iterations/neb2_max2_image02_iter13_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.10.02 06:35:02
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.661 0.663 0.001- 3 2.77 10 2.77 2 2.77 11 2.77 7 2.77 5 2.77 19 2.80 17 2.80
18 2.80
2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80
21 2.80
3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 12 2.77 7 2.77 14 2.77 19 2.80 26 2.80
25 2.80
4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 3 2.77 8 2.77 2 2.77 23 2.79 26 2.80
32 2.80
5 0.911 0.413 0.001- 7 2.77 8 2.77 1 2.77 6 2.77 16 2.77 10 2.77 20 2.79 18 2.79
24 2.81
6 0.911 0.163 0.001- 4 2.77 9 2.77 8 2.77 5 2.77 13 2.77 7 2.77 29 2.79 24 2.79
32 2.81
7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 13 2.77 3 2.77 25 2.79 18 2.80
29 2.81
8 0.161 0.163 0.001- 16 2.77 15 2.77 5 2.77 6 2.77 2 2.77 4 2.77 23 2.80 22 2.80
24 2.80
9 0.911 0.913 0.001- 13 2.77 6 2.77 4 2.77 12 2.77 10 2.77 11 2.77 28 2.79 30 2.80
32 2.80
10 0.911 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.77 20 2.80 17 2.80
28 2.80
11 0.661 0.913 0.001- 2 2.77 15 2.77 10 2.77 13 2.77 1 2.77 9 2.77 17 2.80 21 2.80
30 2.80
12 0.161 0.663 0.001- 9 2.77 4 2.77 3 2.77 16 2.77 10 2.77 14 2.77 27 2.80 26 2.80
28 2.80
13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 31 2.79 29 2.80
30 2.80
14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 16 2.77 3 2.77 12 2.77 27 2.79 25 2.79
31 2.80
15 0.411 0.163 0.001- 2 2.77 11 2.77 13 2.77 8 2.77 14 2.77 16 2.77 22 2.79 31 2.80
21 2.80
16 0.161 0.413 0.000- 8 2.77 15 2.77 5 2.77 14 2.77 12 2.77 10 2.77 27 2.79 20 2.79
22 2.81
17 0.744 0.746 0.080- 36 2.77 40 2.77 38 2.77 19 2.77 30 2.77 21 2.77 20 2.77 28 2.77
18 2.77 11 2.80 1 2.80 10 2.80
18 0.745 0.495 0.080- 41 2.76 36 2.76 20 2.77 29 2.77 25 2.77 24 2.77 17 2.77 19 2.78
44 2.78 5 2.79 7 2.80 1 2.80
19 0.494 0.746 0.080- 45 2.76 41 2.77 21 2.77 17 2.77 38 2.77 23 2.77 26 2.77 25 2.78
18 2.78 1 2.80 3 2.80 2 2.80
20 0.995 0.496 0.079- 34 2.75 36 2.77 27 2.77 28 2.77 18 2.77 24 2.77 22 2.77 17 2.77
35 2.78 5 2.79 16 2.79 10 2.80
21 0.495 0.996 0.080- 39 2.77 38 2.77 19 2.77 23 2.77 37 2.77 30 2.77 31 2.77 17 2.77
22 2.77 11 2.80 15 2.80 2 2.80
22 0.245 0.246 0.080- 33 2.76 35 2.77 27 2.77 23 2.77 31 2.77 24 2.77 21 2.77 20 2.77
39 2.77 15 2.79 8 2.80 16 2.81
23 0.245 0.996 0.080- 45 2.76 24 2.77 22 2.77 21 2.77 39 2.77 19 2.77 32 2.77 46 2.78
26 2.78 4 2.79 8 2.80 2 2.80
24 0.995 0.246 0.080- 35 2.75 44 2.76 23 2.77 22 2.77 20 2.77 18 2.77 46 2.77 29 2.77
32 2.78 6 2.79 8 2.80 5 2.81
25 0.495 0.496 0.079- 43 2.76 41 2.76 18 2.77 42 2.77 26 2.77 31 2.77 27 2.77 19 2.78
29 2.78 7 2.79 14 2.79 3 2.80
26 0.244 0.746 0.080- 43 2.76 45 2.76 32 2.76 28 2.77 27 2.77 25 2.77 19 2.77 23 2.78
47 2.78 4 2.80 12 2.80 3 2.80
27 0.244 0.496 0.079- 43 2.76 34 2.76 22 2.77 28 2.77 20 2.77 26 2.77 31 2.77 25 2.77
33 2.78 14 2.79 16 2.79 12 2.80
28 0.995 0.746 0.080- 34 2.75 32 2.77 26 2.77 40 2.77 27 2.77 20 2.77 17 2.77 30 2.77
47 2.78 9 2.79 10 2.80 12 2.80
29 0.745 0.245 0.080- 42 2.75 44 2.76 30 2.77 18 2.77 31 2.77 24 2.77 32 2.77 25 2.78
48 2.78 6 2.79 13 2.80 7 2.81
30 0.744 0.996 0.080- 40 2.76 37 2.77 29 2.77 21 2.77 48 2.77 31 2.77 17 2.77 28 2.77
32 2.77 9 2.80 11 2.80 13 2.80
31 0.495 0.246 0.080- 33 2.76 42 2.76 22 2.77 21 2.77 30 2.77 25 2.77 27 2.77 29 2.77
37 2.78 13 2.79 15 2.80 14 2.80
32 0.995 0.995 0.080- 46 2.76 48 2.76 26 2.76 28 2.77 47 2.77 30 2.77 23 2.77 29 2.77
24 2.78 9 2.80 4 2.80 6 2.81
33 0.328 0.328 0.157- 31 2.76 22 2.76 39 2.77 37 2.77 49 2.77 43 2.77 34 2.78 27 2.78
35 2.78 42 2.78 51 2.78 50 2.82
34 0.078 0.578 0.157- 28 2.75 20 2.75 27 2.76 47 2.77 36 2.77 35 2.77 43 2.77 33 2.78
40 2.78 51 2.80 53 2.80 55 2.80
35 0.078 0.328 0.157- 24 2.75 51 2.76 44 2.77 22 2.77 46 2.77 39 2.77 36 2.77 34 2.77
20 2.78 33 2.78 58 2.81 57 2.81
36 0.828 0.578 0.157- 18 2.76 41 2.76 17 2.77 20 2.77 35 2.77 44 2.77 34 2.77 38 2.77
55 2.77 40 2.78 64 2.81 58 2.81
37 0.578 0.079 0.158- 30 2.77 40 2.77 33 2.77 21 2.77 42 2.77 48 2.77 38 2.77 39 2.77
31 2.78 50 2.80 52 2.80 56 2.80
38 0.578 0.829 0.158- 21 2.77 17 2.77 19 2.77 40 2.77 45 2.77 41 2.77 37 2.77 39 2.77
36 2.77 64 2.80 61 2.80 56 2.80
39 0.328 0.079 0.158- 45 2.76 33 2.77 21 2.77 35 2.77 23 2.77 46 2.77 22 2.77 38 2.77
37 2.77 50 2.80 61 2.80 57 2.80
40 0.828 0.829 0.157- 30 2.76 48 2.77 37 2.77 17 2.77 28 2.77 38 2.77 47 2.77 55 2.77
34 2.78 36 2.78 54 2.81 56 2.81
41 0.579 0.578 0.157- 18 2.76 25 2.76 36 2.76 19 2.77 42 2.77 62 2.77 38 2.77 44 2.77
43 2.78 45 2.79 64 2.81 60 2.81
42 0.579 0.328 0.157- 29 2.75 31 2.76 44 2.76 48 2.77 41 2.77 37 2.77 49 2.77 25 2.77
33 2.78 43 2.78 60 2.80 52 2.82
43 0.328 0.579 0.157- 25 2.76 26 2.76 27 2.76 47 2.77 33 2.77 34 2.77 41 2.78 42 2.78
45 2.78 62 2.79 49 2.79 53 2.80
44 0.829 0.328 0.158- 29 2.76 46 2.76 42 2.76 24 2.76 35 2.77 48 2.77 36 2.77 41 2.77
18 2.78 58 2.79 60 2.80 59 2.81
45 0.327 0.830 0.157- 23 2.76 46 2.76 26 2.76 39 2.76 19 2.76 38 2.77 47 2.77 62 2.78
43 2.78 41 2.79 61 2.81 63 2.81
46 0.078 0.079 0.158- 32 2.76 45 2.76 44 2.76 48 2.77 35 2.77 39 2.77 24 2.77 47 2.78
23 2.78 57 2.79 63 2.80 59 2.80
47 0.078 0.828 0.158- 43 2.77 32 2.77 34 2.77 45 2.77 40 2.77 53 2.77 48 2.77 46 2.78
28 2.78 26 2.78 63 2.80 54 2.81
48 0.828 0.078 0.158- 32 2.76 40 2.77 44 2.77 42 2.77 46 2.77 30 2.77 37 2.77 47 2.77
29 2.78 59 2.80 52 2.80 54 2.80
49 0.412 0.410 0.235- 52 2.76 50 2.77 33 2.77 42 2.77 60 2.78 53 2.78 51 2.79 43 2.79
62 2.81
50 0.412 0.161 0.237- 61 2.76 56 2.76 49 2.77 51 2.77 52 2.77 57 2.78 37 2.80 39 2.80
33 2.82
51 0.161 0.410 0.235- 57 2.76 35 2.76 58 2.76 50 2.77 33 2.78 53 2.79 55 2.79 49 2.79
34 2.80
52 0.662 0.161 0.237- 49 2.76 54 2.76 59 2.77 56 2.77 60 2.77 50 2.77 48 2.80 37 2.80
42 2.82
53 0.161 0.661 0.236- 47 2.77 54 2.78 49 2.78 63 2.78 51 2.79 55 2.79 62 2.79 34 2.80
43 2.80
54 0.911 0.912 0.237- 52 2.76 56 2.77 59 2.77 55 2.78 53 2.78 63 2.78 48 2.80 47 2.81
40 2.81
55 0.909 0.662 0.235- 64 2.75 56 2.76 58 2.77 36 2.77 40 2.77 54 2.78 53 2.79 51 2.79
34 2.80
56 0.661 0.912 0.237- 55 2.76 50 2.76 61 2.77 52 2.77 54 2.77 64 2.77 37 2.80 38 2.80
40 2.81
57 0.161 0.161 0.237- 51 2.76 63 2.76 61 2.77 59 2.77 50 2.78 58 2.78 46 2.79 39 2.80
35 2.81
58 0.911 0.411 0.237- 60 2.76 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.79 35 2.81
36 2.81
59 0.911 0.161 0.237- 60 2.77 52 2.77 57 2.77 58 2.77 54 2.77 63 2.77 48 2.80 46 2.80
44 2.81
60 0.662 0.411 0.237- 58 2.76 59 2.77 64 2.77 52 2.77 49 2.78 62 2.78 44 2.80 42 2.80
41 2.81
61 0.411 0.912 0.237- 62 2.76 50 2.76 57 2.77 56 2.77 63 2.77 64 2.77 38 2.80 39 2.80
45 2.81
62 0.412 0.663 0.235- 66 2.18 61 2.76 64 2.76 63 2.77 41 2.77 45 2.78 60 2.78 43 2.79
53 2.79 49 2.81
63 0.162 0.912 0.237- 57 2.76 62 2.77 61 2.77 59 2.77 54 2.78 53 2.78 47 2.80 46 2.80
45 2.81
64 0.661 0.662 0.237- 55 2.75 62 2.76 58 2.77 56 2.77 60 2.77 61 2.77 38 2.80 36 2.81
41 2.81
65 0.540 0.401 0.332- 69 1.19 71 1.30 66 1.80 73 1.89
66 0.464 0.568 0.303- 69 1.00 65 1.80 62 2.18
67 0.245 0.510 0.331- 70 0.98 68 1.56
68 0.100 0.645 0.330- 70 0.97 67 1.56
69 0.441 0.513 0.325- 66 1.00 65 1.19
70 0.151 0.552 0.317- 68 0.97 67 0.98
71 0.596 0.342 0.371- 65 1.30
72 0.347 0.458 0.398-
73 0.471 0.472 0.391- 65 1.89
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
11.086898940 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000
5.543449110 9.601536340 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412120 0.000000000 0.000000000 0.034420550
length of vectors
11.086898940 11.086898941 29.052412120 0.104149999 0.104149999 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660872510 0.662960530 0.000622690
0.411077850 0.913016820 0.000550530
0.410998260 0.663076840 0.000580000
0.160840150 0.913044300 0.000869040
0.910862160 0.412890580 0.000671280
0.911148890 0.162716120 0.001041640
0.661068030 0.412868450 0.000694030
0.161000800 0.163031200 0.000669840
0.910942320 0.912991130 0.001066450
0.910671570 0.663137250 0.000549950
0.660849160 0.912957930 0.000801970
0.160899220 0.663050870 0.000504950
0.661053680 0.162744250 0.000881380
0.411153180 0.412816270 0.000624140
0.411086690 0.162769700 0.000805080
0.160980650 0.412857730 0.000459460
0.744460710 0.745793380 0.079712520
0.744720110 0.495483930 0.079668170
0.494476730 0.746126700 0.079562070
0.994525820 0.495760060 0.079380090
0.494572550 0.995793220 0.079925390
0.244692190 0.245913710 0.079697340
0.244520660 0.996272290 0.079600340
0.994954410 0.245568720 0.079871360
0.494512420 0.495783220 0.079498570
0.244366450 0.745786090 0.079609300
0.244453170 0.495682900 0.079305780
0.994636410 0.745596450 0.079730410
0.744872240 0.245396710 0.079873220
0.744489870 0.995713410 0.080045530
0.494601070 0.245663310 0.079794680
0.994935610 0.995105410 0.080328270
0.328314220 0.328195980 0.157164730
0.077811350 0.578325100 0.156733800
0.077796310 0.328283190 0.157307030
0.827899610 0.578123700 0.157149100
0.578150920 0.078748220 0.157778850
0.578032650 0.828671930 0.157556150
0.327853940 0.078911410 0.157597260
0.827729450 0.829169330 0.157498820
0.578565190 0.578324200 0.157037630
0.579016450 0.328208390 0.157213030
0.327963850 0.578575030 0.156773540
0.828575800 0.327815760 0.157538210
0.327377680 0.830042690 0.156947280
0.077912350 0.078541880 0.157756360
0.078431190 0.827871700 0.158020120
0.828334520 0.078344060 0.157932280
0.412459750 0.409851190 0.235157530
0.411758300 0.160713490 0.236830150
0.160634700 0.409846360 0.235261800
0.661764170 0.161220190 0.237012250
0.161352220 0.660832010 0.235881710
0.910888130 0.911687690 0.237131650
0.909292580 0.662152060 0.235442930
0.661008490 0.911851690 0.236910190
0.161268380 0.160797870 0.236815710
0.910780480 0.411293640 0.236579040
0.911308980 0.161329740 0.237052380
0.662196360 0.411115830 0.236533100
0.411317390 0.911935920 0.236661950
0.412009770 0.663115780 0.234968250
0.161551080 0.911830870 0.236842500
0.661349230 0.661646180 0.236589130
0.540347130 0.401087110 0.331701780
0.463723290 0.567929570 0.303221260
0.245014930 0.509695820 0.330676740
0.100280730 0.645326490 0.330490700
0.441296140 0.513175290 0.325447400
0.151191110 0.551965430 0.317492850
0.595716770 0.342125600 0.370666490
0.347402390 0.457576380 0.398214310
0.471190610 0.471695170 0.391200000
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065516 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716666 0.034716666 0.034420550
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 -0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970587
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086898940 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000
5.543449110 9.601536340 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412120 0.000000000 0.000000000 0.034420550
length of vectors
11.086898940 11.086898941 29.052412120 0.104149999 0.104149999 0.034420550
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006552 -0.01735833 0.00000000 0.222
0.03006552 0.01735833 0.00000000 0.222
0.00000000 0.03471667 0.00000000 0.222
-0.03006552 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 -0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.66087251 0.66296053 0.00062269
0.41107785 0.91301682 0.00055053
0.41099826 0.66307684 0.00058000
0.16084015 0.91304430 0.00086904
0.91086216 0.41289058 0.00067128
0.91114889 0.16271612 0.00104164
0.66106803 0.41286845 0.00069403
0.16100080 0.16303120 0.00066984
0.91094232 0.91299113 0.00106645
0.91067157 0.66313725 0.00054995
0.66084916 0.91295793 0.00080197
0.16089922 0.66305087 0.00050495
0.66105368 0.16274425 0.00088138
0.41115318 0.41281627 0.00062414
0.41108669 0.16276970 0.00080508
0.16098065 0.41285773 0.00045946
0.74446071 0.74579338 0.07971252
0.74472011 0.49548393 0.07966817
0.49447673 0.74612670 0.07956207
0.99452582 0.49576006 0.07938009
0.49457255 0.99579322 0.07992539
0.24469219 0.24591371 0.07969734
0.24452066 0.99627229 0.07960034
0.99495441 0.24556872 0.07987136
0.49451242 0.49578322 0.07949857
0.24436645 0.74578609 0.07960930
0.24445317 0.49568290 0.07930578
0.99463641 0.74559645 0.07973041
0.74487224 0.24539671 0.07987322
0.74448987 0.99571341 0.08004553
0.49460107 0.24566331 0.07979468
0.99493561 0.99510541 0.08032827
0.32831422 0.32819598 0.15716473
0.07781135 0.57832510 0.15673380
0.07779631 0.32828319 0.15730703
0.82789961 0.57812370 0.15714910
0.57815092 0.07874822 0.15777885
0.57803265 0.82867193 0.15755615
0.32785394 0.07891141 0.15759726
0.82772945 0.82916933 0.15749882
0.57856519 0.57832420 0.15703763
0.57901645 0.32820839 0.15721303
0.32796385 0.57857503 0.15677354
0.82857580 0.32781576 0.15753821
0.32737768 0.83004269 0.15694728
0.07791235 0.07854188 0.15775636
0.07843119 0.82787170 0.15802012
0.82833452 0.07834406 0.15793228
0.41245975 0.40985119 0.23515753
0.41175830 0.16071349 0.23683015
0.16063470 0.40984636 0.23526180
0.66176417 0.16122019 0.23701225
0.16135222 0.66083201 0.23588171
0.91088813 0.91168769 0.23713165
0.90929258 0.66215206 0.23544293
0.66100849 0.91185169 0.23691019
0.16126838 0.16079787 0.23681571
0.91078048 0.41129364 0.23657904
0.91130898 0.16132974 0.23705238
0.66219636 0.41111583 0.23653310
0.41131739 0.91193592 0.23666195
0.41200977 0.66311578 0.23496825
0.16155108 0.91183087 0.23684250
0.66134923 0.66164618 0.23658913
0.54034713 0.40108711 0.33170178
0.46372329 0.56792957 0.30322126
0.24501493 0.50969582 0.33067674
0.10028073 0.64532649 0.33049070
0.44129614 0.51317529 0.32544740
0.15119111 0.55196543 0.31749285
0.59571677 0.34212560 0.37066649
0.34740239 0.45757638 0.39821431
0.47119061 0.47169517 0.39120000
position of ions in cartesian coordinates (Angst):
11.00211469 6.36543962 0.01809065
9.61884086 8.76636418 0.01599422
8.23242889 6.36655638 0.01685040
6.84463310 8.76662803 0.02524771
12.38747463 3.96438391 0.01950230
11.00382419 1.56232474 0.03026215
9.61790968 3.96417143 0.02016325
2.68875476 1.56534999 0.01946047
15.16064531 8.76611751 0.03098294
13.77259126 6.36713640 0.01597737
12.38770368 8.76579874 0.02329916
5.45946215 6.36630702 0.01467002
8.23119981 1.56259483 0.02560621
6.84683974 3.96367042 0.01813277
5.45998214 1.56283919 0.02338952
4.07343201 3.96406850 0.01334842
12.38802831 7.16076224 2.31584098
11.00332655 4.75740696 2.31455251
9.61832892 7.16396262 2.31147005
13.77442792 4.76005823 2.30618309
11.00340492 9.56114479 2.32202537
4.07608772 2.36114942 2.31539997
8.23376059 9.56574460 2.31258188
12.39225670 2.35783699 2.32045567
8.23095827 4.76028060 2.30962522
6.84349337 7.16069225 2.31284219
5.45802052 4.75931738 2.30402420
15.16060934 7.15887141 2.31636073
9.61866742 2.35618543 2.32050970
13.77377057 9.56037849 2.32551573
6.84541414 2.35874520 2.31822793
16.54706676 9.55454076 2.33373000
5.45932429 3.15118563 4.56601451
4.06860233 5.55280946 4.55349495
2.68234098 3.15202298 4.57014866
12.38363862 5.55087571 4.56556042
6.84643757 0.75610390 4.58385617
11.00229025 7.95652365 4.57738620
4.07232489 0.75767077 4.57858055
13.77341075 7.96129945 4.57572063
9.62040456 5.55280082 4.56232195
8.23890337 3.15130478 4.56741774
6.84340330 5.55520918 4.55464949
11.00356614 3.14753493 4.57686500
8.23090266 7.96968505 4.55969706
1.29919927 0.75412272 4.58320279
5.45882332 7.94884021 4.59086565
9.61795742 0.75222334 4.58831369
6.84488878 3.93520109 6.83189347
5.45602971 1.54309641 6.88048712
4.05290312 3.93515472 6.83492277
8.23062839 1.54796151 6.88577756
5.45218437 6.34500256 6.85293265
15.15281896 8.75360249 6.88924642
13.75184119 6.35767707 6.84018503
12.38333777 8.75517714 6.88281248
2.67934104 1.54390659 6.88006760
12.37771650 3.94905083 6.87319177
10.99791377 1.54901336 6.88694344
9.62070380 3.94734358 6.87185710
9.61550470 8.75598588 6.87560050
8.24385926 6.36693026 6.82639443
6.84578852 8.75497723 6.88084592
11.00011400 6.35281984 6.87348491
8.21418001 3.85105246 9.63673681
8.28954192 5.45299640 8.80930901
5.54192861 4.89386294 9.60695693
4.68913688 6.19612574 9.60155202
7.73736681 4.92727120 9.45503199
4.73603283 5.29971613 9.22393312
8.50120748 3.28493138 10.76875563
6.38816657 4.39343624 11.56908625
7.83886084 4.52899832 11.36530362
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231
k-point 2 : 0.3333-0.0000 0.0000 plane waves: 56149
k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149
k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196
maximum and minimum number of plane-waves per node : 3542 3485
maximum number of plane-waves: 56231
maximum index in each direction:
IXMAX= 18 IYMAX= 18 IZMAX= 47
IXMIN= -18 IYMIN= -18 IZMIN= -47
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
NGZ is ok and might be reduce to 192
parallel 3D FFT for wavefunctions:
minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 37 NGY = 37 NGZ = 95
(NGX =144 NGY =144 NGZ =384)
gives a total of 130055 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 674.0000000 magnetization 73.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 4617 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8992
total energy-change (2. order) : 0.4227525E+04 (-0.2538509E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14403.871320
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006163 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65847440
Ewald energy TEWEN = 353685.57619261
-Hartree energ DENC = -404174.65689364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.96395155
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00258746
eigenvalues EBANDS = 2475.17769217
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4227.52456155 eV
energy without entropy = 4227.52197409 energy(sigma->0) = 4227.52369907
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11008
total energy-change (2. order) :-0.4330602E+04 (-0.3927289E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14403.871320
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006163 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65847440
Ewald energy TEWEN = 353685.57619261
-Hartree energ DENC = -404174.65689364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.96395155
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00162792
eigenvalues EBANDS = -1855.42299079
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -103.07708095 eV
energy without entropy = -103.07870886 energy(sigma->0) = -103.07762359
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10240
total energy-change (2. order) :-0.3226135E+03 (-0.3020542E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14403.871320
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006163 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65847440
Ewald energy TEWEN = 353685.57619261
-Hartree energ DENC = -404174.65689364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.96395155
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00317569
eigenvalues EBANDS = -2178.03807063
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.69061301 eV
energy without entropy = -425.69378870 energy(sigma->0) = -425.69167158
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10824
total energy-change (2. order) :-0.8588622E+01 (-0.8460174E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14403.871320
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006163 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65847440
Ewald energy TEWEN = 353685.57619261
-Hartree energ DENC = -404174.65689364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.96395155
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01192572
eigenvalues EBANDS = -2186.63544220
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.27923456 eV
energy without entropy = -434.29116027 energy(sigma->0) = -434.28320980
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11072
total energy-change (2. order) :-0.3034433E+00 (-0.3026098E+00)
number of electron 674.0000009 magnetization 69.8689199
augmentation part 188.3112427 magnetization 53.6659473
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14403.871320
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006163 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98798E+01 rms(broyden)= 0.98794E+01
rms(prec ) = 0.99556E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65847440
Ewald energy TEWEN = 353685.57619261
-Hartree energ DENC = -404174.65689364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.96395155
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01167002
eigenvalues EBANDS = -2186.93862981
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.58267786 eV
energy without entropy = -434.59434789 energy(sigma->0) = -434.58656787
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9703
total energy-change (2. order) : 0.4769732E+02 (-0.1113122E+02)
number of electron 674.0000010 magnetization 67.2198148
augmentation part 199.3143381 magnetization 50.0653337
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.808762 electrons x Angstroem
Tr[quadrupol] -14390.875381
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019136 eV
added-field ion interaction 6.935984 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72484E+01 rms(broyden)= 0.72480E+01
rms(prec ) = 0.77910E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8976
0.8976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.56915930
Ewald energy TEWEN = 353685.57619261
-Hartree energ DENC = -403341.15327383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.86269794
PAW double counting = 52000.73428107 -50292.60141307
entropy T*S EENTRO = 0.01134375
eigenvalues EBANDS = -2894.83497961
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.88535853 eV
energy without entropy = -386.89670228 energy(sigma->0) = -386.88913978
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11267
total energy-change (2. order) :-0.4138084E+03 (-0.4365405E+02)
number of electron 674.0000008 magnetization 65.7701997
augmentation part 181.4633610 magnetization 46.2507864
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -6.353898 electrons x Angstroem
Tr[quadrupol] -14396.432032
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.181092 eV
added-field ion interaction -319.898375 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15890E+02 rms(broyden)= 0.15889E+02
rms(prec ) = 0.20916E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5821
1.0406 0.1237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1032.57284434
Ewald energy TEWEN = 353685.57619261
-Hartree energ DENC = -404096.87240309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.73191849
PAW double counting = 55776.58681608 -54101.03081580
entropy T*S EENTRO = -0.01012131
eigenvalues EBANDS = -2184.19878063
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -800.69371600 eV
energy without entropy = -800.68359469 energy(sigma->0) = -800.69034223
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9931
total energy-change (2. order) : 0.3069360E+03 (-0.9938039E+01)
number of electron 674.0000010 magnetization 62.8977759
augmentation part 195.5620410 magnetization 51.5139547
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 1.646578 electrons x Angstroem
Tr[quadrupol] -14404.835735
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.079317 eV
added-field ion interaction 73.074365 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90847E+01 rms(broyden)= 0.90844E+01
rms(prec ) = 0.10125E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6122
1.3595 0.3161 0.1610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.64735869
Ewald energy TEWEN = 353685.57619261
-Hartree energ DENC = -403888.31546949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.37106010
PAW double counting = 57727.60588137 -56075.63521291
entropy T*S EENTRO = -0.00601496
eigenvalues EBANDS = -2455.95213514
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -493.75770642 eV
energy without entropy = -493.75169146 energy(sigma->0) = -493.75570143
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10211
total energy-change (2. order) : 0.4832148E+02 (-0.6528713E+01)
number of electron 674.0000009 magnetization 60.6990722
augmentation part 198.9233407 magnetization 49.5785192
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -1.107706 electrons x Angstroem
Tr[quadrupol] -14384.133308
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.035897 eV
added-field ion interaction -39.244555 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69090E+01 rms(broyden)= 0.69088E+01
rms(prec ) = 0.95682E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6850
1.6337 0.6302 0.3589 0.1171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1314.37185917
Ewald energy TEWEN = 353685.57619261
-Hartree energ DENC = -403286.87046145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.01668557
PAW double counting = 60426.92167857 -58804.40174517
entropy T*S EENTRO = -0.00840064
eigenvalues EBANDS = -2871.99267078
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.43622880 eV
energy without entropy = -445.42782816 energy(sigma->0) = -445.43342859
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10273
total energy-change (2. order) : 0.7416829E+02 (-0.3383483E+01)
number of electron 674.0000010 magnetization 58.6132085
augmentation part 199.5093202 magnetization 42.6106777
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -1.685506 electrons x Angstroem
Tr[quadrupol] -14416.641561
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.083112 eV
added-field ion interaction -69.773080 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23128E+01 rms(broyden)= 0.23125E+01
rms(prec ) = 0.28129E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6984
1.7677 0.6435 0.6435 0.3194 0.1180
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1283.79611902
Ewald energy TEWEN = 353685.57619261
-Hartree energ DENC = -404027.99286158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.86809207
PAW double counting = 60585.20340533 -58957.17959593
entropy T*S EENTRO = -0.02093123
eigenvalues EBANDS = -2034.46899382
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.26794021 eV
energy without entropy = -371.24700898 energy(sigma->0) = -371.26096313
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10362
total energy-change (2. order) :-0.1885488E+01 (-0.1844967E+01)
number of electron 674.0000010 magnetization 57.1505738
augmentation part 201.0821431 magnetization 40.9098874
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.726824 electrons x Angstroem
Tr[quadrupol] -14413.194988
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015455 eV
added-field ion interaction -36.593248 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30310E+01 rms(broyden)= 0.30306E+01
rms(prec ) = 0.33656E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6777
2.0341 0.6485 0.4913 0.4913 0.1183 0.2827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.04360805
Ewald energy TEWEN = 353685.57619261
-Hartree energ DENC = -403863.28401783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.08604774
PAW double counting = 61142.26272237 -59518.54792835
entropy T*S EENTRO = -0.00759856
eigenvalues EBANDS = -2229.23308746
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.15342811 eV
energy without entropy = -373.14582955 energy(sigma->0) = -373.15089526
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10109
total energy-change (2. order) : 0.5095440E+00 (-0.4722287E+00)
number of electron 674.0000010 magnetization 55.4530143
augmentation part 201.2329243 magnetization 37.7260716
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.134517 electrons x Angstroem
Tr[quadrupol] -14413.761190
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000529 eV
added-field ion interaction -5.167109 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25194E+01 rms(broyden)= 0.25193E+01
rms(prec ) = 0.32407E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6689
2.1777 0.7258 0.5296 0.5296 0.1182 0.3005 0.3005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.48467269
Ewald energy TEWEN = 353685.57619261
-Hartree energ DENC = -403863.14590867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.89730797
PAW double counting = 61655.70009165 -60036.32706228
entropy T*S EENTRO = -0.00324335
eigenvalues EBANDS = -2255.77656809
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.64388414 eV
energy without entropy = -372.64064080 energy(sigma->0) = -372.64280303
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10211
total energy-change (2. order) :-0.1594475E+01 (-0.3242810E+00)
number of electron 674.0000010 magnetization 53.9392247
augmentation part 200.8313539 magnetization 38.2614539
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.010836 electrons x Angstroem
Tr[quadrupol] -14409.986872
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction -0.448558 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14981E+01 rms(broyden)= 0.14980E+01
rms(prec ) = 0.16004E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6703
2.1449 0.6261 0.6261 0.6412 0.6412 0.1182 0.2824 0.2824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.20375003
Ewald energy TEWEN = 353685.57619261
-Hartree energ DENC = -403822.84431083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.13789280
PAW double counting = 62154.02180414 -60539.12571677
entropy T*S EENTRO = -0.00975237
eigenvalues EBANDS = -2294.14885165
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.23835872 eV
energy without entropy = -374.22860635 energy(sigma->0) = -374.23510793
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10165
total energy-change (2. order) :-0.4819877E+01 (-0.1566356E+00)
number of electron 674.0000010 magnetization 52.7204747
augmentation part 200.6616775 magnetization 37.2387420
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.015756 electrons x Angstroem
Tr[quadrupol] -14406.937770
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000007 eV
added-field ion interaction -0.370179 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15940E+01 rms(broyden)= 0.15940E+01
rms(prec ) = 0.18582E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6490
2.0590 0.8817 0.8817 0.5233 0.5233 0.1182 0.2945 0.2945 0.2646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.28212440
Ewald energy TEWEN = 353685.57619261
-Hartree energ DENC = -403777.71467455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.20467715
PAW double counting = 62105.60920098 -60489.13244098
entropy T*S EENTRO = -0.00787029
eigenvalues EBANDS = -2342.82607845
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.05823581 eV
energy without entropy = -379.05036551 energy(sigma->0) = -379.05561238
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10172
total energy-change (2. order) :-0.2021229E+01 (-0.8195541E-01)
number of electron 674.0000010 magnetization 50.4900564
augmentation part 200.5776210 magnetization 34.7781305
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.028604 electrons x Angstroem
Tr[quadrupol] -14406.043177
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000024 eV
added-field ion interaction -0.672024 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13980E+01 rms(broyden)= 0.13980E+01
rms(prec ) = 0.17121E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6678
2.0010 1.1182 1.1182 0.4765 0.4765 0.5031 0.1182 0.3274 0.3274 0.2115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.98026326
Ewald energy TEWEN = 353685.57619261
-Hartree energ DENC = -403767.33696874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.07313290
PAW double counting = 61957.82153349 -60338.73479848
entropy T*S EENTRO = -0.01051432
eigenvalues EBANDS = -2356.39893913
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.07946509 eV
energy without entropy = -381.06895078 energy(sigma->0) = -381.07596032
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11273
total energy-change (2. order) :-0.5819325E+01 (-0.1669390E+00)
number of electron 674.0000010 magnetization 47.5273991
augmentation part 200.3551900 magnetization 32.2722219
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.083414 electrons x Angstroem
Tr[quadrupol] -14405.163072
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000204 eV
added-field ion interaction 1.959738 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13887E+01 rms(broyden)= 0.13887E+01
rms(prec ) = 0.16838E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6913
1.9580 1.3482 1.3482 0.6799 0.5189 0.5189 0.1182 0.3455 0.2814 0.2814
0.2054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.61184519
Ewald energy TEWEN = 353685.57619261
-Hartree energ DENC = -403764.96327948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.32850503
PAW double counting = 61919.60012575 -60298.71665195
entropy T*S EENTRO = -0.01268828
eigenvalues EBANDS = -2365.27347210
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.89878990 eV
energy without entropy = -386.88610163 energy(sigma->0) = -386.89456048
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11253
total energy-change (2. order) :-0.4107003E+01 (-0.1689165E+00)
number of electron 674.0000010 magnetization 45.4946549
augmentation part 200.1656711 magnetization 30.5677501
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.275621 electrons x Angstroem
Tr[quadrupol] -14404.734690
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002222 eV
added-field ion interaction 13.876615 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90627E+00 rms(broyden)= 0.90625E+00
rms(prec ) = 0.10679E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7204
2.0380 2.0380 1.0924 0.7204 0.5414 0.5414 0.4604 0.1182 0.3038 0.3038
0.2905 0.1963
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.52670399
Ewald energy TEWEN = 353685.57619261
-Hartree energ DENC = -403763.90718764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.09932443
PAW double counting = 61932.54305686 -60310.70883819
entropy T*S EENTRO = -0.01131128
eigenvalues EBANDS = -2380.07436695
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.00579286 eV
energy without entropy = -390.99448158 energy(sigma->0) = -391.00202243
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10610
total energy-change (2. order) :-0.2989354E+01 (-0.6756013E-01)
number of electron 674.0000010 magnetization 44.0023318
augmentation part 200.1863501 magnetization 29.9203308
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.378401 electrons x Angstroem
Tr[quadrupol] -14404.056481
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004189 eV
added-field ion interaction 21.309282 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74333E+00 rms(broyden)= 0.74332E+00
rms(prec ) = 0.82138E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6967
2.0655 2.0655 1.0113 0.8066 0.5583 0.5583 0.3982 0.3982 0.1182 0.3196
0.3196 0.2404 0.1970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.95740392
Ewald energy TEWEN = 353685.57619261
-Hartree energ DENC = -403744.55445894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.70394785
PAW double counting = 61887.24533511 -60265.06102855
entropy T*S EENTRO = -0.00903267
eigenvalues EBANDS = -2407.80413980
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.99514716 eV
energy without entropy = -393.98611448 energy(sigma->0) = -393.99213627
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10259
total energy-change (2. order) :-0.1770117E+01 (-0.2238089E-01)
number of electron 674.0000010 magnetization 41.4142324
augmentation part 200.2603627 magnetization 27.8973007
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.438935 electrons x Angstroem
Tr[quadrupol] -14403.290213
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005636 eV
added-field ion interaction 26.027835 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67909E+00 rms(broyden)= 0.67909E+00
rms(prec ) = 0.74629E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7198
2.4002 1.7630 0.9727 0.9727 0.7030 0.7030 0.5242 0.5242 0.1182 0.3415
0.2963 0.2963 0.2660 0.1962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.67450982
Ewald energy TEWEN = 353685.57619261
-Hartree energ DENC = -403723.70114160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.26570324
PAW double counting = 61864.85649615 -60242.77741346
entropy T*S EENTRO = -0.01228950
eigenvalues EBANDS = -2433.59795472
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.76526415 eV
energy without entropy = -395.75297466 energy(sigma->0) = -395.76116765
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11416
total energy-change (2. order) :-0.2407120E+01 (-0.4962338E-01)
number of electron 674.0000010 magnetization 38.0383114
augmentation part 200.3385327 magnetization 25.5715270
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.502186 electrons x Angstroem
Tr[quadrupol] -14402.567206
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007378 eV
added-field ion interaction 32.775140 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69989E+00 rms(broyden)= 0.69989E+00
rms(prec ) = 0.76705E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7421
2.6129 1.7092 1.2737 1.2737 0.6982 0.6982 0.5273 0.5273 0.1182 0.3757
0.3004 0.3004 0.2810 0.1959 0.2401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1386.42007259
Ewald energy TEWEN = 353685.57619261
-Hartree energ DENC = -403701.37962942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.55031652
PAW double counting = 61829.86059588 -60207.75601186
entropy T*S EENTRO = -0.01043821
eigenvalues EBANDS = -2463.38411508
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.17238366 eV
energy without entropy = -398.16194544 energy(sigma->0) = -398.16890425
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11977
total energy-change (2. order) :-0.2657131E+01 (-0.6727564E-01)
number of electron 674.0000010 magnetization 33.1285377
augmentation part 200.3674142 magnetization 21.8101849
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.587530 electrons x Angstroem
Tr[quadrupol] -14401.649782
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010099 eV
added-field ion interaction 34.839163 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58269E+00 rms(broyden)= 0.58268E+00
rms(prec ) = 0.61980E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8109
3.0637 2.0832 1.4890 1.4890 0.7322 0.7322 0.5369 0.5369 0.5802 0.1182
0.3438 0.3057 0.3057 0.2601 0.1957 0.2013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1388.48137542
Ewald energy TEWEN = 353685.57619261
-Hartree energ DENC = -403681.70642882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.62227964
PAW double counting = 61769.18126401 -60146.71184866
entropy T*S EENTRO = -0.01130350
eigenvalues EBANDS = -2486.21167827
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.82951426 eV
energy without entropy = -400.81821076 energy(sigma->0) = -400.82574643
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12972
total energy-change (2. order) :-0.4465287E+01 (-0.1338152E+00)
number of electron 674.0000010 magnetization 27.9257406
augmentation part 200.2562401 magnetization 18.2813750
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.618680 electrons x Angstroem
Tr[quadrupol] -14400.975005
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011198 eV
added-field ion interaction 25.610840 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46781E+00 rms(broyden)= 0.46780E+00
rms(prec ) = 0.47604E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8729
4.0359 2.2571 1.6035 1.6035 0.7787 0.7787 0.5374 0.5374 0.5468 0.4611
0.1182 0.3053 0.3053 0.3164 0.2613 0.1974 0.1950
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.25195312
Ewald energy TEWEN = 353685.57619261
-Hartree energ DENC = -403673.91139379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.23182404
PAW double counting = 61624.13057729 -60000.39083650
entropy T*S EENTRO = -0.01428631
eigenvalues EBANDS = -2487.11946485
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.29480107 eV
energy without entropy = -405.28051476 energy(sigma->0) = -405.29003897
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12840
total energy-change (2. order) :-0.3935718E+01 (-0.1261798E+00)
number of electron 674.0000010 magnetization 24.5098547
augmentation part 200.1006273 magnetization 16.8316912
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.552999 electrons x Angstroem
Tr[quadrupol] -14401.300279
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008946 eV
added-field ion interaction 21.241979 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44196E+00 rms(broyden)= 0.44194E+00
rms(prec ) = 0.45468E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8904
4.5522 2.4047 1.6642 1.6642 0.8135 0.8135 0.5366 0.5366 0.5373 0.5373
0.1182 0.3061 0.3061 0.3078 0.2858 0.2513 0.1968 0.1944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.88534309
Ewald energy TEWEN = 353685.57619261
-Hartree energ DENC = -403675.78498831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.10174897
PAW double counting = 61483.79335070 -59859.07719825
entropy T*S EENTRO = -0.02200605
eigenvalues EBANDS = -2482.65359546
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.23051939 eV
energy without entropy = -409.20851334 energy(sigma->0) = -409.22318404
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11807
total energy-change (2. order) :-0.1709020E+01 (-0.4992489E-01)
number of electron 674.0000010 magnetization 23.6134965
augmentation part 200.0282074 magnetization 17.5995437
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.443645 electrons x Angstroem
Tr[quadrupol] -14402.052481
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005758 eV
added-field ion interaction 17.041427 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47781E+00 rms(broyden)= 0.47780E+00
rms(prec ) = 0.48956E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8442
4.5246 2.3643 1.6519 1.6519 0.8094 0.8094 0.5367 0.5367 0.5439 0.5439
0.1182 0.3061 0.3061 0.3143 0.2825 0.2530 0.1968 0.1942 0.0966
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.68797980
Ewald energy TEWEN = 353685.57619261
-Hartree energ DENC = -403683.46409708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.70455618
PAW double counting = 61408.69577989 -59783.74727349
entropy T*S EENTRO = -0.03072844
eigenvalues EBANDS = -2471.31258245
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.93953966 eV
energy without entropy = -410.90881122 energy(sigma->0) = -410.92929684
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10445
total energy-change (2. order) :-0.4120287E+00 (-0.4635731E-02)
number of electron 674.0000010 magnetization 25.0901720
augmentation part 200.0155151 magnetization 19.5377094
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.443752 electrons x Angstroem
Tr[quadrupol] -14403.083085
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005761 eV
added-field ion interaction 32.933385 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47641E+00 rms(broyden)= 0.47641E+00
rms(prec ) = 0.49292E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8554
4.6631 2.2328 1.5974 1.5974 0.9416 0.8082 0.8082 0.5366 0.5366 0.5886
0.5886 0.1182 0.3081 0.3081 0.3189 0.3189 0.2590 0.1959 0.1990 0.1823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1386.57993486
Ewald energy TEWEN = 353685.57619261
-Hartree energ DENC = -403687.03545583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.34901663
PAW double counting = 61390.86338818 -59765.88565251
entropy T*S EENTRO = -0.03122751
eigenvalues EBANDS = -2483.71839814
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.35156840 eV
energy without entropy = -411.32034089 energy(sigma->0) = -411.34115923
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10476
total energy-change (2. order) : 0.4322017E+00 (-0.5157256E-02)
number of electron 674.0000010 magnetization 28.3048198
augmentation part 200.0515523 magnetization 21.8699470
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.499687 electrons x Angstroem
Tr[quadrupol] -14402.108608
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007305 eV
added-field ion interaction 26.648532 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47910E+00 rms(broyden)= 0.47910E+00
rms(prec ) = 0.50458E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9065
4.9028 2.2572 2.2019 1.5510 1.5510 0.8410 0.8410 0.5362 0.5362 0.6348
0.6348 0.1182 0.3794 0.3472 0.3038 0.3038 0.2689 0.2591 0.1973 0.1932
0.1776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.29353822
Ewald energy TEWEN = 353685.57619261
-Hartree energ DENC = -403678.60287392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.75904281
PAW double counting = 61419.82756947 -59794.92195667
entropy T*S EENTRO = -0.02913195
eigenvalues EBANDS = -2485.77238055
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.91936667 eV
energy without entropy = -410.89023472 energy(sigma->0) = -410.90965602
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12284
total energy-change (2. order) : 0.6072820E+00 (-0.1716920E-01)
number of electron 674.0000010 magnetization 32.7702973
augmentation part 200.1237461 magnetization 24.4725021
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.656481 electrons x Angstroem
Tr[quadrupol] -14400.749286
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012608 eV
added-field ion interaction 29.134325 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52863E+00 rms(broyden)= 0.52862E+00
rms(prec ) = 0.61598E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0055
5.1224 4.2788 2.3351 1.5744 1.5744 0.9180 0.9180 0.5365 0.5365 0.6594
0.6594 0.5100 0.1182 0.3781 0.3080 0.3080 0.3137 0.2620 0.2494 0.1969
0.1940 0.1699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1382.77402804
Ewald energy TEWEN = 353685.57619261
-Hartree energ DENC = -403656.98185680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.56059349
PAW double counting = 61466.32014611 -59841.54859456
entropy T*S EENTRO = -0.01315027
eigenvalues EBANDS = -2509.95007663
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.31208470 eV
energy without entropy = -410.29893443 energy(sigma->0) = -410.30770128
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12286
total energy-change (2. order) : 0.2470571E+00 (-0.1612922E-01)
number of electron 674.0000010 magnetization 34.1771325
augmentation part 200.1572779 magnetization 24.3214230
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.755105 electrons x Angstroem
Tr[quadrupol] -14399.315207
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016681 eV
added-field ion interaction 31.258270 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63939E+00 rms(broyden)= 0.63939E+00
rms(prec ) = 0.73317E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9827
5.0716 4.7177 2.3436 1.5745 1.5745 0.9237 0.9237 0.5365 0.5365 0.6550
0.6550 0.4961 0.1182 0.3893 0.3082 0.3082 0.3127 0.2623 0.2502 0.1969
0.1941 0.1694 0.0843
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1384.89389993
Ewald energy TEWEN = 353685.57619261
-Hartree energ DENC = -403631.62752733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.21656228
PAW double counting = 61485.06786895 -59860.30194060
entropy T*S EENTRO = -0.01293541
eigenvalues EBANDS = -2537.82778136
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.06502762 eV
energy without entropy = -410.05209221 energy(sigma->0) = -410.06071581
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10253
total energy-change (2. order) : 0.1941627E+00 (-0.1931581E-02)
number of electron 674.0000010 magnetization 24.0794309
augmentation part 200.1699448 magnetization 13.8936929
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.802170 electrons x Angstroem
Tr[quadrupol] -14398.807132
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018825 eV
added-field ion interaction 33.206582 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68440E+00 rms(broyden)= 0.68439E+00
rms(prec ) = 0.77905E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9711
6.7271 2.3733 1.6058 1.6058 1.6476 1.6476 0.9013 0.9013 0.5367 0.5367
0.6772 0.6772 0.5841 0.4446 0.1182 0.3077 0.3077 0.3202 0.3202 0.2611
0.2452 0.1968 0.1936 0.1706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1386.84006765
Ewald energy TEWEN = 353685.57619261
-Hartree energ DENC = -403623.34231713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.50818135
PAW double counting = 61496.90951171 -59872.14084472
entropy T*S EENTRO = -0.01132261
eigenvalues EBANDS = -2548.16096714
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.87086495 eV
energy without entropy = -409.85954234 energy(sigma->0) = -409.86709075
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15481
total energy-change (2. order) :-0.1078871E+01 (-0.9167266E-01)
number of electron 674.0000010 magnetization 17.3496928
augmentation part 200.1063726 magnetization 10.5369126
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.426956 electrons x Angstroem
Tr[quadrupol] -14403.320168
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005333 eV
added-field ion interaction 32.960761 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57796E+00 rms(broyden)= 0.57794E+00
rms(prec ) = 0.64375E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1326
10.4147 2.3320 1.8887 1.8887 1.7390 1.7390 0.9827 0.9827 0.5367 0.5367
0.6795 0.6795 0.5832 0.5832 0.1182 0.3392 0.3392 0.3064 0.3064 0.2774
0.2601 0.2414 0.1968 0.1936 0.1705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1386.60773887
Ewald energy TEWEN = 353685.57619261
-Hartree energ DENC = -403679.49435649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.08727798
PAW double counting = 61376.05249465 -59751.34557021
entropy T*S EENTRO = -0.02114129
eigenvalues EBANDS = -2491.36300550
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.94973607 eV
energy without entropy = -410.92859478 energy(sigma->0) = -410.94268897
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15058
total energy-change (2. order) :-0.8175271E+00 (-0.5021124E-01)
number of electron 674.0000010 magnetization 9.4483162
augmentation part 200.0312474 magnetization 5.7293940
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.194825 electrons x Angstroem
Tr[quadrupol] -14405.748012
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001110 eV
added-field ion interaction 17.365523 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69254E+00 rms(broyden)= 0.69252E+00
rms(prec ) = 0.74756E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2419
13.9237 2.2666 1.8909 1.8909 1.8104 1.8104 1.0397 1.0397 0.6914 0.6914
0.5366 0.5366 0.5895 0.5895 0.1182 0.3497 0.3497 0.3061 0.3061 0.3026
0.2609 0.2446 0.1968 0.1937 0.1707 0.1821
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.01672354
Ewald energy TEWEN = 353685.57619261
-Hartree energ DENC = -403717.40559152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.24559977
PAW double counting = 61318.42414893 -59694.07583299
entropy T*S EENTRO = -0.01891157
eigenvalues EBANDS = -2437.48022529
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.76726321 eV
energy without entropy = -411.74835164 energy(sigma->0) = -411.76095936
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14835
total energy-change (2. order) :-0.1005327E+01 (-0.3892159E-01)
number of electron 674.0000010 magnetization 4.5532835
augmentation part 199.9809165 magnetization 3.2642545
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.169409 electrons x Angstroem
Tr[quadrupol] -14408.546123
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000840 eV
added-field ion interaction -8.529209 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48780E+00 rms(broyden)= 0.48778E+00
rms(prec ) = 0.50438E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2955
16.2853 2.2152 1.8928 1.8928 1.7826 1.7826 1.0502 1.0502 0.6901 0.6901
0.5365 0.5365 0.5935 0.5935 0.4448 0.1182 0.3802 0.3079 0.3079 0.3209
0.2756 0.2612 0.2425 0.1968 0.1936 0.1711 0.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.12226211
Ewald energy TEWEN = 353685.57619261
-Hartree energ DENC = -403762.87052909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.12573425
PAW double counting = 61273.41892102 -59649.62941530
entropy T*S EENTRO = 0.01264207
eigenvalues EBANDS = -2365.47903122
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.77259024 eV
energy without entropy = -412.78523231 energy(sigma->0) = -412.77680427
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12536
total energy-change (2. order) :-0.1040372E+01 (-0.1071020E-01)
number of electron 674.0000010 magnetization 3.7516952
augmentation part 199.9866209 magnetization 2.9875042
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.295105 electrons x Angstroem
Tr[quadrupol] -14410.420757
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002548 eV
added-field ion interaction -20.140512 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38028E+00 rms(broyden)= 0.38027E+00
rms(prec ) = 0.43247E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2669
16.5707 2.1816 1.9241 1.9241 1.7530 1.7530 1.0210 1.0210 0.6710 0.6710
0.5363 0.5363 0.6504 0.5749 0.1182 0.3553 0.3553 0.3531 0.3531 0.3037
0.3037 0.3072 0.2606 0.2438 0.1968 0.1936 0.1699 0.1699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.50925078
Ewald energy TEWEN = 353685.57619261
-Hartree energ DENC = -403791.45100247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.10278250
PAW double counting = 61251.65455625 -59628.20935072
entropy T*S EENTRO = 0.00750827
eigenvalues EBANDS = -2324.95353317
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.81296265 eV
energy without entropy = -413.82047092 energy(sigma->0) = -413.81546541
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10453
total energy-change (2. order) :-0.5272501E-01 (-0.9336212E-03)
number of electron 674.0000010 magnetization 4.0252062
augmentation part 199.9953361 magnetization 3.4291125
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.311401 electrons x Angstroem
Tr[quadrupol] -14410.449096
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002837 eV
added-field ion interaction -24.039965 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34680E+00 rms(broyden)= 0.34680E+00
rms(prec ) = 0.38941E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2945
17.0299 2.0459 2.0459 2.1200 1.8462 1.8462 0.9102 0.9102 0.9495 0.9495
0.5366 0.5366 0.6236 0.6236 0.6485 0.6299 0.1182 0.3842 0.3066 0.3066
0.3432 0.3204 0.2778 0.2612 0.2425 0.1968 0.1936 0.1706 0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.60950954
Ewald energy TEWEN = 353685.57619261
-Hartree energ DENC = -403792.16669125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.01673638
PAW double counting = 61255.28908867 -59631.99508768
entropy T*S EENTRO = 0.00419214
eigenvalues EBANDS = -2320.15026139
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.86568767 eV
energy without entropy = -413.86987980 energy(sigma->0) = -413.86708505
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10928
total energy-change (2. order) :-0.3807400E+00 (-0.1585014E-02)
number of electron 674.0000010 magnetization 4.2406014
augmentation part 200.0216542 magnetization 3.6127681
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.304970 electrons x Angstroem
Tr[quadrupol] -14409.911864
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002721 eV
added-field ion interaction -25.363364 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29748E+00 rms(broyden)= 0.29748E+00
rms(prec ) = 0.31823E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3613
19.0732 2.2411 2.2411 1.9573 1.9573 1.9292 1.1031 1.1031 1.0192 1.0192
0.5366 0.5366 0.6658 0.6658 0.5748 0.5748 0.4687 0.1182 0.3637 0.3071
0.3071 0.3241 0.2875 0.2606 0.2431 0.2321 0.1968 0.1936 0.1706 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.28622590
Ewald energy TEWEN = 353685.57619261
-Hartree energ DENC = -403778.83196722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.55868689
PAW double counting = 61281.63763742 -59658.65796116
entropy T*S EENTRO = 0.00394298
eigenvalues EBANDS = -2331.76981842
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.24642768 eV
energy without entropy = -414.25037066 energy(sigma->0) = -414.24774201
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11987
total energy-change (2. order) :-0.6105088E+00 (-0.3391625E-02)
number of electron 674.0000010 magnetization 3.6819295
augmentation part 200.0655596 magnetization 3.0343691
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.318541 electrons x Angstroem
Tr[quadrupol] -14409.533028
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002968 eV
added-field ion interaction -26.491984 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27253E+00 rms(broyden)= 0.27253E+00
rms(prec ) = 0.29491E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3710
20.3555 2.1051 2.1051 2.1847 2.1847 1.6382 1.1259 1.1259 1.0794 1.0794
0.5366 0.5366 0.6796 0.6796 0.5569 0.5383 0.5383 0.1182 0.3744 0.3067
0.3067 0.3197 0.3197 0.2813 0.2611 0.2428 0.1968 0.1935 0.1943 0.1706
0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.15735809
Ewald energy TEWEN = 353685.57619261
-Hartree energ DENC = -403759.76188190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.80415884
PAW double counting = 61327.82854436 -59705.48470250
entropy T*S EENTRO = 0.00384468
eigenvalues EBANDS = -2348.93108400
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.85693651 eV
energy without entropy = -414.86078119 energy(sigma->0) = -414.85821807
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10625
total energy-change (2. order) :-0.8012452E-01 (-0.1109747E-02)
number of electron 674.0000010 magnetization 2.7587812
augmentation part 200.0781125 magnetization 2.2260538
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.344523 electrons x Angstroem
Tr[quadrupol] -14409.868323
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003472 eV
added-field ion interaction -27.624902 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22194E+00 rms(broyden)= 0.22193E+00
rms(prec ) = 0.24135E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3833
21.4756 2.3980 2.3980 1.8821 1.8821 1.3965 1.1656 1.1656 1.1974 1.1974
0.7264 0.7264 0.5365 0.5365 0.5809 0.5809 0.5659 0.4853 0.1182 0.3577
0.3358 0.3064 0.3064 0.2928 0.2604 0.2524 0.2418 0.1968 0.1936 0.1660
0.1708 0.1697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.02393653
Ewald energy TEWEN = 353685.57619261
-Hartree energ DENC = -403758.77840863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.61982047
PAW double counting = 61343.20995222 -59721.18472663
entropy T*S EENTRO = 0.00248157
eigenvalues EBANDS = -2348.35694251
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.93706103 eV
energy without entropy = -414.93954261 energy(sigma->0) = -414.93788822
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10701
total energy-change (2. order) :-0.1073686E+00 (-0.1216888E-02)
number of electron 674.0000010 magnetization 2.2315705
augmentation part 200.0943006 magnetization 1.8839859
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.365333 electrons x Angstroem
Tr[quadrupol] -14410.281767
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003905 eV
added-field ion interaction -28.203460 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16561E+00 rms(broyden)= 0.16560E+00
rms(prec ) = 0.18309E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3899
22.2726 2.4660 2.4660 1.6404 1.6404 1.4532 1.4532 1.4605 1.0814 1.0814
0.8189 0.8189 0.5366 0.5366 0.6297 0.6297 0.5764 0.5764 0.1182 0.3704
0.3704 0.3067 0.3067 0.3253 0.2872 0.2613 0.2453 0.2410 0.1968 0.1936
0.1706 0.1661 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.44494607
Ewald energy TEWEN = 353685.57619261
-Hartree energ DENC = -403758.59308877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.38538886
PAW double counting = 61353.55712796 -59731.84040081
entropy T*S EENTRO = 0.00079729
eigenvalues EBANDS = -2347.52602619
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.04442965 eV
energy without entropy = -415.04522694 energy(sigma->0) = -415.04469541
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10563
total energy-change (2. order) :-0.2629019E+00 (-0.8284256E-03)
number of electron 674.0000010 magnetization 1.9770329
augmentation part 200.1147232 magnetization 1.7345801
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.363944 electrons x Angstroem
Tr[quadrupol] -14410.119587
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003875 eV
added-field ion interaction -27.010422 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12110E+00 rms(broyden)= 0.12110E+00
rms(prec ) = 0.12910E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3833
22.6481 2.4450 2.4450 1.7695 1.7033 1.7033 1.4955 1.4955 0.9232 0.9232
0.9239 0.9239 0.5366 0.5366 0.6566 0.6566 0.5829 0.5829 0.1182 0.4079
0.3598 0.3068 0.3068 0.3269 0.3269 0.2905 0.2606 0.2445 0.2392 0.1968
0.1936 0.1706 0.1666 0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.63801432
Ewald energy TEWEN = 353685.57619261
-Hartree energ DENC = -403746.86797818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.01325703
PAW double counting = 61361.09556907 -59739.53465282
entropy T*S EENTRO = -0.00043032
eigenvalues EBANDS = -2360.17793657
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.30733154 eV
energy without entropy = -415.30690122 energy(sigma->0) = -415.30718810
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10388
total energy-change (2. order) :-0.2024840E+00 (-0.3866043E-03)
number of electron 674.0000010 magnetization 1.8264987
augmentation part 200.1266809 magnetization 1.6352073
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.348989 electrons x Angstroem
Tr[quadrupol] -14409.798077
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003563 eV
added-field ion interaction -24.859215 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10379E+00 rms(broyden)= 0.10379E+00
rms(prec ) = 0.11015E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3792
22.8309 2.5744 2.5744 2.0466 1.6592 1.6592 1.5287 1.5287 0.9320 0.9320
0.9464 0.9464 0.6823 0.6823 0.5366 0.5366 0.5472 0.5472 0.4784 0.4784
0.1182 0.3665 0.3314 0.3065 0.3065 0.2924 0.2662 0.2607 0.2425 0.2373
0.1968 0.1936 0.1706 0.1667 0.1667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.78953289
Ewald energy TEWEN = 353685.57619261
-Hartree energ DENC = -403733.64245273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.75390572
PAW double counting = 61362.32820270 -59740.74291340
entropy T*S EENTRO = -0.00058533
eigenvalues EBANDS = -2375.52233131
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.50981553 eV
energy without entropy = -415.50923020 energy(sigma->0) = -415.50962042
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10589
total energy-change (2. order) :-0.9196021E-01 (-0.2540320E-03)
number of electron 674.0000010 magnetization 1.4693356
augmentation part 200.1319991 magnetization 1.3025247
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.326199 electrons x Angstroem
Tr[quadrupol] -14409.511168
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003113 eV
added-field ion interaction -22.262599 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97858E-01 rms(broyden)= 0.97858E-01
rms(prec ) = 0.10498E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3898
23.0394 2.9383 2.9383 2.2549 1.6012 1.6012 1.6022 1.6022 0.9896 0.9896
0.9291 0.9291 0.7328 0.7328 0.5366 0.5366 0.6195 0.5780 0.5780 0.4598
0.1182 0.3639 0.3340 0.3067 0.3067 0.3052 0.2870 0.2608 0.2440 0.2404
0.1968 0.1936 0.1830 0.1706 0.1665 0.1665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.38659935
Ewald energy TEWEN = 353685.57619261
-Hartree energ DENC = -403722.84101612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.62849333
PAW double counting = 61364.30111663 -59742.66673985
entropy T*S EENTRO = -0.00074040
eigenvalues EBANDS = -2388.93631462
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.60177574 eV
energy without entropy = -415.60103535 energy(sigma->0) = -415.60152894
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12389
total energy-change (2. order) :-0.1107512E+00 (-0.8429648E-03)
number of electron 674.0000010 magnetization 1.1495882
augmentation part 200.1449524 magnetization 1.0372896
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.268837 electrons x Angstroem
Tr[quadrupol] -14408.965796
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002114 eV
added-field ion interaction -11.930856 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69089E-01 rms(broyden)= 0.69087E-01
rms(prec ) = 0.74820E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3979
23.2145 3.3012 3.3012 2.3020 1.6481 1.6481 1.5949 1.5949 1.0209 1.0209
1.0557 0.7903 0.7903 0.7914 0.5366 0.5366 0.6076 0.6076 0.5782 0.5782
0.1182 0.3921 0.3686 0.3067 0.3067 0.3264 0.2969 0.2826 0.2610 0.2439
0.2389 0.1968 0.1936 0.1706 0.1663 0.1670 0.1683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.71934088
Ewald energy TEWEN = 353685.57619261
-Hartree energ DENC = -403696.94169987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.42905008
PAW double counting = 61375.01053003 -59753.33911937
entropy T*S EENTRO = -0.00114465
eigenvalues EBANDS = -2425.11630997
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.71252695 eV
energy without entropy = -415.71138230 energy(sigma->0) = -415.71214540
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12645
total energy-change (2. order) :-0.7120827E-01 (-0.9550623E-03)
number of electron 674.0000010 magnetization 0.7338127
augmentation part 200.1664065 magnetization 0.6560719
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.190600 electrons x Angstroem
Tr[quadrupol] -14407.910558
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001063 eV
added-field ion interaction -8.458743 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45638E-01 rms(broyden)= 0.45633E-01
rms(prec ) = 0.48932E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4099
23.5328 3.4628 3.4628 2.4866 1.6680 1.6680 1.5779 1.5779 1.3757 1.0309
1.0309 0.8708 0.8708 0.7644 0.5366 0.5366 0.6718 0.6718 0.5849 0.5849
0.4551 0.1182 0.3598 0.3598 0.3067 0.3067 0.3252 0.2913 0.2799 0.2609
0.2438 0.2387 0.1968 0.1936 0.1706 0.1678 0.1668 0.1658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.19250505
Ewald energy TEWEN = 353685.57619261
-Hartree energ DENC = -403668.24741301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.25392771
PAW double counting = 61390.55644309 -59768.94833427
entropy T*S EENTRO = -0.00185452
eigenvalues EBANDS = -2457.11583520
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.78373522 eV
energy without entropy = -415.78188070 energy(sigma->0) = -415.78311704
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12627
total energy-change (2. order) :-0.7802238E-01 (-0.9471836E-03)
number of electron 674.0000010 magnetization 0.4616037
augmentation part 200.1941857 magnetization 0.4247578
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.110501 electrons x Angstroem
Tr[quadrupol] -14406.619334
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000357 eV
added-field ion interaction -3.255511 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44945E-01 rms(broyden)= 0.44940E-01
rms(prec ) = 0.48177E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4346
23.7983 5.2074 2.6752 2.6752 2.0306 1.6667 1.6667 1.4519 1.4519 1.0187
1.0187 0.8990 0.8990 0.5366 0.5366 0.7149 0.7149 0.7117 0.5952 0.5952
0.5233 0.4346 0.1182 0.3705 0.3066 0.3066 0.3268 0.3268 0.2899 0.2760
0.2610 0.2437 0.2388 0.1968 0.1936 0.1706 0.1679 0.1668 0.1658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.39644228
Ewald energy TEWEN = 353685.57619261
-Hartree energ DENC = -403633.88310311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.07982308
PAW double counting = 61402.31292858 -59780.75559815
entropy T*S EENTRO = -0.00196541
eigenvalues EBANDS = -2496.53711078
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.86175760 eV
energy without entropy = -415.85979218 energy(sigma->0) = -415.86110246
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12825
total energy-change (2. order) :-0.4974389E-01 (-0.1163286E-02)
number of electron 674.0000010 magnetization 0.5208405
augmentation part 200.2152339 magnetization 0.4891355
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.033432 electrons x Angstroem
Tr[quadrupol] -14404.810972
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000033 eV
added-field ion interaction -2.381460 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46193E-01 rms(broyden)= 0.46189E-01
rms(prec ) = 0.53886E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4567
23.8562 6.2242 2.7104 2.7104 2.5195 1.6689 1.6689 1.4449 1.4449 1.0223
1.0223 0.9708 0.9708 0.7772 0.7772 0.5366 0.5366 0.6378 0.6378 0.5653
0.5653 0.5265 0.1182 0.3721 0.3721 0.3067 0.3067 0.3282 0.3046 0.2889
0.2722 0.2609 0.2437 0.2387 0.1968 0.1936 0.1706 0.1678 0.1668 0.1658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.27081863
Ewald energy TEWEN = 353685.57619261
-Hartree energ DENC = -403596.58913940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.96796275
PAW double counting = 61411.15311101 -59789.55877001
entropy T*S EENTRO = -0.00156248
eigenvalues EBANDS = -2534.68074790
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.91150148 eV
energy without entropy = -415.90993900 energy(sigma->0) = -415.91098066
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11693
total energy-change (2. order) :-0.6220317E-01 (-0.4858286E-03)
number of electron 674.0000010 magnetization 0.4395011
augmentation part 200.2149497 magnetization 0.3697660
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.026055 electrons x Angstroem
Tr[quadrupol] -14404.046960
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000020 eV
added-field ion interaction 1.234038 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34928E-01 rms(broyden)= 0.34925E-01
rms(prec ) = 0.38020E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4622
23.9680 6.7953 3.0092 2.6318 2.6318 1.6684 1.6684 1.4591 1.4591 1.0217
1.0217 1.0435 1.0435 0.8015 0.8015 0.5366 0.5366 0.6474 0.6474 0.5752
0.5752 0.4857 0.4857 0.1182 0.3725 0.3463 0.3330 0.3066 0.3066 0.2909
0.2909 0.2610 0.2671 0.2436 0.2388 0.1968 0.1936 0.1706 0.1678 0.1668
0.1658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.88632892
Ewald energy TEWEN = 353685.57619261
-Hartree energ DENC = -403580.66146222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.90386736
PAW double counting = 61415.64718979 -59794.01549882
entropy T*S EENTRO = -0.00140956
eigenvalues EBANDS = -2554.25954604
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.97370465 eV
energy without entropy = -415.97229509 energy(sigma->0) = -415.97323480
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11050
total energy-change (2. order) :-0.5675959E-01 (-0.2331144E-03)
number of electron 674.0000010 magnetization 0.0739347
augmentation part 200.2092934 magnetization 0.0119015
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.028762 electrons x Angstroem
Tr[quadrupol] -14403.815450
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000024 eV
added-field ion interaction 1.019000 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28045E-01 rms(broyden)= 0.28045E-01
rms(prec ) = 0.31158E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4718
24.2362 7.4423 2.8445 2.8445 2.7258 1.6653 1.6653 1.4605 1.4605 1.1779
1.1779 1.0190 1.0190 0.7829 0.7829 0.5366 0.5366 0.6921 0.6559 0.6559
0.5590 0.5590 0.5584 0.1182 0.3879 0.3645 0.3066 0.3066 0.3306 0.3145
0.2903 0.2785 0.2606 0.2541 0.2437 0.2387 0.1968 0.1936 0.1706 0.1678
0.1668 0.1658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.67128679
Ewald energy TEWEN = 353685.57619261
-Hartree energ DENC = -403577.60877394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.85450357
PAW double counting = 61414.84681774 -59793.21640371
entropy T*S EENTRO = -0.00131446
eigenvalues EBANDS = -2557.10340615
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.03046424 eV
energy without entropy = -416.02914978 energy(sigma->0) = -416.03002608
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11464
total energy-change (2. order) :-0.3414097E-01 (-0.2787510E-03)
number of electron 674.0000010 magnetization -0.1124160
augmentation part 200.2018970 magnetization -0.1013530
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.000947 electrons x Angstroem
Tr[quadrupol] -14403.789680
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.067476 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19999E-01 rms(broyden)= 0.19998E-01
rms(prec ) = 0.21821E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4748
24.3994 8.0033 3.0293 3.0293 2.3368 1.6645 1.6645 1.5132 1.5132 1.2360
1.2360 1.0205 1.0205 0.7993 0.7993 0.5366 0.5366 0.7257 0.7257 0.5649
0.5649 0.5957 0.5957 0.5745 0.1182 0.3700 0.3700 0.3067 0.3067 0.3270
0.3131 0.2903 0.2755 0.2609 0.2387 0.2437 0.2481 0.1968 0.1936 0.1706
0.1678 0.1668 0.1658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.71978652
Ewald energy TEWEN = 353685.57619261
-Hartree energ DENC = -403579.19137535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82244549
PAW double counting = 61409.81805319 -59788.21263695
entropy T*S EENTRO = -0.00147928
eigenvalues EBANDS = -2554.54622475
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.06460521 eV
energy without entropy = -416.06312593 energy(sigma->0) = -416.06411211
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11095
total energy-change (2. order) :-0.3247775E-01 (-0.1414768E-03)
number of electron 674.0000010 magnetization -0.1973249
augmentation part 200.1980159 magnetization -0.1461164
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.003357 electrons x Angstroem
Tr[quadrupol] -14403.768124
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.168993 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18189E-01 rms(broyden)= 0.18188E-01
rms(prec ) = 0.20200E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4872
24.5393 8.5603 3.1208 3.1208 2.3014 1.6646 1.6646 1.6162 1.6162 1.3584
1.3584 1.0218 1.0218 0.9152 0.9152 0.7625 0.7625 0.5366 0.5366 0.6191
0.6191 0.5781 0.5781 0.4933 0.4287 0.1182 0.3698 0.3698 0.3066 0.3066
0.3316 0.3051 0.2916 0.2748 0.2609 0.2387 0.2439 0.2463 0.1968 0.1936
0.1706 0.1678 0.1668 0.1658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.48331809
Ewald energy TEWEN = 353685.57619261
-Hartree energ DENC = -403579.00674706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.79128988
PAW double counting = 61407.42021430 -59785.81611145
entropy T*S EENTRO = -0.00135580
eigenvalues EBANDS = -2554.49451685
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.09708296 eV
energy without entropy = -416.09572715 energy(sigma->0) = -416.09663102
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11676
total energy-change (2. order) :-0.5589325E-01 (-0.1732434E-03)
number of electron 674.0000010 magnetization -0.2619706
augmentation part 200.1940092 magnetization -0.1950188
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.014988 electrons x Angstroem
Tr[quadrupol] -14403.602513
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000007 eV
added-field ion interaction -1.157027 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14658E-01 rms(broyden)= 0.14657E-01
rms(prec ) = 0.15404E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5310
24.8840 8.5743 2.9448 2.2941 2.1130 2.1130 1.6493 1.6493 1.1936 1.1305
1.1305 1.0102 1.0102 0.7742 0.7742 0.6230 0.6230 0.5636 0.5636 0.5619
0.0848 0.3758 0.3578 0.3578 0.3343 0.3343 0.3158 0.1964 0.1933 0.1658
0.1679 0.1666 0.1701 0.2936 0.2849 0.2731 0.2597 0.2380 0.2434 0.2453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.49527780
Ewald energy TEWEN = 353685.57619261
-Hartree energ DENC = -403578.11973171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.74075185
PAW double counting = 61406.28680765 -59784.68145307
entropy T*S EENTRO = -0.00138461
eigenvalues EBANDS = -2554.40007004
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.15297621 eV
energy without entropy = -416.15159160 energy(sigma->0) = -416.15251467
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11785
total energy-change (2. order) :-0.4757311E-01 (-0.1200106E-03)
number of electron 674.0000010 magnetization -0.1559642
augmentation part 200.1864616 magnetization -0.0801941
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.040003 electrons x Angstroem
Tr[quadrupol] -14403.725149
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000047 eV
added-field ion interaction -2.372072 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15094E-01 rms(broyden)= 0.15092E-01
rms(prec ) = 0.16901E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5396
24.8106 9.5597 2.9782 2.2897 2.2562 2.2562 1.6440 1.6440 1.3045 1.0313
1.0313 1.1046 1.1046 0.7913 0.7913 0.6227 0.6227 0.6173 0.6173 0.5188
0.5188 0.0853 0.3753 0.3753 0.1701 0.1679 0.1658 0.1666 0.1934 0.1964
0.3207 0.3207 0.3233 0.3154 0.2927 0.2797 0.2729 0.2603 0.2377 0.2431
0.2449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.28019190
Ewald energy TEWEN = 353685.57619261
-Hartree energ DENC = -403583.13889583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.71366822
PAW double counting = 61400.61723127 -59778.98969595
entropy T*S EENTRO = -0.00132195
eigenvalues EBANDS = -2548.20855291
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.20054932 eV
energy without entropy = -416.19922737 energy(sigma->0) = -416.20010867
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11068
total energy-change (2. order) :-0.3798892E-01 (-0.4834519E-04)
number of electron 674.0000010 magnetization -0.0703391
augmentation part 200.1844152 magnetization -0.0203370
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.045445 electrons x Angstroem
Tr[quadrupol] -14403.683423
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000060 eV
added-field ion interaction -2.288001 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12054E-01 rms(broyden)= 0.12053E-01
rms(prec ) = 0.15875E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5363
24.7273 10.2702 2.9813 2.3226 2.3226 2.2726 1.6170 1.6170 1.0575 1.0575
1.1925 1.0515 1.0515 0.9454 0.9454 0.7406 0.6237 0.6237 0.6411 0.5546
0.5546 0.0852 0.3841 0.3681 0.3681 0.1702 0.1679 0.1658 0.1665 0.1933
0.1964 0.3238 0.3238 0.3182 0.3079 0.2789 0.2789 0.2719 0.2604 0.2376
0.2432 0.2447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.36424926
Ewald energy TEWEN = 353685.57619261
-Hartree energ DENC = -403582.86447414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68003840
PAW double counting = 61401.31237773 -59779.68009365
entropy T*S EENTRO = -0.00146012
eigenvalues EBANDS = -2548.57600164
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.23853824 eV
energy without entropy = -416.23707812 energy(sigma->0) = -416.23805153
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10418
total energy-change (2. order) :-0.1495214E-01 (-0.1722356E-04)
number of electron 674.0000010 magnetization -0.0397791
augmentation part 200.1837677 magnetization -0.0105357
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.048146 electrons x Angstroem
Tr[quadrupol] -14403.680983
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000068 eV
added-field ion interaction -2.280345 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77166E-02 rms(broyden)= 0.77164E-02
rms(prec ) = 0.10218E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5309
24.6802 10.6923 2.9527 2.3397 2.2776 2.2776 1.6080 1.6080 1.2163 1.2163
1.2374 1.2374 0.9979 0.9979 0.7912 0.7912 0.7248 0.6300 0.6300 0.5576
0.5576 0.0853 0.4664 0.3755 0.3755 0.1701 0.1679 0.1658 0.1666 0.1933
0.1964 0.3497 0.3218 0.3218 0.3200 0.3078 0.2822 0.2822 0.2713 0.2597
0.2379 0.2437 0.2447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.37189844
Ewald energy TEWEN = 353685.57619261
-Hartree energ DENC = -403583.13507445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.66751465
PAW double counting = 61401.36093254 -59779.72449208
entropy T*S EENTRO = -0.00150430
eigenvalues EBANDS = -2548.31959110
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.25349038 eV
energy without entropy = -416.25198608 energy(sigma->0) = -416.25298895
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9115
total energy-change (2. order) :-0.6343795E-02 (-0.8059689E-05)
number of electron 674.0000010 magnetization -0.0346311
augmentation part 200.1838597 magnetization -0.0158125
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.052119 electrons x Angstroem
Tr[quadrupol] -14403.710661
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000079 eV
added-field ion interaction -2.468506 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48587E-02 rms(broyden)= 0.48584E-02
rms(prec ) = 0.58962E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5408
24.6312 11.2010 2.9451 2.8600 2.0725 2.0725 1.6067 1.6067 1.6979 1.6979
1.1566 1.1566 0.9779 0.9779 0.8670 0.8198 0.8198 0.6247 0.6247 0.5647
0.5397 0.5397 0.0906 0.4332 0.3777 0.3777 0.1699 0.1679 0.1659 0.1667
0.1933 0.1964 0.3198 0.3198 0.3238 0.3196 0.3000 0.2888 0.2744 0.2597
0.2634 0.2379 0.2446 0.2437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.18372556
Ewald energy TEWEN = 353685.57619261
-Hartree energ DENC = -403584.04115575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.66315121
PAW double counting = 61400.64776239 -59779.00935312
entropy T*S EENTRO = -0.00152491
eigenvalues EBANDS = -2547.22926549
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.25983417 eV
energy without entropy = -416.25830927 energy(sigma->0) = -416.25932587
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9183
total energy-change (2. order) :-0.3884227E-02 (-0.7806809E-05)
number of electron 674.0000010 magnetization 0.0080643
augmentation part 200.1840954 magnetization 0.0205952
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.058377 electrons x Angstroem
Tr[quadrupol] -14403.738936
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000100 eV
added-field ion interaction -3.113294 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39420E-02 rms(broyden)= 0.39417E-02
rms(prec ) = 0.47608E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3735
18.6573 9.3812 3.0982 2.2788 1.5003 1.5003 1.3685 1.3685 1.3606 1.3606
1.2821 1.0171 1.0171 0.8734 0.8734 0.6823 0.6823 0.5298 0.5298 0.4997
0.0771 0.3868 0.3868 0.3532 0.1937 0.1707 0.1659 0.1681 0.1670 0.2240
0.3247 0.3171 0.2978 0.2978 0.2849 0.2746 0.2571 0.2397 0.2448 0.2456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.53891736
Ewald energy TEWEN = 353685.57619261
-Hartree energ DENC = -403585.35628817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.66157013
PAW double counting = 61399.62069261 -59777.98124390
entropy T*S EENTRO = -0.00155425
eigenvalues EBANDS = -2545.27263810
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.26371840 eV
energy without entropy = -416.26216415 energy(sigma->0) = -416.26320032
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7926
total energy-change (2. order) :-0.5237953E-03 (-0.3414903E-05)
number of electron 674.0000010 magnetization 0.0122664
augmentation part 200.1848441 magnetization 0.0140513
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.059785 electrons x Angstroem
Tr[quadrupol] -14403.725287
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000105 eV
added-field ion interaction -3.545104 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33331E-02 rms(broyden)= 0.33329E-02
rms(prec ) = 0.46555E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3690
18.5398 9.5024 3.3890 2.2411 1.5714 1.5714 1.6686 1.6686 1.2551 1.1163
1.1163 1.0262 1.0262 0.9336 0.9336 0.7044 0.6724 0.6724 0.5413 0.5413
0.0767 0.4403 0.3904 0.3550 0.1936 0.1707 0.1659 0.1681 0.1670 0.3234
0.3234 0.3072 0.3072 0.2240 0.2836 0.2836 0.2743 0.2397 0.2505 0.2453
0.2457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.10710213
Ewald energy TEWEN = 353685.57619261
-Hartree energ DENC = -403585.74416508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.66369133
PAW double counting = 61399.69729593 -59778.05777166
entropy T*S EENTRO = -0.00155932
eigenvalues EBANDS = -2544.45566145
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.26424220 eV
energy without entropy = -416.26268287 energy(sigma->0) = -416.26372242
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7165
total energy-change (2. order) :-0.6117350E-03 (-0.1942494E-05)
number of electron 674.0000010 magnetization 0.0151113
augmentation part 200.1845455 magnetization 0.0152175
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.062701 electrons x Angstroem
Tr[quadrupol] -14403.732591
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000115 eV
added-field ion interaction -4.092175 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33187E-02 rms(broyden)= 0.33185E-02
rms(prec ) = 0.46602E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3697
18.6006 9.6921 3.5247 2.2437 1.7653 1.7653 1.5699 1.5699 1.3561 1.1504
1.1504 1.0295 1.0295 1.0919 0.8417 0.8417 0.6824 0.6824 0.5363 0.5363
0.0792 0.4721 0.4066 0.3914 0.1710 0.1659 0.1680 0.1669 0.1935 0.3552
0.2231 0.3225 0.3225 0.3045 0.3045 0.2828 0.2828 0.2745 0.2396 0.2477
0.2455 0.2455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.56002120
Ewald energy TEWEN = 353685.57619261
-Hartree energ DENC = -403586.47457546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.66494070
PAW double counting = 61399.76411839 -59778.12580072
entropy T*S EENTRO = -0.00156480
eigenvalues EBANDS = -2543.17881916
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.26485393 eV
energy without entropy = -416.26328913 energy(sigma->0) = -416.26433233
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6942
total energy-change (2. order) :-0.4448595E-03 (-0.1392297E-05)
number of electron 674.0000010 magnetization -0.0000286
augmentation part 200.1842041 magnetization -0.0013639
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.065560 electrons x Angstroem
Tr[quadrupol] -14403.753195
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000126 eV
added-field ion interaction -4.474406 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29820E-02 rms(broyden)= 0.29818E-02
rms(prec ) = 0.43031E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3784
18.6681 9.8299 3.9297 2.2152 2.0001 1.6102 1.6102 1.6443 1.6443 1.1659
1.1659 1.0190 1.0190 1.1915 0.8552 0.8552 0.7011 0.6716 0.6716 0.5351
0.5351 0.0819 0.4183 0.3913 0.1711 0.1659 0.1680 0.1669 0.1935 0.3559
0.2218 0.3316 0.3316 0.3165 0.2981 0.2981 0.2906 0.2782 0.2744 0.2396
0.2466 0.2454 0.2460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.17777934
Ewald energy TEWEN = 353685.57619261
-Hartree energ DENC = -403587.25125948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.66637326
PAW double counting = 61399.92367028 -59778.28668710
entropy T*S EENTRO = -0.00157109
eigenvalues EBANDS = -2542.02042993
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.26529879 eV
energy without entropy = -416.26372770 energy(sigma->0) = -416.26477509
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7249
total energy-change (2. order) :-0.6246621E-03 (-0.1992638E-05)
number of electron 674.0000010 magnetization -0.0027917
augmentation part 200.1843053 magnetization -0.0018598
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.068398 electrons x Angstroem
Tr[quadrupol] -14403.826222
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000137 eV
added-field ion interaction -3.851766 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15536E-02 rms(broyden)= 0.15532E-02
rms(prec ) = 0.22421E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3954
18.8959 10.4893 4.2039 2.2426 1.9951 1.6022 1.6022 1.7908 1.7908 1.1523
1.1523 1.0320 1.0320 1.1191 0.8832 0.8832 0.8225 0.6840 0.6840 0.5699
0.5356 0.5356 0.0836 0.4180 0.3914 0.3590 0.1710 0.1660 0.1667 0.1680
0.1933 0.3263 0.3263 0.2188 0.3031 0.3031 0.2949 0.2870 0.2698 0.2744
0.2396 0.2471 0.2455 0.2455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.80040764
Ewald energy TEWEN = 353685.57619261
-Hartree energ DENC = -403588.00781726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.66703949
PAW double counting = 61399.74927576 -59778.11231081
entropy T*S EENTRO = -0.00157098
eigenvalues EBANDS = -2541.88777322
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.26592345 eV
energy without entropy = -416.26435247 energy(sigma->0) = -416.26539979
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6391
total energy-change (2. order) :-0.3984187E-03 (-0.9661039E-06)
number of electron 674.0000010 magnetization 0.0038382
augmentation part 200.1843816 magnetization 0.0050555
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.069538 electrons x Angstroem
Tr[quadrupol] -14403.862414
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000141 eV
added-field ion interaction -3.500999 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60090E-03 rms(broyden)= 0.59999E-03
rms(prec ) = 0.70782E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3571
15.0415 10.3613 3.9856 2.0437 2.0437 2.0264 1.7266 1.7266 1.5855 1.0238
1.0238 0.9650 0.9650 0.9699 0.7519 0.7519 0.6943 0.5439 0.5124 0.0702
0.4240 0.3978 0.3683 0.1703 0.1677 0.1661 0.1667 0.2079 0.3378 0.3280
0.3096 0.3096 0.2944 0.2944 0.2785 0.2395 0.2444 0.2444 0.2473 0.2743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.15117021
Ewald energy TEWEN = 353685.57619261
-Hartree energ DENC = -403588.38800691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.66720506
PAW double counting = 61399.60174947 -59777.96396852
entropy T*S EENTRO = -0.00157301
eigenvalues EBANDS = -2541.85972409
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.26632187 eV
energy without entropy = -416.26474886 energy(sigma->0) = -416.26579753
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5232
total energy-change (2. order) :-0.1678206E-03 (-0.3783036E-06)
number of electron 674.0000010 magnetization 0.0013803
augmentation part 200.1843043 magnetization 0.0010505
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.070454 electrons x Angstroem
Tr[quadrupol] -14403.875292
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000145 eV
added-field ion interaction -3.547145 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50087E-03 rms(broyden)= 0.49991E-03
rms(prec ) = 0.58085E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3431
15.0590 10.4711 3.9759 1.7420 1.7420 2.1221 2.1221 2.0140 1.5545 1.0146
1.0146 0.9713 0.9713 0.9634 0.7760 0.7671 0.7671 0.5778 0.5315 0.0659
0.4500 0.4116 0.3957 0.3653 0.1704 0.1663 0.1663 0.1677 0.2079 0.3239
0.3084 0.3084 0.2959 0.2959 0.2854 0.2784 0.2741 0.2385 0.2419 0.2445
0.2466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.10502046
Ewald energy TEWEN = 353685.57619261
-Hartree energ DENC = -403588.71684365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.66764265
PAW double counting = 61399.59876503 -59777.96089751
entropy T*S EENTRO = -0.00157589
eigenvalues EBANDS = -2541.48542671
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.26648969 eV
energy without entropy = -416.26491380 energy(sigma->0) = -416.26596440
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3738
total energy-change (2. order) :-0.6804516E-04 (-0.1143543E-06)
number of electron 674.0000010 magnetization 0.0010309
augmentation part 200.1843169 magnetization 0.0013126
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.070993 electrons x Angstroem
Tr[quadrupol] -14403.881905
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000147 eV
added-field ion interaction -3.574281 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26815E-03 rms(broyden)= 0.26641E-03
rms(prec ) = 0.33730E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3417
15.1075 10.6278 4.0641 2.2139 2.2139 2.0019 1.6982 1.6982 1.3532 1.3532
1.0170 1.0170 1.0494 0.9555 0.9555 0.7351 0.7351 0.6727 0.5736 0.0672
0.4856 0.4339 0.3947 0.3789 0.3663 0.1705 0.1659 0.1677 0.1669 0.2064
0.3118 0.3118 0.3176 0.2949 0.2938 0.2564 0.2358 0.2399 0.2444 0.2467
0.2790 0.2743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.07788274
Ewald energy TEWEN = 353685.57619261
-Hartree energ DENC = -403588.86437280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.66770976
PAW double counting = 61399.57681439 -59777.93906857
entropy T*S EENTRO = -0.00157285
eigenvalues EBANDS = -2541.31077634
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.26655774 eV
energy without entropy = -416.26498489 energy(sigma->0) = -416.26603345
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3946
total energy-change (2. order) :-0.7905233E-04 (-0.1041551E-06)
number of electron 674.0000010 magnetization 0.0008893
augmentation part 200.1843326 magnetization 0.0010148
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.071836 electrons x Angstroem
Tr[quadrupol] -14403.882197
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000151 eV
added-field ion interaction -3.831031 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29880E-03 rms(broyden)= 0.29725E-03
rms(prec ) = 0.40249E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3410
15.1075 10.7581 4.1371 2.3133 2.3133 2.0805 1.6870 1.6870 1.4649 1.4649
1.0221 1.0221 1.0341 0.9427 0.9427 0.7797 0.7797 0.7343 0.6048 0.0618
0.5384 0.4867 0.4341 0.3904 0.3685 0.1702 0.1659 0.1668 0.1678 0.2019
0.3471 0.3344 0.3041 0.3041 0.2939 0.2939 0.2739 0.2788 0.2310 0.2383
0.2435 0.2470 0.2462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.82112898
Ewald energy TEWEN = 353685.57619261
-Hartree energ DENC = -403589.11287872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.66795419
PAW double counting = 61399.51458038 -59777.87684911
entropy T*S EENTRO = -0.00157336
eigenvalues EBANDS = -2540.80582508
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.26663679 eV
energy without entropy = -416.26506343 energy(sigma->0) = -416.26611234
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3427
total energy-change (2. order) :-0.8894272E-04 (-0.6765139E-07)
number of electron 674.0000010 magnetization 0.0007024
augmentation part 200.1843433 magnetization 0.0008008
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.072428 electrons x Angstroem
Tr[quadrupol] -14403.866263
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000153 eV
added-field ion interaction -4.294829 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36749E-03 rms(broyden)= 0.36623E-03
rms(prec ) = 0.52243E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3424
15.2853 10.7852 4.1958 2.4623 2.4623 2.1018 1.6964 1.6964 1.4961 1.4961
1.0255 1.0255 1.2001 1.0034 0.9035 0.9035 0.7410 0.7410 0.6452 0.5849
0.0610 0.4867 0.4420 0.4012 0.3820 0.1702 0.1659 0.1668 0.1678 0.2012
0.3593 0.3270 0.3270 0.3035 0.3035 0.2968 0.2968 0.2303 0.2782 0.2738
0.2382 0.2431 0.2472 0.2462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.35732863
Ewald energy TEWEN = 353685.57619261
-Hartree energ DENC = -403589.24579207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.66800546
PAW double counting = 61399.47296758 -59777.83505180
entropy T*S EENTRO = -0.00157259
eigenvalues EBANDS = -2540.20943688
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.26672573 eV
energy without entropy = -416.26515314 energy(sigma->0) = -416.26620153
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4172
total energy-change (2. order) :-0.8307945E-04 (-0.9969582E-07)
number of electron 674.0000010 magnetization -0.0008676
augmentation part 200.1843543 magnetization -0.0007997
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.071726 electrons x Angstroem
Tr[quadrupol] -14404.002052
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000151 eV
added-field ion interaction -1.685151 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72713E-03 rms(broyden)= 0.72644E-03
rms(prec ) = 0.10661E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2081
11.1251 7.4299 4.2199 2.5364 2.5364 1.9871 1.4039 1.4039 1.0435 1.0435
1.0995 1.0995 0.8158 0.8158 0.9418 0.9418 0.8175 0.0285 0.6304 0.6228
0.5597 0.4010 0.4010 0.1655 0.1665 0.1680 0.1984 0.3674 0.2291 0.3257
0.3114 0.3114 0.2412 0.2517 0.2463 0.3006 0.3006 0.2878 0.2728 0.2728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.96700983
Ewald energy TEWEN = 353685.57619261
-Hartree energ DENC = -403589.36130922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.66806567
PAW double counting = 61399.45188569 -59777.81375352
entropy T*S EENTRO = -0.00156997
eigenvalues EBANDS = -2542.70396322
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.26680881 eV
energy without entropy = -416.26523884 energy(sigma->0) = -416.26628549
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2714
total energy-change (2. order) :-0.3752288E-04 (-0.1922028E-07)
number of electron 674.0000010 magnetization -0.0019959
augmentation part 200.1843491 magnetization -0.0016019
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.071854 electrons x Angstroem
Tr[quadrupol] -14404.059288
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000151 eV
added-field ion interaction -0.616225 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43583E-03 rms(broyden)= 0.43477E-03
rms(prec ) = 0.64552E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2060
11.1872 7.3954 4.2009 2.7184 2.7184 2.0622 1.3328 1.3328 1.0410 1.0410
1.2349 1.2349 0.8019 0.8019 0.9332 0.9332 0.8572 0.6802 0.6208 0.5846
0.0285 0.4971 0.4211 0.3933 0.3681 0.1680 0.1654 0.1664 0.1981 0.2311
0.3248 0.3141 0.3084 0.2422 0.2463 0.2556 0.2730 0.2730 0.2887 0.2887
0.2792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.03593447
Ewald energy TEWEN = 353685.57619261
-Hartree energ DENC = -403589.40899997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.66806102
PAW double counting = 61399.43877702 -59777.80057255
entropy T*S EENTRO = -0.00157102
eigenvalues EBANDS = -2543.72530123
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.26684633 eV
energy without entropy = -416.26527531 energy(sigma->0) = -416.26632266
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2536
total energy-change (2. order) :-0.2294067E-04 (-0.1191796E-07)
number of electron 674.0000010 magnetization -0.0012461
augmentation part 200.1843366 magnetization -0.0006026
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 -0.072267 electrons x Angstroem
Tr[quadrupol] -14404.082977
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000153 eV
added-field ion interaction -0.188531 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17356E-03 rms(broyden)= 0.17083E-03
rms(prec ) = 0.20889E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2159
11.2001 7.3881 4.3881 3.4078 2.5851 2.0622 1.4765 1.4765 1.3482 0.9924
0.9924 0.8001 0.8001 1.0522 1.0522 0.9514 0.9514 0.0153 0.7162 0.6839
0.6322 0.5665 0.4419 0.3923 0.1943 0.1654 0.1664 0.1680 0.3693 0.3566
0.2275 0.3242 0.3078 0.2421 0.2461 0.2554 0.2756 0.2756 0.2668 0.2883
0.2918 0.2717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.46362722
Ewald energy TEWEN = 353685.57619261
-Hartree energ DENC = -403589.43404153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.66805993
PAW double counting = 61399.42463910 -59777.78637267
entropy T*S EENTRO = -0.00157193
eigenvalues EBANDS = -2544.12803532
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.26686928 eV
energy without entropy = -416.26529735 energy(sigma->0) = -416.26634530
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3126
total energy-change (2. order) :-0.2100412E-04 (-0.4129998E-07)
number of electron 674.0000010 magnetization -0.0004294
augmentation part 200.1843167 magnetization -0.0000221
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.072812 electrons x Angstroem
Tr[quadrupol] -14404.097820
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000155 eV
added-field ion interaction 0.027291 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41184E-03 rms(broyden)= 0.41071E-03
rms(prec ) = 0.60570E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2146
11.1994 7.3874 4.6920 3.5343 2.5886 2.0665 1.5490 1.5490 1.3812 1.0452
1.0452 1.0640 1.0640 0.8284 0.8284 0.9405 0.9405 0.7079 0.7079 0.0135
0.6345 0.5798 0.4619 0.3994 0.3855 0.3708 0.1901 0.1679 0.1654 0.1664
0.3331 0.2215 0.3119 0.3074 0.2927 0.2888 0.2759 0.2759 0.2746 0.2592
0.2437 0.2437 0.2460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.67944735
Ewald energy TEWEN = 353685.57619261
-Hartree energ DENC = -403589.49607033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.66813303
PAW double counting = 61399.42351248 -59777.78527524
entropy T*S EENTRO = -0.00157293
eigenvalues EBANDS = -2544.28189057
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.26689028 eV
energy without entropy = -416.26531735 energy(sigma->0) = -416.26636597
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2542
total energy-change (2. order) :-0.5418115E-05 (-0.1375950E-07)
number of electron 674.0000010 magnetization -0.0004294
augmentation part 200.1843167 magnetization -0.0000221
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.073074 electrons x Angstroem
Tr[quadrupol] -14404.100007
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000156 eV
added-field ion interaction 0.027390 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.67954451
Ewald energy TEWEN = 353685.57619261
-Hartree energ DENC = -403589.53223593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.66819848
PAW double counting = 61399.42725441 -59777.78905674
entropy T*S EENTRO = -0.00157302
eigenvalues EBANDS = -2544.24585334
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.26689570 eV
energy without entropy = -416.26532268 energy(sigma->0) = -416.26637136
--------------------------------------------------------------------------------------------------------
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 -73.8765 2 -73.8689 3 -73.8696 4 -73.8795 5 -73.8772
6 -73.8799 7 -73.8734 8 -73.8815 9 -73.8867 10 -73.8672
11 -73.8784 12 -73.8659 13 -73.8827 14 -73.8757 15 -73.8808
16 -73.8708 17 -74.3901 18 -74.4028 19 -74.3877 20 -74.3908
21 -74.3890 22 -74.4027 23 -74.3867 24 -74.4075 25 -74.3926
26 -74.3909 27 -74.3935 28 -74.3903 29 -74.4017 30 -74.3980
31 -74.3983 32 -74.4011 33 -74.4174 34 -74.3910 35 -74.4158
36 -74.3966 37 -74.3893 38 -74.3807 39 -74.3925 40 -74.3933
41 -74.3919 42 -74.3913 43 -74.3934 44 -74.3908 45 -74.3772
46 -74.3920 47 -74.4174 48 -74.3839 49 -73.8935 50 -73.8631
51 -73.9063 52 -73.8749 53 -73.9382 54 -73.8476 55 -73.8865
56 -73.8782 57 -73.8776 58 -73.8747 59 -73.8757 60 -73.8718
61 -73.8876 62 -73.9120 63 -73.8610 64 -73.8840 65 -38.9604
66 -40.1194 67 -39.7764 68 -40.1855 69 -77.0118 70 -76.4138
71 -76.1239 72 -76.2011 73 -94.9695
E-fermi : -0.2252 XC(G=0): -5.1397 alpha+bet : -5.3838
Fermi energy: -0.2251537988
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.3898 1.00000
2 -21.0355 1.00000
3 -20.9297 1.00000
4 -20.1332 1.00000
5 -11.2621 1.00000
6 -10.0150 1.00000
7 -9.8212 1.00000
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9 -8.4624 1.00000
10 -7.9915 1.00000
11 -7.9876 1.00000
12 -7.9862 1.00000
13 -7.9855 1.00000
14 -7.9829 1.00000
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21 -6.9183 1.00000
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25 -6.9091 1.00000
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231 -2.3974 1.00000
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234 -2.3345 1.00000
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237 -2.2502 1.00000
238 -2.2453 1.00000
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240 -2.2395 1.00000
241 -2.2390 1.00000
242 -2.2336 1.00000
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244 -2.1554 1.00000
245 -2.1525 1.00000
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254 -1.8480 1.00000
255 -1.8144 1.00000
256 -1.7953 1.00000
257 -1.7791 1.00000
258 -1.7766 1.00000
259 -1.7709 1.00000
260 -1.7677 1.00000
261 -1.7668 1.00000
262 -1.7626 1.00000
263 -1.7413 1.00000
264 -1.7392 1.00000
265 -1.7356 1.00000
266 -1.7325 1.00000
267 -1.7310 1.00000
268 -1.7258 1.00000
269 -1.5697 1.00000
270 -1.5646 1.00000
271 -1.5593 1.00000
272 -1.5545 1.00000
273 -1.5509 1.00000
274 -1.5497 1.00000
275 -1.5136 1.00000
276 -1.4950 1.00000
277 -1.4921 1.00000
278 -1.4870 1.00000
279 -1.4781 1.00000
280 -1.4524 1.00000
281 -1.4488 1.00000
282 -1.4387 1.00000
283 -1.4368 1.00000
284 -1.4324 1.00000
285 -1.4187 1.00000
286 -1.4088 1.00000
287 -1.4041 1.00000
288 -1.3132 1.00000
289 -1.2890 1.00000
290 -1.2851 1.00000
291 -1.2811 1.00000
292 -1.2768 1.00000
293 -1.2692 1.00000
294 -1.2660 1.00000
295 -1.1706 1.00000
296 -1.1683 1.00000
297 -1.1644 1.00000
298 -0.9921 1.00000
299 -0.9817 1.00000
300 -0.9617 1.00000
301 -0.7666 1.00000
302 -0.7620 1.00000
303 -0.7583 1.00000
304 -0.7580 1.00000
305 -0.7542 1.00000
306 -0.7534 1.00000
307 -0.6946 1.00000
308 -0.6902 1.00000
309 -0.6145 1.00000
310 -0.5703 1.00000
311 -0.5615 1.00000
312 -0.5580 1.00000
313 -0.5551 1.00000
314 -0.5406 1.00000
315 -0.5075 1.00000
316 -0.4456 1.00000
317 -0.4332 1.00000
318 -0.4149 1.00000
319 -0.3576 1.00058
320 -0.3557 1.00069
321 -0.3541 1.00080
322 -0.2515 0.88494
323 -0.2381 0.71089
324 -0.1950 0.07845
325 -0.1934 0.06490
326 -0.1901 0.04010
327 -0.1885 0.02938
328 -0.1841 0.00468
329 -0.1808 -0.00900
330 -0.1788 -0.01579
331 -0.1778 -0.01871
332 -0.1767 -0.02173
333 -0.1693 -0.03341
334 -0.1687 -0.03386
335 -0.1612 -0.03503
336 -0.1258 -0.00833
337 -0.1248 -0.00779
338 -0.1216 -0.00630
339 0.0161 -0.00000
340 0.0378 -0.00000
341 0.0434 -0.00000
342 0.0526 -0.00000
343 0.0537 -0.00000
344 0.0561 -0.00000
345 0.0572 -0.00000
346 0.0666 -0.00000
347 0.0730 -0.00000
348 0.0754 -0.00000
349 0.0787 -0.00000
350 0.0816 -0.00000
351 0.0842 -0.00000
352 0.0864 -0.00000
353 0.1582 -0.00000
354 0.3606 -0.00000
355 0.3623 -0.00000
356 0.3638 -0.00000
357 0.3879 -0.00000
358 0.3881 -0.00000
359 0.3899 -0.00000
360 0.4494 -0.00000
361 0.7199 -0.00000
362 0.7302 -0.00000
363 0.7517 -0.00000
364 1.5168 0.00000
365 1.8415 0.00000
366 1.8434 0.00000
367 1.8436 0.00000
368 1.8448 0.00000
369 1.8461 0.00000
370 1.8487 0.00000
371 2.1075 0.00000
372 2.1415 0.00000
373 2.1567 0.00000
374 2.1595 0.00000
375 2.1677 0.00000
376 2.1765 0.00000
377 2.1994 0.00000
378 2.2127 0.00000
379 2.2937 0.00000
380 2.3699 0.00000
381 2.3807 0.00000
382 2.3834 0.00000
383 2.3837 0.00000
384 2.4042 0.00000
385 2.4341 0.00000
386 2.5087 0.00000
387 2.5168 0.00000
388 2.5242 0.00000
389 2.8525 0.00000
390 2.8583 0.00000
391 2.8690 0.00000
392 3.4505 0.00000
393 3.4860 0.00000
394 3.4929 0.00000
395 3.5085 0.00000
396 3.5282 0.00000
397 3.5605 0.00000
398 4.3564 0.00000
399 4.3980 0.00000
400 4.4576 0.00000
401 4.4726 0.00000
402 4.5128 0.00000
403 4.5672 0.00000
404 4.7767 0.00000
405 5.1462 0.00000
406 5.1862 0.00000
407 5.2273 0.00000
408 5.3321 0.00000
409 5.3495 0.00000
410 5.3697 0.00000
411 5.3938 0.00000
412 5.4056 0.00000
413 5.4756 0.00000
414 5.5029 0.00000
415 5.7408 0.00000
416 5.8060 0.00000
417 5.8158 0.00000
418 5.8712 0.00000
419 5.9213 0.00000
420 5.9378 0.00000
421 5.9519 0.00000
422 6.1306 0.00000
423 6.2997 0.00000
424 6.3154 0.00000
425 6.3797 0.00000
426 6.3904 0.00000
427 6.4035 0.00000
428 6.4533 0.00000
429 6.5441 0.00000
430 6.5764 0.00000
431 6.6798 0.00000
432 6.7693 0.00000
433 6.7977 0.00000
434 6.8311 0.00000
435 6.8732 0.00000
436 6.9067 0.00000
437 6.9853 0.00000
438 7.0972 0.00000
439 7.1436 0.00000
440 7.1626 0.00000
441 7.1781 0.00000
442 7.1998 0.00000
443 7.2765 0.00000
444 7.2949 0.00000
445 7.3201 0.00000
446 7.3800 0.00000
447 7.4096 0.00000
448 7.4624 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
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2 -21.0354 1.00000
3 -20.9296 1.00000
4 -20.1331 1.00000
5 -11.2620 1.00000
6 -10.0123 1.00000
7 -9.5803 1.00000
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10 -8.2921 1.00000
11 -8.2903 1.00000
12 -8.2226 1.00000
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15 -7.4000 1.00000
16 -7.2733 1.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
soft charge-density along one line, spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.72114
E6 (eV) : -19.9451
E8 (eV) : -17.7760
% E8 : 47.12
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65231 1353.65231 1353.65231
Ewald 389163.22720388594.39774************ -383.02559 -185.03212 -25.16327
Hartree399424.05428398959.16985************ -269.44750 -168.41895 18.84638
E(xc) -2990.91592 -2991.09643 -3009.58233 -0.46672 -0.28341 -0.16446
Local ************************806698.37391 634.89388 350.64157 -0.95980
n-local 308.19508 305.66073 241.53670 1.07121 3.48992 0.16080
augment 3336.03943 3336.95358 3450.52524 0.29375 -1.02965 -0.21914
Kinetic 9862.74099 9861.37184 10159.97233 16.61238 -0.25174 7.79816
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.69032 -39.61146 -26.69530 0.01560 -0.00919 -0.00388
-------------------------------------------------------------------------------------
Total -67.83747 -66.68621 2.06151 -0.05300 -0.89356 0.29478
in kB -35.14368 -34.54726 1.06798 -0.02746 -0.46291 0.15271
external pressure = -22.87 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
11.086898940 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000
5.543449110 9.601536340 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412120 0.000000000 0.000000000 0.034420550
length of vectors
11.086898940 11.086898941 29.052412120 0.104149999 0.104149999 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.384E+01 -.551E+01 -.781E+03 0.384E+01 0.550E+01 0.781E+03 0.202E-02 0.760E-02 0.403E+00 -.323E-04 0.169E-05 -.317E-01
0.332E+01 0.648E+01 -.782E+03 -.333E+01 -.651E+01 0.781E+03 0.102E-02 0.288E-01 0.384E+00 -.377E-05 -.304E-03 -.317E-01
0.662E+01 -.589E+01 -.775E+03 -.661E+01 0.595E+01 0.775E+03 -.157E-01 -.606E-01 0.393E+00 -.682E-03 0.164E-03 -.317E-01
-.162E+02 -.823E+01 -.745E+03 0.162E+02 0.822E+01 0.745E+03 -.378E-02 0.173E-01 0.414E+00 0.556E-03 -.681E-04 -.314E-01
-.924E+01 0.147E+02 -.740E+03 0.933E+01 -.147E+02 0.740E+03 -.861E-01 0.653E-02 0.420E+00 0.624E-03 -.196E-03 -.314E-01
-.195E+01 -.996E+01 -.720E+03 0.194E+01 0.998E+01 0.720E+03 0.687E-02 -.210E-01 0.278E+00 0.598E-03 -.760E-04 -.314E-01
-.104E+02 0.605E+01 -.771E+03 0.104E+02 -.612E+01 0.771E+03 -.543E-03 0.714E-01 0.411E+00 0.176E-03 0.113E-03 -.315E-01
-.620E+01 -.159E+02 -.756E+03 0.620E+01 0.160E+02 0.756E+03 0.327E-02 -.800E-01 0.467E+00 0.695E-03 0.187E-03 -.315E-01
-.173E+01 -.128E+01 -.787E+03 0.171E+01 0.127E+01 0.786E+03 0.205E-01 0.516E-03 0.377E+00 0.149E-03 0.677E-03 -.314E-01
0.377E+01 -.195E+02 -.775E+03 -.377E+01 0.194E+02 0.775E+03 0.310E-03 0.964E-01 0.215E+00 0.218E-04 0.416E-03 -.313E-01
-.413E+01 0.691E+01 -.784E+03 0.414E+01 -.691E+01 0.783E+03 -.159E-01 -.460E-02 0.376E+00 -.493E-04 0.543E-03 -.313E-01
0.156E+02 0.576E+02 -.242E+04 -.156E+02 -.581E+02 0.241E+04 0.300E-01 0.563E+00 0.162E+01 0.674E-03 -.130E-03 -.101E-01
0.283E+02 0.606E+02 -.260E+04 -.283E+02 -.608E+02 0.260E+04 -.271E-01 0.156E+00 0.985E+00 -.172E-05 -.341E-03 -.976E-02
0.701E+02 0.543E+02 -.251E+04 -.706E+02 -.551E+02 0.250E+04 0.442E+00 0.811E+00 0.215E+01 -.425E-03 -.364E-03 -.102E-01
-.124E+02 0.688E+02 -.258E+04 0.125E+02 -.689E+02 0.258E+04 -.274E-01 0.439E-01 0.933E+00 0.328E-03 0.182E-03 -.971E-02
0.226E+02 -.838E+02 -.246E+04 -.222E+02 0.846E+02 0.246E+04 -.348E+00 -.807E+00 0.227E+01 0.295E-03 0.606E-04 -.969E-02
0.105E+02 -.235E+02 -.262E+04 -.106E+02 0.236E+02 0.262E+04 0.609E-01 -.785E-01 0.892E+00 -.152E-03 0.547E-03 -.952E-02
0.512E+02 -.267E+02 -.257E+04 -.515E+02 0.269E+02 0.257E+04 0.382E+00 -.226E+00 0.118E+01 -.693E-03 -.115E-04 -.102E-01
0.865E+01 0.872E+01 -.264E+04 -.868E+01 -.868E+01 0.264E+04 0.207E-01 -.445E-01 0.978E+00 -.260E-03 -.771E-04 -.984E-02
0.126E+02 0.177E+02 -.264E+04 -.126E+02 -.178E+02 0.264E+04 0.394E-01 0.108E+00 0.978E+00 -.337E-03 -.620E-04 -.979E-02
-.286E+01 0.125E+02 -.262E+04 0.277E+01 -.125E+02 0.262E+04 0.959E-01 0.111E-01 0.989E+00 -.617E-03 -.204E-03 -.100E-01
-.289E+02 0.200E+02 -.263E+04 0.289E+02 -.200E+02 0.263E+04 0.252E-01 0.216E-01 0.965E+00 0.819E-05 0.506E-03 -.971E-02
-.824E+02 0.244E+02 -.252E+04 0.826E+02 -.245E+02 0.252E+04 -.144E+00 0.104E+00 0.710E+00 0.362E-03 -.180E-04 -.995E-02
-.122E+02 -.231E+02 -.263E+04 0.122E+02 0.232E+02 0.263E+04 -.307E-01 -.448E-01 0.947E+00 0.241E-04 -.226E-03 -.989E-02
-.425E+02 -.875E+02 -.247E+04 0.429E+02 0.876E+02 0.247E+04 -.412E+00 -.698E-01 0.806E-01 0.627E-03 -.562E-04 -.103E-01
-.659E+01 -.517E+02 -.262E+04 0.665E+01 0.518E+02 0.262E+04 -.615E-01 -.121E+00 0.933E+00 0.389E-03 0.390E-03 -.956E-02
-.374E+02 -.300E+02 -.261E+04 0.374E+02 0.300E+02 0.261E+04 -.272E-01 -.253E-01 0.913E+00 -.252E-03 -.191E-03 -.992E-02
-.298E+02 0.475E+02 -.248E+03 0.304E+02 -.490E+02 0.247E+03 -.896E+00 0.215E+01 0.950E+00 0.302E-04 -.161E-04 0.836E-03
-.547E+02 -.551E+02 -.261E+03 0.589E+02 0.593E+02 0.256E+03 -.389E+01 -.371E+01 0.460E+01 0.390E-04 -.242E-04 0.739E-03
-.318E+02 0.308E+02 -.320E+03 0.385E+02 -.344E+02 0.323E+03 -.668E+01 0.361E+01 -.311E+01 0.919E-04 -.565E-04 0.921E-03
0.232E+02 -.903E+02 -.335E+03 -.239E+02 0.980E+02 0.338E+03 0.602E+00 -.768E+01 -.312E+01 -.315E-04 0.120E-03 0.962E-03
-.232E+02 -.120E+03 -.168E+04 -.309E+01 0.117E+03 0.169E+04 0.261E+02 0.141E+01 -.759E+01 0.189E-03 -.286E-04 0.504E-02
0.161E+03 -.833E+01 -.182E+04 -.191E+03 -.126E+02 0.179E+04 0.298E+02 0.211E+02 0.256E+02 -.186E-03 -.126E-03 0.541E-02
-.201E+03 0.284E+03 -.164E+04 0.222E+03 -.322E+03 0.164E+04 -.212E+02 0.377E+02 0.579E+01 0.198E-03 -.217E-03 0.544E-02
0.261E+03 0.222E+02 -.165E+04 -.308E+03 -.263E+02 0.166E+04 0.478E+02 0.414E+01 -.846E+01 -.135E-03 -.541E-04 0.583E-02
-.168E+03 -.161E+03 -.173E+04 0.171E+03 0.169E+03 0.174E+04 -.401E+01 -.801E+01 -.996E+01 0.196E-03 0.187E-04 0.567E-02
-----------------------------------------------------------------------------------------------
-.675E+02 -.509E+02 -.416E+01 -.853E-13 0.284E-13 -.227E-12 0.675E+02 0.509E+02 0.543E+01 0.349E-03 -.405E-03 -.129E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00211 6.36544 0.01809 0.002085 -0.000561 -0.008828
9.61884 8.76636 0.01599 0.001845 -0.001763 -0.004507
8.23243 6.36656 0.01685 0.001601 -0.000998 -0.008575
6.84463 8.76663 0.02525 0.000965 -0.001555 -0.006288
12.38747 3.96438 0.01950 0.002301 -0.000416 -0.008011
11.00382 1.56232 0.03026 0.001089 -0.000372 -0.004279
9.61791 3.96417 0.02016 0.001380 -0.000333 -0.009088
2.68875 1.56535 0.01946 0.001128 0.000936 -0.007743
15.16065 8.76612 0.03098 0.002044 -0.001098 -0.004523
13.77259 6.36714 0.01598 0.002875 -0.000552 -0.004672
12.38770 8.76580 0.02330 0.002175 -0.001038 -0.004927
5.45946 6.36631 0.01467 0.001859 0.000615 -0.007612
8.23120 1.56259 0.02561 0.001822 -0.000867 -0.006508
6.84684 3.96367 0.01813 0.001680 -0.000295 -0.012759
5.45998 1.56284 0.02339 0.001183 -0.000451 -0.009292
4.07343 3.96407 0.01335 0.000375 -0.001055 -0.011921
12.38803 7.16076 2.31584 0.002016 -0.000884 -0.007220
11.00333 4.75741 2.31455 0.001924 -0.001074 -0.014116
9.61833 7.16396 2.31147 0.000263 -0.003736 -0.004571
13.77443 4.76006 2.30618 -0.000620 -0.000563 -0.008889
11.00340 9.56114 2.32203 0.002115 0.000706 -0.007912
4.07609 2.36115 2.31540 -0.001471 0.000742 -0.011581
8.23376 9.56574 2.31258 -0.001853 -0.000987 -0.011807
12.39226 2.35784 2.32046 -0.007352 0.003823 -0.005108
8.23096 4.76028 2.30963 -0.001881 -0.000414 -0.009732
6.84349 7.16069 2.31284 0.000538 -0.000547 -0.003826
5.45802 4.75932 2.30402 -0.002942 -0.000546 -0.017205
15.16061 7.15887 2.31636 0.000449 -0.000021 -0.003856
9.61867 2.35619 2.32051 -0.000739 0.002492 -0.008410
13.77377 9.56038 2.32552 0.001764 -0.000445 -0.006357
6.84541 2.35875 2.31823 0.002303 0.000780 -0.011996
16.54707 9.55454 2.33373 -0.001383 -0.000345 -0.006415
5.45932 3.15119 4.56601 -0.002584 -0.003297 -0.017412
4.06860 5.55281 4.55349 -0.001185 -0.000654 -0.003111
2.68234 3.15202 4.57015 -0.007786 -0.001989 -0.015106
12.38364 5.55088 4.56556 -0.001570 0.001811 -0.008608
6.84644 0.75610 4.58386 -0.001271 0.000017 -0.009776
11.00229 7.95652 4.57739 -0.001672 -0.001711 -0.009738
4.07232 0.75767 4.57858 -0.002792 -0.003864 -0.011571
13.77341 7.96130 4.57572 -0.000984 -0.000365 -0.005847
9.62040 5.55280 4.56232 -0.010992 0.004351 0.002525
8.23890 3.15130 4.56742 -0.000356 0.000842 -0.016725
6.84340 5.55521 4.55465 0.002329 0.007579 -0.003147
11.00357 3.14753 4.57687 -0.003256 0.002585 -0.007235
8.23090 7.96969 4.55970 0.000397 -0.012940 0.010576
1.29920 0.75412 4.58320 -0.000663 -0.002687 -0.010544
5.45882 7.94884 4.59087 0.000039 -0.000350 -0.005627
9.61796 0.75222 4.58831 0.001048 -0.001391 -0.007952
6.84489 3.93520 6.83189 -0.024961 -0.000424 -0.061815
5.45603 1.54310 6.88049 -0.001618 -0.004273 -0.011321
4.05290 3.93515 6.83492 -0.006583 -0.009077 -0.021287
8.23063 1.54796 6.88578 0.000011 -0.004403 -0.027404
5.45218 6.34500 6.85293 0.003477 0.003317 -0.012898
15.15282 8.75360 6.88925 -0.001238 -0.002847 -0.006107
13.75184 6.35768 6.84019 0.000056 -0.003584 -0.003520
12.38334 8.75518 6.88281 -0.001155 -0.002343 -0.007745
2.67934 1.54391 6.88007 -0.001745 -0.001195 -0.013083
12.37772 3.94905 6.87319 0.001089 -0.000073 -0.007546
10.99791 1.54901 6.88694 -0.004249 0.000189 -0.009612
9.62070 3.94734 6.87186 0.036485 -0.006874 -0.103872
9.61550 8.75599 6.87560 -0.009685 -0.012851 -0.010504
8.24386 6.36693 6.82639 -0.001248 0.039116 -0.047026
6.84579 8.75498 6.88085 0.003872 -0.013611 -0.008181
11.00011 6.35282 6.87348 -0.011906 -0.004233 -0.003434
8.21418 3.85105 9.63674 -0.238332 0.609709 -0.524385
8.28954 5.45300 8.80931 0.295939 0.467440 -0.017244
5.54193 4.89386 9.60696 0.057202 0.032392 0.086124
4.68914 6.19613 9.60155 -0.085240 0.053794 0.141575
7.73737 4.92727 9.45503 -0.180119 -0.670551 -0.457798
4.73603 5.29972 9.22393 0.006525 0.104226 0.016375
8.50121 3.28493 10.76876 -0.028651 -0.280935 0.764400
6.38817 4.39344 11.56909 0.884978 0.023623 0.145711
7.83886 4.52900 11.36530 -0.681143 -0.293644 0.578430
-----------------------------------------------------------------------------------
total drift: -0.000391 0.000024 -0.012591
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -453.9880347338 eV
energy without entropy= -453.9864617131 energy(sigma->0) = -453.98751039
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.791
2 0.375 0.214 7.202 7.791
3 0.374 0.214 7.203 7.791
4 0.375 0.214 7.202 7.791
5 0.375 0.214 7.202 7.791
6 0.376 0.214 7.202 7.792
7 0.375 0.214 7.203 7.792
8 0.375 0.214 7.202 7.791
9 0.376 0.215 7.201 7.791
10 0.375 0.213 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.375 0.213 7.203 7.791
13 0.375 0.214 7.202 7.791
14 0.375 0.214 7.202 7.791
15 0.375 0.215 7.201 7.791
16 0.375 0.214 7.202 7.791
17 0.365 0.273 7.197 7.835
18 0.366 0.274 7.196 7.836
19 0.365 0.273 7.198 7.836
20 0.365 0.274 7.198 7.837
21 0.365 0.273 7.198 7.836
22 0.366 0.274 7.197 7.837
23 0.365 0.273 7.198 7.837
24 0.366 0.274 7.196 7.835
25 0.366 0.274 7.198 7.837
26 0.365 0.273 7.198 7.836
27 0.366 0.274 7.198 7.838
28 0.365 0.273 7.198 7.836
29 0.365 0.273 7.196 7.835
30 0.366 0.273 7.197 7.835
31 0.366 0.274 7.197 7.836
32 0.365 0.273 7.196 7.835
33 0.366 0.276 7.195 7.837
34 0.366 0.274 7.199 7.840
35 0.366 0.275 7.195 7.836
36 0.366 0.274 7.198 7.837
37 0.365 0.273 7.198 7.835
38 0.365 0.272 7.199 7.835
39 0.365 0.273 7.198 7.836
40 0.365 0.273 7.198 7.836
41 0.366 0.273 7.198 7.838
42 0.366 0.274 7.198 7.838
43 0.366 0.274 7.199 7.839
44 0.366 0.274 7.198 7.838
45 0.366 0.273 7.202 7.840
46 0.365 0.273 7.198 7.837
47 0.366 0.274 7.192 7.832
48 0.365 0.273 7.198 7.836
49 0.372 0.215 7.217 7.804
50 0.375 0.214 7.205 7.793
51 0.368 0.213 7.211 7.792
52 0.375 0.214 7.203 7.792
53 0.362 0.215 7.207 7.784
54 0.374 0.213 7.206 7.793
55 0.376 0.215 7.209 7.800
56 0.375 0.215 7.202 7.792
57 0.375 0.214 7.203 7.792
58 0.375 0.214 7.204 7.793
59 0.375 0.214 7.202 7.791
60 0.376 0.216 7.210 7.803
61 0.376 0.216 7.201 7.793
62 0.383 0.226 7.218 7.827
63 0.374 0.213 7.205 7.793
64 0.375 0.216 7.203 7.794
65 1.003 0.787 0.355 2.145
66 1.143 0.670 0.335 2.149
67 1.159 0.640 0.350 2.149
68 1.179 0.629 0.353 2.160
69 0.151 0.633 0.000 0.785
70 0.147 0.639 0.000 0.787
71 0.153 0.628 0.000 0.781
72 0.154 0.623 0.000 0.777
73 0.528 0.675 0.096 1.299
--------------------------------------------------
tot 29.31 21.54 462.35 513.19
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): 5775.789
User time (sec): 4856.184
System time (sec): 919.605
Elapsed time (sec): 5783.687
Maximum memory used (kb): 222788.
Average memory used (kb): N/A
Minor page faults: 137673
Major page faults: 0
Voluntary context switches: 3803