEN = 353435.89949512
-Hartree energ DENC = -403316.20097388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68616809
PAW double counting = 61663.25070023 -60041.69859102
entropy T*S EENTRO = -0.00151216
eigenvalues EBANDS = -2568.74729528
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.71290595 eV
energy without entropy = -416.71139379 energy(sigma->0) = -416.71240190
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4242
total energy-change (2. order) :-0.1081580E-03 (-0.1158719E-06)
number of electron 674.0000010 magnetization -0.0018753
augmentation part 200.1854237 magnetization -0.0015901
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.008550 electrons x Angstroem
Tr[quadrupol] -14402.488869
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction 0.225821 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82290E-03 rms(broyden)= 0.82226E-03
rms(prec ) = 0.12024E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3241
13.1240 11.0528 4.5459 3.1512 2.3805 2.3805 2.0769 1.7239 1.3143 1.3143
1.1086 1.1086 0.8473 0.8473 0.9708 0.7850 0.7850 0.7233 0.6266 0.5936
0.5462 0.0590 0.4593 0.4593 0.3853 0.3728 0.3608 0.1744 0.1659 0.1690
0.1671 0.2119 0.3235 0.2255 0.3045 0.3005 0.2442 0.2466 0.2526 0.2802
0.2802 0.2678 0.2723 0.2723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.87812647
Ewald energy TEWEN = 353435.89949512
-Hartree energ DENC = -403316.34095099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68613375
PAW double counting = 61663.20886383 -60041.65695662
entropy T*S EENTRO = -0.00150993
eigenvalues EBANDS = -2568.33684905
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.71301411 eV
energy without entropy = -416.71150418 energy(sigma->0) = -416.71251080
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2673
total energy-change (2. order) :-0.4028408E-04 (-0.1939131E-07)
number of electron 674.0000010 magnetization -0.0016939
augmentation part 200.1854356 magnetization -0.0011461
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.008401 electrons x Angstroem
Tr[quadrupol] -14402.484147
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction 0.096547 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31050E-03 rms(broyden)= 0.30887E-03
rms(prec ) = 0.41848E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2387
11.3352 7.3836 4.2960 3.5960 2.4700 1.9919 1.6371 1.6371 1.5793 0.9672
0.9672 1.0101 0.6510 0.6510 0.7679 0.7434 0.7434 0.6318 0.5575 0.5575
0.0626 0.4475 0.4475 0.3794 0.3618 0.1695 0.1665 0.1673 0.1981 0.2154
0.3202 0.3099 0.2991 0.2831 0.2738 0.2738 0.2608 0.2449 0.2462 0.2462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.74885187
Ewald energy TEWEN = 353435.89949512
-Hartree energ DENC = -403316.35985491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68602881
PAW double counting = 61663.19696800 -60041.64521629
entropy T*S EENTRO = -0.00151065
eigenvalues EBANDS = -2568.18844966
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.71305439 eV
energy without entropy = -416.71154374 energy(sigma->0) = -416.71255084
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.3244834E-04 (-0.4008195E-07)
number of electron 674.0000010 magnetization -0.0014640
augmentation part 200.1854209 magnetization -0.0009813
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.007823 electrons x Angstroem
Tr[quadrupol] -14402.484360
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction 0.043225 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47426E-03 rms(broyden)= 0.47316E-03
rms(prec ) = 0.67568E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2394
11.3846 7.4110 4.4167 3.7952 2.4893 2.0626 1.6797 1.6797 1.5505 0.9339
0.9339 1.0761 0.9792 0.6571 0.6571 0.7465 0.7465 0.6508 0.5827 0.5827
0.0447 0.4780 0.4780 0.3854 0.3679 0.3603 0.1694 0.1664 0.1673 0.1979
0.2144 0.3191 0.3119 0.2991 0.2749 0.2749 0.2803 0.2724 0.2465 0.2450
0.2450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.69553050
Ewald energy TEWEN = 353435.89949512
-Hartree energ DENC = -403316.40066748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68604952
PAW double counting = 61663.20557157 -60041.65389779
entropy T*S EENTRO = -0.00151225
eigenvalues EBANDS = -2568.09428935
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.71308684 eV
energy without entropy = -416.71157459 energy(sigma->0) = -416.71258276
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2908
total energy-change (2. order) :-0.2101604E-04 (-0.2669547E-07)
number of electron 674.0000010 magnetization -0.0009688
augmentation part 200.1854062 magnetization -0.0005430
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 0.007474 electrons x Angstroem
Tr[quadrupol] -14402.486812
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction 0.018999 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45182E-03 rms(broyden)= 0.45070E-03
rms(prec ) = 0.65486E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2407
11.3818 7.4390 4.6868 3.8311 2.4918 2.1340 1.6609 1.6609 1.5771 1.4031
0.9663 0.9663 0.9865 0.6591 0.6591 0.7562 0.7562 0.6625 0.0414 0.6087
0.5665 0.5665 0.4677 0.4677 0.3857 0.3628 0.1693 0.1664 0.1674 0.1991
0.1991 0.3271 0.3115 0.3018 0.3018 0.2766 0.2705 0.2705 0.2661 0.2465
0.2447 0.2450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.67130465
Ewald energy TEWEN = 353435.89949512
-Hartree energ DENC = -403316.45655309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68612082
PAW double counting = 61663.21393061 -60041.66230257
entropy T*S EENTRO = -0.00151201
eigenvalues EBANDS = -2568.01422471
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.71310786 eV
energy without entropy = -416.71159585 energy(sigma->0) = -416.71260386
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2471
total energy-change (2. order) :-0.8207804E-05 (-0.9643141E-08)
number of electron 674.0000010 magnetization -0.0009688
augmentation part 200.1854062 magnetization -0.0005430
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 0.007258 electrons x Angstroem
Tr[quadrupol] -14402.489309
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction 0.018450 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.67075547
Ewald energy TEWEN = 353435.89949512
-Hartree energ DENC = -403316.49735669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68620351
PAW double counting = 61663.21917580 -60041.66752510
entropy T*S EENTRO = -0.00151159
eigenvalues EBANDS = -2567.97298590
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.71311607 eV
energy without entropy = -416.71160448 energy(sigma->0) = -416.71261220
--------------------------------------------------------------------------------------------------------
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 -73.9172 2 -73.9092 3 -73.9098 4 -73.9190 5 -73.9178
6 -73.9198 7 -73.9141 8 -73.9234 9 -73.9268 10 -73.9074
11 -73.9187 12 -73.9063 13 -73.9227 14 -73.9157 15 -73.9212
16 -73.9114 17 -74.4306 18 -74.4441 19 -74.4288 20 -74.4315
21 -74.4287 22 -74.4430 23 -74.4282 24 -74.4487 25 -74.4344
26 -74.4313 27 -74.4345 28 -74.4304 29 -74.4422 30 -74.4375
31 -74.4387 32 -74.4424 33 -74.4598 34 -74.4317 35 -74.4572
36 -74.4373 37 -74.4293 38 -74.4207 39 -74.4330 40 -74.4325
41 -74.4370 42 -74.4336 43 -74.4380 44 -74.4321 45 -74.4203
46 -74.4337 47 -74.4578 48 -74.4234 49 -73.9312 50 -73.9016
51 -73.9479 52 -73.9149 53 -73.9786 54 -73.8885 55 -73.9270
56 -73.9181 57 -73.9169 58 -73.9154 59 -73.9161 60 -73.9183
61 -73.9298 62 -73.9713 63 -73.9038 64 -73.9238 65 -39.6570
66 -39.8713 67 -39.6581 68 -40.1196 69 -77.1860 70 -76.3922
71 -75.9637 72 -75.9606 73 -94.6163
E-fermi : -0.2656 XC(G=0): -5.1401 alpha+bet : -5.3838
Fermi energy: -0.2656409830
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.2044 1.00000
2 -21.0912 1.00000
3 -20.8614 1.00000
4 -20.3147 1.00000
5 -10.6606 1.00000
6 -9.8731 1.00000
7 -9.6693 1.00000
8 -8.6723 1.00000
9 -8.5036 1.00000
10 -8.0343 1.00000
11 -8.0314 1.00000
12 -8.0292 1.00000
13 -8.0275 1.00000
14 -8.0243 1.00000
15 -8.0198 1.00000
16 -7.4012 1.00000
17 -7.3447 1.00000
18 -7.1043 1.00000
19 -7.0996 1.00000
20 -7.0958 1.00000
21 -6.9917 1.00000
22 -6.9591 1.00000
23 -6.9556 1.00000
24 -6.9542 1.00000
25 -6.9510 1.00000
26 -6.9418 1.00000
27 -6.9351 1.00000
28 -6.9326 1.00000
29 -6.9306 1.00000
30 -6.8452 1.00000
31 -6.4977 1.00000
32 -6.4940 1.00000
33 -6.4930 1.00000
34 -6.3492 1.00000
35 -6.3045 1.00000
36 -6.2121 1.00000
37 -6.1965 1.00000
38 -6.1955 1.00000
39 -6.1931 1.00000
40 -6.1870 1.00000
41 -6.1863 1.00000
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48 -6.1738 1.00000
49 -6.1708 1.00000
50 -6.1694 1.00000
51 -6.0891 1.00000
52 -6.0848 1.00000
53 -6.0823 1.00000
54 -6.0330 1.00000
55 -6.0268 1.00000
56 -6.0253 1.00000
57 -6.0227 1.00000
58 -6.0210 1.00000
59 -6.0175 1.00000
60 -5.8657 1.00000
61 -5.8371 1.00000
62 -5.8282 1.00000
63 -5.8260 1.00000
64 -5.8246 1.00000
65 -5.8177 1.00000
66 -5.7112 1.00000
67 -5.7092 1.00000
68 -5.7025 1.00000
69 -5.7007 1.00000
70 -5.6986 1.00000
71 -5.6965 1.00000
72 -5.5187 1.00000
73 -5.3910 1.00000
74 -5.3571 1.00000
75 -5.3545 1.00000
76 -5.3524 1.00000
77 -5.3506 1.00000
78 -5.3436 1.00000
79 -5.3032 1.00000
80 -5.2598 1.00000
81 -5.2542 1.00000
82 -5.2182 1.00000
83 -5.2039 1.00000
84 -5.1935 1.00000
85 -5.1878 1.00000
86 -5.1862 1.00000
87 -5.1831 1.00000
88 -5.1694 1.00000
89 -5.1547 1.00000
90 -5.1509 1.00000
91 -5.1479 1.00000
92 -5.1469 1.00000
93 -5.1456 1.00000
94 -5.1185 1.00000
95 -4.7586 1.00000
96 -4.7524 1.00000
97 -4.7425 1.00000
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99 -4.7344 1.00000
100 -4.7296 1.00000
101 -4.6954 1.00000
102 -4.6902 1.00000
103 -4.6861 1.00000
104 -4.6827 1.00000
105 -4.6807 1.00000
106 -4.6786 1.00000
107 -4.6775 1.00000
108 -4.6757 1.00000
109 -4.6743 1.00000
110 -4.6733 1.00000
111 -4.6666 1.00000
112 -4.6457 1.00000
113 -4.5585 1.00000
114 -4.5497 1.00000
115 -4.5458 1.00000
116 -4.5451 1.00000
117 -4.5424 1.00000
118 -4.5410 1.00000
119 -4.3083 1.00000
120 -4.2795 1.00000
121 -4.2617 1.00000
122 -4.2582 1.00000
123 -4.2544 1.00000
124 -4.2453 1.00000
125 -4.2417 1.00000
126 -4.2395 1.00000
127 -4.2349 1.00000
128 -4.1705 1.00000
129 -4.1685 1.00000
130 -4.1626 1.00000
131 -4.1267 1.00000
132 -4.1116 1.00000
133 -4.1054 1.00000
134 -4.1007 1.00000
135 -4.0976 1.00000
136 -4.0873 1.00000
137 -4.0864 1.00000
138 -4.0447 1.00000
139 -3.9551 1.00000
140 -3.9508 1.00000
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160 -3.4689 1.00000
161 -3.4662 1.00000
162 -3.4626 1.00000
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165 -3.4540 1.00000
166 -3.3741 1.00000
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175 -3.2893 1.00000
176 -3.2850 1.00000
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186 -3.2524 1.00000
187 -3.2487 1.00000
188 -3.2461 1.00000
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196 -3.1248 1.00000
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198 -3.1170 1.00000
199 -3.1074 1.00000
200 -3.0763 1.00000
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203 -3.0540 1.00000
204 -3.0497 1.00000
205 -3.0446 1.00000
206 -2.9985 1.00000
207 -2.9943 1.00000
208 -2.9769 1.00000
209 -2.9622 1.00000
210 -2.9517 1.00000
211 -2.9474 1.00000
212 -2.9386 1.00000
213 -2.9319 1.00000
214 -2.9235 1.00000
215 -2.8737 1.00000
216 -2.7337 1.00000
217 -2.6699 1.00000
218 -2.5671 1.00000
219 -2.5634 1.00000
220 -2.5566 1.00000
221 -2.5543 1.00000
222 -2.5507 1.00000
223 -2.5490 1.00000
224 -2.4987 1.00000
225 -2.4952 1.00000
226 -2.4904 1.00000
227 -2.4892 1.00000
228 -2.4873 1.00000
229 -2.4805 1.00000
230 -2.4401 1.00000
231 -2.4332 1.00000
232 -2.4277 1.00000
233 -2.3795 1.00000
234 -2.3663 1.00000
235 -2.3527 1.00000
236 -2.2932 1.00000
237 -2.2888 1.00000
238 -2.2862 1.00000
239 -2.2818 1.00000
240 -2.2802 1.00000
241 -2.2752 1.00000
242 -2.2636 1.00000
243 -2.2041 1.00000
244 -2.1963 1.00000
245 -2.1927 1.00000
246 -2.1845 1.00000
247 -2.1170 1.00000
248 -2.0616 1.00000
249 -1.9195 1.00000
250 -1.9089 1.00000
251 -1.8979 1.00000
252 -1.8948 1.00000
253 -1.8939 1.00000
254 -1.8883 1.00000
255 -1.8551 1.00000
256 -1.8371 1.00000
257 -1.8211 1.00000
258 -1.8170 1.00000
259 -1.8117 1.00000
260 -1.8085 1.00000
261 -1.8072 1.00000
262 -1.8036 1.00000
263 -1.7821 1.00000
264 -1.7795 1.00000
265 -1.7766 1.00000
266 -1.7732 1.00000
267 -1.7698 1.00000
268 -1.7657 1.00000
269 -1.6137 1.00000
270 -1.6059 1.00000
271 -1.6008 1.00000
272 -1.5935 1.00000
273 -1.5918 1.00000
274 -1.5905 1.00000
275 -1.5582 1.00000
276 -1.5359 1.00000
277 -1.5321 1.00000
278 -1.5269 1.00000
279 -1.5162 1.00000
280 -1.4924 1.00000
281 -1.4888 1.00000
282 -1.4792 1.00000
283 -1.4773 1.00000
284 -1.4714 1.00000
285 -1.4584 1.00000
286 -1.4460 1.00000
287 -1.4372 1.00000
288 -1.3507 1.00000
289 -1.3314 1.00000
290 -1.3253 1.00000
291 -1.3225 1.00000
292 -1.3162 1.00000
293 -1.3094 1.00000
294 -1.3056 1.00000
295 -1.2118 1.00000
296 -1.2094 1.00000
297 -1.2053 1.00000
298 -1.0343 1.00000
299 -1.0224 1.00000
300 -1.0004 1.00000
301 -0.8074 1.00000
302 -0.8035 1.00000
303 -0.7994 1.00000
304 -0.7987 1.00000
305 -0.7951 1.00000
306 -0.7944 1.00000
307 -0.7358 1.00000
308 -0.7314 1.00000
309 -0.6554 1.00000
310 -0.6122 1.00000
311 -0.6014 1.00000
312 -0.5980 1.00000
313 -0.5948 1.00000
314 -0.5787 1.00000
315 -0.5483 1.00000
316 -0.4861 1.00000
317 -0.4726 1.00000
318 -0.4544 1.00000
319 -0.3978 1.00060
320 -0.3963 1.00069
321 -0.3945 1.00081
322 -0.2914 0.87823
323 -0.2791 0.71865
324 -0.2360 0.08311
325 -0.2342 0.06736
326 -0.2303 0.03775
327 -0.2294 0.03176
328 -0.2247 0.00514
329 -0.2210 -0.01009
330 -0.2201 -0.01325
331 -0.2180 -0.01940
332 -0.2171 -0.02187
333 -0.2090 -0.03396
334 -0.2087 -0.03421
335 -0.2013 -0.03490
336 -0.1668 -0.00863
337 -0.1660 -0.00820
338 -0.1630 -0.00671
339 -0.0247 -0.00000
340 -0.0045 -0.00000
341 0.0040 -0.00000
342 0.0114 -0.00000
343 0.0129 -0.00000
344 0.0155 -0.00000
345 0.0173 -0.00000
346 0.0285 -0.00000
347 0.0325 -0.00000
348 0.0364 -0.00000
349 0.0388 -0.00000
350 0.0413 -0.00000
351 0.0444 -0.00000
352 0.0475 -0.00000
353 0.1188 -0.00000
354 0.3182 -0.00000
355 0.3209 -0.00000
356 0.3224 -0.00000
357 0.3469 -0.00000
358 0.3474 -0.00000
359 0.3492 -0.00000
360 0.4124 -0.00000
361 0.6777 -0.00000
362 0.6908 -0.00000
363 0.7112 -0.00000
364 1.6737 0.00000
365 1.8002 0.00000
366 1.8019 0.00000
367 1.8023 0.00000
368 1.8036 0.00000
369 1.8048 0.00000
370 1.8105 0.00000
371 2.0644 0.00000
372 2.0990 0.00000
373 2.1157 0.00000
374 2.1206 0.00000
375 2.1274 0.00000
376 2.1365 0.00000
377 2.1592 0.00000
378 2.1679 0.00000
379 2.2549 0.00000
380 2.3283 0.00000
381 2.3385 0.00000
382 2.3420 0.00000
383 2.3423 0.00000
384 2.3630 0.00000
385 2.3931 0.00000
386 2.4680 0.00000
387 2.4765 0.00000
388 2.4834 0.00000
389 2.8126 0.00000
390 2.8166 0.00000
391 2.8279 0.00000
392 3.4037 0.00000
393 3.4454 0.00000
394 3.4484 0.00000
395 3.4683 0.00000
396 3.4875 0.00000
397 3.5206 0.00000
398 4.3270 0.00000
399 4.3704 0.00000
400 4.4116 0.00000
401 4.4368 0.00000
402 4.4702 0.00000
403 4.5392 0.00000
404 4.8163 0.00000
405 5.1560 0.00000
406 5.2030 0.00000
407 5.2834 0.00000
408 5.3118 0.00000
409 5.3291 0.00000
410 5.3521 0.00000
411 5.3691 0.00000
412 5.4834 0.00000
413 5.5188 0.00000
414 5.6189 0.00000
415 5.7372 0.00000
416 5.7630 0.00000
417 5.7792 0.00000
418 5.8413 0.00000
419 5.8766 0.00000
420 5.9005 0.00000
421 5.9560 0.00000
422 6.1380 0.00000
423 6.2628 0.00000
424 6.2894 0.00000
425 6.3525 0.00000
426 6.3677 0.00000
427 6.3938 0.00000
428 6.4187 0.00000
429 6.5509 0.00000
430 6.5688 0.00000
431 6.7152 0.00000
432 6.7807 0.00000
433 6.8080 0.00000
434 6.8451 0.00000
435 6.9048 0.00000
436 7.0036 0.00000
437 7.0598 0.00000
438 7.0770 0.00000
439 7.1097 0.00000
440 7.1257 0.00000
441 7.1510 0.00000
442 7.1954 0.00000
443 7.2624 0.00000
444 7.2779 0.00000
445 7.3113 0.00000
446 7.3480 0.00000
447 7.3809 0.00000
448 7.4776 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -23.2043 1.00000
2 -21.0910 1.00000
3 -20.8614 1.00000
4 -20.3146 1.00000
5 -10.6604 1.00000
6 -9.6897 1.00000
7 -9.6095 1.00000
8 -8.9443 1.00000
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10 -8.3344 1.00000
11 -8.3326 1.00000
12 -8.2641 1.00000
13 -7.6281 1.00000
14 -7.4456 1.00000
15 -7.4427 1.00000
16 -7.3157 1.00000
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26 -6.7711 1.00000
27 -6.7696 1.00000
28 -6.7331 1.00000
29 -6.7048 1.00000
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31 -6.6040 1.00000
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35 -6.4873 1.00000
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38 -6.3744 1.00000
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49 -6.1224 1.00000
50 -6.0589 1.00000
51 -6.0567 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) -37.72352
E6 (eV) : -19.9466
E8 (eV) : -17.7769
% E8 : 47.12
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65231 1353.65231 1353.65231
Ewald 388949.30033388370.95838************ -407.38079 -178.03351 8.15219
Hartree399169.40442398693.45626************ -272.88186 -171.77920 40.78408
E(xc) -2990.93330 -2991.16669 -3009.83687 -0.51957 -0.16256 -0.14623
Local ************************806255.84071 657.81759 347.41739 -55.33390
n-local 308.11061 307.07235 241.99258 0.35313 2.79484 0.01570
augment 3336.15337 3336.58057 3450.89491 0.63326 -0.75471 -0.18191
Kinetic 9861.43216 9855.41877 10168.53788 22.18751 -0.33127 6.58495
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.69538 -39.62905 -26.73037 0.02232 0.02078 -0.01909
-------------------------------------------------------------------------------------
Total -67.49665 -67.50800 3.69646 0.23158 -0.82824 -0.14421
in kB -34.96711 -34.97300 1.91498 0.11997 -0.42908 -0.07471
external pressure = -22.68 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086898970 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000
5.543449140 9.601536360 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412060 0.000000000 0.000000000 0.034420550
length of vectors
11.086898970 11.086898973 29.052412060 0.104149999 0.104149999 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.422E+01 -.197E+02 -.775E+03 -.423E+01 0.196E+02 0.775E+03 0.403E-02 0.910E-01 0.227E+00 0.408E-04 -.761E-04 -.226E-01
-.387E+01 0.669E+01 -.785E+03 0.388E+01 -.669E+01 0.785E+03 -.146E-01 -.258E-02 0.377E+00 -.129E-03 -.980E-04 -.227E-01
0.130E+02 0.570E+02 -.242E+04 -.131E+02 -.576E+02 0.242E+04 0.866E-01 0.623E+00 0.168E+01 0.304E-03 0.325E-03 -.678E-02
0.270E+02 0.601E+02 -.261E+04 -.270E+02 -.603E+02 0.260E+04 -.169E-01 0.173E+00 0.999E+00 0.909E-04 -.317E-03 -.627E-02
0.694E+02 0.542E+02 -.251E+04 -.699E+02 -.551E+02 0.250E+04 0.464E+00 0.824E+00 0.220E+01 0.124E-04 0.153E-03 -.650E-02
-.130E+02 0.665E+02 -.258E+04 0.130E+02 -.666E+02 0.258E+04 -.258E-01 0.574E-01 0.937E+00 0.103E-03 -.181E-03 -.628E-02
0.214E+02 -.826E+02 -.246E+04 -.210E+02 0.835E+02 0.246E+04 -.341E+00 -.823E+00 0.224E+01 0.128E-03 0.239E-03 -.652E-02
0.106E+02 -.240E+02 -.263E+04 -.107E+02 0.241E+02 0.262E+04 0.604E-01 -.722E-01 0.898E+00 -.166E-03 -.177E-03 -.613E-02
0.513E+02 -.270E+02 -.257E+04 -.517E+02 0.273E+02 0.257E+04 0.382E+00 -.232E+00 0.119E+01 -.287E-03 0.437E-03 -.652E-02
0.839E+01 0.847E+01 -.264E+04 -.841E+01 -.843E+01 0.264E+04 0.191E-01 -.430E-01 0.989E+00 -.242E-04 -.397E-03 -.630E-02
0.128E+02 0.178E+02 -.264E+04 -.129E+02 -.179E+02 0.264E+04 0.408E-01 0.109E+00 0.986E+00 -.576E-04 -.126E-03 -.612E-02
-.132E+01 0.123E+02 -.262E+04 0.123E+01 -.123E+02 0.262E+04 0.931E-01 0.822E-02 0.995E+00 -.422E-03 0.294E-03 -.617E-02
-.274E+02 0.189E+02 -.263E+04 0.274E+02 -.190E+02 0.263E+04 0.207E-01 0.418E-01 0.966E+00 -.136E-03 0.273E-04 -.608E-02
-.796E+02 0.238E+02 -.252E+04 0.798E+02 -.239E+02 0.252E+04 -.195E+00 0.156E+00 0.662E+00 0.106E-03 0.414E-03 -.653E-02
-.125E+02 -.228E+02 -.263E+04 0.125E+02 0.228E+02 0.263E+04 -.303E-01 -.310E-01 0.949E+00 0.284E-03 -.459E-03 -.641E-02
-.420E+02 -.830E+02 -.246E+04 0.424E+02 0.831E+02 0.246E+04 -.391E+00 -.172E+00 0.450E-01 0.258E-03 -.924E-04 -.706E-02
-.618E+01 -.513E+02 -.262E+04 0.624E+01 0.514E+02 0.262E+04 -.557E-01 -.112E+00 0.927E+00 -.907E-04 -.266E-03 -.625E-02
-.362E+02 -.288E+02 -.261E+04 0.362E+02 0.289E+02 0.261E+04 -.323E-01 -.273E-01 0.930E+00 -.109E-03 0.117E-03 -.639E-02
-.432E+02 0.618E+02 -.265E+03 0.447E+02 -.649E+02 0.264E+03 -.249E+01 0.496E+01 -.176E+00 0.263E-04 -.140E-04 0.644E-03
-.501E+02 -.522E+02 -.263E+03 0.532E+02 0.556E+02 0.259E+03 -.330E+01 -.336E+01 0.427E+01 0.311E-04 0.117E-04 0.552E-03
-.326E+02 0.297E+02 -.318E+03 0.390E+02 -.330E+02 0.321E+03 -.661E+01 0.344E+01 -.296E+01 0.656E-04 -.224E-04 0.699E-03
0.214E+02 -.905E+02 -.333E+03 -.220E+02 0.981E+02 0.336E+03 0.441E+00 -.764E+01 -.294E+01 -.227E-04 0.105E-03 0.712E-03
-.274E+02 -.111E+03 -.169E+04 -.113E+01 0.118E+03 0.171E+04 0.298E+02 -.832E+01 -.135E+02 0.993E-04 0.105E-03 0.387E-02
0.161E+03 -.706E+01 -.182E+04 -.191E+03 -.145E+02 0.180E+04 0.306E+02 0.217E+02 0.240E+02 -.116E-03 0.996E-04 0.402E-02
-.201E+03 0.282E+03 -.160E+04 0.223E+03 -.322E+03 0.159E+04 -.220E+02 0.397E+02 0.122E+02 0.142E-03 -.164E-03 0.419E-02
0.267E+03 0.102E+02 -.163E+04 -.315E+03 -.119E+02 0.164E+04 0.481E+02 0.172E+01 -.498E+01 -.171E-03 0.115E-04 0.439E-02
-.162E+03 -.170E+03 -.171E+04 0.166E+03 0.176E+03 0.172E+04 -.458E+01 -.625E+01 -.693E+01 0.111E-03 0.713E-04 0.435E-02
-----------------------------------------------------------------------------------------------
-.700E+02 -.463E+02 -.870E+01 0.455E-12 0.568E-13 0.152E-10 0.700E+02 0.463E+02 0.963E+01 0.143E-03 0.146E-03 -.945E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00206 6.36564 0.01863 0.001913 -0.001635 -0.010356
9.61877 8.76636 0.01628 0.001464 -0.001423 -0.005087
8.23233 6.36660 0.01722 0.001660 -0.001066 -0.009981
6.84447 8.76673 0.02528 0.001077 -0.001634 -0.006662
12.38748 3.96439 0.01980 0.001988 -0.000190 -0.008293
11.00379 1.56225 0.03052 0.000552 -0.000063 -0.003221
9.61785 3.96415 0.02056 0.001343 -0.001016 -0.010285
2.68863 1.56544 0.02054 0.002236 0.000832 -0.005234
15.16046 8.76616 0.03086 0.002055 -0.001214 -0.005036
13.77237 6.36725 0.01613 0.002608 -0.001132 -0.004281
12.38757 8.76577 0.02332 0.002159 -0.001336 -0.003327
5.45925 6.36631 0.01499 0.002004 0.000309 -0.009022
8.23108 1.56253 0.02595 0.001888 -0.000761 -0.006701
6.84667 3.96363 0.01865 0.002075 -0.000784 -0.012905
5.46001 1.56294 0.02434 0.000552 -0.000752 -0.008679
4.07337 3.96412 0.01419 0.000615 -0.001244 -0.011830
12.38802 7.16083 2.31643 0.002375 -0.000116 -0.007086
11.00364 4.75747 2.31471 0.004614 -0.000465 -0.016141
9.61853 7.16383 2.31195 0.004160 0.001899 -0.013673
13.77442 4.76011 2.30681 0.001143 -0.000052 -0.009287
11.00360 9.56112 2.32249 0.001242 0.001293 -0.007821
4.07679 2.36170 2.31693 -0.000762 0.000360 -0.010471
8.23398 9.56588 2.31295 -0.001134 0.006042 -0.015380
12.39250 2.35831 2.32152 -0.001534 0.000574 -0.011692
8.23128 4.76029 2.30964 -0.002266 -0.002450 -0.016812
6.84361 7.16083 2.31251 -0.002626 0.000699 -0.011004
5.45835 4.75933 2.30486 -0.005767 -0.000656 -0.018398
15.16040 7.15897 2.31620 0.000756 0.000130 -0.005170
9.61864 2.35625 2.32078 -0.001500 0.001008 -0.009938
13.77371 9.56046 2.32576 0.001751 -0.000173 -0.006068
6.84564 2.35904 2.31937 0.000161 -0.001889 -0.015265
16.54709 9.55500 2.33375 -0.000939 0.000409 -0.007195
5.46009 3.15171 4.56834 -0.013292 -0.007537 -0.029914
4.06872 5.55311 4.55344 -0.003691 -0.000464 -0.007482
2.68346 3.15241 4.57198 -0.004366 -0.001178 -0.014690
12.38406 5.55099 4.56625 -0.000323 0.001807 -0.008588
6.84634 0.75616 4.58468 0.000441 -0.001660 -0.010004
11.00242 7.95710 4.57813 0.000620 -0.000748 -0.011411
4.07276 0.75828 4.57968 -0.001090 -0.000324 -0.011762
13.77361 7.96161 4.57596 0.000241 0.001093 -0.005194
9.62141 5.55319 4.56101 0.005926 -0.002458 -0.028701
8.23847 3.15129 4.56741 0.004095 -0.002020 -0.024637
6.84418 5.55520 4.55328 -0.008968 0.005369 -0.025891
11.00508 3.14681 4.57592 0.001826 0.000361 -0.013882
8.23095 7.97198 4.55793 -0.000034 0.018357 -0.028046
1.29963 0.75477 4.58407 -0.000374 -0.000260 -0.010283
5.45911 7.95015 4.58931 -0.001071 0.001435 -0.008513
9.61810 0.75252 4.58875 -0.000704 -0.000030 -0.008345
6.84443 3.93650 6.83134 -0.025781 -0.005668 -0.097523
5.45608 1.54345 6.88204 -0.002039 -0.004815 -0.010994
4.05317 3.93728 6.83695 -0.005060 -0.005333 -0.012998
8.23095 1.54808 6.88576 0.000687 0.000665 -0.019020
5.45303 6.34815 6.84783 -0.006030 -0.001688 0.002796
15.15336 8.75393 6.88993 -0.003418 0.001164 -0.009702
13.75270 6.35852 6.84088 -0.003836 -0.001514 -0.004333
12.38379 8.75562 6.88379 -0.000506 -0.002178 -0.008732
2.67985 1.54468 6.88148 -0.001285 -0.000828 -0.011988
12.37863 3.94962 6.87433 0.003022 -0.000734 -0.011531
10.99858 1.54867 6.88825 0.000738 0.002600 -0.014422
9.62464 3.94682 6.86366 0.010655 0.004968 -0.060174
9.61603 8.75683 6.87679 0.000719 0.007837 -0.014233
8.24583 6.37602 6.81000 0.000428 -0.044275 0.068819
6.84605 8.75604 6.88176 -0.001013 0.003448 -0.012891
11.00049 6.35344 6.87373 0.004180 0.000467 -0.009671
8.22558 3.95046 9.48916 -1.033122 1.808419 -0.639272
8.26008 5.44360 8.75051 -0.231869 0.038154 0.350629
5.54796 4.88456 9.59815 -0.176482 0.104900 0.026580
4.69647 6.19073 9.58615 -0.099419 -0.087514 0.084481
7.72887 4.90884 9.44521 1.268656 -1.330680 -1.230168
4.72549 5.28272 9.22537 0.268353 0.144680 0.163385
8.49625 3.25437 10.94370 0.310685 -0.569780 0.614352
6.38918 4.40719 11.55333 0.335894 0.000194 0.365737
7.84673 4.47522 11.44757 -0.619255 -0.067733 1.040518
-----------------------------------------------------------------------------------
total drift: -0.000291 0.000127 -0.010096
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.4366322953 eV
energy without entropy= -454.4351207060 energy(sigma->0) = -454.43612843
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.791
6 0.376 0.214 7.202 7.792
7 0.375 0.214 7.203 7.792
8 0.375 0.214 7.202 7.791
9 0.376 0.215 7.201 7.791
10 0.375 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 0.215 7.201 7.791
16 0.375 0.214 7.202 7.791
17 0.365 0.273 7.197 7.835
18 0.366 0.274 7.196 7.836
19 0.365 0.273 7.198 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 7.836
25 0.366 0.274 7.198 7.837
26 0.365 0.273 7.198 7.837
27 0.366 0.274 7.198 7.838
28 0.365 0.273 7.198 7.837
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 7.837
32 0.366 0.273 7.196 7.835
33 0.366 0.276 7.195 7.837
34 0.366 0.274 7.200 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 7.199 7.835
39 0.365 0.273 7.198 7.836
40 0.365 0.273 7.198 7.836
41 0.367 0.274 7.199 7.839
42 0.366 0.274 7.198 7.838
43 0.367 0.275 7.199 7.840
44 0.366 0.274 7.199 7.839
45 0.366 0.273 7.202 7.842
46 0.366 0.274 7.198 7.837
47 0.366 0.274 7.193 7.832
48 0.365 0.273 7.198 7.836
49 0.371 0.215 7.219 7.805
50 0.375 0.213 7.205 7.793
51 0.367 0.213 7.211 7.791
52 0.375 0.214 7.203 7.792
53 0.363 0.216 7.207 7.786
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 7.203 7.792
58 0.375 0.214 7.204 7.793
59 0.375 0.214 7.202 7.791
60 0.377 0.217 7.211 7.805
61 0.376 0.216 7.201 7.793
62 0.385 0.229 7.218 7.832
63 0.375 0.214 7.205 7.793
64 0.375 0.216 7.203 7.794
65 1.035 0.610 0.319 1.964
66 1.118 0.640 0.316 2.074
67 1.149 0.630 0.344 2.123
68 1.174 0.624 0.349 2.147
69 0.151 0.632 0.000 0.783
70 0.148 0.638 0.000 0.786
71 0.153 0.628 0.000 0.782
72 0.154 0.625 0.000 0.779
73 0.524 0.685 0.107 1.316
--------------------------------------------------
tot 29.30 21.34 462.30 512.93
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): 5616.583
User time (sec): 4797.787
System time (sec): 818.797
Elapsed time (sec): 5620.277
Maximum memory used (kb): 215040.
Average memory used (kb): N/A
Minor page faults: 219104
Major page faults: 0
Voluntary context switches: 3138