./iterations/neb1_max2_image01_iter2_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.26 03:28:49
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- 10 2.77 3 2.77 11 2.77 2 2.77 7 2.77 5 2.77 19 2.79 17 2.80
18 2.80
2 0.411 0.913 0.000- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80
21 2.81
3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.78 14 2.78 26 2.79 25 2.80
19 2.80
4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 8 2.77 3 2.77 2 2.77 26 2.79 23 2.80
32 2.80
5 0.911 0.413 0.001- 7 2.77 6 2.77 10 2.77 16 2.77 8 2.77 1 2.77 18 2.79 20 2.79
24 2.81
6 0.911 0.163 0.001- 4 2.77 9 2.77 5 2.77 8 2.77 7 2.77 13 2.77 29 2.79 32 2.80
24 2.80
7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 3 2.77 13 2.78 25 2.79 18 2.80
29 2.80
8 0.161 0.163 0.001- 16 2.77 15 2.77 2 2.77 5 2.77 6 2.77 4 2.77 23 2.79 24 2.80
22 2.81
9 0.911 0.913 0.001- 13 2.77 12 2.77 6 2.77 11 2.77 10 2.77 4 2.77 28 2.79 30 2.80
32 2.80
10 0.911 0.663 0.000- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 28 2.80 17 2.80
20 2.80
11 0.661 0.913 0.001- 10 2.77 2 2.77 13 2.77 1 2.77 15 2.77 9 2.77 21 2.80 17 2.80
30 2.80
12 0.161 0.663 0.000- 9 2.77 4 2.77 10 2.77 16 2.77 3 2.78 14 2.78 26 2.79 28 2.80
27 2.80
13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.78 29 2.80 31 2.80
30 2.80
14 0.411 0.413 0.001- 15 2.77 7 2.77 13 2.77 16 2.77 3 2.78 12 2.78 27 2.79 25 2.79
31 2.81
15 0.411 0.163 0.001- 8 2.77 2 2.77 11 2.77 13 2.77 16 2.77 14 2.77 31 2.80 21 2.80
22 2.80
16 0.161 0.413 0.001- 8 2.77 15 2.77 5 2.77 14 2.77 12 2.77 10 2.78 27 2.79 20 2.79
22 2.81
17 0.745 0.746 0.080- 19 2.77 40 2.77 21 2.77 36 2.77 28 2.77 30 2.77 18 2.77 38 2.77
20 2.77 1 2.80 10 2.80 11 2.80
18 0.745 0.496 0.080- 41 2.75 36 2.76 20 2.77 17 2.77 25 2.77 24 2.77 29 2.77 44 2.77
19 2.78 5 2.79 7 2.80 1 2.80
19 0.495 0.746 0.080- 45 2.76 41 2.76 21 2.77 17 2.77 23 2.77 38 2.77 26 2.78 18 2.78
25 2.78 1 2.79 3 2.80 2 2.80
20 0.995 0.496 0.080- 34 2.75 24 2.77 18 2.77 36 2.77 28 2.77 17 2.77 22 2.77 27 2.77
35 2.78 16 2.79 5 2.79 10 2.80
21 0.495 0.996 0.080- 30 2.77 19 2.77 23 2.77 17 2.77 38 2.77 37 2.77 31 2.77 22 2.77
39 2.77 15 2.80 11 2.80 2 2.81
22 0.245 0.246 0.080- 27 2.76 31 2.76 35 2.76 39 2.76 33 2.77 23 2.77 24 2.77 21 2.77
20 2.77 15 2.80 16 2.81 8 2.81
23 0.245 0.997 0.080- 45 2.74 24 2.76 21 2.77 22 2.77 19 2.77 32 2.78 39 2.78 26 2.78
46 2.78 8 2.79 2 2.80 4 2.80
24 0.996 0.246 0.080- 44 2.75 23 2.76 20 2.77 35 2.77 46 2.77 22 2.77 18 2.77 32 2.78
29 2.78 8 2.80 6 2.80 5 2.81
25 0.495 0.496 0.079- 43 2.75 41 2.77 42 2.77 31 2.77 18 2.77 29 2.77 27 2.77 19 2.78
26 2.78 7 2.79 14 2.79 3 2.80
26 0.244 0.746 0.079- 43 2.75 45 2.77 32 2.77 28 2.77 47 2.77 27 2.77 19 2.78 25 2.78
23 2.78 4 2.79 3 2.79 12 2.79
27 0.245 0.496 0.079- 43 2.75 22 2.76 34 2.76 31 2.77 20 2.77 25 2.77 26 2.77 28 2.77
16 2.79 33 2.79 14 2.79 12 2.80
28 0.995 0.746 0.079- 34 2.76 20 2.77 17 2.77 47 2.77 30 2.77 26 2.77 40 2.77 32 2.77
27 2.77 9 2.79 10 2.80 12 2.80
29 0.745 0.246 0.080- 42 2.75 44 2.77 32 2.77 30 2.77 25 2.77 31 2.77 18 2.77 48 2.78
24 2.78 6 2.79 13 2.80 7 2.80
30 0.744 0.996 0.080- 40 2.76 21 2.77 17 2.77 31 2.77 29 2.77 37 2.77 28 2.77 48 2.77
32 2.78 13 2.80 9 2.80 11 2.80
31 0.495 0.246 0.080- 42 2.75 22 2.76 27 2.77 25 2.77 30 2.77 21 2.77 33 2.77 29 2.77
37 2.78 15 2.80 13 2.80 14 2.81
32 0.995 0.996 0.080- 47 2.75 29 2.77 48 2.77 26 2.77 46 2.77 28 2.77 30 2.78 24 2.78
23 2.78 6 2.80 4 2.80 9 2.80
33 0.329 0.330 0.158- 49 2.74 22 2.77 37 2.77 31 2.77 39 2.77 34 2.77 43 2.77 35 2.78
42 2.78 27 2.79 51 2.80 50 2.81
34 0.078 0.579 0.157- 20 2.75 28 2.76 27 2.76 35 2.77 36 2.77 33 2.77 40 2.78 53 2.78
43 2.78 47 2.78 55 2.80 51 2.81
35 0.079 0.329 0.158- 44 2.76 22 2.76 39 2.77 34 2.77 46 2.77 24 2.77 36 2.77 51 2.77
33 2.78 20 2.78 58 2.80 57 2.81
36 0.828 0.579 0.157- 41 2.76 18 2.76 20 2.77 34 2.77 17 2.77 35 2.77 44 2.77 38 2.78
55 2.78 40 2.78 58 2.81 64 2.81
37 0.578 0.079 0.158- 40 2.77 39 2.77 38 2.77 33 2.77 30 2.77 21 2.77 42 2.77 31 2.78
48 2.78 52 2.79 56 2.80 50 2.80
38 0.578 0.829 0.158- 41 2.77 37 2.77 21 2.77 17 2.77 45 2.77 40 2.77 39 2.77 19 2.77
36 2.78 64 2.80 61 2.80 56 2.81
39 0.328 0.080 0.158- 45 2.76 22 2.76 35 2.77 37 2.77 46 2.77 33 2.77 21 2.77 38 2.77
23 2.78 61 2.80 50 2.80 57 2.81
40 0.828 0.830 0.157- 30 2.76 37 2.77 48 2.77 17 2.77 47 2.77 38 2.77 28 2.77 34 2.78
55 2.78 36 2.78 54 2.81 56 2.81
41 0.579 0.579 0.157- 18 2.75 62 2.76 36 2.76 19 2.76 25 2.77 38 2.77 43 2.77 42 2.78
60 2.78 44 2.79 45 2.80 64 2.82
42 0.580 0.328 0.157- 29 2.75 31 2.75 48 2.76 25 2.77 44 2.77 37 2.77 33 2.78 41 2.78
49 2.78 43 2.79 60 2.79 52 2.82
43 0.328 0.580 0.156- 25 2.75 26 2.75 27 2.75 33 2.77 41 2.77 47 2.78 45 2.78 34 2.78
53 2.79 42 2.79 62 2.79 49 2.80
44 0.830 0.328 0.157- 46 2.75 24 2.75 35 2.76 48 2.76 60 2.76 29 2.77 36 2.77 42 2.77
18 2.77 41 2.79 58 2.81 59 2.82
45 0.327 0.832 0.157- 23 2.74 62 2.75 46 2.75 39 2.76 19 2.76 26 2.77 47 2.77 38 2.77
43 2.78 41 2.80 63 2.82 61 2.83
46 0.078 0.080 0.158- 44 2.75 45 2.75 35 2.77 47 2.77 39 2.77 24 2.77 48 2.77 32 2.77
23 2.78 63 2.79 57 2.80 59 2.81
47 0.078 0.830 0.157- 53 2.75 32 2.75 48 2.76 46 2.77 45 2.77 28 2.77 40 2.77 26 2.77
43 2.78 34 2.78 63 2.82 54 2.82
48 0.829 0.079 0.158- 47 2.76 42 2.76 44 2.76 40 2.77 32 2.77 46 2.77 30 2.77 29 2.78
37 2.78 52 2.79 54 2.80 59 2.80
49 0.411 0.412 0.235- 66 2.73 33 2.74 52 2.78 42 2.78 50 2.78 53 2.79 51 2.79 43 2.80
60 2.81 62 2.83
50 0.412 0.161 0.237- 61 2.75 56 2.76 57 2.77 49 2.78 52 2.78 39 2.80 51 2.80 37 2.80
33 2.81
51 0.159 0.413 0.236- 58 2.75 55 2.77 57 2.77 35 2.77 49 2.79 50 2.80 53 2.80 33 2.80
34 2.81
52 0.662 0.161 0.237- 54 2.76 56 2.76 59 2.77 49 2.78 50 2.78 48 2.79 37 2.79 60 2.79
42 2.82
53 0.161 0.665 0.234- 68 2.75 47 2.75 54 2.76 63 2.76 34 2.78 43 2.79 55 2.79 49 2.79
62 2.80 51 2.80
54 0.911 0.913 0.237- 52 2.76 53 2.76 59 2.77 56 2.77 55 2.77 63 2.78 48 2.80 40 2.81
47 2.82
55 0.910 0.664 0.236- 64 2.75 56 2.76 51 2.77 54 2.77 40 2.78 58 2.78 36 2.78 53 2.79
34 2.80
56 0.661 0.912 0.237- 55 2.76 50 2.76 52 2.76 64 2.77 61 2.77 54 2.77 37 2.80 38 2.81
40 2.81
57 0.161 0.162 0.237- 63 2.76 61 2.76 59 2.77 50 2.77 51 2.77 58 2.77 46 2.80 39 2.81
35 2.81
58 0.911 0.412 0.237- 60 2.74 51 2.75 59 2.77 57 2.77 64 2.77 55 2.78 35 2.80 44 2.81
36 2.81
59 0.912 0.162 0.237- 60 2.76 63 2.76 57 2.77 54 2.77 52 2.77 58 2.77 48 2.80 46 2.81
44 2.82
60 0.665 0.412 0.235- 58 2.74 59 2.76 44 2.76 64 2.77 41 2.78 42 2.79 52 2.79 49 2.81
62 2.81
61 0.411 0.913 0.237- 62 2.73 50 2.75 57 2.76 56 2.77 63 2.77 64 2.78 39 2.80 38 2.80
45 2.83
62 0.412 0.667 0.234- 66 2.32 61 2.73 64 2.75 45 2.75 41 2.76 63 2.76 43 2.79 53 2.80
60 2.81 49 2.83
63 0.161 0.913 0.237- 57 2.76 62 2.76 59 2.76 53 2.76 61 2.77 54 2.78 46 2.79 47 2.82
45 2.82
64 0.662 0.663 0.237- 62 2.75 55 2.75 60 2.77 56 2.77 58 2.77 61 2.78 38 2.80 36 2.81
41 2.82
65 0.549 0.393 0.320- 69 1.13 66 1.64
66 0.447 0.555 0.305- 69 0.86 65 1.64 62 2.32 49 2.73
67 0.251 0.499 0.326- 70 0.95 68 1.54
68 0.105 0.630 0.324- 70 0.95 67 1.54 53 2.75
69 0.442 0.487 0.316- 66 0.86 65 1.13
70 0.154 0.531 0.323- 67 0.95 68 0.95
71 0.590 0.391 0.383-
72 0.336 0.517 0.401-
73 0.468 0.414 0.404-
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
11.086899180 0.000000000 0.000000000 0.090196545 -0.052074996 0.000000000
5.543449320 9.601536500 0.000000000 0.000000000 0.104149997 0.000000000
0.000000000 0.000000000 29.052411640 0.000000000 0.000000000 0.034420550
length of vectors
11.086899180 11.086899184 29.052411640 0.104149997 0.104149997 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660965780 0.663174970 0.000637230
0.411166150 0.913100560 0.000433390
0.411178220 0.663200920 0.000573330
0.160904320 0.913255260 0.000670560
0.911037330 0.412992110 0.000717290
0.911387980 0.162815610 0.000974650
0.661283380 0.412951620 0.000689910
0.161307880 0.163175080 0.000832700
0.910912860 0.913096320 0.000780080
0.910705350 0.663186590 0.000493410
0.661021570 0.912944920 0.000650480
0.160853360 0.663186470 0.000374110
0.661261060 0.162614650 0.000834040
0.411332290 0.412783850 0.000539510
0.411169130 0.162905560 0.000979640
0.161159040 0.412810020 0.000731090
0.744604530 0.746024500 0.079746280
0.745127520 0.495788700 0.079637220
0.494799120 0.746332820 0.079544130
0.994696640 0.495988090 0.079510590
0.494909720 0.995894610 0.079882910
0.245360800 0.246483670 0.080288340
0.244791490 0.996788980 0.079518200
0.995564000 0.246055620 0.079960730
0.495077600 0.495750290 0.079311140
0.244456160 0.746203570 0.079185690
0.244939800 0.495755560 0.079298030
0.994518360 0.745919680 0.079431080
0.745088790 0.245620540 0.079720270
0.744471990 0.995992820 0.079962800
0.494712760 0.246042690 0.079934610
0.994745880 0.996081380 0.079991360
0.328743730 0.329504450 0.158049150
0.077850980 0.578956860 0.156684720
0.078678330 0.329024690 0.157874060
0.828297070 0.578511860 0.157359680
0.578014340 0.079012710 0.157901980
0.578121900 0.829183120 0.157690340
0.328102070 0.079645180 0.157850670
0.827895620 0.829825020 0.157401770
0.579174220 0.578982860 0.156865540
0.579608650 0.328358910 0.156932850
0.328459050 0.579845740 0.156188240
0.830149730 0.327565030 0.157282770
0.326838180 0.831664480 0.156624290
0.078267580 0.079683480 0.157874570
0.077709680 0.830194730 0.157139720
0.828520750 0.079059130 0.157849110
0.411494840 0.411751370 0.234800080
0.411599020 0.161089630 0.237246760
0.158805460 0.413105430 0.236459290
0.662177550 0.161457600 0.236686290
0.160592610 0.664689810 0.234372500
0.911069640 0.912716990 0.237054250
0.909707870 0.663530440 0.235622470
0.661422460 0.912449220 0.237093810
0.161369700 0.162038540 0.237296790
0.911364960 0.412182480 0.236899400
0.911918400 0.161865240 0.237245340
0.664700560 0.412043260 0.235149990
0.411410370 0.913461800 0.236920300
0.412113590 0.666648440 0.234090650
0.161384660 0.913444500 0.236825970
0.661840850 0.662824030 0.236870440
0.549463100 0.392616700 0.320101090
0.447424340 0.555278590 0.304563560
0.250685360 0.499230040 0.325674710
0.104847120 0.629979150 0.323980650
0.442351710 0.486581440 0.316476830
0.154171310 0.531009030 0.322846790
0.590467140 0.391436010 0.383110790
0.336137830 0.517178310 0.401327130
0.467701010 0.413775100 0.403661250
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065515 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716666 0.034716666 0.034420550
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 -0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970586
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899180 0.000000000 0.000000000 0.090196545 -0.052074996 0.000000000
5.543449320 9.601536500 0.000000000 0.000000000 0.104149997 0.000000000
0.000000000 0.000000000 29.052411640 0.000000000 0.000000000 0.034420550
length of vectors
11.086899180 11.086899184 29.052411640 0.104149997 0.104149997 0.034420550
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006551 -0.01735833 0.00000000 0.222
0.03006551 0.01735833 0.00000000 0.222
0.00000000 0.03471667 0.00000000 0.222
-0.03006551 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)
0.66096578 0.66317497 0.00063723
0.41116615 0.91310056 0.00043339
0.41117822 0.66320092 0.00057333
0.16090432 0.91325526 0.00067056
0.91103733 0.41299211 0.00071729
0.91138798 0.16281561 0.00097465
0.66128338 0.41295162 0.00068991
0.16130788 0.16317508 0.00083270
0.91091286 0.91309632 0.00078008
0.91070535 0.66318659 0.00049341
0.66102157 0.91294492 0.00065048
0.16085336 0.66318647 0.00037411
0.66126106 0.16261465 0.00083404
0.41133229 0.41278385 0.00053951
0.41116913 0.16290556 0.00097964
0.16115904 0.41281002 0.00073109
0.74460453 0.74602450 0.07974628
0.74512752 0.49578870 0.07963722
0.49479912 0.74633282 0.07954413
0.99469664 0.49598809 0.07951059
0.49490972 0.99589461 0.07988291
0.24536080 0.24648367 0.08028834
0.24479149 0.99678898 0.07951820
0.99556400 0.24605562 0.07996073
0.49507760 0.49575029 0.07931114
0.24445616 0.74620357 0.07918569
0.24493980 0.49575556 0.07929803
0.99451836 0.74591968 0.07943108
0.74508879 0.24562054 0.07972027
0.74447199 0.99599282 0.07996280
0.49471276 0.24604269 0.07993461
0.99474588 0.99608138 0.07999136
0.32874373 0.32950445 0.15804915
0.07785098 0.57895686 0.15668472
0.07867833 0.32902469 0.15787406
0.82829707 0.57851186 0.15735968
0.57801434 0.07901271 0.15790198
0.57812190 0.82918312 0.15769034
0.32810207 0.07964518 0.15785067
0.82789562 0.82982502 0.15740177
0.57917422 0.57898286 0.15686554
0.57960865 0.32835891 0.15693285
0.32845905 0.57984574 0.15618824
0.83014973 0.32756503 0.15728277
0.32683818 0.83166448 0.15662429
0.07826758 0.07968348 0.15787457
0.07770968 0.83019473 0.15713972
0.82852075 0.07905913 0.15784911
0.41149484 0.41175137 0.23480008
0.41159902 0.16108963 0.23724676
0.15880546 0.41310543 0.23645929
0.66217755 0.16145760 0.23668629
0.16059261 0.66468981 0.23437250
0.91106964 0.91271699 0.23705425
0.90970787 0.66353044 0.23562247
0.66142246 0.91244922 0.23709381
0.16136970 0.16203854 0.23729679
0.91136496 0.41218248 0.23689940
0.91191840 0.16186524 0.23724534
0.66470056 0.41204326 0.23514999
0.41141037 0.91346180 0.23692030
0.41211359 0.66664844 0.23409065
0.16138466 0.91344450 0.23682597
0.66184085 0.66282403 0.23687044
0.54946310 0.39261670 0.32010109
0.44742434 0.55527859 0.30456356
0.25068536 0.49923004 0.32567471
0.10484712 0.62997915 0.32398065
0.44235171 0.48658144 0.31647683
0.15417131 0.53100903 0.32284679
0.59046714 0.39143601 0.38311079
0.33613783 0.51717831 0.40132713
0.46770101 0.41377510 0.40366125
position of ions in cartesian coordinates (Angst):
11.00433780 6.36749868 0.01851307
9.62028433 8.76716836 0.01259102
8.23511216 6.36774784 0.01665662
6.84651422 8.76865371 0.01948139
12.38997986 3.96535882 0.02083900
11.00702673 1.56328002 0.02831593
9.62075854 3.96497005 0.02004355
2.69295699 1.56673149 0.02419194
15.16090221 8.76712764 0.02266321
13.77323965 6.36761025 0.01433475
12.38954340 8.76567397 0.01889801
5.45970557 6.36760910 0.01086880
8.23278077 1.56135050 0.02423087
6.84864598 3.96335920 0.01567407
5.46164941 1.56414368 0.02846090
4.07514545 3.96361047 0.02123993
12.39090436 7.16298147 2.31682175
11.00953322 4.76033330 2.31365330
9.62304612 7.16594181 2.31094881
13.77758620 4.76224775 2.30997439
11.00770547 9.56211845 2.32079118
4.08666019 2.36662195 2.33256990
8.23962776 9.57070577 2.31019548
12.40171455 2.36251202 2.32305204
8.23704205 4.75996450 2.30417989
6.84680247 7.16470081 2.30053526
5.46381869 4.76001510 2.30379901
15.16109273 7.16197503 2.30766443
9.62230931 2.35833458 2.31606610
13.77512162 9.56306141 2.32311218
6.84875568 2.36238787 2.32229319
16.55037393 9.56391173 2.32394192
5.47133981 3.16374900 4.59170897
4.07254398 5.55887542 4.55206898
2.69623041 3.15914257 4.58662218
12.39019728 5.55460274 4.57167820
6.84638967 0.75864342 4.58743332
11.00611382 7.96143199 4.58128467
4.07914359 0.76471610 4.58594264
13.77888821 7.96759522 4.57290101
9.63080833 5.55912506 4.55732224
8.24630364 3.15275006 4.55927776
6.85593785 5.56741004 4.53764504
11.01962650 3.14512759 4.56944378
8.23391185 7.98525686 4.55031335
1.30946610 0.76508384 4.58663700
5.46370180 7.97114500 4.56528783
9.62398630 0.75908912 4.58589732
6.84472466 3.95344581 6.82150858
5.45634904 1.54670796 6.89259053
4.05068914 3.96644686 6.86971263
8.23652776 1.55024104 6.87630753
5.46514835 6.38204347 6.80908635
15.16053762 8.76348549 6.88699765
13.76408680 6.37091174 6.84540099
12.39124014 8.76091449 6.88814697
2.68734203 1.55581896 6.89404402
12.38912412 3.95758513 6.88249889
11.00763912 1.55415501 6.89254928
9.65360902 3.95624840 6.83167431
9.62499449 8.77063681 6.88310608
8.26459366 6.40084933 6.80089792
6.85288875 8.77047071 6.88036557
11.01209420 6.36412912 6.88165753
8.26829277 3.76972358 9.29970863
8.03870727 5.33152765 8.84830592
5.54677974 4.79337545 9.46163574
4.65468694 6.04876780 9.41241921
7.60164836 4.67192946 9.19441514
4.65290342 5.09850258 9.37947784
8.71635533 3.75838714 11.13029237
6.59367798 4.96570642 11.65952098
7.47909524 3.97287673 11.72733280
--------------------------------------------------------------------------------------------------------
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 4626 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9000
total energy-change (2. order) : 0.4235873E+04 (-0.2539696E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000338 electrons x Angstroem
Tr[quadrupol] -14412.608902
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006240 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65852169
Ewald energy TEWEN = 352816.30730059
-Hartree energ DENC = -403279.95472808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.48752221
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00057944
eigenvalues EBANDS = 2457.57133398
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4235.87308684 eV
energy without entropy = 4235.87250741 energy(sigma->0) = 4235.87289370
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10984
total energy-change (2. order) :-0.4337547E+04 (-0.3936736E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000338 electrons x Angstroem
Tr[quadrupol] -14412.608902
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006240 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65852169
Ewald energy TEWEN = 352816.30730059
-Hartree energ DENC = -403279.95472808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.48752221
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00183370
eigenvalues EBANDS = -1879.97283493
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.67349520 eV
energy without entropy = -101.67166150 energy(sigma->0) = -101.67288397
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10296
total energy-change (2. order) :-0.3236636E+03 (-0.3025911E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000338 electrons x Angstroem
Tr[quadrupol] -14412.608902
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006240 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65852169
Ewald energy TEWEN = 352816.30730059
-Hartree energ DENC = -403279.95472808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.48752221
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01018698
eigenvalues EBANDS = -2203.64847720
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.33711679 eV
energy without entropy = -425.34730378 energy(sigma->0) = -425.34051245
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10768
total energy-change (2. order) :-0.8404566E+01 (-0.8304122E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000338 electrons x Angstroem
Tr[quadrupol] -14412.608902
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006240 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65852169
Ewald energy TEWEN = 352816.30730059
-Hartree energ DENC = -403279.95472808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.48752221
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01124313
eigenvalues EBANDS = -2212.05409982
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.74168327 eV
energy without entropy = -433.75292639 energy(sigma->0) = -433.74543097
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11208
total energy-change (2. order) :-0.2922546E+00 (-0.2915311E+00)
number of electron 674.0000009 magnetization 69.8698093
augmentation part 188.4005218 magnetization 53.6561333
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000338 electrons x Angstroem
Tr[quadrupol] -14412.608902
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006240 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10397E+02 rms(broyden)= 0.10397E+02
rms(prec ) = 0.10471E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65852169
Ewald energy TEWEN = 352816.30730059
-Hartree energ DENC = -403279.95472808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.48752221
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01130664
eigenvalues EBANDS = -2212.34641793
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.03393786 eV
energy without entropy = -434.04524450 energy(sigma->0) = -434.03770674
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9701
total energy-change (2. order) : 0.4583776E+02 (-0.1119987E+02)
number of electron 674.0000010 magnetization 67.0958052
augmentation part 199.6434732 magnetization 50.4540132
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.882679 electrons x Angstroem
Tr[quadrupol] -14398.950186
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.022793 eV
added-field ion interaction 7.422341 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74594E+01 rms(broyden)= 0.74589E+01
rms(prec ) = 0.80258E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9269
0.9269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.05182936
Ewald energy TEWEN = 352816.30730059
-Hartree energ DENC = -402439.31754691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.48472717
PAW double counting = 52445.86341784 -50738.00656857
entropy T*S EENTRO = 0.00545841
eigenvalues EBANDS = -2929.53543204
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.19618084 eV
energy without entropy = -388.20163925 energy(sigma->0) = -388.19800031
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11639
total energy-change (2. order) :-0.4876292E+03 (-0.5525278E+02)
number of electron 674.0000008 magnetization 65.5764459
augmentation part 180.4542459 magnetization 46.0582865
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -7.149983 electrons x Angstroem
Tr[quadrupol] -14406.933940
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.495574 eV
added-field ion interaction -358.782161 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15527E+02 rms(broyden)= 0.15526E+02
rms(prec ) = 0.21023E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6162
1.0874 0.1451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 993.37454624
Ewald energy TEWEN = 352816.30730059
-Hartree energ DENC = -403312.60908928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.41656484
PAW double counting = 56736.76907699 -55062.23795934
entropy T*S EENTRO = -0.00651458
eigenvalues EBANDS = -2135.78994148
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -875.82538270 eV
energy without entropy = -875.81886812 energy(sigma->0) = -875.82321117
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9966
total energy-change (2. order) : 0.3699013E+03 (-0.1242270E+02)
number of electron 674.0000010 magnetization 62.7826304
augmentation part 195.2227375 magnetization 50.8858096
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 2.050584 electrons x Angstroem
Tr[quadrupol] -14415.263839
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.123014 eV
added-field ion interaction 90.660866 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94802E+01 rms(broyden)= 0.94798E+01
rms(prec ) = 0.10635E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6306
1.4136 0.3096 0.1687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1444.19013398
Ewald energy TEWEN = 352816.30730059
-Hartree energ DENC = -403057.26447590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.98893390
PAW double counting = 58859.04561057 -57209.59894019
entropy T*S EENTRO = 0.00375634
eigenvalues EBANDS = -2446.54707774
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -505.92412513 eV
energy without entropy = -505.92788147 energy(sigma->0) = -505.92537724
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10157
total energy-change (2. order) : 0.7673032E+02 (-0.7131784E+01)
number of electron 674.0000009 magnetization 59.9396770
augmentation part 199.3200833 magnetization 50.0142951
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.775881 electrons x Angstroem
Tr[quadrupol] -14392.807382
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017611 eV
added-field ion interaction -27.358636 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62565E+01 rms(broyden)= 0.62562E+01
rms(prec ) = 0.85570E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7212
1.7118 0.6691 0.3820 0.1221
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.27603474
Ewald energy TEWEN = 352816.30730059
-Hartree energ DENC = -402420.90993536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.82620534
PAW double counting = 61830.97608734 -60211.28728692
entropy T*S EENTRO = 0.01276883
eigenvalues EBANDS = -2863.34561679
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -429.19380891 eV
energy without entropy = -429.20657774 energy(sigma->0) = -429.19806519
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10350
total energy-change (2. order) : 0.4724108E+02 (-0.4421094E+01)
number of electron 674.0000009 magnetization 58.0320472
augmentation part 200.1143712 magnetization 44.0394723
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -2.547421 electrons x Angstroem
Tr[quadrupol] -14421.863557
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.189845 eV
added-field ion interaction -120.227638 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40300E+01 rms(broyden)= 0.40299E+01
rms(prec ) = 0.58189E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7076
1.8150 0.6182 0.6182 0.3609 0.1253
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1233.23479807
Ewald energy TEWEN = 352816.30730059
-Hartree energ DENC = -403093.09472254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.44011683
PAW double counting = 62431.74093314 -60805.29425477
entropy T*S EENTRO = -0.02766185
eigenvalues EBANDS = -2062.20986678
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.95272399 eV
energy without entropy = -381.92506215 energy(sigma->0) = -381.94350338
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10340
total energy-change (2. order) : 0.2325429E+00 (-0.2332430E+01)
number of electron 674.0000010 magnetization 56.1406310
augmentation part 200.4021012 magnetization 39.4681244
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.942528 electrons x Angstroem
Tr[quadrupol] -14435.131408
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.025989 eV
added-field ion interaction -47.295548 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44554E+01 rms(broyden)= 0.44548E+01
rms(prec ) = 0.56822E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6885
2.1374 0.6992 0.4690 0.4690 0.1264 0.2301
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1306.33074425
Ewald energy TEWEN = 352816.30730059
-Hartree energ DENC = -403304.21534413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 379.50801469
PAW double counting = 62998.38103950 -61373.42305518
entropy T*S EENTRO = -0.00900726
eigenvalues EBANDS = -1923.55050682
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.72018105 eV
energy without entropy = -381.71117379 energy(sigma->0) = -381.71717863
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10043
total energy-change (2. order) : 0.7214788E+01 (-0.6974275E+00)
number of electron 674.0000010 magnetization 55.3002303
augmentation part 200.3798608 magnetization 39.1957074
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.342578 electrons x Angstroem
Tr[quadrupol] -14430.448083
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003433 eV
added-field ion interaction -16.168262 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31693E+01 rms(broyden)= 0.31693E+01
rms(prec ) = 0.40641E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6647
2.0692 0.5309 0.5309 0.5675 0.5675 0.1259 0.2612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.48058588
Ewald energy TEWEN = 352816.30730059
-Hartree energ DENC = -403194.75710353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.16251763
PAW double counting = 63882.50786318 -62266.46927958
entropy T*S EENTRO = -0.00302040
eigenvalues EBANDS = -2045.68489042
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.50539335 eV
energy without entropy = -374.50237295 energy(sigma->0) = -374.50438655
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10176
total energy-change (2. order) : 0.3575638E+01 (-0.4183441E+00)
number of electron 674.0000010 magnetization 54.5439772
augmentation part 201.2032889 magnetization 38.6529385
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.187073 electrons x Angstroem
Tr[quadrupol] -14419.834967
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001024 eV
added-field ion interaction 7.154615 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21057E+01 rms(broyden)= 0.21057E+01
rms(prec ) = 0.26659E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6291
2.0775 0.6156 0.6156 0.5012 0.5012 0.1260 0.3561 0.2393
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.80587293
Ewald energy TEWEN = 352816.30730059
-Hartree energ DENC = -402944.56628599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.31218769
PAW double counting = 63622.04171570 -62005.74343443
entropy T*S EENTRO = -0.00094705
eigenvalues EBANDS = -2314.03679816
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -370.92975541 eV
energy without entropy = -370.92880836 energy(sigma->0) = -370.92943973
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10162
total energy-change (2. order) :-0.4917383E+00 (-0.1666754E+00)
number of electron 674.0000010 magnetization 52.9507557
augmentation part 201.2473463 magnetization 37.4878961
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.346026 electrons x Angstroem
Tr[quadrupol] -14414.989649
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003503 eV
added-field ion interaction 13.233775 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13677E+01 rms(broyden)= 0.13676E+01
rms(prec ) = 0.15262E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6329
2.1081 0.7511 0.7511 0.4997 0.4997 0.4822 0.1260 0.2526 0.2260
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.88255319
Ewald energy TEWEN = 352816.30730059
-Hartree energ DENC = -402849.45785268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.78270938
PAW double counting = 63643.82945147 -62027.60375908
entropy T*S EENTRO = -0.01699157
eigenvalues EBANDS = -2413.09553836
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.42149376 eV
energy without entropy = -371.40450219 energy(sigma->0) = -371.41582990
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10336
total energy-change (2. order) :-0.4599182E+01 (-0.1153842E+00)
number of electron 674.0000010 magnetization 51.0033196
augmentation part 201.1984152 magnetization 35.5195431
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.496385 electrons x Angstroem
Tr[quadrupol] -14410.640246
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007208 eV
added-field ion interaction 14.541182 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12435E+01 rms(broyden)= 0.12435E+01
rms(prec ) = 0.13303E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6494
2.1005 0.8279 0.8279 0.6583 0.6583 0.4185 0.4185 0.1260 0.2464 0.2111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.18625518
Ewald energy TEWEN = 352816.30730059
-Hartree energ DENC = -402782.41921405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.93320707
PAW double counting = 63811.71006331 -62195.67202874
entropy T*S EENTRO = -0.00740104
eigenvalues EBANDS = -2482.00949097
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.02067533 eV
energy without entropy = -376.01327429 energy(sigma->0) = -376.01820832
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10483
total energy-change (2. order) :-0.4216168E+01 (-0.1291004E+00)
number of electron 674.0000010 magnetization 48.3264815
augmentation part 200.9080573 magnetization 32.9599286
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.470295 electrons x Angstroem
Tr[quadrupol] -14410.545560
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006471 eV
added-field ion interaction 27.808703 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11329E+01 rms(broyden)= 0.11329E+01
rms(prec ) = 0.12599E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6906
2.0338 1.1258 1.1258 0.7543 0.7543 0.4581 0.4581 0.1260 0.3027 0.2627
0.1949
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1381.45451419
Ewald energy TEWEN = 352816.30730059
-Hartree energ DENC = -402795.51681598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.14542363
PAW double counting = 63869.69466968 -62251.86680125
entropy T*S EENTRO = -0.00696436
eigenvalues EBANDS = -2485.39880266
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.23684285 eV
energy without entropy = -380.22987849 energy(sigma->0) = -380.23452139
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11367
total energy-change (2. order) :-0.5882806E+01 (-0.2277690E+00)
number of electron 674.0000010 magnetization 45.9737321
augmentation part 200.4597315 magnetization 31.1246513
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.370228 electrons x Angstroem
Tr[quadrupol] -14411.849250
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004010 eV
added-field ion interaction 26.310156 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89415E+00 rms(broyden)= 0.89412E+00
rms(prec ) = 0.94010E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6997
2.0998 1.3097 1.3097 0.7253 0.7253 0.6068 0.3979 0.3979 0.1260 0.2723
0.2344 0.1910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.95842738
Ewald energy TEWEN = 352816.30730059
-Hartree energ DENC = -402846.84693953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.14274052
PAW double counting = 63805.71554653 -62184.76906771
entropy T*S EENTRO = -0.00625020
eigenvalues EBANDS = -2437.57203943
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.11964853 eV
energy without entropy = -386.11339833 energy(sigma->0) = -386.11756513
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10678
total energy-change (2. order) :-0.3235594E+01 (-0.1069397E+00)
number of electron 674.0000010 magnetization 43.8828496
augmentation part 200.4008605 magnetization 29.5096906
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.384934 electrons x Angstroem
Tr[quadrupol] -14410.720907
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004335 eV
added-field ion interaction 27.355261 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66844E+00 rms(broyden)= 0.66842E+00
rms(prec ) = 0.72989E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7119
2.2361 1.4961 1.2741 0.7279 0.7279 0.7194 0.4459 0.4459 0.1260 0.3641
0.2508 0.2508 0.1900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1381.00320747
Ewald energy TEWEN = 352816.30730059
-Hartree energ DENC = -402837.07590977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.05884411
PAW double counting = 63770.92344039 -62149.15427622
entropy T*S EENTRO = -0.01077389
eigenvalues EBANDS = -2450.35770805
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.35524206 eV
energy without entropy = -389.34446817 energy(sigma->0) = -389.35165076
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10793
total energy-change (2. order) :-0.3135865E+01 (-0.7442167E-01)
number of electron 674.0000010 magnetization 41.3133292
augmentation part 200.4792963 magnetization 27.7103218
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.441441 electrons x Angstroem
Tr[quadrupol] -14408.933943
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005701 eV
added-field ion interaction 31.370866 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87980E+00 rms(broyden)= 0.87979E+00
rms(prec ) = 0.10910E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7295
2.1450 2.1450 0.7922 0.7922 0.8957 0.8957 0.5364 0.4508 0.4508 0.1260
0.2884 0.2712 0.2323 0.1907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1385.01744689
Ewald energy TEWEN = 352816.30730059
-Hartree energ DENC = -402801.88432014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.12392778
PAW double counting = 63742.67655649 -62121.23613317
entropy T*S EENTRO = -0.01538381
eigenvalues EBANDS = -2490.43113532
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.49110738 eV
energy without entropy = -392.47572357 energy(sigma->0) = -392.48597944
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11333
total energy-change (2. order) :-0.3131646E+01 (-0.9148055E-01)
number of electron 674.0000010 magnetization 39.0642611
augmentation part 200.5094481 magnetization 26.4716339
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.494189 electrons x Angstroem
Tr[quadrupol] -14408.023523
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007145 eV
added-field ion interaction 30.695992 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97940E+00 rms(broyden)= 0.97939E+00
rms(prec ) = 0.12312E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7302
2.2953 2.2953 0.9277 0.9277 0.8054 0.8054 0.5668 0.4393 0.4393 0.1260
0.3592 0.3068 0.2346 0.2346 0.1895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1384.34112865
Ewald energy TEWEN = 352816.30730059
-Hartree energ DENC = -402788.21880543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.14874651
PAW double counting = 63635.88417598 -62014.07806069
entropy T*S EENTRO = -0.01309015
eigenvalues EBANDS = -2504.94478171
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.62275293 eV
energy without entropy = -395.60966278 energy(sigma->0) = -395.61838955
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11249
total energy-change (2. order) :-0.2080468E+01 (-0.6298104E-01)
number of electron 674.0000010 magnetization 35.1618215
augmentation part 200.4775144 magnetization 23.4155785
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.468479 electrons x Angstroem
Tr[quadrupol] -14408.412998
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006421 eV
added-field ion interaction 27.701302 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88839E+00 rms(broyden)= 0.88838E+00
rms(prec ) = 0.11115E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7819
2.5578 2.5578 1.2408 1.2408 0.7142 0.7142 0.6510 0.6510 0.4225 0.4225
0.1260 0.3226 0.2486 0.2486 0.1905 0.2011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1381.34716272
Ewald energy TEWEN = 352816.30730059
-Hartree energ DENC = -402799.68290938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.74103711
PAW double counting = 63541.47824370 -61919.11549194
entropy T*S EENTRO = -0.01573151
eigenvalues EBANDS = -2491.71346567
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.70322107 eV
energy without entropy = -397.68748956 energy(sigma->0) = -397.69797723
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12141
total energy-change (2. order) :-0.3052361E+01 (-0.1223421E+00)
number of electron 674.0000010 magnetization 31.5215360
augmentation part 200.3157098 magnetization 21.3666673
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.349561 electrons x Angstroem
Tr[quadrupol] -14410.192581
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003575 eV
added-field ion interaction 20.669633 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71422E+00 rms(broyden)= 0.71421E+00
rms(prec ) = 0.86158E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8177
3.3968 2.3496 1.4081 1.4081 0.7200 0.7200 0.6664 0.6664 0.4376 0.4376
0.3852 0.1260 0.3017 0.2604 0.2346 0.1915 0.1915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.31834023
Ewald energy TEWEN = 352816.30730059
-Hartree energ DENC = -402842.37788383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.52245994
PAW double counting = 63451.04845303 -61828.10249946
entropy T*S EENTRO = -0.01988559
eigenvalues EBANDS = -2443.40249996
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.75558174 eV
energy without entropy = -400.73569614 energy(sigma->0) = -400.74895320
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11877
total energy-change (2. order) :-0.2821385E+01 (-0.7707194E-01)
number of electron 674.0000010 magnetization 30.6769796
augmentation part 200.1846146 magnetization 22.1181198
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.204152 electrons x Angstroem
Tr[quadrupol] -14412.037638
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001219 eV
added-field ion interaction 10.244234 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60775E+00 rms(broyden)= 0.60774E+00
rms(prec ) = 0.70354E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7868
3.4317 2.3899 1.4350 1.4350 0.7208 0.7208 0.6498 0.6498 0.4403 0.4403
0.3734 0.1260 0.3051 0.2645 0.2294 0.1912 0.1795 0.1795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.89529601
Ewald energy TEWEN = 352816.30730059
-Hartree energ DENC = -402881.31623912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.25527862
PAW double counting = 63393.81485250 -61770.68358422
entropy T*S EENTRO = -0.02073902
eigenvalues EBANDS = -2394.77976505
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.57696637 eV
energy without entropy = -403.55622735 energy(sigma->0) = -403.57005337
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10411
total energy-change (2. order) :-0.6897082E+00 (-0.6082680E-02)
number of electron 674.0000010 magnetization 28.8385797
augmentation part 200.1713796 magnetization 20.5950049
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.161635 electrons x Angstroem
Tr[quadrupol] -14412.468949
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000764 eV
added-field ion interaction 7.146228 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56118E+00 rms(broyden)= 0.56118E+00
rms(prec ) = 0.64010E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8117
3.7245 2.3714 1.4908 1.4908 0.7115 0.7115 0.6409 0.6409 0.5755 0.5755
0.4251 0.4251 0.1260 0.3401 0.2950 0.2580 0.2361 0.1915 0.1915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.79774510
Ewald energy TEWEN = 352816.30730059
-Hartree energ DENC = -402888.95843177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.64643174
PAW double counting = 63370.46753582 -61747.24869416
entropy T*S EENTRO = -0.02069852
eigenvalues EBANDS = -2384.20849667
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.26667455 eV
energy without entropy = -404.24597603 energy(sigma->0) = -404.25977504
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11620
total energy-change (2. order) :-0.1338023E+01 (-0.1959717E-01)
number of electron 674.0000010 magnetization 24.6713080
augmentation part 200.1314948 magnetization 17.2223941
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.075915 electrons x Angstroem
Tr[quadrupol] -14413.563655
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000169 eV
added-field ion interaction 3.356381 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53665E+00 rms(broyden)= 0.53665E+00
rms(prec ) = 0.59164E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8496
4.2494 2.3156 1.5887 1.5887 0.8784 0.8784 0.7275 0.7275 0.6672 0.6672
0.4273 0.4273 0.3621 0.1260 0.2988 0.2572 0.2367 0.1926 0.1918 0.1839
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.00849360
Ewald energy TEWEN = 352816.30730059
-Hartree energ DENC = -402904.80696597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.54236134
PAW double counting = 63337.75946789 -61714.45845457
entropy T*S EENTRO = -0.02404725
eigenvalues EBANDS = -2364.88348634
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.60469741 eV
energy without entropy = -405.58065017 energy(sigma->0) = -405.59668166
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13350
total energy-change (2. order) :-0.2401746E+01 (-0.6229157E-01)
number of electron 674.0000010 magnetization 22.8733371
augmentation part 200.0891477 magnetization 17.4169548
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.111508 electrons x Angstroem
Tr[quadrupol] -14415.771050
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000364 eV
added-field ion interaction -4.264632 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52786E+00 rms(broyden)= 0.52786E+00
rms(prec ) = 0.55836E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8063
4.2228 2.3077 1.5693 1.5693 0.8459 0.8459 0.7268 0.7268 0.6653 0.6653
0.4270 0.4270 0.3599 0.1260 0.2985 0.2571 0.2368 0.1931 0.1914 0.1844
0.0852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.38728607
Ewald energy TEWEN = 352816.30730059
-Hartree energ DENC = -402934.44196092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.54798656
PAW double counting = 63287.48027148 -61664.22698535
entropy T*S EENTRO = -0.02432856
eigenvalues EBANDS = -2327.98664656
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.00644338 eV
energy without entropy = -407.98211482 energy(sigma->0) = -407.99833386
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11262
total energy-change (2. order) :-0.8085061E+00 (-0.9656661E-02)
number of electron 674.0000010 magnetization 24.6692510
augmentation part 200.0656834 magnetization 20.0759282
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.190593 electrons x Angstroem
Tr[quadrupol] -14416.641631
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001063 eV
added-field ion interaction -6.720589 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52600E+00 rms(broyden)= 0.52600E+00
rms(prec ) = 0.55820E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8383
4.2695 2.2369 1.4470 1.4819 1.4819 0.8624 0.8624 0.7482 0.7482 0.6837
0.6837 0.4275 0.4275 0.3684 0.1260 0.3014 0.2570 0.2378 0.2378 0.1915
0.1915 0.1709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.93062944
Ewald energy TEWEN = 352816.30730059
-Hartree energ DENC = -402944.28742144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.85996484
PAW double counting = 63265.73913069 -61642.51752361
entropy T*S EENTRO = -0.01931347
eigenvalues EBANDS = -2315.77834987
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.81494951 eV
energy without entropy = -408.79563604 energy(sigma->0) = -408.80851169
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10837
total energy-change (2. order) : 0.7491167E+00 (-0.7029483E-02)
number of electron 674.0000010 magnetization 27.0646475
augmentation part 200.0963347 magnetization 21.5036250
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.116797 electrons x Angstroem
Tr[quadrupol] -14415.816530
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000399 eV
added-field ion interaction -4.118411 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51314E+00 rms(broyden)= 0.51314E+00
rms(prec ) = 0.54042E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8866
4.2454 2.8535 2.2702 1.4598 1.4598 0.9789 0.9789 0.7398 0.7398 0.6948
0.6948 0.4293 0.4293 0.3814 0.1260 0.3003 0.2799 0.2799 0.2564 0.2370
0.1915 0.1915 0.1728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.53347113
Ewald energy TEWEN = 352816.30730059
-Hartree energ DENC = -402934.71230522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.50906554
PAW double counting = 63290.20604950 -61667.05350623
entropy T*S EENTRO = -0.02465097
eigenvalues EBANDS = -2327.78189045
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.06583281 eV
energy without entropy = -408.04118183 energy(sigma->0) = -408.05761581
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11485
total energy-change (2. order) : 0.6013883E+00 (-0.9005742E-02)
number of electron 674.0000010 magnetization 30.3529006
augmentation part 200.1352573 magnetization 23.4053339
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.011559 electrons x Angstroem
Tr[quadrupol] -14414.767899
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction -0.890396 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48352E+00 rms(broyden)= 0.48352E+00
rms(prec ) = 0.50351E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9747
4.9395 4.3830 2.3359 1.4803 1.4803 1.0940 1.0940 0.7359 0.7359 0.6845
0.6845 0.4293 0.4293 0.4130 0.4130 0.3470 0.1260 0.2992 0.2565 0.2381
0.2381 0.1915 0.1915 0.1721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.76188175
Ewald energy TEWEN = 352816.30730059
-Hartree energ DENC = -402921.64815883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.08857629
PAW double counting = 63304.58342841 -61681.48221453
entropy T*S EENTRO = -0.02534741
eigenvalues EBANDS = -2344.00054405
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.46444446 eV
energy without entropy = -407.43909706 energy(sigma->0) = -407.45599533
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11854
total energy-change (2. order) : 0.2086966E+00 (-0.9849463E-02)
number of electron 674.0000010 magnetization 34.0301425
augmentation part 200.1558809 magnetization 25.2967314
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.073908 electrons x Angstroem
Tr[quadrupol] -14414.018672
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000160 eV
added-field ion interaction 7.236865 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48501E+00 rms(broyden)= 0.48500E+00
rms(prec ) = 0.49899E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0368
6.8225 4.5096 2.3570 1.5064 1.5064 1.1327 1.1327 0.7347 0.7347 0.6569
0.6569 0.5287 0.5287 0.4256 0.4256 0.3506 0.1260 0.3004 0.2553 0.2470
0.2377 0.1720 0.1926 0.1907 0.1878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.88898650
Ewald energy TEWEN = 352816.30730059
-Hartree energ DENC = -402910.61746773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.56348797
PAW double counting = 63311.22373194 -61688.11583119
entropy T*S EENTRO = -0.01564150
eigenvalues EBANDS = -2363.44094776
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.25574787 eV
energy without entropy = -407.24010637 energy(sigma->0) = -407.25053403
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11942
total energy-change (2. order) : 0.9758091E-01 (-0.1041489E-01)
number of electron 674.0000010 magnetization 29.4417837
augmentation part 200.1471851 magnetization 19.4991631
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 0.151864 electrons x Angstroem
Tr[quadrupol] -14413.359929
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000675 eV
added-field ion interaction 16.229440 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53663E+00 rms(broyden)= 0.53662E+00
rms(prec ) = 0.54235E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9155
4.9878 3.3576 2.3099 1.5099 1.5099 0.9495 1.1108 1.1108 0.7360 0.7360
0.6808 0.6808 0.5175 0.4973 0.4263 0.4263 0.1260 0.3419 0.3003 0.2564
0.2489 0.2376 0.1719 0.1921 0.1910 0.1892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.88104664
Ewald energy TEWEN = 352816.30730059
-Hartree energ DENC = -402903.22923104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.08339467
PAW double counting = 63325.85759339 -61702.77790303
entropy T*S EENTRO = -0.01077485
eigenvalues EBANDS = -2380.22022664
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.15816696 eV
energy without entropy = -407.14739211 energy(sigma->0) = -407.15457534
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11522
total energy-change (2. order) :-0.1184111E+01 (-0.1080562E-01)
number of electron 674.0000010 magnetization 16.4885856
augmentation part 200.1385252 magnetization 7.9858909
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.005124 electrons x Angstroem
Tr[quadrupol] -14414.516632
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.364119 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46976E+00 rms(broyden)= 0.46976E+00
rms(prec ) = 0.47752E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0186
7.6314 2.3873 2.3873 2.1725 1.6607 1.6607 1.0703 1.0703 0.7361 0.7361
0.7160 0.7160 0.5852 0.5505 0.4264 0.4264 0.1260 0.3614 0.3105 0.2874
0.2594 0.2375 0.2468 0.1915 0.1915 0.1719 0.1845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.28816143
Ewald energy TEWEN = 352816.30730059
-Hartree energ DENC = -402921.37136399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.67268578
PAW double counting = 63288.24937851 -61665.05827161
entropy T*S EENTRO = -0.01399781
eigenvalues EBANDS = -2345.36680411
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.34227789 eV
energy without entropy = -408.32828008 energy(sigma->0) = -408.33761195
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15557
total energy-change (2. order) :-0.2016186E+01 (-0.1370004E+00)
number of electron 674.0000010 magnetization 5.4301295
augmentation part 200.0380508 magnetization 2.6993091
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.434110 electrons x Angstroem
Tr[quadrupol] -14420.464510
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005513 eV
added-field ion interaction -16.602540 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58808E+00 rms(broyden)= 0.58804E+00
rms(prec ) = 0.62869E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1257
10.5360 2.6648 2.6648 2.0977 1.7729 1.7729 1.0201 1.0201 0.7368 0.7368
0.7789 0.7789 0.5963 0.5963 0.4269 0.4269 0.3769 0.1260 0.3364 0.2982
0.2825 0.2552 0.2373 0.2424 0.1915 0.1915 0.1719 0.1822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.04422793
Ewald energy TEWEN = 352816.30730059
-Hartree energ DENC = -402995.94326071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.94066671
PAW double counting = 63200.16208815 -61576.94316276
entropy T*S EENTRO = -0.00548315
eigenvalues EBANDS = -2254.87147394
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.35846387 eV
energy without entropy = -410.35298072 energy(sigma->0) = -410.35663615
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14685
total energy-change (2. order) :-0.1108027E+01 (-0.4675982E-01)
number of electron 674.0000010 magnetization 2.6340083
augmentation part 200.0380414 magnetization 1.8613119
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.722979 electrons x Angstroem
Tr[quadrupol] -14425.143075
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015291 eV
added-field ion interaction -21.179071 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48171E+00 rms(broyden)= 0.48170E+00
rms(prec ) = 0.56630E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1528
12.2686 2.5368 2.5368 2.0407 1.8264 1.8264 0.9250 0.9250 0.8708 0.8708
0.7376 0.7376 0.6142 0.6142 0.4264 0.4264 0.4068 0.1260 0.3450 0.3176
0.3085 0.2617 0.2617 0.2378 0.2449 0.1914 0.1914 0.1719 0.1828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.45791876
Ewald energy TEWEN = 352816.30730059
-Hartree energ DENC = -403044.44028610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.00514429
PAW double counting = 63141.01836254 -61517.97941219
entropy T*S EENTRO = 0.00449870
eigenvalues EBANDS = -2201.79065051
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.46649061 eV
energy without entropy = -411.47098931 energy(sigma->0) = -411.46799018
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11593
total energy-change (2. order) :-0.4675086E+00 (-0.6992516E-02)
number of electron 674.0000010 magnetization 3.0238509
augmentation part 200.0497825 magnetization 2.9730631
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.802547 electrons x Angstroem
Tr[quadrupol] -14425.354480
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018843 eV
added-field ion interaction -47.454844 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43799E+00 rms(broyden)= 0.43798E+00
rms(prec ) = 0.51269E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1453
12.6296 2.4811 2.4811 1.9840 1.8566 1.8566 0.9670 0.9670 0.9139 0.9139
0.7375 0.7375 0.5957 0.5957 0.4309 0.4309 0.4410 0.4410 0.3989 0.1260
0.3360 0.2998 0.2679 0.2540 0.2373 0.2415 0.1914 0.1914 0.1719 0.1824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1306.17859502
Ewald energy TEWEN = 352816.30730059
-Hartree energ DENC = -403055.32459824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.53142763
PAW double counting = 63145.83809387 -61523.03096073
entropy T*S EENTRO = 0.00379795
eigenvalues EBANDS = -2164.38828864
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.93399923 eV
energy without entropy = -411.93779718 energy(sigma->0) = -411.93526521
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10620
total energy-change (2. order) :-0.3217431E+00 (-0.2540252E-02)
number of electron 674.0000010 magnetization 3.4764171
augmentation part 200.0587389 magnetization 3.4412020
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.793628 electrons x Angstroem
Tr[quadrupol] -14424.595117
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018426 eV
added-field ion interaction -58.766804 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39688E+00 rms(broyden)= 0.39688E+00
rms(prec ) = 0.47266E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2007
14.0753 2.6067 2.6067 1.9783 1.9783 1.7646 1.2256 1.2256 0.9589 0.9589
0.7367 0.7367 0.6363 0.6363 0.5673 0.5673 0.4268 0.4268 0.3929 0.3468
0.1260 0.3010 0.2769 0.2568 0.2456 0.2374 0.1719 0.1915 0.1915 0.1835
0.1862
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1294.86705110
Ewald energy TEWEN = 352816.30730059
-Hartree energ DENC = -403052.23730556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.19121308
PAW double counting = 63166.87613763 -61544.28691036
entropy T*S EENTRO = 0.00332480
eigenvalues EBANDS = -2155.92718694
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.25574234 eV
energy without entropy = -412.25906715 energy(sigma->0) = -412.25685061
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11997
total energy-change (2. order) :-0.6947493E+00 (-0.8150818E-02)
number of electron 674.0000010 magnetization 1.4732774
augmentation part 200.0808420 magnetization 1.3512418
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.806160 electrons x Angstroem
Tr[quadrupol] -14424.011269
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019013 eV
added-field ion interaction -64.505359 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30230E+00 rms(broyden)= 0.30230E+00
rms(prec ) = 0.34088E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2722
16.7500 2.6134 2.6134 2.0838 2.0838 1.6619 1.3404 1.3404 0.9388 0.9388
0.7361 0.7361 0.7029 0.7029 0.5825 0.5825 0.4265 0.4265 0.4257 0.3650
0.1260 0.3219 0.3007 0.2588 0.2588 0.2377 0.2445 0.1914 0.1914 0.1821
0.1719 0.1733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1289.12790983
Ewald energy TEWEN = 352816.30730059
-Hartree energ DENC = -403038.42293882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.35357300
PAW double counting = 63202.84777926 -61580.79600661
entropy T*S EENTRO = 0.00071271
eigenvalues EBANDS = -2163.31945494
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.95049168 eV
energy without entropy = -412.95120439 energy(sigma->0) = -412.95072925
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11689
total energy-change (2. order) :-0.4890780E+00 (-0.5937311E-02)
number of electron 674.0000010 magnetization 0.0030812
augmentation part 200.1078581 magnetization 0.1870415
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.888978 electrons x Angstroem
Tr[quadrupol] -14425.576547
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.023120 eV
added-field ion interaction -44.608428 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19485E+00 rms(broyden)= 0.19484E+00
rms(prec ) = 0.20746E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3460
19.7525 2.4474 2.4474 2.0576 2.0576 1.8531 1.4837 1.4837 0.9834 0.9834
0.7365 0.7365 0.7509 0.7509 0.5855 0.5855 0.5063 0.4262 0.4262 0.3807
0.1260 0.3474 0.3031 0.2981 0.2648 0.2548 0.2375 0.2431 0.1914 0.1914
0.1824 0.1719 0.1699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1309.02073365
Ewald energy TEWEN = 352816.30730059
-Hartree energ DENC = -403030.44342423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.67855191
PAW double counting = 63192.52116085 -61570.80384276
entropy T*S EENTRO = 0.00194208
eigenvalues EBANDS = -2190.67262505
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.43956963 eV
energy without entropy = -413.44151171 energy(sigma->0) = -413.44021699
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10729
total energy-change (2. order) :-0.3745120E+00 (-0.2474795E-02)
number of electron 674.0000010 magnetization -0.3195581
augmentation part 200.1259496 magnetization 0.0760904
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.848502 electrons x Angstroem
Tr[quadrupol] -14425.397713
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.021062 eV
added-field ion interaction -52.703770 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22567E+00 rms(broyden)= 0.22566E+00
rms(prec ) = 0.27243E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3758
21.4094 2.3705 2.3705 2.1706 2.1706 1.7505 1.5552 1.5552 1.0532 1.0532
0.7371 0.7371 0.7792 0.7792 0.5569 0.5569 0.4761 0.4761 0.4278 0.4278
0.3977 0.3642 0.1260 0.3007 0.2861 0.2566 0.2511 0.2380 0.2380 0.1914
0.1914 0.1824 0.1719 0.1698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1300.92744920
Ewald energy TEWEN = 352816.30730059
-Hartree energ DENC = -403023.65880072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.19791564
PAW double counting = 63171.58855848 -61549.91312922
entropy T*S EENTRO = 0.00509338
eigenvalues EBANDS = -2189.21910231
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.81408165 eV
energy without entropy = -413.81917503 energy(sigma->0) = -413.81577944
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10492
total energy-change (2. order) :-0.1748933E+00 (-0.1291954E-02)
number of electron 674.0000010 magnetization -0.0527266
augmentation part 200.1504402 magnetization 0.3849446
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.817002 electrons x Angstroem
Tr[quadrupol] -14424.882031
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019527 eV
added-field ion interaction -55.622391 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22265E+00 rms(broyden)= 0.22265E+00
rms(prec ) = 0.27421E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3804
22.1875 2.3856 2.3856 2.3573 2.3573 1.5758 1.5758 1.4701 1.0856 1.0856
0.7374 0.7374 0.8339 0.8339 0.5779 0.5779 0.5568 0.5568 0.4267 0.4267
0.4009 0.3619 0.1260 0.3016 0.2949 0.2564 0.2564 0.2383 0.2413 0.1914
0.1914 0.1971 0.1824 0.1719 0.1695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1298.01036357
Ewald energy TEWEN = 352816.30730059
-Hartree energ DENC = -403010.53150716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.91125354
PAW double counting = 63175.14974129 -61553.64107844
entropy T*S EENTRO = 0.00499750
eigenvalues EBANDS = -2199.15067912
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.98897491 eV
energy without entropy = -413.99397242 energy(sigma->0) = -413.99064075
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10660
total energy-change (2. order) :-0.5075330E-01 (-0.1080517E-02)
number of electron 674.0000010 magnetization 0.4244790
augmentation part 200.1774424 magnetization 0.7928491
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.788583 electrons x Angstroem
Tr[quadrupol] -14424.246584
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018193 eV
added-field ion interaction -53.687621 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16992E+00 rms(broyden)= 0.16992E+00
rms(prec ) = 0.20471E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3631
22.2656 2.4168 2.4168 2.4739 2.4739 1.5337 1.5337 1.3450 1.0837 1.0837
0.9225 0.9225 0.7372 0.7372 0.6342 0.6342 0.5687 0.5687 0.4265 0.4265
0.4200 0.3631 0.1260 0.3114 0.2982 0.2770 0.2612 0.2495 0.2375 0.2435
0.1914 0.1914 0.1824 0.1719 0.1742 0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1299.94646832
Ewald energy TEWEN = 352816.30730059
-Hartree energ DENC = -402991.55686587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.73583519
PAW double counting = 63187.34263832 -61566.04494682
entropy T*S EENTRO = 0.00319494
eigenvalues EBANDS = -2219.72398620
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.03972821 eV
energy without entropy = -414.04292316 energy(sigma->0) = -414.04079319
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10807
total energy-change (2. order) :-0.1475778E+00 (-0.9389273E-03)
number of electron 674.0000010 magnetization 1.0576985
augmentation part 200.1998339 magnetization 1.3264675
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.751134 electrons x Angstroem
Tr[quadrupol] -14423.391868
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016506 eV
added-field ion interaction -51.138014 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11528E+00 rms(broyden)= 0.11528E+00
rms(prec ) = 0.12994E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3384
22.0614 2.5300 2.5300 2.4468 2.4468 1.4204 1.4204 1.4049 1.0935 1.0935
1.0445 1.0445 0.7366 0.7366 0.6658 0.6658 0.5754 0.5754 0.4265 0.4265
0.4378 0.3659 0.1260 0.3058 0.2978 0.2922 0.2922 0.2553 0.2504 0.2385
0.2385 0.1914 0.1914 0.1824 0.1719 0.1706 0.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1302.49776219
Ewald energy TEWEN = 352816.30730059
-Hartree energ DENC = -402969.29496185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.47870713
PAW double counting = 63197.37056307 -61576.20389279
entropy T*S EENTRO = 0.00139721
eigenvalues EBANDS = -2244.29481486
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.18730600 eV
energy without entropy = -414.18870322 energy(sigma->0) = -414.18777174
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11154
total energy-change (2. order) :-0.1907598E+00 (-0.9593175E-03)
number of electron 674.0000010 magnetization 2.1807978
augmentation part 200.2140943 magnetization 2.2966679
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.685277 electrons x Angstroem
Tr[quadrupol] -14422.241598
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013738 eV
added-field ion interaction -46.654433 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86357E-01 rms(broyden)= 0.86356E-01
rms(prec ) = 0.93134E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3310
21.5470 2.6760 2.6760 2.4811 2.4811 1.5877 1.4187 1.4187 1.2137 1.2137
1.0492 1.0492 0.7364 0.7364 0.6864 0.6864 0.6131 0.6131 0.5233 0.5233
0.4267 0.4267 0.3726 0.3726 0.1260 0.3050 0.2945 0.2654 0.2579 0.2462
0.2386 0.2386 0.1914 0.1914 0.1824 0.1718 0.1711 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1306.98411033
Ewald energy TEWEN = 352816.30730059
-Hartree energ DENC = -402940.87602066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.19422127
PAW double counting = 63200.68958773 -61579.51522072
entropy T*S EENTRO = -0.00000521
eigenvalues EBANDS = -2277.11267246
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.37806584 eV
energy without entropy = -414.37806062 energy(sigma->0) = -414.37806410
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12098
total energy-change (2. order) :-0.1356787E+00 (-0.1864532E-02)
number of electron 674.0000010 magnetization 2.5110028
augmentation part 200.2326884 magnetization 2.3216158
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.558184 electrons x Angstroem
Tr[quadrupol] -14420.430800
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009115 eV
added-field ion interaction -36.336362 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85714E-01 rms(broyden)= 0.85711E-01
rms(prec ) = 0.88203E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3281
21.3832 2.8326 2.8326 2.4729 2.4729 1.9391 1.5131 1.5131 1.1804 1.1804
1.0226 1.0226 0.7368 0.7368 0.7609 0.7609 0.6733 0.6733 0.5410 0.5410
0.4267 0.4267 0.4036 0.1260 0.3522 0.3522 0.3032 0.2941 0.2673 0.2569
0.2466 0.2384 0.2384 0.1914 0.1914 0.1824 0.1718 0.1710 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.30680483
Ewald energy TEWEN = 352816.30730059
-Hartree energ DENC = -402895.42689343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.92137324
PAW double counting = 63205.62195712 -61584.44283983
entropy T*S EENTRO = -0.00001482
eigenvalues EBANDS = -2332.75206557
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.51374455 eV
energy without entropy = -414.51372974 energy(sigma->0) = -414.51373962
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11741
total energy-change (2. order) :-0.8720524E-01 (-0.1403624E-02)
number of electron 674.0000010 magnetization 1.7518366
augmentation part 200.2562189 magnetization 1.4144348
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.441124 electrons x Angstroem
Tr[quadrupol] -14419.023047
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005693 eV
added-field ion interaction -23.451506 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90141E-01 rms(broyden)= 0.90139E-01
rms(prec ) = 0.92856E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3409
21.5676 2.9413 2.9413 2.4826 2.4826 2.6294 1.4859 1.4859 1.2251 1.2251
0.9843 0.9843 0.7368 0.7368 0.8738 0.8738 0.6866 0.6866 0.5779 0.5779
0.4885 0.4267 0.4267 0.3715 0.3715 0.1260 0.3216 0.3040 0.2932 0.2657
0.2569 0.2466 0.2382 0.2382 0.1914 0.1914 0.1824 0.1718 0.1710 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.19508254
Ewald energy TEWEN = 352816.30730059
-Hartree energ DENC = -402854.19852735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.70750443
PAW double counting = 63201.93678214 -61580.76274043
entropy T*S EENTRO = 0.00124706
eigenvalues EBANDS = -2386.73823209
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.60094980 eV
energy without entropy = -414.60219686 energy(sigma->0) = -414.60136549
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11120
total energy-change (2. order) :-0.1076461E+00 (-0.8319643E-03)
number of electron 674.0000010 magnetization 1.1554455
augmentation part 200.2766207 magnetization 0.9216541
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.379141 electrons x Angstroem
Tr[quadrupol] -14418.333391
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004205 eV
added-field ion interaction -14.500263 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64275E-01 rms(broyden)= 0.64273E-01
rms(prec ) = 0.68362E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3624
21.4929 4.9908 2.4947 2.4947 2.5721 2.5721 1.4004 1.4004 1.4056 1.4056
0.9552 0.9552 0.7367 0.7367 0.8251 0.8251 0.7143 0.7143 0.6555 0.6555
0.4929 0.4267 0.4267 0.4368 0.1260 0.3671 0.3671 0.3111 0.2966 0.2836
0.2653 0.2573 0.2459 0.2383 0.2383 0.1914 0.1914 0.1824 0.1718 0.1710
0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.14781300
Ewald energy TEWEN = 352816.30730059
-Hartree energ DENC = -402827.78101165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.51567696
PAW double counting = 63192.45214116 -61571.27335293
entropy T*S EENTRO = 0.00022774
eigenvalues EBANDS = -2422.02802410
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.70859592 eV
energy without entropy = -414.70882366 energy(sigma->0) = -414.70867184
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11918
total energy-change (2. order) :-0.6659697E-01 (-0.1349769E-02)
number of electron 674.0000010 magnetization 1.1207095
augmentation part 200.3025046 magnetization 0.9606704
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.289535 electrons x Angstroem
Tr[quadrupol] -14416.865074
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002452 eV
added-field ion interaction -9.345541 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56402E-01 rms(broyden)= 0.56400E-01
rms(prec ) = 0.62994E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3835
21.3483 6.8562 2.4920 2.4920 2.3669 1.8217 1.8217 1.3615 1.3615 1.4249
1.4249 0.9534 0.9534 0.7367 0.7367 0.8322 0.8322 0.6680 0.6680 0.5837
0.5837 0.5048 0.4267 0.4267 0.4011 0.3578 0.3578 0.1260 0.3031 0.2935
0.2726 0.2638 0.2568 0.2461 0.2382 0.2382 0.1914 0.1914 0.1824 0.1718
0.1710 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.30428754
Ewald energy TEWEN = 352816.30730059
-Hartree energ DENC = -402789.72916665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.33944225
PAW double counting = 63196.39345302 -61575.28539547
entropy T*S EENTRO = -0.00008678
eigenvalues EBANDS = -2465.05566070
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.77519290 eV
energy without entropy = -414.77510611 energy(sigma->0) = -414.77516397
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11131
total energy-change (2. order) :-0.8219395E-01 (-0.5870190E-03)
number of electron 674.0000010 magnetization 0.8801487
augmentation part 200.3097833 magnetization 0.7077692
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.241934 electrons x Angstroem
Tr[quadrupol] -14415.978606
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001712 eV
added-field ion interaction -7.087258 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59197E-01 rms(broyden)= 0.59196E-01
rms(prec ) = 0.65400E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3942
21.5674 7.3114 2.4930 2.4930 2.6041 2.1209 2.1209 1.4181 1.4181 1.2873
1.2873 0.9803 0.9803 0.7368 0.7368 0.8590 0.8590 0.6781 0.6781 0.5939
0.5939 0.4268 0.4268 0.4535 0.4535 0.3716 0.3716 0.1260 0.3254 0.3026
0.2944 0.2699 0.2586 0.2559 0.2459 0.2383 0.2383 0.1914 0.1914 0.1824
0.1718 0.1710 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.56331146
Ewald energy TEWEN = 352816.30730059
-Hartree energ DENC = -402769.72295034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.21082337
PAW double counting = 63214.70785405 -61593.72605931
entropy T*S EENTRO = -0.00010495
eigenvalues EBANDS = -2487.14819503
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.85738685 eV
energy without entropy = -414.85728189 energy(sigma->0) = -414.85735186
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10797
total energy-change (2. order) :-0.6404274E-01 (-0.3117014E-03)
number of electron 674.0000010 magnetization 0.2610562
augmentation part 200.3083382 magnetization 0.1402499
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.246167 electrons x Angstroem
Tr[quadrupol] -14415.861644
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001773 eV
added-field ion interaction -6.476799 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49790E-01 rms(broyden)= 0.49790E-01
rms(prec ) = 0.54227E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4021
21.8933 7.4754 2.4963 2.4963 2.6030 2.3332 2.3332 1.4576 1.4576 1.2822
1.2822 0.9936 0.9936 0.9240 0.9240 0.7368 0.7368 0.7002 0.7002 0.6272
0.6272 0.5205 0.5205 0.4267 0.4267 0.4104 0.1260 0.3599 0.3599 0.3046
0.2994 0.2919 0.2658 0.2573 0.2510 0.2460 0.2382 0.2382 0.1914 0.1914
0.1824 0.1718 0.1710 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.17370920
Ewald energy TEWEN = 352816.30730059
-Hartree energ DENC = -402767.41010389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.15079660
PAW double counting = 63225.18710586 -61604.27659043
entropy T*S EENTRO = -0.00038547
eigenvalues EBANDS = -2490.00389536
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.92142958 eV
energy without entropy = -414.92104412 energy(sigma->0) = -414.92130110
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11560
total energy-change (2. order) :-0.5790896E-01 (-0.5242886E-03)
number of electron 674.0000010 magnetization -0.1260020
augmentation part 200.2996625 magnetization -0.1177882
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.277086 electrons x Angstroem
Tr[quadrupol] -14416.024678
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002246 eV
added-field ion interaction -7.290278 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30772E-01 rms(broyden)= 0.30771E-01
rms(prec ) = 0.32361E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4159
22.6735 6.0514 2.3750 2.3750 2.7680 1.8827 1.6657 1.6657 1.4128 1.4128
0.9691 0.9691 0.7747 0.7747 0.6903 0.6903 0.6354 0.6354 0.5305 0.4497
0.4497 0.1297 0.3907 0.3562 0.3562 0.3586 0.1672 0.1710 0.1718 0.1824
0.1919 0.1919 0.2969 0.2939 0.2842 0.2665 0.2405 0.2405 0.2471 0.2456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.35975704
Ewald energy TEWEN = 352816.30730059
-Hartree energ DENC = -402773.13681969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.13224238
PAW double counting = 63223.59890743 -61602.66571429
entropy T*S EENTRO = -0.00064831
eigenvalues EBANDS = -2483.52499700
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.97933855 eV
energy without entropy = -414.97869023 energy(sigma->0) = -414.97912244
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11892
total energy-change (2. order) :-0.2305412E-01 (-0.5705897E-03)
number of electron 674.0000010 magnetization 0.3954524
augmentation part 200.2788877 magnetization 0.4811621
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.322433 electrons x Angstroem
Tr[quadrupol] -14416.353949
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003041 eV
added-field ion interaction -10.407433 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31117E-01 rms(broyden)= 0.31115E-01
rms(prec ) = 0.37777E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4313
21.9465 7.7498 2.4055 2.4055 2.7378 2.0216 1.8399 1.8399 1.4398 1.4398
0.9650 0.9650 0.7712 0.7712 0.7259 0.7259 0.6870 0.6870 0.5269 0.4586
0.4586 0.3815 0.3815 0.3571 0.3571 0.1417 0.3194 0.1672 0.1718 0.1710
0.1825 0.1920 0.1920 0.2973 0.2939 0.2738 0.2642 0.2474 0.2406 0.2406
0.2425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.24180707
Ewald energy TEWEN = 352816.30730059
-Hartree energ DENC = -402787.25695807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.19106580
PAW double counting = 63218.89422424 -61597.85934202
entropy T*S EENTRO = -0.00052003
eigenvalues EBANDS = -2466.47060355
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.00239267 eV
energy without entropy = -415.00187264 energy(sigma->0) = -415.00221932
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11506
total energy-change (2. order) :-0.5165131E-01 (-0.4070796E-03)
number of electron 674.0000010 magnetization 0.2862934
augmentation part 200.2661073 magnetization 0.2347562
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.306310 electrons x Angstroem
Tr[quadrupol] -14415.777315
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002745 eV
added-field ion interaction -10.800916 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20296E-01 rms(broyden)= 0.20295E-01
rms(prec ) = 0.21802E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4386
21.9087 8.5330 2.3828 2.3828 2.6828 2.1813 1.9272 1.9272 1.4991 1.4991
0.9766 0.9766 0.8731 0.8731 0.7038 0.7038 0.7122 0.7122 0.5426 0.4767
0.4767 0.4123 0.3846 0.3602 0.3602 0.1669 0.1703 0.1740 0.1718 0.1825
0.1947 0.1947 0.3041 0.3041 0.3006 0.2764 0.2689 0.2689 0.2456 0.2456
0.2414 0.2414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.84862086
Ewald energy TEWEN = 352816.30730059
-Hartree energ DENC = -402780.27108768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.14925613
PAW double counting = 63218.69131927 -61597.58681647
entropy T*S EENTRO = -0.00088254
eigenvalues EBANDS = -2473.14238745
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.05404398 eV
energy without entropy = -415.05316144 energy(sigma->0) = -415.05374980
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10518
total energy-change (2. order) :-0.2118135E-01 (-0.8245353E-04)
number of electron 674.0000010 magnetization 0.1143314
augmentation part 200.2632439 magnetization 0.0717735
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.316588 electrons x Angstroem
Tr[quadrupol] -14415.779298
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002932 eV
added-field ion interaction -11.163345 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13164E-01 rms(broyden)= 0.13164E-01
rms(prec ) = 0.14405E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4468
22.1373 9.2681 2.3867 2.3867 2.6431 2.0894 2.0894 2.0578 1.4955 1.4955
0.9724 0.9724 0.9332 0.9332 0.7091 0.7091 0.7414 0.6811 0.5720 0.5385
0.5385 0.4282 0.3594 0.3594 0.3738 0.3554 0.3554 0.1510 0.1673 0.1710
0.1718 0.1825 0.1923 0.1923 0.3067 0.2958 0.2958 0.2698 0.2653 0.2470
0.2407 0.2407 0.2425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.48600386
Ewald energy TEWEN = 352816.30730059
-Hartree energ DENC = -402780.54887032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.12967209
PAW double counting = 63212.50186980 -61591.34949284
entropy T*S EENTRO = -0.00087132
eigenvalues EBANDS = -2472.55147050
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.07522533 eV
energy without entropy = -415.07435401 energy(sigma->0) = -415.07493489
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10615
total energy-change (2. order) :-0.2577300E-01 (-0.5647628E-04)
number of electron 674.0000010 magnetization 0.0113941
augmentation part 200.2660115 magnetization -0.0016977
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.324235 electrons x Angstroem
Tr[quadrupol] -14415.774617
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003076 eV
added-field ion interaction -11.432972 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10477E-01 rms(broyden)= 0.10476E-01
rms(prec ) = 0.11853E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4513
22.2470 10.0338 2.3832 2.3832 2.6473 2.2236 2.2236 1.9002 1.5017 1.5017
0.9695 0.9695 0.9760 0.9760 0.8265 0.7164 0.7164 0.6969 0.6969 0.5418
0.5220 0.4303 0.3885 0.3885 0.1450 0.3792 0.3490 0.3490 0.3261 0.1673
0.1709 0.1718 0.1825 0.1922 0.1922 0.2976 0.2976 0.2808 0.2652 0.2615
0.2467 0.2407 0.2407 0.2416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.21623389
Ewald energy TEWEN = 352816.30730059
-Hartree energ DENC = -402779.96284804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.09779328
PAW double counting = 63208.11842248 -61586.94832998
entropy T*S EENTRO = -0.00077690
eigenvalues EBANDS = -2472.87942697
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.10099833 eV
energy without entropy = -415.10022143 energy(sigma->0) = -415.10073937
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11073
total energy-change (2. order) :-0.3673478E-01 (-0.6036362E-04)
number of electron 674.0000010 magnetization 0.1505711
augmentation part 200.2696878 magnetization 0.1552127
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.329215 electrons x Angstroem
Tr[quadrupol] -14415.661457
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003171 eV
added-field ion interaction -12.590841 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10350E-01 rms(broyden)= 0.10349E-01
rms(prec ) = 0.12337E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3701
18.1783 8.8413 2.4776 2.4776 2.3658 2.0953 2.0953 1.3966 1.3966 1.1103
1.1103 0.9051 0.9051 0.6683 0.6683 0.6550 0.6550 0.5471 0.5471 0.4374
0.4374 0.3935 0.3656 0.3656 0.3158 0.3080 0.2903 0.1671 0.1708 0.1739
0.1724 0.1824 0.2164 0.1925 0.2750 0.2648 0.2504 0.2398 0.2432 0.2470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.05826947
Ewald energy TEWEN = 352816.30730059
-Hartree energ DENC = -402778.63606422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.05621678
PAW double counting = 63206.97591875 -61585.81030854
entropy T*S EENTRO = -0.00062953
eigenvalues EBANDS = -2473.03906972
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.13773312 eV
energy without entropy = -415.13710358 energy(sigma->0) = -415.13752327
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10929
total energy-change (2. order) :-0.2591058E-01 (-0.3340000E-04)
number of electron 674.0000010 magnetization 0.0362562
augmentation part 200.2675936 magnetization 0.0121786
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.335490 electrons x Angstroem
Tr[quadrupol] -14415.643739
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003293 eV
added-field ion interaction -12.830817 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10911E-01 rms(broyden)= 0.10911E-01
rms(prec ) = 0.14094E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3711
18.1680 9.3273 2.4865 2.4865 2.3467 2.2100 2.2100 1.4739 1.4739 0.9297
0.9297 1.0881 1.0881 0.7112 0.7112 0.6991 0.6377 0.6377 0.5289 0.4479
0.4479 0.4022 0.3690 0.3690 0.3424 0.1671 0.1704 0.1745 0.1722 0.1824
0.1926 0.2115 0.3109 0.3109 0.2861 0.2713 0.2648 0.2400 0.2426 0.2474
0.2474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.81817199
Ewald energy TEWEN = 352816.30730059
-Hartree energ DENC = -402779.28681743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.03851121
PAW double counting = 63209.77905494 -61588.62675736
entropy T*S EENTRO = -0.00068512
eigenvalues EBANDS = -2472.14305583
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.16364370 eV
energy without entropy = -415.16295859 energy(sigma->0) = -415.16341533
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10705
total energy-change (2. order) :-0.3241730E-01 (-0.2004981E-04)
number of electron 674.0000010 magnetization -0.0083054
augmentation part 200.2680534 magnetization -0.0122887
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.343884 electrons x Angstroem
Tr[quadrupol] -14415.702204
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003460 eV
added-field ion interaction -13.151844 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57673E-02 rms(broyden)= 0.57670E-02
rms(prec ) = 0.71972E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3686
18.2996 9.3562 2.5690 2.5690 2.5989 2.2018 2.2018 1.4843 1.3327 1.3327
0.9491 0.9491 1.0363 1.0363 0.6597 0.6597 0.6364 0.6364 0.5252 0.4297
0.4297 0.4280 0.4280 0.3695 0.3695 0.3302 0.3128 0.2091 0.1671 0.1681
0.1823 0.1720 0.1720 0.1924 0.2990 0.2794 0.2682 0.2640 0.2473 0.2473
0.2400 0.2424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.49697742
Ewald energy TEWEN = 352816.30730059
-Hartree energ DENC = -402780.58094552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.00831263
PAW double counting = 63209.75814117 -61588.61585567
entropy T*S EENTRO = -0.00065106
eigenvalues EBANDS = -2470.51997387
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.19606100 eV
energy without entropy = -415.19540995 energy(sigma->0) = -415.19584398
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9499
total energy-change (2. order) :-0.1064561E-01 (-0.9651252E-05)
number of electron 674.0000010 magnetization -0.0155044
augmentation part 200.2668729 magnetization -0.0092055
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.355294 electrons x Angstroem
Tr[quadrupol] -14415.781315
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003693 eV
added-field ion interaction -14.648263 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35798E-02 rms(broyden)= 0.35793E-02
rms(prec ) = 0.39232E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3827
18.5175 9.6719 3.0034 2.5535 2.5535 2.3354 2.0374 1.6817 1.2330 1.2330
1.2686 1.2686 0.9125 0.9125 0.7264 0.7264 0.6332 0.6332 0.6154 0.5427
0.4571 0.4571 0.4016 0.4016 0.3673 0.3673 0.3160 0.3116 0.2984 0.1566
0.2017 0.1914 0.1671 0.1709 0.1715 0.1823 0.2752 0.2664 0.2560 0.2471
0.2471 0.2396 0.2429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.00032513
Ewald energy TEWEN = 352816.30730059
-Hartree energ DENC = -402783.79649084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.00619080
PAW double counting = 63210.87871771 -61589.74957438
entropy T*S EENTRO = -0.00069695
eigenvalues EBANDS = -2465.80311198
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.20670661 eV
energy without entropy = -415.20600966 energy(sigma->0) = -415.20647429
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9224
total energy-change (2. order) :-0.6202186E-02 (-0.8555453E-05)
number of electron 674.0000010 magnetization -0.0138832
augmentation part 200.2676239 magnetization -0.0055291
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.363417 electrons x Angstroem
Tr[quadrupol] -14415.799287
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003864 eV
added-field ion interaction -16.067457 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28217E-02 rms(broyden)= 0.28214E-02
rms(prec ) = 0.30718E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3990
18.5236 10.5070 3.3368 2.5409 2.5409 2.3787 2.0891 1.6381 1.4021 1.4021
1.2364 1.2364 0.9348 0.9348 0.7430 0.7430 0.7355 0.6327 0.6327 0.5369
0.5100 0.4305 0.4305 0.4217 0.3890 0.3621 0.3621 0.1448 0.1671 0.1714
0.1711 0.1823 0.1912 0.2006 0.3152 0.2987 0.3107 0.2745 0.2665 0.2548
0.2400 0.2459 0.2459 0.2442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.58096048
Ewald energy TEWEN = 352816.30730059
-Hartree energ DENC = -402785.47636496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.00240955
PAW double counting = 63210.74897148 -61589.62672156
entropy T*S EENTRO = -0.00066691
eigenvalues EBANDS = -2462.69943077
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.21290879 eV
energy without entropy = -415.21224188 energy(sigma->0) = -415.21268649
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8530
total energy-change (2. order) :-0.2980615E-02 (-0.5663976E-05)
number of electron 674.0000010 magnetization 0.0054853
augmentation part 200.2672678 magnetization 0.0128004
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.370227 electrons x Angstroem
Tr[quadrupol] -14415.800469
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004010 eV
added-field ion interaction -17.473178 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24590E-02 rms(broyden)= 0.24587E-02
rms(prec ) = 0.28802E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3113
11.6709 11.6709 3.5273 2.2907 2.2907 2.2409 2.0803 1.5842 1.5842 1.3175
0.9361 0.9361 0.8831 0.8831 0.6147 0.6147 0.5802 0.5802 0.4340 0.4340
0.1289 0.4224 0.4034 0.3871 0.3603 0.1997 0.1823 0.1670 0.1715 0.1715
0.3220 0.3106 0.3048 0.2756 0.2668 0.2355 0.2411 0.2530 0.2480 0.2480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.17509338
Ewald energy TEWEN = 352816.30730059
-Hartree energ DENC = -402786.90059095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.00196000
PAW double counting = 63210.28873017 -61589.16519673
entropy T*S EENTRO = -0.00069118
eigenvalues EBANDS = -2459.87312800
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.21588941 eV
energy without entropy = -415.21519822 energy(sigma->0) = -415.21565901
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7261
total energy-change (2. order) :-0.9944429E-03 (-0.2120296E-05)
number of electron 674.0000010 magnetization -0.0060335
augmentation part 200.2667347 magnetization -0.0037132
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.372901 electrons x Angstroem
Tr[quadrupol] -14415.820280
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004068 eV
added-field ion interaction -17.599353 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25957E-02 rms(broyden)= 0.25955E-02
rms(prec ) = 0.34722E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3214
11.9588 11.9588 3.6857 2.3438 2.3438 2.5402 2.0654 1.5858 1.5858 1.3642
0.9401 0.9401 0.8505 0.8505 0.8109 0.6410 0.6410 0.5162 0.4368 0.4368
0.4850 0.4186 0.1288 0.3876 0.3804 0.3578 0.3104 0.3104 0.1973 0.1824
0.1670 0.1714 0.1716 0.2218 0.2759 0.2668 0.2637 0.2411 0.2480 0.2480
0.2460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.04886093
Ewald energy TEWEN = 352816.30730059
-Hartree energ DENC = -402787.48449853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.00275527
PAW double counting = 63210.09344619 -61588.96668700
entropy T*S EENTRO = -0.00069216
eigenvalues EBANDS = -2459.16800246
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.21688385 eV
energy without entropy = -415.21619169 energy(sigma->0) = -415.21665313
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6560
total energy-change (2. order) :-0.7987352E-03 (-0.1013387E-05)
number of electron 674.0000010 magnetization -0.0066461
augmentation part 200.2663650 magnetization -0.0029373
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.375660 electrons x Angstroem
Tr[quadrupol] -14415.800838
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004128 eV
added-field ion interaction -18.850387 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14281E-02 rms(broyden)= 0.14278E-02
rms(prec ) = 0.18702E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3185
12.1071 12.1071 3.6873 2.3597 2.3597 2.6776 2.0036 1.6150 1.6150 1.3625
0.9314 0.9314 0.9831 0.9831 0.8649 0.6246 0.6246 0.5759 0.5759 0.4298
0.4298 0.1281 0.4045 0.4045 0.3838 0.3617 0.3392 0.1946 0.1824 0.1670
0.1715 0.1715 0.3098 0.3106 0.2119 0.2758 0.2671 0.2631 0.2411 0.2478
0.2478 0.2460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.79776627
Ewald energy TEWEN = 352816.30730059
-Hartree energ DENC = -402788.30455990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.00366198
PAW double counting = 63209.96659252 -61588.83870011
entropy T*S EENTRO = -0.00070809
eigenvalues EBANDS = -2457.09966916
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.21768259 eV
energy without entropy = -415.21697450 energy(sigma->0) = -415.21744656
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6583
total energy-change (2. order) :-0.5132608E-03 (-0.7365062E-06)
number of electron 674.0000010 magnetization 0.0000170
augmentation part 200.2664648 magnetization 0.0026026
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.376840 electrons x Angstroem
Tr[quadrupol] -14415.700124
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004154 eV
added-field ion interaction -21.158306 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84542E-03 rms(broyden)= 0.84486E-03
rms(prec ) = 0.10363E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3207
12.2610 12.2610 3.8158 2.3517 2.3517 2.5566 2.0607 1.9185 1.4858 1.4002
1.4002 0.9300 0.9300 0.8541 0.8541 0.6652 0.6652 0.6463 0.5610 0.4836
0.4331 0.4331 0.1291 0.4153 0.3864 0.3864 0.3550 0.1940 0.1824 0.1670
0.1714 0.1715 0.2094 0.3113 0.3113 0.2914 0.2758 0.2665 0.2623 0.2411
0.2478 0.2478 0.2460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.48982077
Ewald energy TEWEN = 352816.30730059
-Hartree energ DENC = -402788.57136219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.00341475
PAW double counting = 63209.70868320 -61588.57857084
entropy T*S EENTRO = -0.00070415
eigenvalues EBANDS = -2454.52741128
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.21819585 eV
energy without entropy = -415.21749169 energy(sigma->0) = -415.21796113
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5588
total energy-change (2. order) :-0.2146252E-03 (-0.4418841E-06)
number of electron 674.0000010 magnetization 0.0001086
augmentation part 200.2664352 magnetization 0.0007305
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.378308 electrons x Angstroem
Tr[quadrupol] -14415.600396
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004187 eV
added-field ion interaction -23.498188 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60158E-03 rms(broyden)= 0.60084E-03
rms(prec ) = 0.78239E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3151
12.2717 12.2717 4.0524 2.3602 2.3602 2.3990 2.3990 1.9381 1.4723 1.4723
1.4574 0.9332 0.9332 0.8662 0.8662 0.6932 0.6932 0.6455 0.5758 0.5294
0.4303 0.4303 0.1320 0.4119 0.3878 0.3878 0.3583 0.3583 0.1670 0.1715
0.1715 0.1823 0.1927 0.2094 0.3067 0.3118 0.2814 0.2755 0.2665 0.2594
0.2410 0.2479 0.2479 0.2460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.14990638
Ewald energy TEWEN = 352816.30730059
-Hartree energ DENC = -402788.92129509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.00381151
PAW double counting = 63209.59344162 -61588.46203479
entropy T*S EENTRO = -0.00070636
eigenvalues EBANDS = -2451.83946766
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.21841047 eV
energy without entropy = -415.21770412 energy(sigma->0) = -415.21817502
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4399
total energy-change (2. order) :-0.1076747E-03 (-0.2090960E-06)
number of electron 674.0000010 magnetization 0.0035190
augmentation part 200.2664347 magnetization 0.0040215
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.379961 electrons x Angstroem
Tr[quadrupol] -14415.504349
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004224 eV
added-field ion interaction -25.868149 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37064E-03 rms(broyden)= 0.36946E-03
rms(prec ) = 0.52918E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1924
11.1825 4.9496 4.8702 2.3055 2.3055 2.4371 2.4371 2.1484 1.2995 1.1338
1.0658 1.0658 0.7633 0.7633 0.5859 0.5859 0.7000 0.6080 0.6080 0.6008
0.0830 0.4566 0.3772 0.3651 0.3651 0.1670 0.1710 0.1810 0.1949 0.2025
0.3213 0.3114 0.2920 0.2796 0.2738 0.2355 0.2617 0.2422 0.2523 0.2472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.77990929
Ewald energy TEWEN = 352816.30730059
-Hartree energ DENC = -402789.34091872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.00426226
PAW double counting = 63209.54901008 -61588.41761453
entropy T*S EENTRO = -0.00070577
eigenvalues EBANDS = -2449.05039466
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.21851815 eV
energy without entropy = -415.21781238 energy(sigma->0) = -415.21828289
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5079
total energy-change (2. order) :-0.2711557E-04 (-0.2102865E-06)
number of electron 674.0000010 magnetization -0.0032018
augmentation part 200.2664195 magnetization -0.0033400
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.381449 electrons x Angstroem
Tr[quadrupol] -14415.467451
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004257 eV
added-field ion interaction -27.107573 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30787E-03 rms(broyden)= 0.30645E-03
rms(prec ) = 0.37318E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2092
11.3452 5.1886 5.1886 2.2029 2.2029 2.5495 2.5495 2.1365 1.3767 1.3767
1.2282 0.9649 0.9649 0.5726 0.5726 0.7381 0.7381 0.6639 0.6063 0.6063
0.5809 0.0766 0.4399 0.3799 0.3748 0.3409 0.1670 0.1710 0.1808 0.1940
0.2003 0.3140 0.3036 0.2888 0.2795 0.2735 0.2358 0.2613 0.2422 0.2511
0.2471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.54045188
Ewald energy TEWEN = 352816.30730059
-Hartree energ DENC = -402789.80690605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.00486899
PAW double counting = 63209.55793179 -61588.42664893
entropy T*S EENTRO = -0.00070475
eigenvalues EBANDS = -2447.34547210
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.21854526 eV
energy without entropy = -415.21784051 energy(sigma->0) = -415.21831035
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5364
total energy-change (2. order) :-0.8963475E-04 (-0.1976171E-06)
number of electron 674.0000010 magnetization -0.0059305
augmentation part 200.2665258 magnetization -0.0047709
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.380508 electrons x Angstroem
Tr[quadrupol] -14416.343710
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004236 eV
added-field ion interaction -10.011384 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14471E-02 rms(broyden)= 0.14467E-02
rms(prec ) = 0.21429E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1976
11.4694 5.0714 5.0714 2.2316 2.2316 2.5721 2.5721 2.1784 1.4196 1.4196
1.3187 1.0306 1.0306 0.5628 0.5628 0.7344 0.7344 0.0224 0.6294 0.6294
0.6327 0.5855 0.4952 0.3992 0.3777 0.3731 0.3409 0.1670 0.1711 0.1807
0.1936 0.1998 0.3128 0.3038 0.2857 0.2796 0.2735 0.2357 0.2612 0.2422
0.2470 0.2507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.63666144
Ewald energy TEWEN = 352816.30730059
-Hartree energ DENC = -402790.04220062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.00480262
PAW double counting = 63209.48967432 -61588.35860350
entropy T*S EENTRO = -0.00069733
eigenvalues EBANDS = -2464.20620572
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.21863490 eV
energy without entropy = -415.21793757 energy(sigma->0) = -415.21840245
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3261
total energy-change (2. order) :-0.9832780E-05 (-0.2976174E-07)
number of electron 674.0000010 magnetization -0.0059305
augmentation part 200.2665258 magnetization -0.0047709
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.379810 electrons x Angstroem
Tr[quadrupol] -14416.745729
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004220 eV
added-field ion interaction -2.060571 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.58749053
Ewald energy TEWEN = 352816.30730059
-Hartree energ DENC = -402790.01108859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.00461365
PAW double counting = 63209.44581356 -61588.31451684
entropy T*S EENTRO = -0.00069608
eigenvalues EBANDS = -2472.18819486
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.21864473 eV
energy without entropy = -415.21794865 energy(sigma->0) = -415.21841270
--------------------------------------------------------------------------------------------------------
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 -73.7301 2 -73.7188 3 -73.7252 4 -73.7249 5 -73.7349
6 -73.7321 7 -73.7306 8 -73.7361 9 -73.7284 10 -73.7198
11 -73.7260 12 -73.7130 13 -73.7256 14 -73.7141 15 -73.7362
16 -73.7297 17 -74.2376 18 -74.2539 19 -74.2426 20 -74.2415
21 -74.2312 22 -74.2514 23 -74.2460 24 -74.2640 25 -74.2480
26 -74.2396 27 -74.2390 28 -74.2360 29 -74.2482 30 -74.2408
31 -74.2390 32 -74.2565 33 -74.2875 34 -74.2365 35 -74.2694
36 -74.2457 37 -74.2271 38 -74.2286 39 -74.2374 40 -74.2318
41 -74.2526 42 -74.2446 43 -74.2457 44 -74.2487 45 -74.2387
46 -74.2452 47 -74.2550 48 -74.2313 49 -73.8363 50 -73.6884
51 -73.7490 52 -73.7155 53 -73.7538 54 -73.7176 55 -73.7470
56 -73.7324 57 -73.7168 58 -73.7347 59 -73.7238 60 -73.7432
61 -73.7492 62 -73.7468 63 -73.7272 64 -73.7303 65 -39.3573
66 -42.4941 67 -40.0635 68 -40.2136 69 -76.8065 70 -76.0798
71 -77.3973 72 -77.7188 73 -95.2191
E-fermi : -0.0757 XC(G=0): -5.1463 alpha+bet : -5.3869
Fermi energy: -0.0757224344
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3188 1.00000
2 -22.8213 1.00000
3 -21.4998 1.00000
4 -20.8640 1.00000
5 -10.5061 1.00000
6 -9.6959 1.00000
7 -9.6651 1.00000
8 -8.9146 1.00000
9 -8.3176 1.00000
10 -8.0045 1.00000
11 -7.8963 1.00000
12 -7.8436 1.00000
13 -7.8401 1.00000
14 -7.8368 1.00000
15 -7.8328 1.00000
16 -7.8302 1.00000
17 -7.8276 1.00000
18 -7.4617 1.00000
19 -7.2063 1.00000
20 -7.1536 1.00000
21 -6.9094 1.00000
22 -6.9080 1.00000
23 -6.9063 1.00000
24 -6.7671 1.00000
25 -6.7659 1.00000
26 -6.7643 1.00000
27 -6.7580 1.00000
28 -6.7570 1.00000
29 -6.7483 1.00000
30 -6.7463 1.00000
31 -6.7427 1.00000
32 -6.7405 1.00000
33 -6.3075 1.00000
34 -6.3037 1.00000
35 -6.3018 1.00000
36 -6.0383 1.00000
37 -6.0129 1.00000
38 -6.0074 1.00000
39 -6.0067 1.00000
40 -6.0020 1.00000
41 -5.9982 1.00000
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44 -5.9903 1.00000
45 -5.9896 1.00000
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48 -5.9844 1.00000
49 -5.9787 1.00000
50 -5.9779 1.00000
51 -5.9213 1.00000
52 -5.8998 1.00000
53 -5.8948 1.00000
54 -5.8598 1.00000
55 -5.8376 1.00000
56 -5.8351 1.00000
57 -5.8319 1.00000
58 -5.8316 1.00000
59 -5.8276 1.00000
60 -5.7830 1.00000
61 -5.6499 1.00000
62 -5.6426 1.00000
63 -5.6405 1.00000
64 -5.6378 1.00000
65 -5.6338 1.00000
66 -5.6273 1.00000
67 -5.5208 1.00000
68 -5.5149 1.00000
69 -5.5115 1.00000
70 -5.5083 1.00000
71 -5.5071 1.00000
72 -5.5043 1.00000
73 -5.1743 1.00000
74 -5.1695 1.00000
75 -5.1662 1.00000
76 -5.1640 1.00000
77 -5.1629 1.00000
78 -5.1606 1.00000
79 -5.1217 1.00000
80 -5.0879 1.00000
81 -5.0713 1.00000
82 -5.0474 1.00000
83 -5.0269 1.00000
84 -5.0139 1.00000
85 -5.0035 1.00000
86 -4.9984 1.00000
87 -4.9944 1.00000
88 -4.9915 1.00000
89 -4.9672 1.00000
90 -4.9632 1.00000
91 -4.9606 1.00000
92 -4.9566 1.00000
93 -4.9553 1.00000
94 -4.9527 1.00000
95 -4.7423 1.00000
96 -4.6548 1.00000
97 -4.5795 1.00000
98 -4.5660 1.00000
99 -4.5520 1.00000
100 -4.5467 1.00000
101 -4.5426 1.00000
102 -4.5257 1.00000
103 -4.5137 1.00000
104 -4.5017 1.00000
105 -4.4993 1.00000
106 -4.4979 1.00000
107 -4.4926 1.00000
108 -4.4896 1.00000
109 -4.4862 1.00000
110 -4.4840 1.00000
111 -4.4814 1.00000
112 -4.4797 1.00000
113 -4.4731 1.00000
114 -4.4370 1.00000
115 -4.3783 1.00000
116 -4.3599 1.00000
117 -4.3568 1.00000
118 -4.3533 1.00000
119 -4.3522 1.00000
120 -4.3422 1.00000
121 -4.2137 1.00000
122 -4.1042 1.00000
123 -4.0778 1.00000
124 -4.0702 1.00000
125 -4.0657 1.00000
126 -4.0568 1.00000
127 -4.0524 1.00000
128 -4.0457 1.00000
129 -4.0436 1.00000
130 -3.9901 1.00000
131 -3.9780 1.00000
132 -3.9728 1.00000
133 -3.9690 1.00000
134 -3.9349 1.00000
135 -3.9183 1.00000
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137 -3.9094 1.00000
138 -3.8974 1.00000
139 -3.8915 1.00000
140 -3.8871 1.00000
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142 -3.7674 1.00000
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159 -3.4383 1.00000
160 -3.4369 1.00000
161 -3.4300 1.00000
162 -3.2805 1.00000
163 -3.2794 1.00000
164 -3.2751 1.00000
165 -3.2730 1.00000
166 -3.2677 1.00000
167 -3.2583 1.00000
168 -3.1777 1.00000
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170 -3.1716 1.00000
171 -3.1682 1.00000
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174 -3.1496 1.00000
175 -3.1190 1.00000
176 -3.1158 1.00000
177 -3.1057 1.00000
178 -3.1012 1.00000
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180 -3.0820 1.00000
181 -3.0796 1.00000
182 -3.0778 1.00000
183 -3.0764 1.00000
184 -3.0737 1.00000
185 -3.0694 1.00000
186 -3.0653 1.00000
187 -3.0632 1.00000
188 -3.0590 1.00000
189 -3.0568 1.00000
190 -3.0541 1.00000
191 -3.0506 1.00000
192 -3.0445 1.00000
193 -3.0418 1.00000
194 -3.0364 1.00000
195 -3.0092 1.00000
196 -2.9430 1.00000
197 -2.9373 1.00000
198 -2.9336 1.00000
199 -2.9293 1.00000
200 -2.9260 1.00000
201 -2.9051 1.00000
202 -2.8923 1.00000
203 -2.8778 1.00000
204 -2.8669 1.00000
205 -2.8612 1.00000
206 -2.8533 1.00000
207 -2.8421 1.00000
208 -2.8022 1.00000
209 -2.7841 1.00000
210 -2.7775 1.00000
211 -2.7712 1.00000
212 -2.7609 1.00000
213 -2.7501 1.00000
214 -2.7455 1.00000
215 -2.7364 1.00000
216 -2.7235 1.00000
217 -2.4714 1.00000
218 -2.4014 1.00000
219 -2.3832 1.00000
220 -2.3756 1.00000
221 -2.3670 1.00000
222 -2.3611 1.00000
223 -2.3560 1.00000
224 -2.3540 1.00000
225 -2.3125 1.00000
226 -2.3075 1.00000
227 -2.3026 1.00000
228 -2.2980 1.00000
229 -2.2959 1.00000
230 -2.2880 1.00000
231 -2.2453 1.00000
232 -2.2441 1.00000
233 -2.2382 1.00000
234 -2.1853 1.00000
235 -2.1722 1.00000
236 -2.1542 1.00000
237 -2.1046 1.00000
238 -2.1021 1.00000
239 -2.0986 1.00000
240 -2.0910 1.00000
241 -2.0870 1.00000
242 -2.0794 1.00000
243 -2.0179 1.00000
244 -2.0083 1.00000
245 -2.0067 1.00000
246 -2.0039 1.00000
247 -1.9368 1.00000
248 -1.8865 1.00000
249 -1.7422 1.00000
250 -1.7230 1.00000
251 -1.7109 1.00000
252 -1.7016 1.00000
253 -1.7002 1.00000
254 -1.6959 1.00000
255 -1.6571 1.00000
256 -1.6535 1.00000
257 -1.6373 1.00000
258 -1.6289 1.00000
259 -1.6242 1.00000
260 -1.6191 1.00000
261 -1.6182 1.00000
262 -1.6140 1.00000
263 -1.5929 1.00000
264 -1.5901 1.00000
265 -1.5871 1.00000
266 -1.5857 1.00000
267 -1.5770 1.00000
268 -1.5692 1.00000
269 -1.4316 1.00000
270 -1.4174 1.00000
271 -1.4120 1.00000
272 -1.4064 1.00000
273 -1.3994 1.00000
274 -1.3948 1.00000
275 -1.3707 1.00000
276 -1.3518 1.00000
277 -1.3479 1.00000
278 -1.3438 1.00000
279 -1.3318 1.00000
280 -1.3057 1.00000
281 -1.2984 1.00000
282 -1.2939 1.00000
283 -1.2932 1.00000
284 -1.2861 1.00000
285 -1.2620 1.00000
286 -1.2577 1.00000
287 -1.1800 1.00000
288 -1.1612 1.00000
289 -1.1455 1.00000
290 -1.1380 1.00000
291 -1.1326 1.00000
292 -1.1237 1.00000
293 -1.1213 1.00000
294 -1.1098 1.00000
295 -1.0209 1.00000
296 -1.0182 1.00000
297 -1.0178 1.00000
298 -0.8416 1.00000
299 -0.8383 1.00000
300 -0.7975 1.00000
301 -0.6210 1.00000
302 -0.6183 1.00000
303 -0.6111 1.00000
304 -0.6079 1.00000
305 -0.6048 1.00000
306 -0.6036 1.00000
307 -0.5456 1.00000
308 -0.5437 1.00000
309 -0.4815 1.00000
310 -0.4258 1.00000
311 -0.4127 1.00000
312 -0.4076 1.00000
313 -0.4043 1.00000
314 -0.3786 1.00000
315 -0.3650 1.00000
316 -0.2971 1.00000
317 -0.2763 1.00000
318 -0.2593 1.00000
319 -0.2082 1.00058
320 -0.2069 1.00066
321 -0.2055 1.00075
322 -0.0973 0.83045
323 -0.0949 0.79970
324 -0.0497 0.11884
325 -0.0482 0.10319
326 -0.0417 0.04749
327 -0.0379 0.02217
328 -0.0376 0.02028
329 -0.0329 -0.00326
330 -0.0306 -0.01180
331 -0.0293 -0.01614
332 -0.0254 -0.02587
333 -0.0192 -0.03393
334 -0.0149 -0.03545
335 -0.0072 -0.03277
336 0.0249 -0.00769
337 0.0259 -0.00719
338 0.0265 -0.00693
339 0.1686 -0.00000
340 0.1773 -0.00000
341 0.1845 -0.00000
342 0.1878 -0.00000
343 0.1995 -0.00000
344 0.2041 -0.00000
345 0.2058 -0.00000
346 0.2185 -0.00000
347 0.2223 -0.00000
348 0.2243 -0.00000
349 0.2300 -0.00000
350 0.2314 -0.00000
351 0.2353 -0.00000
352 0.2667 -0.00000
353 0.3193 -0.00000
354 0.5072 -0.00000
355 0.5087 -0.00000
356 0.5104 -0.00000
357 0.5363 -0.00000
358 0.5369 -0.00000
359 0.5375 -0.00000
360 0.5933 -0.00000
361 0.8690 -0.00000
362 0.8764 -0.00000
363 0.9036 -0.00000
364 1.1326 -0.00000
365 1.9888 0.00000
366 1.9906 0.00000
367 1.9914 0.00000
368 1.9924 0.00000
369 1.9954 0.00000
370 1.9970 0.00000
371 2.2541 0.00000
372 2.2639 0.00000
373 2.2840 0.00000
374 2.2946 0.00000
375 2.3060 0.00000
376 2.3112 0.00000
377 2.3359 0.00000
378 2.3535 0.00000
379 2.4466 0.00000
380 2.5163 0.00000
381 2.5259 0.00000
382 2.5299 0.00000
383 2.5316 0.00000
384 2.5571 0.00000
385 2.5694 0.00000
386 2.6585 0.00000
387 2.6657 0.00000
388 2.6719 0.00000
389 3.0012 0.00000
390 3.0077 0.00000
391 3.0144 0.00000
392 3.6087 0.00000
393 3.6144 0.00000
394 3.6372 0.00000
395 3.6420 0.00000
396 3.6760 0.00000
397 3.7161 0.00000
398 4.1238 0.00000
399 4.4530 0.00000
400 4.5342 0.00000
401 4.5504 0.00000
402 4.5985 0.00000
403 4.6216 0.00000
404 4.7170 0.00000
405 4.8669 0.00000
406 5.1419 0.00000
407 5.3956 0.00000
408 5.4225 0.00000
409 5.4798 0.00000
410 5.4915 0.00000
411 5.5069 0.00000
412 5.5392 0.00000
413 5.5770 0.00000
414 5.6919 0.00000
415 5.8009 0.00000
416 5.8552 0.00000
417 5.9157 0.00000
418 5.9333 0.00000
419 5.9760 0.00000
420 6.0276 0.00000
421 6.0435 0.00000
422 6.0542 0.00000
423 6.0948 0.00000
424 6.1909 0.00000
425 6.2503 0.00000
426 6.3009 0.00000
427 6.3812 0.00000
428 6.5010 0.00000
429 6.5189 0.00000
430 6.5652 0.00000
431 6.5758 0.00000
432 6.6406 0.00000
433 6.6946 0.00000
434 6.7350 0.00000
435 6.7420 0.00000
436 6.8673 0.00000
437 7.0594 0.00000
438 7.0963 0.00000
439 7.1269 0.00000
440 7.1519 0.00000
441 7.2153 0.00000
442 7.2640 0.00000
443 7.2992 0.00000
444 7.3233 0.00000
445 7.3442 0.00000
446 7.3902 0.00000
447 7.4564 0.00000
448 7.4877 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -25.3187 1.00000
2 -22.8212 1.00000
3 -21.4996 1.00000
4 -20.8640 1.00000
5 -10.5060 1.00000
6 -9.6842 1.00000
7 -9.4331 1.00000
8 -8.9151 1.00000
9 -8.7536 1.00000
10 -8.1447 1.00000
11 -8.1434 1.00000
12 -8.0787 1.00000
13 -8.0010 1.00000
14 -7.8857 1.00000
15 -7.4625 1.00000
16 -7.4377 1.00000
17 -7.2534 1.00000
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24 -6.9073 1.00000
25 -6.7375 1.00000
26 -6.7360 1.00000
27 -6.6813 1.00000
28 -6.5795 1.00000
29 -6.5787 1.00000
30 -6.5430 1.00000
31 -6.5139 1.00000
32 -6.5125 1.00000
33 -6.4138 1.00000
34 -6.4100 1.00000
35 -6.3788 1.00000
36 -6.2985 1.00000
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38 -6.2878 1.00000
39 -6.1922 1.00000
40 -6.1817 1.00000
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50 -5.9062 1.00000
51 -5.8668 1.00000
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60 -5.7731 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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total charge-density along one line
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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) -37.70796
E6 (eV) : -19.9377
E8 (eV) : -17.7703
% E8 : 47.13
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65228 1353.65228 1353.65228
Ewald 388444.04062387672.24968************ -501.72156 -134.01535 3.50318
Hartree398702.41116398090.32837************ -292.60142 -97.39639 68.19705
E(xc) -2992.27287 -2992.69346 -3011.82441 -0.71161 -0.14226 -0.23609
Local ************************805101.43684 769.85367 232.52847 -77.24384
n-local 306.59024 306.34850 240.98790 -3.99674 -0.16337 -0.83067
augment 3336.60118 3336.04991 3452.60810 0.96944 -0.10600 -0.06028
Kinetic 9856.84422 9857.93822 10199.65214 26.42837 -5.65092 2.77421
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.67085 -39.60694 -26.67465 0.01329 0.01544 -0.01920
-------------------------------------------------------------------------------------
Total -55.08326 -56.33660 6.68826 -1.76656 -4.93038 -3.91563
in kB -28.53627 -29.18557 3.46490 -0.91518 -2.55422 -2.02852
external pressure = -18.09 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
11.086899180 0.000000000 0.000000000 0.090196545 -0.052074996 0.000000000
5.543449320 9.601536500 0.000000000 0.000000000 0.104149997 0.000000000
0.000000000 0.000000000 29.052411640 0.000000000 0.000000000 0.034420550
length of vectors
11.086899180 11.086899184 29.052411640 0.104149997 0.104149997 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.151E+01 -.590E+00 -.791E+03 0.152E+01 0.603E+00 0.791E+03 0.434E-02 -.126E-01 0.320E+00 0.136E-02 0.406E-03 0.114E+00
0.401E+01 -.166E+02 -.761E+03 -.403E+01 0.166E+02 0.760E+03 0.182E-01 -.505E-01 0.401E+00 0.116E-02 0.147E-02 0.114E+00
-.289E+01 0.681E+01 -.786E+03 0.289E+01 -.682E+01 0.785E+03 -.619E-02 0.112E-01 0.348E+00 0.608E-03 0.370E-03 0.114E+00
0.118E+02 0.548E+02 -.239E+04 -.124E+02 -.556E+02 0.239E+04 0.651E+00 0.871E+00 0.261E+01 -.992E-03 -.143E-02 0.390E-01
0.225E+02 0.591E+02 -.261E+04 -.226E+02 -.595E+02 0.261E+04 0.829E-01 0.338E+00 0.916E+00 -.162E-02 -.113E-02 0.369E-01
0.648E+02 0.506E+02 -.252E+04 -.654E+02 -.512E+02 0.252E+04 0.679E+00 0.645E+00 0.226E+01 -.176E-02 -.161E-02 0.372E-01
-.152E+02 0.634E+02 -.258E+04 0.153E+02 -.636E+02 0.258E+04 -.276E-01 0.217E+00 0.753E+00 0.244E-03 -.116E-02 0.378E-01
0.209E+02 -.775E+02 -.246E+04 -.207E+02 0.783E+02 0.246E+04 -.115E+00 -.761E+00 0.150E+01 -.900E-03 0.830E-03 0.407E-01
0.908E+01 -.222E+02 -.263E+04 -.915E+01 0.222E+02 0.263E+04 0.803E-01 -.348E-01 0.820E+00 -.145E-04 0.782E-03 0.376E-01
0.471E+02 -.311E+02 -.258E+04 -.474E+02 0.314E+02 0.257E+04 0.300E+00 -.219E+00 0.107E+01 -.962E-03 -.244E-05 0.395E-01
0.623E+01 0.795E+01 -.264E+04 -.625E+01 -.796E+01 0.264E+04 0.155E-01 0.244E-01 0.921E+00 -.752E-03 -.198E-03 0.375E-01
0.141E+02 0.207E+02 -.264E+04 -.141E+02 -.208E+02 0.264E+04 0.402E-01 0.120E+00 0.908E+00 0.103E-03 -.228E-03 0.361E-01
0.390E+01 0.109E+02 -.262E+04 -.393E+01 -.109E+02 0.262E+04 0.355E-01 0.315E-01 0.938E+00 0.117E-02 -.107E-02 0.368E-01
-.220E+02 0.194E+02 -.264E+04 0.220E+02 -.195E+02 0.264E+04 -.464E-02 0.102E+00 0.858E+00 0.128E-02 -.585E-03 0.370E-01
-.716E+02 0.206E+02 -.251E+04 0.722E+02 -.208E+02 0.251E+04 -.630E+00 0.167E+00 0.803E+00 0.154E-02 -.990E-03 0.391E-01
-.101E+02 -.167E+02 -.264E+04 0.102E+02 0.168E+02 0.264E+04 -.736E-01 -.949E-01 0.867E+00 -.418E-04 0.148E-02 0.367E-01
-.408E+02 -.782E+02 -.247E+04 0.413E+02 0.788E+02 0.247E+04 -.431E+00 -.575E+00 0.419E+00 0.886E-03 0.212E-02 0.401E-01
-.501E+01 -.444E+02 -.262E+04 0.503E+01 0.445E+02 0.262E+04 -.175E-01 -.120E+00 0.835E+00 0.794E-03 0.206E-02 0.373E-01
-.308E+02 -.283E+02 -.262E+04 0.308E+02 0.283E+02 0.262E+04 -.304E-01 -.395E-01 0.877E+00 0.108E-02 0.114E-02 0.374E-01
-.478E+02 0.642E+02 -.286E+03 0.486E+02 -.646E+02 0.285E+03 -.273E+01 0.401E+01 -.543E+00 -.167E-03 0.240E-03 -.315E-02
-.572E+02 -.855E+02 -.270E+03 0.679E+02 0.101E+03 0.262E+03 -.600E+01 -.957E+01 0.487E+01 -.164E-03 -.212E-03 -.250E-02
-.468E+02 0.280E+02 -.303E+03 0.569E+02 -.314E+02 0.304E+03 -.858E+01 0.323E+01 -.771E+00 -.298E-03 0.108E-03 -.315E-02
0.190E+02 -.980E+02 -.310E+03 -.192E+02 0.108E+03 0.311E+03 0.292E+00 -.901E+01 -.314E+00 -.720E-04 -.218E-03 -.308E-02
-.800E+01 -.182E+02 -.175E+04 -.304E+02 0.329E+01 0.177E+04 0.352E+02 0.503E+01 -.160E+02 -.119E-03 -.108E-03 -.188E-01
0.174E+03 0.966E+01 -.183E+04 -.212E+03 -.372E+02 0.183E+04 0.369E+02 0.265E+02 0.254E+01 -.557E-03 0.112E-03 -.195E-01
-.316E+03 0.110E+03 -.155E+04 0.366E+03 -.121E+03 0.153E+04 -.461E+02 0.116E+02 0.186E+02 0.467E-03 0.253E-03 -.192E-01
0.201E+03 -.212E+03 -.158E+04 -.247E+03 0.259E+03 0.158E+04 0.409E+02 -.398E+02 -.328E-01 -.298E-03 0.684E-03 -.189E-01
0.193E+02 0.198E+03 -.166E+04 -.244E+02 -.207E+03 0.167E+04 0.651E+01 0.554E+00 -.368E+01 0.742E-04 0.913E-04 -.186E-01
-----------------------------------------------------------------------------------------------
-.568E+02 0.687E+01 -.953E+01 0.483E-12 0.853E-13 0.568E-11 0.568E+02 -.687E+01 0.489E+01 -.105E-02 0.968E-03 0.464E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00434 6.36750 0.01851 0.003981 -0.002157 -0.011173
9.62028 8.76717 0.01259 0.004659 -0.004352 -0.000948
8.23511 6.36775 0.01666 -0.004182 -0.005950 -0.035609
6.84651 8.76865 0.01948 -0.002355 -0.004119 -0.020482
12.38998 3.96536 0.02084 0.006006 -0.004585 -0.016781
11.00703 1.56328 0.02832 -0.003594 -0.002697 -0.011109
9.62076 3.96497 0.02004 -0.000876 -0.005575 -0.025247
2.69296 1.56673 0.02419 0.001206 0.002926 0.000870
15.16090 8.76713 0.02266 0.003389 -0.001441 -0.011362
13.77324 6.36761 0.01433 0.001751 -0.000338 -0.011269
12.38954 8.76567 0.01890 0.002315 -0.005197 -0.000192
5.45971 6.36761 0.01087 0.000224 -0.005472 -0.020140
8.23278 1.56135 0.02423 0.001061 0.000483 -0.008576
6.84865 3.96336 0.01567 -0.003341 -0.002597 -0.015087
5.46165 1.56414 0.02846 0.001897 -0.000700 -0.001250
4.07515 3.96361 0.02124 0.002205 -0.001369 -0.016555
12.39090 7.16298 2.31682 0.002588 -0.001452 0.006333
11.00953 4.76033 2.31365 -0.002362 0.001616 -0.015301
9.62305 7.16594 2.31095 -0.003498 0.003984 -0.012933
13.77759 4.76225 2.30997 0.014973 0.002621 0.011219
11.00771 9.56212 2.32079 -0.001611 0.000914 0.008722
4.08666 2.36662 2.33257 0.010121 0.016239 0.004618
8.23963 9.57071 2.31020 -0.001788 -0.006694 0.013645
12.40171 2.36251 2.32305 0.003340 0.010714 -0.000960
8.23704 4.75996 2.30418 0.001278 0.016256 -0.028260
6.84680 7.16470 2.30054 0.007502 0.008339 -0.009365
5.46382 4.76002 2.30380 -0.001616 0.012271 0.014560
15.16109 7.16198 2.30766 0.006654 0.001485 0.001288
9.62231 2.35833 2.31607 0.004775 0.004547 -0.010149
13.77512 9.56306 2.32311 0.008737 0.002887 -0.006624
6.84876 2.36239 2.32229 -0.003905 -0.000718 -0.009824
16.55037 9.56391 2.32394 0.004259 -0.001154 -0.006970
5.47134 3.16375 4.59171 -0.013889 0.001257 -0.052041
4.07254 5.55888 4.55207 0.023493 0.007414 -0.000933
2.69623 3.15914 4.58662 0.031591 0.016093 0.008951
12.39020 5.55460 4.57168 0.001122 0.010442 -0.022872
6.84639 0.75864 4.58743 0.006380 0.012178 -0.022528
11.00611 7.96143 4.58128 0.007826 0.017122 -0.027955
4.07914 0.76472 4.58594 0.004214 0.006954 -0.014044
13.77889 7.96760 4.57290 0.003158 -0.005325 -0.012346
9.63081 5.55913 4.55732 0.002851 0.008688 -0.048420
8.24630 3.15275 4.55928 -0.021262 0.031695 -0.006452
6.85594 5.56741 4.53765 0.010267 -0.015813 0.006178
11.01963 3.14513 4.56944 -0.005259 0.026825 -0.036698
8.23391 7.98526 4.55031 0.009113 -0.010637 -0.021459
1.30947 0.76508 4.58664 0.006682 0.000727 -0.027492
5.46370 7.97115 4.56529 -0.000054 -0.001334 -0.029770
9.62399 0.75909 4.58590 -0.000313 0.007384 -0.032783
6.84472 3.95345 6.82151 0.026766 0.083609 0.061239
5.45635 1.54671 6.89259 0.017198 0.024166 0.001682
4.05069 3.96645 6.86971 0.068524 0.036047 0.044687
8.23653 1.55024 6.87631 0.012709 0.055372 0.032696
5.46515 6.38204 6.80909 0.040543 0.006418 -0.042054
15.16054 8.76349 6.88700 0.016010 0.003709 -0.014921
13.76409 6.37091 6.84540 0.013470 0.008955 0.020210
12.39124 8.76091 6.88815 0.003489 0.012930 -0.011103
2.68734 1.55582 6.89404 0.010660 0.008588 -0.012640
12.38912 3.95759 6.88250 0.010698 0.015947 -0.023202
11.00764 1.55416 6.89255 0.003325 0.013374 -0.026729
9.65361 3.95625 6.83167 -0.063852 0.001129 0.012917
9.62499 8.77064 6.88311 -0.000137 -0.000698 -0.025226
8.26459 6.40085 6.80090 -0.024322 0.048877 -0.180783
6.85289 8.77047 6.88037 0.000245 -0.011136 -0.029112
11.01209 6.36413 6.88166 -0.002918 0.008334 -0.041848
8.26829 3.76972 9.29971 -1.954390 3.635852 -0.798451
8.03871 5.33153 8.84831 4.701732 6.339761 -3.387274
5.54678 4.79338 9.46164 1.575796 -0.180283 0.091549
4.65469 6.04877 9.41242 0.123910 1.238608 0.062625
7.60165 4.67193 9.19442 -3.240870 -9.907649 3.169488
4.65290 5.09850 9.37948 -1.788285 -1.115386 -0.058297
8.71636 3.75839 11.13029 3.805600 0.215449 -1.536579
6.59368 4.96571 11.65952 -4.962959 7.392375 -1.009146
7.47910 3.97288 11.72733 1.477347 -8.076734 4.285848
-----------------------------------------------------------------------------------
total drift: -0.000223 0.000330 0.007053
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -452.9266015815 eV
energy without entropy= -452.9259054984 energy(sigma->0) = -452.92636955
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.792
2 0.375 0.213 7.203 7.791
3 0.375 0.214 7.203 7.792
4 0.375 0.214 7.203 7.792
5 0.376 0.214 7.202 7.792
6 0.376 0.214 7.203 7.793
7 0.375 0.214 7.203 7.792
8 0.376 0.214 7.202 7.792
9 0.375 0.214 7.203 7.792
10 0.375 0.214 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.374 0.213 7.204 7.791
13 0.375 0.214 7.203 7.792
14 0.375 0.213 7.203 7.792
15 0.375 0.215 7.201 7.792
16 0.376 0.214 7.202 7.792
17 0.365 0.273 7.198 7.835
18 0.366 0.274 7.197 7.837
19 0.365 0.273 7.198 7.836
20 0.366 0.274 7.198 7.838
21 0.365 0.272 7.198 7.836
22 0.366 0.273 7.197 7.836
23 0.366 0.273 7.197 7.836
24 0.366 0.274 7.196 7.836
25 0.366 0.274 7.198 7.838
26 0.366 0.274 7.198 7.838
27 0.366 0.274 7.199 7.838
28 0.365 0.273 7.198 7.836
29 0.366 0.274 7.198 7.837
30 0.365 0.273 7.197 7.835
31 0.365 0.273 7.198 7.837
32 0.366 0.273 7.196 7.835
33 0.366 0.276 7.189 7.832
34 0.366 0.273 7.200 7.839
35 0.366 0.275 7.193 7.834
36 0.365 0.273 7.198 7.836
37 0.365 0.272 7.199 7.835
38 0.364 0.271 7.198 7.834
39 0.365 0.273 7.198 7.836
40 0.365 0.272 7.198 7.836
41 0.367 0.274 7.198 7.839
42 0.367 0.275 7.198 7.839
43 0.367 0.275 7.199 7.841
44 0.367 0.275 7.199 7.840
45 0.366 0.274 7.200 7.841
46 0.366 0.274 7.198 7.837
47 0.366 0.274 7.196 7.836
48 0.365 0.273 7.199 7.837
49 0.362 0.220 7.208 7.790
50 0.374 0.212 7.208 7.794
51 0.363 0.212 7.207 7.781
52 0.375 0.215 7.206 7.796
53 0.373 0.217 7.216 7.806
54 0.375 0.215 7.203 7.793
55 0.377 0.217 7.206 7.800
56 0.376 0.216 7.201 7.793
57 0.375 0.214 7.203 7.792
58 0.376 0.216 7.202 7.794
59 0.375 0.215 7.202 7.792
60 0.378 0.218 7.213 7.809
61 0.377 0.217 7.200 7.794
62 0.383 0.222 7.222 7.827
63 0.375 0.215 7.202 7.793
64 0.376 0.216 7.203 7.794
65 0.971 0.446 0.239 1.656
66 1.332 0.879 0.467 2.679
67 1.210 0.698 0.380 2.288
68 1.210 0.673 0.375 2.258
69 0.148 0.647 0.000 0.795
70 0.146 0.645 0.000 0.792
71 0.155 0.634 0.000 0.789
72 0.155 0.641 0.000 0.796
73 0.514 0.729 0.167 1.410
--------------------------------------------------
tot 29.53 21.62 462.50 513.65
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): 6015.182
User time (sec): 4830.706
System time (sec): 1184.477
Elapsed time (sec): 6028.122
Maximum memory used (kb): 218404.
Average memory used (kb): N/A
Minor page faults: 180030
Major page faults: 0
Voluntary context switches: 3709