./iterations/neb1_max2_image04_iter14_OUTCAR.out output for 564: 4940072_SO2_t_3991047
Status:
running
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.27 17:56:25
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 2.81
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 2.81
3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.77 14 2.77 19 2.80 26 2.80
25 2.80
4 0.161 0.913 0.001- 6 2.77 12 2.77 9 2.77 8 2.77 3 2.77 2 2.77 23 2.79 26 2.79
32 2.80
5 0.911 0.413 0.001- 7 2.77 6 2.77 1 2.77 8 2.77 16 2.77 10 2.77 20 2.79 18 2.80
24 2.81
6 0.911 0.163 0.001- 4 2.77 9 2.77 5 2.77 8 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 3 2.77 6 2.77 13 2.77 25 2.79 18 2.80
29 2.81
8 0.161 0.163 0.001- 16 2.77 15 2.77 2 2.77 4 2.77 6 2.77 5 2.77 23 2.80 24 2.80
22 2.80
9 0.911 0.913 0.001- 13 2.77 6 2.77 12 2.77 10 2.77 4 2.77 11 2.77 28 2.79 30 2.80
32 2.80
10 0.911 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 20 2.80 17 2.80
28 2.80
11 0.661 0.913 0.001- 2 2.77 15 2.77 10 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80
30 2.80
12 0.161 0.663 0.001- 9 2.77 4 2.77 3 2.77 16 2.77 10 2.77 14 2.78 26 2.80 27 2.80
28 2.80
13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 31 2.80 29 2.80
30 2.80
14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 16 2.77 3 2.77 12 2.78 27 2.79 25 2.79
31 2.81
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 0.001- 8 2.77 15 2.77 5 2.77 14 2.77 12 2.77 10 2.78 27 2.79 20 2.79
22 2.81
17 0.744 0.746 0.080- 36 2.77 19 2.77 40 2.77 21 2.77 30 2.77 38 2.77 20 2.77 28 2.77
18 2.77 1 2.80 10 2.80 11 2.80
18 0.745 0.495 0.080- 41 2.76 36 2.76 20 2.77 25 2.77 29 2.77 17 2.77 24 2.77 19 2.78
44 2.78 7 2.80 5 2.80 1 2.81
19 0.494 0.746 0.080- 45 2.76 21 2.77 17 2.77 41 2.77 38 2.77 23 2.77 26 2.78 25 2.78
18 2.78 1 2.80 3 2.80 2 2.80
20 0.994 0.496 0.079- 34 2.75 18 2.77 36 2.77 28 2.77 24 2.77 17 2.77 27 2.77 22 2.77
35 2.78 5 2.79 16 2.79 10 2.80
21 0.495 0.996 0.080- 19 2.77 23 2.77 39 2.77 30 2.77 17 2.77 38 2.77 31 2.77 37 2.77
22 2.77 11 2.80 15 2.80 2 2.81
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 39 2.77
20 2.77 15 2.79 8 2.80 16 2.81
23 0.245 0.996 0.080- 45 2.76 24 2.77 21 2.77 22 2.77 39 2.77 19 2.77 32 2.78 26 2.78
46 2.78 4 2.79 8 2.80 2 2.80
24 0.995 0.245 0.080- 35 2.76 23 2.77 44 2.77 22 2.77 20 2.77 29 2.77 18 2.77 46 2.78
32 2.78 6 2.79 8 2.80 5 2.81
25 0.495 0.496 0.080- 43 2.76 41 2.76 18 2.77 31 2.77 42 2.77 27 2.77 26 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 2.78 23 2.78
47 2.78 4 2.79 3 2.80 12 2.80
27 0.245 0.496 0.079- 34 2.76 43 2.76 22 2.77 31 2.77 28 2.77 20 2.77 26 2.77 25 2.77
33 2.78 14 2.79 16 2.79 12 2.80
28 0.995 0.746 0.080- 34 2.75 32 2.77 40 2.77 26 2.77 20 2.77 27 2.77 17 2.77 30 2.77
47 2.78 9 2.79 12 2.80 10 2.80
29 0.745 0.245 0.080- 42 2.75 44 2.76 30 2.77 32 2.77 18 2.77 24 2.77 31 2.77 25 2.78
48 2.78 6 2.79 13 2.80 7 2.81
30 0.744 0.996 0.080- 40 2.76 37 2.77 21 2.77 29 2.77 31 2.77 17 2.77 48 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 30 2.77 21 2.77 27 2.77 25 2.77 29 2.77
37 2.77 13 2.80 15 2.80 14 2.81
32 0.995 0.995 0.080- 46 2.76 26 2.76 48 2.76 28 2.77 47 2.77 29 2.77 30 2.77 23 2.78
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 36 2.77 35 2.77 47 2.77 33 2.78 43 2.78
40 2.78 51 2.80 53 2.80 55 2.80
35 0.078 0.328 0.157- 24 2.76 51 2.76 44 2.76 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 2.82
36 0.828 0.578 0.157- 18 2.76 41 2.76 17 2.77 20 2.77 35 2.77 34 2.77 44 2.77 55 2.77
38 2.77 40 2.78 64 2.81 58 2.81
37 0.578 0.079 0.158- 40 2.77 30 2.77 33 2.77 21 2.77 42 2.77 38 2.77 48 2.77 39 2.77
31 2.77 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 45 2.77 41 2.77 40 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 35 2.77 21 2.77 23 2.77 46 2.77 22 2.77 37 2.77
38 2.77 50 2.80 61 2.80 57 2.80
40 0.828 0.829 0.158- 30 2.76 48 2.77 37 2.77 17 2.77 28 2.77 38 2.77 47 2.77 55 2.77
34 2.78 36 2.78 54 2.81 56 2.81
41 0.579 0.578 0.157- 18 2.76 36 2.76 25 2.76 19 2.77 42 2.77 38 2.77 62 2.77 43 2.78
44 2.78 45 2.79 64 2.81 60 2.81
42 0.579 0.328 0.157- 29 2.75 31 2.76 44 2.76 48 2.77 41 2.77 37 2.77 25 2.77 49 2.78
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 41 2.78 34 2.78 42 2.78
45 2.78 62 2.79 53 2.80 49 2.80
44 0.829 0.328 0.158- 46 2.76 42 2.76 35 2.76 29 2.76 24 2.77 48 2.77 36 2.77 41 2.78
18 2.78 58 2.80 60 2.80 59 2.81
45 0.327 0.830 0.157- 23 2.76 46 2.76 39 2.76 19 2.76 26 2.76 38 2.77 47 2.77 62 2.78
43 2.78 41 2.79 61 2.81 63 2.82
46 0.078 0.079 0.158- 45 2.76 44 2.76 32 2.76 35 2.77 48 2.77 39 2.77 24 2.78 47 2.78
23 2.78 57 2.79 63 2.80 59 2.81
47 0.078 0.828 0.158- 43 2.77 32 2.77 53 2.77 45 2.77 40 2.77 34 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 47 2.77 37 2.77
29 2.78 52 2.80 59 2.80 54 2.80
49 0.413 0.410 0.236- 66 2.75 52 2.76 50 2.77 33 2.77 60 2.78 42 2.78 53 2.78 51 2.80
43 2.80 62 2.81
50 0.412 0.161 0.237- 61 2.76 56 2.76 49 2.77 57 2.78 52 2.78 51 2.78 39 2.80 37 2.80
33 2.82
51 0.160 0.410 0.235- 58 2.76 57 2.76 35 2.76 50 2.78 33 2.78 55 2.79 53 2.79 34 2.80
49 2.80
52 0.662 0.161 0.237- 49 2.76 54 2.76 56 2.77 59 2.77 60 2.78 50 2.78 48 2.80 37 2.80
42 2.82
53 0.161 0.661 0.236- 47 2.77 54 2.78 63 2.78 49 2.78 55 2.79 51 2.79 62 2.79 43 2.80
34 2.80
54 0.911 0.912 0.237- 52 2.76 56 2.77 59 2.77 55 2.77 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 36 2.77 58 2.77 40 2.77 54 2.77 51 2.79 53 2.79
34 2.80
56 0.661 0.912 0.237- 55 2.76 50 2.76 61 2.77 52 2.77 54 2.77 64 2.77 37 2.80 38 2.80
40 2.81
57 0.161 0.161 0.237- 63 2.76 51 2.76 61 2.77 59 2.77 50 2.78 58 2.78 46 2.79 39 2.80
35 2.82
58 0.911 0.411 0.237- 60 2.75 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.80 35 2.81
36 2.81
59 0.911 0.161 0.237- 60 2.77 57 2.77 63 2.77 52 2.77 58 2.77 54 2.77 48 2.80 46 2.81
44 2.81
60 0.663 0.411 0.237- 58 2.75 59 2.77 64 2.77 52 2.78 49 2.78 62 2.79 44 2.80 42 2.80
41 2.81
61 0.411 0.912 0.237- 62 2.75 50 2.76 57 2.77 56 2.77 63 2.77 64 2.77 38 2.80 39 2.80
45 2.81
62 0.412 0.663 0.235- 66 2.18 61 2.75 64 2.76 63 2.77 41 2.77 45 2.78 60 2.79 53 2.79
43 2.79 49 2.81
63 0.161 0.912 0.237- 57 2.76 59 2.77 62 2.77 61 2.77 54 2.78 53 2.78 47 2.80 46 2.80
45 2.82
64 0.661 0.662 0.237- 55 2.75 62 2.76 56 2.77 58 2.77 60 2.77 61 2.77 38 2.80 36 2.81
41 2.81
65 0.566 0.376 0.330- 71 1.17 66 1.95
66 0.457 0.560 0.302- 69 0.96 65 1.95 62 2.18 49 2.75
67 0.246 0.506 0.330- 70 0.97 68 1.55
68 0.104 0.644 0.329- 70 0.97 67 1.55
69 0.428 0.536 0.330- 66 0.96
70 0.152 0.550 0.317- 68 0.97 67 0.97
71 0.605 0.349 0.367- 65 1.17
72 0.332 0.476 0.393-
73 0.468 0.464 0.393-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6660
direct lattice vectors reciprocal lattice vectors
11.086898910 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000
5.543449090 9.601536320 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412180 0.000000000 0.000000000 0.034420550
length of vectors
11.086898910 11.086898913 29.052412180 0.104149999 0.104149999 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660758440 0.663045850 0.000701160
0.410992570 0.913065770 0.000543770
0.410949680 0.663135000 0.000734040
0.160774650 0.913099100 0.000952940
0.910724660 0.412924200 0.000736970
0.911104870 0.162723500 0.001060680
0.661014330 0.412926710 0.000822620
0.160989590 0.162990840 0.000709410
0.910813480 0.913039150 0.001101450
0.910528930 0.663201430 0.000590920
0.660735810 0.912990460 0.000783130
0.160783370 0.663109420 0.000606440
0.661004250 0.162722620 0.000929880
0.411136330 0.412810230 0.000733160
0.411028600 0.162805620 0.000888020
0.160929230 0.412845840 0.000588470
0.744351180 0.745848250 0.079782110
0.744694940 0.495499280 0.079811230
0.494441760 0.746164370 0.079682440
0.994375180 0.495759980 0.079414150
0.494569960 0.995741370 0.079973320
0.244759220 0.245892670 0.079834650
0.244616500 0.996252310 0.079682250
0.995016660 0.245447670 0.079914440
0.494637560 0.495743530 0.079621150
0.244296860 0.745833270 0.079674760
0.244546180 0.495574780 0.079416810
0.994541380 0.745617370 0.079775080
0.744964480 0.245263280 0.079926180
0.744377360 0.995715850 0.080097570
0.494605530 0.245655320 0.079934180
0.994898570 0.995106180 0.080391220
0.328449330 0.328274820 0.157445970
0.077813250 0.578228610 0.156741690
0.077807790 0.328220040 0.157381020
0.827901610 0.578057350 0.157276970
0.578113130 0.078690830 0.157898600
0.577969970 0.828652010 0.157706530
0.327835360 0.078977740 0.157726580
0.827712870 0.829212790 0.157557210
0.578666480 0.578324280 0.157207780
0.579290440 0.328081050 0.157339770
0.328099180 0.578615390 0.156849190
0.828864610 0.327511790 0.157650960
0.327248020 0.830173750 0.157086220
0.077940390 0.078543860 0.157903810
0.078378270 0.827977980 0.158098440
0.828448520 0.078242310 0.158047490
0.412709820 0.409921780 0.235527240
0.411659430 0.160579560 0.237008440
0.160158320 0.410095650 0.235426900
0.661877290 0.160990890 0.237136650
0.161449980 0.660999560 0.235877770
0.910938230 0.911626310 0.237269260
0.909418160 0.662169030 0.235483160
0.661136820 0.911707630 0.237060240
0.161189170 0.160825640 0.237006090
0.910821930 0.411244930 0.236752000
0.911450040 0.161155990 0.237305530
0.662530240 0.411077190 0.236682880
0.411328860 0.912035530 0.236872600
0.411978150 0.663300650 0.235100330
0.161487650 0.912016680 0.237058130
0.661423950 0.661793510 0.236809810
0.565531240 0.375721680 0.329547130
0.456591720 0.559964230 0.302043340
0.245941200 0.506407610 0.329734840
0.103839040 0.643984810 0.329122360
0.428336790 0.536086150 0.330061840
0.151723930 0.549810650 0.317471420
0.604531720 0.348517970 0.367435820
0.331961960 0.476175510 0.393251070
0.467647170 0.463774470 0.393403750
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065516 -0.017358332 0.000000000 0.333333333 -0.000000000 0.000000000
0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716666 0.034716666 0.034420550
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 -0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970587
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086898910 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000
5.543449090 9.601536320 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412180 0.000000000 0.000000000 0.034420550
length of vectors
11.086898910 11.086898913 29.052412180 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)
0.66075844 0.66304585 0.00070116
0.41099257 0.91306577 0.00054377
0.41094968 0.66313500 0.00073404
0.16077465 0.91309910 0.00095294
0.91072466 0.41292420 0.00073697
0.91110487 0.16272350 0.00106068
0.66101433 0.41292671 0.00082262
0.16098959 0.16299084 0.00070941
0.91081348 0.91303915 0.00110145
0.91052893 0.66320143 0.00059092
0.66073581 0.91299046 0.00078313
0.16078337 0.66310942 0.00060644
0.66100425 0.16272262 0.00092988
0.41113633 0.41281023 0.00073316
0.41102860 0.16280562 0.00088802
0.16092923 0.41284584 0.00058847
0.74435118 0.74584825 0.07978211
0.74469494 0.49549928 0.07981123
0.49444176 0.74616437 0.07968244
0.99437518 0.49575998 0.07941415
0.49456996 0.99574137 0.07997332
0.24475922 0.24589267 0.07983465
0.24461650 0.99625231 0.07968225
0.99501666 0.24544767 0.07991444
0.49463756 0.49574353 0.07962115
0.24429686 0.74583327 0.07967476
0.24454618 0.49557478 0.07941681
0.99454138 0.74561737 0.07977508
0.74496448 0.24526328 0.07992618
0.74437736 0.99571585 0.08009757
0.49460553 0.24565532 0.07993418
0.99489857 0.99510618 0.08039122
0.32844933 0.32827482 0.15744597
0.07781325 0.57822861 0.15674169
0.07780779 0.32822004 0.15738102
0.82790161 0.57805735 0.15727697
0.57811313 0.07869083 0.15789860
0.57796997 0.82865201 0.15770653
0.32783536 0.07897774 0.15772658
0.82771287 0.82921279 0.15755721
0.57866648 0.57832428 0.15720778
0.57929044 0.32808105 0.15733977
0.32809918 0.57861539 0.15684919
0.82886461 0.32751179 0.15765096
0.32724802 0.83017375 0.15708622
0.07794039 0.07854386 0.15790381
0.07837827 0.82797798 0.15809844
0.82844852 0.07824231 0.15804749
0.41270982 0.40992178 0.23552724
0.41165943 0.16057956 0.23700844
0.16015832 0.41009565 0.23542690
0.66187729 0.16099089 0.23713665
0.16144998 0.66099956 0.23587777
0.91093823 0.91162631 0.23726926
0.90941816 0.66216903 0.23548316
0.66113682 0.91170763 0.23706024
0.16118917 0.16082564 0.23700609
0.91082193 0.41124493 0.23675200
0.91145004 0.16115599 0.23730553
0.66253024 0.41107719 0.23668288
0.41132886 0.91203553 0.23687260
0.41197815 0.66330065 0.23510033
0.16148765 0.91201668 0.23705813
0.66142395 0.66179351 0.23680981
0.56553124 0.37572168 0.32954713
0.45659172 0.55996423 0.30204334
0.24594120 0.50640761 0.32973484
0.10383904 0.64398481 0.32912236
0.42833679 0.53608615 0.33006184
0.15172393 0.54981065 0.31747142
0.60453172 0.34851797 0.36743582
0.33196196 0.47617551 0.39325107
0.46764717 0.46377447 0.39340375
position of ions in cartesian coordinates (Angst):
11.00132294 6.36625881 0.02037039
9.61816669 8.76683415 0.01579783
8.23221267 6.36711479 0.02132563
6.84421067 8.76715417 0.02768521
12.38613652 3.96470670 0.02141076
11.00337703 1.56239560 0.03081531
9.61763725 3.96473080 0.02389910
2.68840673 1.56496247 0.02061007
15.15948302 8.76657856 0.03199978
13.77136557 6.36775262 0.01716765
12.38662727 8.76611106 0.02275182
5.45850228 6.36686918 0.01761854
8.23053186 1.56238715 0.02701526
6.84661942 3.96361242 0.02130007
5.45953720 1.56318407 0.02579912
4.07279600 3.96395433 0.01709647
12.38711809 7.16128906 2.31786274
11.00313255 4.75755433 2.31870875
9.61815001 7.16432430 2.31496709
13.77275731 4.76005745 2.30717262
11.00308874 9.56064693 2.32341786
4.07671423 2.36094740 2.31938916
8.23471237 9.56555274 2.31496157
12.39227579 2.35667472 2.32170725
8.23212565 4.75989951 2.31318647
6.84298335 7.16114523 2.31474397
5.45845234 4.75827925 2.30724990
15.15967167 7.15907226 2.31765851
9.61895039 2.35490429 2.32204833
13.77253666 9.56040190 2.32702762
6.84541927 2.35866848 2.32228074
16.54666032 9.55454813 2.33555886
5.46125927 3.15194261 4.57418522
4.06808850 5.55188300 4.55372418
2.68211818 3.15141664 4.57229826
12.38329295 5.55023864 4.56927536
6.84570044 0.75555286 4.58733521
11.00148486 7.95633237 4.58175511
4.07248658 0.75830764 4.58233761
13.77346780 7.96171672 4.57741701
9.62152797 5.55280158 4.56726522
8.24123515 3.15008212 4.57109985
6.84512740 5.55559668 4.55684732
11.00508308 3.14461635 4.58014067
8.23019164 7.97094341 4.56373361
1.29952111 0.75414172 4.58748657
5.45882574 7.94986065 4.59314104
9.61865726 0.75124638 4.59166082
6.84805257 3.93587886 6.84263446
5.45419110 1.54181048 6.88566689
4.04900346 3.93754828 6.83971934
8.23061141 1.54575988 6.88939170
5.45419702 6.34661128 6.85281820
15.15303411 8.75301313 6.89324434
13.75332751 6.35783999 6.84135383
12.38396192 8.75379392 6.88717180
2.67861678 1.54417322 6.88559862
12.37790600 3.94858313 6.87821669
10.99851448 1.54734509 6.89429807
9.62419127 3.94697257 6.87620859
9.61618402 8.75694227 6.88172041
8.24453349 6.36870528 6.83023169
6.84611529 8.75676128 6.88711050
11.00175910 6.35423442 6.87989621
8.35278169 3.60750536 9.57413905
8.16631944 5.37651689 8.77508761
5.53397003 4.86229106 9.57959248
4.72114995 6.18324354 9.56179846
7.72069297 5.14725064 9.58909262
4.72999522 5.27902693 9.22331055
8.63437369 3.34630795 10.67489689
6.32008339 4.57201645 11.42489218
7.75566706 4.45294742 11.42932790
--------------------------------------------------------------------------------------------------------
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) : 0.4225210E+04 (-0.2538337E+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 236,
dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem
Tr[quadrupol] -14369.744850
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007303 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65961781
Ewald energy TEWEN = 353633.57609086
-Hartree energ DENC = -404125.72755344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.57332084
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00350974
eigenvalues EBANDS = 2476.32910114
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4225.20962450 eV
energy without entropy = 4225.21313423 energy(sigma->0) = 4225.21079441
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10984
total energy-change (2. order) :-0.4327004E+04 (-0.3925757E+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 236,
dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem
Tr[quadrupol] -14369.744850
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007303 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65961781
Ewald energy TEWEN = 353633.57609086
-Hartree energ DENC = -404125.72755344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.57332084
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00070423
eigenvalues EBANDS = -1850.67868103
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.79394371 eV
energy without entropy = -101.79464794 energy(sigma->0) = -101.79417846
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10240
total energy-change (2. order) :-0.3238500E+03 (-0.3027206E+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 236,
dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem
Tr[quadrupol] -14369.744850
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007303 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65961781
Ewald energy TEWEN = 353633.57609086
-Hartree energ DENC = -404125.72755344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.57332084
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00903869
eigenvalues EBANDS = -2174.53703440
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.64396262 eV
energy without entropy = -425.65300131 energy(sigma->0) = -425.64697551
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10856
total energy-change (2. order) :-0.8657884E+01 (-0.8547887E+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 236,
dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem
Tr[quadrupol] -14369.744850
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007303 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65961781
Ewald energy TEWEN = 353633.57609086
-Hartree energ DENC = -404125.72755344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.57332084
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01046491
eigenvalues EBANDS = -2183.19634451
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.30184651 eV
energy without entropy = -434.31231142 energy(sigma->0) = -434.30533482
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10952
total energy-change (2. order) :-0.2892505E+00 (-0.2884970E+00)
number of electron 674.0000010 magnetization 69.8653696
augmentation part 188.2832993 magnetization 53.6700419
DIPCOR: dipole corrections for dipol
direction 3 min pos 236,
dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem
Tr[quadrupol] -14369.744850
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007303 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98408E+01 rms(broyden)= 0.98403E+01
rms(prec ) = 0.99187E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65961781
Ewald energy TEWEN = 353633.57609086
-Hartree energ DENC = -404125.72755344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.57332084
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01048832
eigenvalues EBANDS = -2183.48561840
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.59109699 eV
energy without entropy = -434.60158531 energy(sigma->0) = -434.59459309
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9693
total energy-change (2. order) : 0.4640589E+02 (-0.1088065E+02)
number of electron 674.0000010 magnetization 67.6119601
augmentation part 199.9303895 magnetization 50.2795755
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.867272 electrons x Angstroem
Tr[quadrupol] -14356.895137
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.022004 eV
added-field ion interaction 7.354628 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76462E+01 rms(broyden)= 0.76453E+01
rms(prec ) = 0.83253E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7899
0.7899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.98493850
Ewald energy TEWEN = 353633.57609086
-Hartree energ DENC = -403290.00725265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.36786299
PAW double counting = 51953.79599046 -50245.67179420
entropy T*S EENTRO = -0.00203005
eigenvalues EBANDS = -2895.17964651
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.18520731 eV
energy without entropy = -388.18317726 energy(sigma->0) = -388.18453063
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11331
total energy-change (2. order) :-0.4137118E+03 (-0.4143409E+02)
number of electron 674.0000009 magnetization 66.2894604
augmentation part 181.5954434 magnetization 47.0175591
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -6.669146 electrons x Angstroem
Tr[quadrupol] -14375.434814
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.301183 eV
added-field ion interaction -116.250058 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15125E+02 rms(broyden)= 0.15124E+02
rms(prec ) = 0.20464E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5287
0.9280 0.1294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1236.10107335
Ewald energy TEWEN = 353633.57609086
-Hartree energ DENC = -404084.65205572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.12513641
PAW double counting = 55167.28897726 -53485.37764069
entropy T*S EENTRO = 0.00747076
eigenvalues EBANDS = -2352.91664828
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -801.89696272 eV
energy without entropy = -801.90443348 energy(sigma->0) = -801.89945298
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9991
total energy-change (2. order) : 0.3176675E+03 (-0.1003593E+02)
number of electron 674.0000010 magnetization 62.9459951
augmentation part 194.9707098 magnetization 52.5950006
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 1.135637 electrons x Angstroem
Tr[quadrupol] -14373.948679
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.037729 eV
added-field ion interaction 29.960209 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86112E+01 rms(broyden)= 0.86108E+01
rms(prec ) = 0.96947E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5961
1.3100 0.3328 0.1453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1383.57479416
Ewald energy TEWEN = 353633.57609086
-Hartree energ DENC = -403921.82196816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.08702952
PAW double counting = 56879.39256412 -55219.21577701
entropy T*S EENTRO = 0.01239120
eigenvalues EBANDS = -2322.78523026
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -484.22947225 eV
energy without entropy = -484.24186345 energy(sigma->0) = -484.23360265
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10271
total energy-change (2. order) : 0.6066080E+02 (-0.7463890E+01)
number of electron 674.0000010 magnetization 59.8649128
augmentation part 200.1518985 magnetization 51.1506555
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.742000 electrons x Angstroem
Tr[quadrupol] -14350.436787
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016107 eV
added-field ion interaction -24.003028 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61587E+01 rms(broyden)= 0.61585E+01
rms(prec ) = 0.84221E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7085
1.7460 0.6450 0.3276 0.1156
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.63318016
Ewald energy TEWEN = 353633.57609086
-Hartree energ DENC = -403189.33903478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.53798113
PAW double counting = 60029.48318074 -58404.37655794
entropy T*S EENTRO = -0.00342709
eigenvalues EBANDS = -2912.03071919
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -423.56867280 eV
energy without entropy = -423.56524570 energy(sigma->0) = -423.56753043
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10257
total energy-change (2. order) : 0.5759655E+02 (-0.3025229E+01)
number of electron 674.0000010 magnetization 57.6766232
augmentation part 200.0598870 magnetization 42.8095161
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -1.176880 electrons x Angstroem
Tr[quadrupol] -14378.063205
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.040519 eV
added-field ion interaction -24.025588 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23140E+01 rms(broyden)= 0.23138E+01
rms(prec ) = 0.25643E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7242
1.9586 0.6160 0.6160 0.3137 0.1166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.58620729
Ewald energy TEWEN = 353633.57609086
-Hartree energ DENC = -403833.92360863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.36595136
PAW double counting = 60957.63377946 -59331.44628410
entropy T*S EENTRO = -0.03159128
eigenvalues EBANDS = -2216.68330278
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -365.97212452 eV
energy without entropy = -365.94053324 energy(sigma->0) = -365.96159409
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10206
total energy-change (2. order) :-0.2552237E+01 (-0.1464803E+01)
number of electron 674.0000010 magnetization 56.4587739
augmentation part 201.4487777 magnetization 41.4220754
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.080055 electrons x Angstroem
Tr[quadrupol] -14372.226637
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000187 eV
added-field ion interaction -2.350865 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22444E+01 rms(broyden)= 0.22439E+01
rms(prec ) = 0.23869E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6880
2.0826 0.5721 0.5721 0.1167 0.3051 0.4795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.30126195
Ewald energy TEWEN = 353633.57609086
-Hartree energ DENC = -403677.29213623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.44138248
PAW double counting = 61620.32094611 -60001.00332257
entropy T*S EENTRO = 0.00023286
eigenvalues EBANDS = -2387.81945049
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -368.52436172 eV
energy without entropy = -368.52459458 energy(sigma->0) = -368.52443934
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10249
total energy-change (2. order) :-0.2579261E+00 (-0.4055958E+00)
number of electron 674.0000010 magnetization 54.7542429
augmentation part 201.3123149 magnetization 37.7884129
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.392906 electrons x Angstroem
Tr[quadrupol] -14372.566364
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004516 eV
added-field ion interaction 15.054702 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16216E+01 rms(broyden)= 0.16215E+01
rms(prec ) = 0.19442E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6829
2.1365 0.6720 0.6720 0.5856 0.1167 0.3215 0.2756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.70250057
Ewald energy TEWEN = 353633.57609086
-Hartree energ DENC = -403687.52239439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.98435014
PAW double counting = 61846.70019623 -60228.48969457
entropy T*S EENTRO = 0.00304038
eigenvalues EBANDS = -2393.68701032
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -368.78228779 eV
energy without entropy = -368.78532817 energy(sigma->0) = -368.78330125
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10188
total energy-change (2. order) :-0.4425088E+01 (-0.2579740E+00)
number of electron 674.0000010 magnetization 53.4429625
augmentation part 200.9789053 magnetization 37.6428709
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.420562 electrons x Angstroem
Tr[quadrupol] -14368.919607
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005174 eV
added-field ion interaction 12.349999 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13711E+01 rms(broyden)= 0.13710E+01
rms(prec ) = 0.14638E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6840
2.0119 0.8294 0.8294 0.5592 0.5592 0.1167 0.2833 0.2833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.99713911
Ewald energy TEWEN = 353633.57609086
-Hartree energ DENC = -403650.01539197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.64478590
PAW double counting = 61982.17623151 -60364.18909487
entropy T*S EENTRO = -0.00277027
eigenvalues EBANDS = -2429.34499925
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.20737565 eV
energy without entropy = -373.20460539 energy(sigma->0) = -373.20645223
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10227
total energy-change (2. order) :-0.4049530E+01 (-0.1995253E+00)
number of electron 674.0000010 magnetization 52.1947496
augmentation part 200.7420931 magnetization 35.9821937
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.283706 electrons x Angstroem
Tr[quadrupol] -14368.022733
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002355 eV
added-field ion interaction 5.791766 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12660E+01 rms(broyden)= 0.12659E+01
rms(prec ) = 0.13910E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6582
1.8797 0.9729 0.9729 0.5883 0.5883 0.1167 0.2928 0.2562 0.2562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.44172551
Ewald energy TEWEN = 353633.57609086
-Hartree energ DENC = -403643.74336863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.08149583
PAW double counting = 61806.64539571 -60185.90283539
entropy T*S EENTRO = -0.00095328
eigenvalues EBANDS = -2433.30508957
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.25690564 eV
energy without entropy = -377.25595236 energy(sigma->0) = -377.25658788
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10270
total energy-change (2. order) :-0.3049240E+01 (-0.1203949E+00)
number of electron 674.0000010 magnetization 49.5079857
augmentation part 200.5295801 magnetization 33.7579226
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.199723 electrons x Angstroem
Tr[quadrupol] -14368.983825
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001167 eV
added-field ion interaction 8.844453 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10193E+01 rms(broyden)= 0.10192E+01
rms(prec ) = 0.10963E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6880
1.5134 1.5134 1.2085 0.5719 0.5719 0.5396 0.1167 0.3165 0.3165 0.2113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.49560040
Ewald energy TEWEN = 353633.57609086
-Hartree energ DENC = -403665.84277192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.02343703
PAW double counting = 61641.69425641 -60018.61332794
entropy T*S EENTRO = 0.00007734
eigenvalues EBANDS = -2417.59014089
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.30614540 eV
energy without entropy = -380.30622274 energy(sigma->0) = -380.30617118
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11049
total energy-change (2. order) :-0.5687148E+01 (-0.1787892E+00)
number of electron 674.0000010 magnetization 47.6197995
augmentation part 200.3613765 magnetization 32.4118421
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.418514 electrons x Angstroem
Tr[quadrupol] -14368.784098
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005124 eV
added-field ion interaction 11.041185 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85710E+00 rms(broyden)= 0.85706E+00
rms(prec ) = 0.89398E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6993
1.7706 1.7706 0.9267 0.5948 0.5948 0.7169 0.1167 0.3827 0.3032 0.3032
0.2121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.68837587
Ewald energy TEWEN = 353633.57609086
-Hartree energ DENC = -403675.15748634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.08531907
PAW double counting = 61681.64847209 -60058.96502985
entropy T*S EENTRO = -0.00221705
eigenvalues EBANDS = -2411.81745182
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.99329386 eV
energy without entropy = -385.99107681 energy(sigma->0) = -385.99255484
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10415
total energy-change (2. order) :-0.3388092E+01 (-0.7190584E-01)
number of electron 674.0000010 magnetization 45.3617960
augmentation part 200.3486669 magnetization 30.4569658
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.457928 electrons x Angstroem
Tr[quadrupol] -14368.770161
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006135 eV
added-field ion interaction 21.644964 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63033E+00 rms(broyden)= 0.63031E+00
rms(prec ) = 0.64605E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7133
1.8983 1.8983 0.8943 0.8943 0.6154 0.6154 0.5295 0.1167 0.3109 0.2892
0.2892 0.2078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.29114356
Ewald energy TEWEN = 353633.57609086
-Hartree energ DENC = -403666.40032737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.34461863
PAW double counting = 61713.55916982 -60091.56753701
entropy T*S EENTRO = -0.00216709
eigenvalues EBANDS = -2431.13301100
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.38138628 eV
energy without entropy = -389.37921919 energy(sigma->0) = -389.38066392
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10777
total energy-change (2. order) :-0.3469521E+01 (-0.6141939E-01)
number of electron 674.0000010 magnetization 42.0610413
augmentation part 200.3912430 magnetization 27.9808450
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.432448 electrons x Angstroem
Tr[quadrupol] -14368.565223
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005471 eV
added-field ion interaction 24.311333 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62270E+00 rms(broyden)= 0.62269E+00
rms(prec ) = 0.65694E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7674
2.1044 2.1044 1.0930 1.0930 0.5913 0.5913 0.5998 0.5998 0.1167 0.3103
0.3103 0.2522 0.2095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.95817637
Ewald energy TEWEN = 353633.57609086
-Hartree energ DENC = -403656.93363738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.86963763
PAW double counting = 61675.66323264 -60053.80668607
entropy T*S EENTRO = -0.01356990
eigenvalues EBANDS = -2444.11478430
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.85090684 eV
energy without entropy = -392.83733694 energy(sigma->0) = -392.84638354
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11727
total energy-change (2. order) :-0.3699965E+01 (-0.1181193E+00)
number of electron 674.0000010 magnetization 38.4764849
augmentation part 200.3794249 magnetization 25.7823993
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.420983 electrons x Angstroem
Tr[quadrupol] -14368.907119
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005185 eV
added-field ion interaction 23.666807 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65838E+00 rms(broyden)= 0.65837E+00
rms(prec ) = 0.69319E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8067
2.8685 1.9652 1.2856 1.2856 0.5882 0.5882 0.6265 0.6265 0.1167 0.3143
0.3143 0.2083 0.2571 0.2496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.31393679
Ewald energy TEWEN = 353633.57609086
-Hartree energ DENC = -403664.62672022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.58105055
PAW double counting = 61613.57762484 -59991.46946377
entropy T*S EENTRO = -0.01677242
eigenvalues EBANDS = -2437.43725181
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.55087186 eV
energy without entropy = -396.53409944 energy(sigma->0) = -396.54528105
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11911
total energy-change (2. order) :-0.3230346E+01 (-0.1100351E+00)
number of electron 674.0000010 magnetization 35.8691663
augmentation part 200.3316465 magnetization 24.4154370
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.398402 electrons x Angstroem
Tr[quadrupol] -14369.661228
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004643 eV
added-field ion interaction 22.397364 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54803E+00 rms(broyden)= 0.54802E+00
rms(prec ) = 0.56432E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8309
3.3202 2.0938 1.3856 1.3856 0.5945 0.5945 0.6277 0.6277 0.1167 0.4277
0.3033 0.3033 0.2628 0.2089 0.2106
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.04503548
Ewald energy TEWEN = 353633.57609086
-Hartree energ DENC = -403681.29177938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.45961294
PAW double counting = 61542.03182661 -59919.44626407
entropy T*S EENTRO = -0.01542810
eigenvalues EBANDS = -2421.09094592
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.78121827 eV
energy without entropy = -399.76579017 energy(sigma->0) = -399.77607557
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11410
total energy-change (2. order) :-0.2626551E+01 (-0.5602993E-01)
number of electron 674.0000010 magnetization 30.2152798
augmentation part 200.2344641 magnetization 19.6612210
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.351812 electrons x Angstroem
Tr[quadrupol] -14370.408650
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003621 eV
added-field ion interaction 18.728516 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47278E+00 rms(broyden)= 0.47278E+00
rms(prec ) = 0.48212E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8975
4.1756 2.3246 1.4972 1.4972 0.6015 0.6015 0.6871 0.6871 0.5416 0.1167
0.3519 0.3101 0.3101 0.2530 0.2096 0.1958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.37720963
Ewald energy TEWEN = 353633.57609086
-Hartree energ DENC = -403698.20467169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.47554090
PAW double counting = 61481.16623650 -59858.04228713
entropy T*S EENTRO = -0.01292974
eigenvalues EBANDS = -2401.69359171
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.40776906 eV
energy without entropy = -402.39483932 energy(sigma->0) = -402.40345915
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12975
total energy-change (2. order) :-0.5170679E+01 (-0.1909781E+00)
number of electron 674.0000010 magnetization 25.0596798
augmentation part 200.0129810 magnetization 16.7352489
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.153286 electrons x Angstroem
Tr[quadrupol] -14372.319197
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000687 eV
added-field ion interaction 7.702728 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45219E+00 rms(broyden)= 0.45217E+00
rms(prec ) = 0.46951E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9436
5.1252 2.4113 1.5564 1.5564 0.7347 0.7347 0.6006 0.6006 0.5169 0.5169
0.1167 0.3063 0.3063 0.2923 0.2594 0.2087 0.1972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.35435513
Ewald energy TEWEN = 353633.57609086
-Hartree energ DENC = -403734.17118542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.29179079
PAW double counting = 61348.40951401 -59724.23825239
entropy T*S EENTRO = -0.02036780
eigenvalues EBANDS = -2356.73102636
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.57844786 eV
energy without entropy = -407.55808006 energy(sigma->0) = -407.57165859
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12669
total energy-change (2. order) :-0.2759444E+01 (-0.1169089E+00)
number of electron 674.0000010 magnetization 23.3052436
augmentation part 199.9515822 magnetization 17.2063134
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.067605 electrons x Angstroem
Tr[quadrupol] -14374.172663
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000134 eV
added-field ion interaction -2.590388 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49089E+00 rms(broyden)= 0.49088E+00
rms(prec ) = 0.52187E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9034
5.2116 2.4185 1.5669 1.5669 0.7346 0.7346 0.6007 0.6007 0.5096 0.5096
0.1167 0.3081 0.3081 0.2691 0.2691 0.2075 0.1995 0.1300
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.06179333
Ewald energy TEWEN = 353633.57609086
-Hartree energ DENC = -403760.07596568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.03943722
PAW double counting = 61259.18002329 -59634.70653311
entropy T*S EENTRO = -0.02988211
eigenvalues EBANDS = -2321.33348859
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.33789147 eV
energy without entropy = -410.30800937 energy(sigma->0) = -410.32793077
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10877
total energy-change (2. order) :-0.4190444E+00 (-0.1369561E-01)
number of electron 674.0000010 magnetization 23.3877827
augmentation part 199.9293246 magnetization 18.1643937
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.148369 electrons x Angstroem
Tr[quadrupol] -14374.998063
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000644 eV
added-field ion interaction -5.242291 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48578E+00 rms(broyden)= 0.48578E+00
rms(prec ) = 0.51241E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8759
5.1588 2.4046 1.5560 1.5560 0.7478 0.7478 0.5997 0.5997 0.5283 0.5283
0.3028 0.1167 0.3042 0.3042 0.2896 0.2701 0.2232 0.2110 0.1941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.40937955
Ewald energy TEWEN = 353633.57609086
-Hartree energ DENC = -403770.08429882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.72013420
PAW double counting = 61241.69512396 -59617.26707515
entropy T*S EENTRO = -0.02934728
eigenvalues EBANDS = -2308.72757647
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.75693586 eV
energy without entropy = -410.72758857 energy(sigma->0) = -410.74715343
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10880
total energy-change (2. order) : 0.6831662E-01 (-0.1330821E-02)
number of electron 674.0000010 magnetization 24.1312467
augmentation part 199.9319674 magnetization 18.8624277
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.145250 electrons x Angstroem
Tr[quadrupol] -14374.952653
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000617 eV
added-field ion interaction -5.132074 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48455E+00 rms(broyden)= 0.48455E+00
rms(prec ) = 0.51194E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8681
5.2178 2.4110 1.5539 1.5539 0.6827 0.7655 0.7655 0.5991 0.5991 0.5231
0.5231 0.1167 0.3059 0.3059 0.2837 0.2837 0.2327 0.2327 0.2058 0.2002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.51962346
Ewald energy TEWEN = 353633.57609086
-Hartree energ DENC = -403769.54585891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.78476565
PAW double counting = 61242.67628783 -59618.25411982
entropy T*S EENTRO = -0.02958312
eigenvalues EBANDS = -2309.36645849
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.68861923 eV
energy without entropy = -410.65903611 energy(sigma->0) = -410.67875819
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10640
total energy-change (2. order) : 0.2214403E+00 (-0.2402999E-02)
number of electron 674.0000010 magnetization 25.9559143
augmentation part 199.9496149 magnetization 20.2163397
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.107948 electrons x Angstroem
Tr[quadrupol] -14374.623090
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000341 eV
added-field ion interaction -3.814082 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48373E+00 rms(broyden)= 0.48373E+00
rms(prec ) = 0.50460E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9331
5.3493 2.4226 1.9617 1.5671 1.5671 0.7997 0.7997 0.5947 0.5947 0.5947
0.5947 0.5094 0.1167 0.3722 0.3083 0.3083 0.2793 0.2574 0.2091 0.1957
0.1932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.83789200
Ewald energy TEWEN = 353633.57609086
-Hartree energ DENC = -403764.70244174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.96318986
PAW double counting = 61239.66127524 -59615.17497411
entropy T*S EENTRO = -0.03141802
eigenvalues EBANDS = -2315.54742638
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.46717897 eV
energy without entropy = -410.43576095 energy(sigma->0) = -410.45670630
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12683
total energy-change (2. order) : 0.1194288E+00 (-0.8517940E-02)
number of electron 674.0000010 magnetization 30.0685073
augmentation part 199.9224672 magnetization 23.3341092
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.022366 electrons x Angstroem
Tr[quadrupol] -14374.039289
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000015 eV
added-field ion interaction -0.856983 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51726E+00 rms(broyden)= 0.51725E+00
rms(prec ) = 0.53072E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9915
5.3620 3.7000 2.4264 1.5585 1.5585 0.8594 0.8594 0.5959 0.5959 0.6232
0.6232 0.4757 0.4471 0.1167 0.3058 0.3058 0.2977 0.2613 0.2416 0.2096
0.1950 0.1950
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.79531671
Ewald energy TEWEN = 353633.57609086
-Hartree energ DENC = -403758.01590060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.14961197
PAW double counting = 61233.29818126 -59608.62153271
entropy T*S EENTRO = -0.02767306
eigenvalues EBANDS = -2325.45247788
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.34775014 eV
energy without entropy = -410.32007708 energy(sigma->0) = -410.33852578
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13863
total energy-change (2. order) : 0.8639214E+00 (-0.1488979E-01)
number of electron 674.0000010 magnetization 31.4320050
augmentation part 199.9195757 magnetization 22.7553799
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.119792 electrons x Angstroem
Tr[quadrupol] -14372.449306
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000420 eV
added-field ion interaction 4.590006 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55483E+00 rms(broyden)= 0.55482E+00
rms(prec ) = 0.57049E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9827
5.3013 4.3531 2.4292 1.5482 1.5482 0.8523 0.8523 0.5954 0.5954 0.6047
0.6047 0.4470 0.4470 0.1167 0.3086 0.3086 0.2935 0.2935 0.2572 0.2572
0.2090 0.1961 0.1826
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.24190099
Ewald energy TEWEN = 353633.57609086
-Hartree energ DENC = -403736.29643745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.20234508
PAW double counting = 61244.87910766 -59620.07694492
entropy T*S EENTRO = -0.01189325
eigenvalues EBANDS = -2352.94863100
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.48382870 eV
energy without entropy = -409.47193546 energy(sigma->0) = -409.47986429
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10341
total energy-change (2. order) : 0.2820178E+00 (-0.1292978E-02)
number of electron 674.0000010 magnetization 24.3301588
augmentation part 199.9307834 magnetization 15.1619963
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.154913 electrons x Angstroem
Tr[quadrupol] -14371.946551
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000702 eV
added-field ion interaction 5.935713 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58090E+00 rms(broyden)= 0.58090E+00
rms(prec ) = 0.59611E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9950
6.4593 2.3667 2.0203 2.0203 1.5916 1.5916 0.9312 0.9312 0.5978 0.5978
0.6339 0.6339 0.5062 0.5062 0.1167 0.3550 0.3095 0.3095 0.3028 0.2537
0.2502 0.2092 0.1949 0.1895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.58732588
Ewald energy TEWEN = 353633.57609086
-Hartree energ DENC = -403728.97850526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.57657194
PAW double counting = 61251.64315414 -59626.83343066
entropy T*S EENTRO = -0.00959167
eigenvalues EBANDS = -2361.71405949
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.20181095 eV
energy without entropy = -409.19221928 energy(sigma->0) = -409.19861373
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14762
total energy-change (2. order) :-0.1510557E+01 (-0.2349087E-01)
number of electron 674.0000010 magnetization 19.2659706
augmentation part 199.8845687 magnetization 13.3363658
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.039669 electrons x Angstroem
Tr[quadrupol] -14374.433115
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000046 eV
added-field ion interaction -1.401630 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66852E+00 rms(broyden)= 0.66851E+00
rms(prec ) = 0.69709E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0240
7.0763 2.4343 2.4343 2.3672 1.5953 1.5953 0.9520 0.9520 0.5983 0.5983
0.6404 0.6404 0.5183 0.5183 0.1167 0.3741 0.3101 0.3101 0.3072 0.2542
0.2542 0.2092 0.1952 0.1878 0.1610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.25063888
Ewald energy TEWEN = 353633.57609086
-Hartree energ DENC = -403762.19758640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.83773100
PAW double counting = 61213.03284658 -59588.36799362
entropy T*S EENTRO = -0.02971437
eigenvalues EBANDS = -2320.76501401
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.71236777 eV
energy without entropy = -410.68265340 energy(sigma->0) = -410.70246298
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13921
total energy-change (2. order) :-0.3710421E+00 (-0.1238199E-01)
number of electron 674.0000010 magnetization 20.4250621
augmentation part 199.8597748 magnetization 17.0036298
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.170006 electrons x Angstroem
Tr[quadrupol] -14376.040060
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000846 eV
added-field ion interaction -6.006754 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68921E+00 rms(broyden)= 0.68920E+00
rms(prec ) = 0.71034E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9496
6.8121 2.3466 1.8995 1.8995 1.6070 1.6070 0.9512 0.9512 0.5979 0.5979
0.6363 0.6363 0.4246 0.5139 0.5139 0.1167 0.3783 0.3096 0.3096 0.3070
0.2532 0.2532 0.2092 0.1951 0.1880 0.1748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.64471549
Ewald energy TEWEN = 353633.57609086
-Hartree energ DENC = -403782.58482570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.36875616
PAW double counting = 61177.14115515 -59552.54665190
entropy T*S EENTRO = -0.01177848
eigenvalues EBANDS = -2295.62150478
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.08340988 eV
energy without entropy = -411.07163140 energy(sigma->0) = -411.07948372
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10274
total energy-change (2. order) : 0.6355396E+00 (-0.6652955E-03)
number of electron 674.0000010 magnetization 20.5346096
augmentation part 199.8683596 magnetization 16.5531915
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.149482 electrons x Angstroem
Tr[quadrupol] -14375.762783
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000654 eV
added-field ion interaction -4.835595 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68543E+00 rms(broyden)= 0.68543E+00
rms(prec ) = 0.70766E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9423
6.8725 2.3434 2.1594 2.1594 1.6054 1.6054 0.9448 0.9448 0.5978 0.5978
0.6328 0.6328 0.5158 0.5158 0.3119 0.3119 0.1167 0.3730 0.3092 0.3092
0.3058 0.2537 0.2518 0.2092 0.1950 0.1885 0.1780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.81606565
Ewald energy TEWEN = 353633.57609086
-Hartree energ DENC = -403779.00913175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.01897939
PAW double counting = 61188.43970338 -59563.89428553
entropy T*S EENTRO = -0.01916597
eigenvalues EBANDS = -2300.32675962
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.44787027 eV
energy without entropy = -410.42870430 energy(sigma->0) = -410.44148161
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10574
total energy-change (2. order) :-0.3503910E-01 (-0.6986280E-04)
number of electron 674.0000010 magnetization 19.8345574
augmentation part 199.8666381 magnetization 15.8013941
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.147982 electrons x Angstroem
Tr[quadrupol] -14375.746408
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000641 eV
added-field ion interaction -4.787069 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68474E+00 rms(broyden)= 0.68474E+00
rms(prec ) = 0.70683E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9145
6.8562 2.3503 1.9232 1.9232 1.6056 1.6056 0.9462 0.9462 0.7164 0.5979
0.5979 0.6331 0.6331 0.5141 0.5141 0.1167 0.2769 0.2769 0.3719 0.3091
0.3091 0.3052 0.2542 0.2505 0.2093 0.1949 0.1891 0.1794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.86460473
Ewald energy TEWEN = 353633.57609086
-Hartree energ DENC = -403778.88994228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.98710936
PAW double counting = 61188.88956378 -59564.33722781
entropy T*S EENTRO = -0.01974378
eigenvalues EBANDS = -2300.50399755
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.48290937 eV
energy without entropy = -410.46316559 energy(sigma->0) = -410.47632811
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10374
total energy-change (2. order) :-0.1660829E+00 (-0.1636714E-03)
number of electron 674.0000010 magnetization 26.5565483
augmentation part 199.8618810 magnetization 22.8896938
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.153389 electrons x Angstroem
Tr[quadrupol] -14375.802992
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000688 eV
added-field ion interaction -4.961998 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69102E+00 rms(broyden)= 0.69102E+00
rms(prec ) = 0.71500E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2118
9.2617 7.0774 2.4407 1.6563 1.6563 1.6259 1.6259 0.9283 0.9283 0.7789
0.7789 0.5980 0.5980 0.5845 0.5845 0.5327 0.5327 0.1167 0.3554 0.3086
0.3086 0.3096 0.2787 0.2553 0.2447 0.2093 0.1945 0.1909 0.1818
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.68962815
Ewald energy TEWEN = 353633.57609086
-Hartree energ DENC = -403779.22506763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.80794381
PAW double counting = 61195.19553173 -59570.70385714
entropy T*S EENTRO = -0.01530291
eigenvalues EBANDS = -2299.92459248
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.64899228 eV
energy without entropy = -410.63368938 energy(sigma->0) = -410.64389131
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17660
total energy-change (2. order) : 0.1446824E+01 (-0.2207853E-01)
number of electron 674.0000010 magnetization 35.5743606
augmentation part 199.9426913 magnetization 27.7760470
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.161257 electrons x Angstroem
Tr[quadrupol] -14375.400502
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000761 eV
added-field ion interaction -5.216529 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61167E+00 rms(broyden)= 0.61164E+00
rms(prec ) = 0.64588E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4193
15.5307 7.7870 2.3596 1.8135 1.8135 1.4494 1.4494 0.9719 0.9719 0.8001
0.8001 0.5977 0.5977 0.5859 0.5859 0.5324 0.5324 0.4954 0.1167 0.3402
0.3067 0.3067 0.2992 0.2565 0.2565 0.2452 0.2093 0.1945 0.1908 0.1819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.43502523
Ewald energy TEWEN = 353633.57609086
-Hartree energ DENC = -403775.65523291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.64112894
PAW double counting = 61159.43923888 -59534.75163490
entropy T*S EENTRO = -0.01961059
eigenvalues EBANDS = -2303.81780754
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.20216871 eV
energy without entropy = -409.18255812 energy(sigma->0) = -409.19563185
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17915
total energy-change (2. order) :-0.4770393E+00 (-0.6773861E-01)
number of electron 674.0000010 magnetization 40.2895015
augmentation part 199.9420700 magnetization 30.2064342
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.321542 electrons x Angstroem
Tr[quadrupol] -14376.128376
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003025 eV
added-field ion interaction -3.686094 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10173E+01 rms(broyden)= 0.10173E+01
rms(prec ) = 0.10449E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4800
18.9766 7.4683 2.3555 1.8416 1.8416 1.3969 1.3969 0.9987 0.9987 0.8183
0.8183 0.5977 0.5977 0.6093 0.6093 0.5396 0.5396 0.4639 0.1167 0.3406
0.3064 0.3064 0.3004 0.2612 0.2558 0.2453 0.2093 0.1945 0.1908 0.1819
0.1033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.96319589
Ewald energy TEWEN = 353633.57609086
-Hartree energ DENC = -403787.98006435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.34191807
PAW double counting = 61184.95593566 -59560.42459039
entropy T*S EENTRO = 0.01150022
eigenvalues EBANDS = -2294.07382728
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.67920799 eV
energy without entropy = -409.69070822 energy(sigma->0) = -409.68304140
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16125
total energy-change (2. order) : 0.1821794E+00 (-0.6804888E-02)
number of electron 674.0000010 magnetization 29.0241319
augmentation part 199.8564317 magnetization 17.9909874
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.312367 electrons x Angstroem
Tr[quadrupol] -14375.948594
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002854 eV
added-field ion interaction 0.147014 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12120E+01 rms(broyden)= 0.12120E+01
rms(prec ) = 0.12324E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3431
15.2074 7.9548 2.3206 1.8923 1.8923 1.3918 1.3918 0.9182 0.9182 0.8573
0.8573 0.5978 0.5978 0.6146 0.6146 0.2500 0.5519 0.5519 0.4833 0.1167
0.3417 0.3057 0.3057 0.3031 0.2665 0.2560 0.2451 0.2093 0.1944 0.1910
0.1817 0.1999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.79647460
Ewald energy TEWEN = 353633.57609086
-Hartree energ DENC = -403786.65909542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.01715674
PAW double counting = 61209.37411183 -59584.82258671
entropy T*S EENTRO = -0.00498241
eigenvalues EBANDS = -2299.72483139
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.49702857 eV
energy without entropy = -409.49204616 energy(sigma->0) = -409.49536777
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17745
total energy-change (2. order) :-0.1814396E+01 (-0.3262920E-01)
number of electron 674.0000010 magnetization 22.7741476
augmentation part 199.9039001 magnetization 13.6529428
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 -0.425835 electrons x Angstroem
Tr[quadrupol] -14377.853311
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005305 eV
added-field ion interaction -1.070109 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64174E+00 rms(broyden)= 0.64173E+00
rms(prec ) = 0.66907E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2847
12.6823 8.9312 2.2063 1.9414 1.9414 1.3485 1.3485 0.9105 0.9105 0.9650
0.9650 0.6666 0.5981 0.5981 0.6533 0.6533 0.5413 0.5413 0.4254 0.4254
0.1167 0.3358 0.3071 0.3071 0.3048 0.2769 0.2557 0.2465 0.2093 0.2164
0.1945 0.1909 0.1818
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.57690025
Ewald energy TEWEN = 353633.57609086
-Hartree energ DENC = -403807.62628877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.21884868
PAW double counting = 61185.66634854 -59561.06806153
entropy T*S EENTRO = -0.01204588
eigenvalues EBANDS = -2276.59385009
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.31142462 eV
energy without entropy = -411.29937874 energy(sigma->0) = -411.30740933
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17531
total energy-change (2. order) :-0.1122021E+01 (-0.1581443E-01)
number of electron 674.0000010 magnetization 17.5454234
augmentation part 199.8635748 magnetization 10.5843752
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 -0.518582 electrons x Angstroem
Tr[quadrupol] -14379.620947
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007867 eV
added-field ion interaction -1.303178 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50178E+00 rms(broyden)= 0.50176E+00
rms(prec ) = 0.51380E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2071
10.8491 8.4087 2.0700 1.9543 1.9543 1.1802 1.3529 1.3529 1.0111 1.0111
0.8858 0.8858 0.7016 0.7016 0.5979 0.5979 0.5616 0.5616 0.4723 0.4723
0.1167 0.3514 0.3514 0.3070 0.3070 0.2965 0.2540 0.2540 0.2443 0.2093
0.1818 0.1909 0.1944 0.1988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.34126945
Ewald energy TEWEN = 353633.57609086
-Hartree energ DENC = -403826.70318561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.72341465
PAW double counting = 61216.93523333 -59592.57836192
entropy T*S EENTRO = -0.01990066
eigenvalues EBANDS = -2256.65863940
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.43344598 eV
energy without entropy = -412.41354532 energy(sigma->0) = -412.42681243
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17085
total energy-change (2. order) :-0.7710389E+00 (-0.1182460E-01)
number of electron 674.0000010 magnetization 12.4702989
augmentation part 199.8958559 magnetization 8.2588624
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.534908 electrons x Angstroem
Tr[quadrupol] -14379.604552
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008371 eV
added-field ion interaction -25.283577 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55132E+00 rms(broyden)= 0.55130E+00
rms(prec ) = 0.55736E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1693
13.3234 3.0828 3.0828 2.1087 2.1087 1.9199 1.2990 1.2990 1.1302 1.1302
0.8221 0.8221 0.7891 0.7891 0.5975 0.5975 0.5794 0.5794 0.5224 0.5224
0.4282 0.1167 0.3471 0.3049 0.3049 0.3079 0.2849 0.2573 0.2530 0.2449
0.2093 0.1818 0.1910 0.1939 0.1951
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.36036661
Ewald energy TEWEN = 353633.57609086
-Hartree energ DENC = -403824.32022998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.53929796
PAW double counting = 61236.79392247 -59613.16731300
entropy T*S EENTRO = -0.02943095
eigenvalues EBANDS = -2233.90782221
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.20448493 eV
energy without entropy = -413.17505398 energy(sigma->0) = -413.19467461
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16693
total energy-change (2. order) :-0.5195255E+00 (-0.7669822E-02)
number of electron 674.0000010 magnetization 7.0559931
augmentation part 199.9235896 magnetization 5.1450565
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.553334 electrons x Angstroem
Tr[quadrupol] -14379.377779
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008957 eV
added-field ion interaction -37.711034 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53422E+00 rms(broyden)= 0.53421E+00
rms(prec ) = 0.54013E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2499
17.0192 2.9609 2.9609 2.1734 2.1734 1.8567 1.2418 1.2418 1.1925 1.1925
0.8576 0.8576 0.7994 0.7994 0.5977 0.5977 0.6179 0.6179 0.5241 0.5241
0.4512 0.1167 0.3637 0.3095 0.3095 0.3170 0.3170 0.2894 0.2554 0.2475
0.2447 0.2093 0.1818 0.1946 0.1915 0.1918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.93232342
Ewald energy TEWEN = 353633.57609086
-Hartree energ DENC = -403813.68760358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.71682790
PAW double counting = 61243.73792396 -59620.65980463
entropy T*S EENTRO = -0.00162745
eigenvalues EBANDS = -2231.28877423
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.72401043 eV
energy without entropy = -413.72238298 energy(sigma->0) = -413.72346795
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16200
total energy-change (2. order) :-0.2263957E+00 (-0.7000953E-02)
number of electron 674.0000010 magnetization 4.0716700
augmentation part 199.9600793 magnetization 3.1130157
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.580154 electrons x Angstroem
Tr[quadrupol] -14379.573358
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009847 eV
added-field ion interaction -43.000788 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28932E+00 rms(broyden)= 0.28932E+00
rms(prec ) = 0.29745E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2656
18.5483 3.0447 3.0447 2.1818 2.1818 1.7594 1.1925 1.1925 1.2001 1.2001
0.8710 0.8710 0.8062 0.8062 0.5977 0.5977 0.6331 0.6331 0.5146 0.5146
0.5037 0.1167 0.3681 0.3226 0.3226 0.3090 0.3090 0.2914 0.2555 0.2463
0.2434 0.2093 0.1945 0.1905 0.1814 0.1873 0.1850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1310.64168035
Ewald energy TEWEN = 353633.57609086
-Hartree energ DENC = -403806.87969592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.34975993
PAW double counting = 61228.58132818 -59605.70769973
entropy T*S EENTRO = 0.01899927
eigenvalues EBANDS = -2232.48150236
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.95040609 eV
energy without entropy = -413.96940537 energy(sigma->0) = -413.95673918
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14745
total energy-change (2. order) :-0.7864101E-02 (-0.2443705E-02)
number of electron 674.0000010 magnetization 3.4331167
augmentation part 199.9995032 magnetization 2.7989088
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.573284 electrons x Angstroem
Tr[quadrupol] -14379.500319
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009615 eV
added-field ion interaction -44.202046 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15516E+00 rms(broyden)= 0.15516E+00
rms(prec ) = 0.16292E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2373
18.6508 3.0694 3.0694 2.1886 2.1886 1.7294 1.1843 1.1843 1.1943 1.1943
0.8727 0.8727 0.8050 0.8050 0.5977 0.5977 0.6322 0.6322 0.5149 0.5149
0.5098 0.1167 0.3614 0.3121 0.3121 0.3151 0.3151 0.2921 0.2554 0.2461
0.2411 0.2093 0.1819 0.1946 0.1906 0.1906 0.1368 0.1368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1309.44065372
Ewald energy TEWEN = 353633.57609086
-Hartree energ DENC = -403798.36994513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.25783400
PAW double counting = 61223.99924076 -59601.30017867
entropy T*S EENTRO = 0.00601223
eigenvalues EBANDS = -2239.51861128
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.95827019 eV
energy without entropy = -413.96428242 energy(sigma->0) = -413.96027427
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10746
total energy-change (2. order) :-0.6447217E-01 (-0.1981335E-03)
number of electron 674.0000010 magnetization 2.6102665
augmentation part 200.0172222 magnetization 2.1170242
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.556820 electrons x Angstroem
Tr[quadrupol] -14379.275907
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009070 eV
added-field ion interaction -44.593938 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14250E+00 rms(broyden)= 0.14250E+00
rms(prec ) = 0.15131E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2519
19.2099 3.2379 3.2379 2.2497 2.2497 1.5727 1.1437 1.1437 1.1206 1.1206
0.9169 0.9169 0.7815 0.7815 0.6416 0.6416 0.5972 0.5972 0.6071 0.6071
0.5193 0.5193 0.5057 0.1167 0.3582 0.3072 0.3072 0.3243 0.3145 0.2871
0.2558 0.2482 0.2449 0.2093 0.1818 0.1946 0.1914 0.1920 0.1731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1309.04930670
Ewald energy TEWEN = 353633.57609086
-Hartree energ DENC = -403792.49826052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.16333115
PAW double counting = 61228.18991278 -59605.60381490
entropy T*S EENTRO = 0.00274374
eigenvalues EBANDS = -2244.85268549
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.02274236 eV
energy without entropy = -414.02548611 energy(sigma->0) = -414.02365695
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12414
total energy-change (2. order) :-0.1819000E+00 (-0.5851410E-03)
number of electron 674.0000010 magnetization 1.5497795
augmentation part 200.0546640 magnetization 1.2695871
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.519467 electrons x Angstroem
Tr[quadrupol] -14378.734634
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007894 eV
added-field ion interaction -41.602520 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11816E+00 rms(broyden)= 0.11816E+00
rms(prec ) = 0.12544E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3062
20.6300 3.4060 3.4060 2.3196 2.3196 1.4084 1.4084 1.4644 1.1705 1.1705
1.0488 1.0488 0.8249 0.8249 0.7945 0.7945 0.5977 0.5977 0.6206 0.6206
0.5320 0.4901 0.4901 0.1167 0.4029 0.3455 0.3212 0.3073 0.3073 0.2929
0.2739 0.2559 0.2475 0.2464 0.2093 0.1818 0.1947 0.1912 0.1927 0.1703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1312.04190039
Ewald energy TEWEN = 353633.57609086
-Hartree energ DENC = -403775.16337477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.91113527
PAW double counting = 61247.03121465 -59624.74129526
entropy T*S EENTRO = -0.00028417
eigenvalues EBANDS = -2264.81066267
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.20464238 eV
energy without entropy = -414.20435821 energy(sigma->0) = -414.20454766
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15212
total energy-change (2. order) :-0.3088574E+00 (-0.2236549E-02)
number of electron 674.0000010 magnetization 2.1045555
augmentation part 200.1262053 magnetization 2.1216710
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.423972 electrons x Angstroem
Tr[quadrupol] -14377.276808
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005259 eV
added-field ion interaction -33.954593 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85862E-01 rms(broyden)= 0.85855E-01
rms(prec ) = 0.93152E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3087
21.0492 3.4218 3.4218 2.4077 2.4077 1.5059 1.5059 1.4907 1.1687 1.1687
1.1023 1.1023 0.8171 0.8171 0.8109 0.8109 0.5977 0.5977 0.6170 0.6170
0.5766 0.4979 0.4979 0.4308 0.1167 0.3822 0.3453 0.3069 0.3069 0.3099
0.2922 0.2677 0.2562 0.2450 0.2450 0.2093 0.1818 0.1947 0.1912 0.1928
0.1701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.69246280
Ewald energy TEWEN = 353633.57609086
-Hartree energ DENC = -403729.30595454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.42803993
PAW double counting = 61273.67396228 -59651.89228809
entropy T*S EENTRO = -0.00100957
eigenvalues EBANDS = -2317.63543677
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.51349979 eV
energy without entropy = -414.51249022 energy(sigma->0) = -414.51316327
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14187
total energy-change (2. order) :-0.1627580E+00 (-0.1332254E-02)
number of electron 674.0000010 magnetization 2.7275639
augmentation part 200.1548324 magnetization 2.6057694
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.362202 electrons x Angstroem
Tr[quadrupol] -14376.380853
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003838 eV
added-field ion interaction -27.926968 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85437E-01 rms(broyden)= 0.85433E-01
rms(prec ) = 0.90813E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3007
21.2371 3.4070 3.4070 2.5716 2.5716 1.1676 1.1676 1.5240 1.3736 1.3736
1.1580 1.1580 0.7996 0.7996 0.8191 0.8191 0.7024 0.7024 0.5978 0.5978
0.5857 0.5031 0.5031 0.4647 0.4647 0.1167 0.3555 0.3335 0.3068 0.3068
0.3059 0.2851 0.2583 0.2549 0.2441 0.2441 0.2093 0.1818 0.1947 0.1912
0.1928 0.1700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.72150846
Ewald energy TEWEN = 353633.57609086
-Hartree energ DENC = -403699.63661914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.14334210
PAW double counting = 61272.27446317 -59650.59861697
entropy T*S EENTRO = -0.00093994
eigenvalues EBANDS = -2353.10611960
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.67625775 eV
energy without entropy = -414.67531780 energy(sigma->0) = -414.67594443
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13417
total energy-change (2. order) :-0.5478419E-01 (-0.8790659E-03)
number of electron 674.0000010 magnetization 2.5747478
augmentation part 200.1689126 magnetization 2.2750820
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.324017 electrons x Angstroem
Tr[quadrupol] -14375.750729
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003071 eV
added-field ion interaction -24.016029 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99169E-01 rms(broyden)= 0.99167E-01
rms(prec ) = 0.10107E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2978
21.3073 3.3998 3.3998 2.6944 2.6944 1.6644 1.1703 1.1703 1.2524 1.2524
1.2496 1.2496 0.8183 0.8183 0.8746 0.8746 0.8099 0.8099 0.5977 0.5977
0.5444 0.5444 0.5134 0.5003 0.5003 0.1167 0.3946 0.3446 0.3070 0.3070
0.3153 0.2950 0.2786 0.2558 0.2519 0.2449 0.2449 0.2093 0.1818 0.1947
0.1912 0.1928 0.1700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.63321393
Ewald energy TEWEN = 353633.57609086
-Hartree energ DENC = -403679.43097829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00088804
PAW double counting = 61273.43018727 -59651.82143978
entropy T*S EENTRO = 0.00020874
eigenvalues EBANDS = -2377.06984602
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.73104193 eV
energy without entropy = -414.73125067 energy(sigma->0) = -414.73111151
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12990
total energy-change (2. order) :-0.5206278E-01 (-0.7326341E-03)
number of electron 674.0000010 magnetization 1.8364303
augmentation part 200.1780606 magnetization 1.5022218
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.297951 electrons x Angstroem
Tr[quadrupol] -14375.180508
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002597 eV
added-field ion interaction -21.195036 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84658E-01 rms(broyden)= 0.84656E-01
rms(prec ) = 0.87517E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2924
21.1427 3.4200 3.4200 2.5974 2.5974 2.1822 1.1742 1.1742 1.3873 1.3873
1.2529 1.2529 0.8243 0.8243 0.9357 0.9357 0.8055 0.8055 0.5977 0.5977
0.5990 0.5990 0.5140 0.4813 0.4813 0.1167 0.4189 0.3767 0.3402 0.3064
0.3064 0.3121 0.2872 0.2785 0.2093 0.2557 0.2508 0.2429 0.2429 0.1818
0.1947 0.1912 0.1928 0.1700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.45468182
Ewald energy TEWEN = 353633.57609086
-Hartree energ DENC = -403660.99480369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.87327613
PAW double counting = 61268.76911035 -59647.16511469
entropy T*S EENTRO = 0.00022433
eigenvalues EBANDS = -2398.24720314
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.78310472 eV
energy without entropy = -414.78332904 energy(sigma->0) = -414.78317949
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13041
total energy-change (2. order) :-0.5963929E-01 (-0.9060347E-03)
number of electron 674.0000010 magnetization 1.1267595
augmentation part 200.1843202 magnetization 0.8746692
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.267233 electrons x Angstroem
Tr[quadrupol] -14374.517010
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002089 eV
added-field ion interaction -18.212604 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50543E-01 rms(broyden)= 0.50542E-01
rms(prec ) = 0.51978E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2651
20.7110 2.9043 2.2464 2.2464 2.4316 1.2868 1.2868 1.4392 1.4392 1.1402
1.1402 0.9170 0.9170 0.8436 0.8436 0.7524 0.7524 0.6218 0.5804 0.5804
0.5146 0.4589 0.3718 0.3718 0.3421 0.3104 0.1666 0.1728 0.1818 0.2100
0.1898 0.1988 0.1962 0.2930 0.2812 0.2755 0.2544 0.2392 0.2453 0.2477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.43762183
Ewald energy TEWEN = 353633.57609086
-Hartree energ DENC = -403640.59142548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.74990219
PAW double counting = 61253.60757408 -59631.87529451
entropy T*S EENTRO = -0.00049928
eigenvalues EBANDS = -2421.69734701
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.84274401 eV
energy without entropy = -414.84224472 energy(sigma->0) = -414.84257758
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12094
total energy-change (2. order) :-0.6954920E-01 (-0.4658552E-03)
number of electron 674.0000010 magnetization -0.0148340
augmentation part 200.1882053 magnetization -0.1288121
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.233159 electrons x Angstroem
Tr[quadrupol] -14373.901442
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001590 eV
added-field ion interaction -15.194723 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45334E-01 rms(broyden)= 0.45333E-01
rms(prec ) = 0.51327E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2837
21.4096 3.4213 2.2056 2.2056 2.4768 1.3249 1.3249 1.5312 1.5312 1.1130
1.1130 0.9157 0.9157 0.9130 0.9130 0.8008 0.8008 0.5988 0.5876 0.5876
0.4966 0.4966 0.4056 0.4056 0.3552 0.3313 0.1579 0.3105 0.2981 0.2865
0.1711 0.1817 0.2110 0.1871 0.1957 0.1957 0.2660 0.2549 0.2397 0.2452
0.2486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.45600140
Ewald energy TEWEN = 353633.57609086
-Hartree energ DENC = -403623.71880931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.64350721
PAW double counting = 61246.84222734 -59625.02639274
entropy T*S EENTRO = -0.00131039
eigenvalues EBANDS = -2441.63424089
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.91229321 eV
energy without entropy = -414.91098282 energy(sigma->0) = -414.91185641
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12234
total energy-change (2. order) :-0.5810808E-02 (-0.6102444E-03)
number of electron 674.0000010 magnetization -0.0535871
augmentation part 200.1958155 magnetization 0.0787986
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.208542 electrons x Angstroem
Tr[quadrupol] -14373.315841
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001272 eV
added-field ion interaction -12.968206 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50114E-01 rms(broyden)= 0.50113E-01
rms(prec ) = 0.53047E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2969
21.5268 4.0640 2.2325 2.2325 2.3557 1.3136 1.3136 1.6247 1.6247 1.1666
1.1666 1.0545 1.0545 0.9097 0.9097 0.8149 0.8149 0.6479 0.6479 0.5716
0.5716 0.5297 0.4364 0.3879 0.3879 0.3451 0.1576 0.3233 0.1711 0.1817
0.1872 0.1957 0.1957 0.2109 0.3063 0.2933 0.2852 0.2692 0.2548 0.2394
0.2449 0.2480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.68283613
Ewald energy TEWEN = 353633.57609086
-Hartree energ DENC = -403607.53003717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.59533057
PAW double counting = 61250.41081117 -59628.61819860
entropy T*S EENTRO = -0.00102838
eigenvalues EBANDS = -2459.98454192
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.91810402 eV
energy without entropy = -414.91707563 energy(sigma->0) = -414.91776122
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12056
total energy-change (2. order) :-0.9849378E-01 (-0.6320588E-03)
number of electron 674.0000010 magnetization 0.2926995
augmentation part 200.1968119 magnetization 0.4218949
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.191511 electrons x Angstroem
Tr[quadrupol] -14372.676332
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001073 eV
added-field ion interaction -11.337778 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33455E-01 rms(broyden)= 0.33454E-01
rms(prec ) = 0.34632E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3005
21.3354 4.9425 2.2115 2.2115 2.2430 1.3052 1.3052 1.6402 1.6402 1.1738
1.1738 1.1927 1.1927 0.9075 0.9075 0.8722 0.8722 0.6904 0.6904 0.5696
0.5696 0.4958 0.4958 0.4203 0.3796 0.3796 0.3489 0.1566 0.3187 0.1710
0.1818 0.2111 0.1961 0.1904 0.1940 0.3011 0.2947 0.2844 0.2668 0.2547
0.2394 0.2449 0.2480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.31346411
Ewald energy TEWEN = 353633.57609086
-Hartree energ DENC = -403593.36070908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.47339693
PAW double counting = 61263.94724220 -59642.19421033
entropy T*S EENTRO = -0.00100120
eigenvalues EBANDS = -2475.72150460
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.01659779 eV
energy without entropy = -415.01559659 energy(sigma->0) = -415.01626406
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11852
total energy-change (2. order) :-0.6216033E-01 (-0.4704836E-03)
number of electron 674.0000010 magnetization 0.5174920
augmentation part 200.1949624 magnetization 0.5469649
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.179556 electrons x Angstroem
Tr[quadrupol] -14372.149404
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000943 eV
added-field ion interaction -10.094269 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24934E-01 rms(broyden)= 0.24934E-01
rms(prec ) = 0.25718E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3205
20.9938 6.4615 2.2003 2.2003 2.1488 2.1488 1.3077 1.3077 1.4943 1.4943
1.1631 1.1631 0.9039 0.9039 0.9837 0.9837 0.9419 0.7281 0.7281 0.5718
0.5718 0.5450 0.5450 0.4333 0.3888 0.3888 0.1568 0.3500 0.3290 0.1710
0.1818 0.2111 0.1907 0.1962 0.1939 0.3056 0.2961 0.2846 0.2800 0.2676
0.2547 0.2394 0.2449 0.2480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.55710232
Ewald energy TEWEN = 353633.57609086
-Hartree energ DENC = -403582.78109942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.39738660
PAW double counting = 61276.22155351 -59654.48907914
entropy T*S EENTRO = -0.00131153
eigenvalues EBANDS = -2487.51003464
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.07875812 eV
energy without entropy = -415.07744659 energy(sigma->0) = -415.07832094
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11621
total energy-change (2. order) :-0.2878065E-01 (-0.3220035E-03)
number of electron 674.0000010 magnetization 0.4073267
augmentation part 200.1912868 magnetization 0.3508001
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.173983 electrons x Angstroem
Tr[quadrupol] -14371.758680
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000886 eV
added-field ion interaction -9.261881 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23252E-01 rms(broyden)= 0.23252E-01
rms(prec ) = 0.23949E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2713
17.0226 7.1676 2.5925 1.8639 1.8639 1.7854 1.3583 1.3583 1.2120 1.2120
1.0919 1.0919 0.9934 0.7148 0.7148 0.7753 0.7753 0.5727 0.5727 0.5396
0.5396 0.4483 0.3766 0.3510 0.3208 0.3208 0.1660 0.1783 0.1783 0.1822
0.1969 0.1940 0.3121 0.2953 0.2713 0.2398 0.2455 0.2455 0.2489 0.2619
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.38954820
Ewald energy TEWEN = 353633.57609086
-Hartree energ DENC = -403575.43153067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.36363641
PAW double counting = 61284.35292721 -59662.61583723
entropy T*S EENTRO = -0.00141437
eigenvalues EBANDS = -2495.69159249
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.10753877 eV
energy without entropy = -415.10612440 energy(sigma->0) = -415.10706731
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10721
total energy-change (2. order) :-0.2499895E-01 (-0.7515669E-04)
number of electron 674.0000010 magnetization 0.1198578
augmentation part 200.1916397 magnetization 0.0743312
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.177458 electrons x Angstroem
Tr[quadrupol] -14371.668963
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000921 eV
added-field ion interaction -8.917394 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16709E-01 rms(broyden)= 0.16709E-01
rms(prec ) = 0.18264E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2992
17.3094 8.1170 2.5427 2.0335 2.0335 2.1758 1.3239 1.3239 1.2299 1.2299
1.0447 1.0447 1.0067 0.7355 0.7355 0.8247 0.8247 0.6510 0.5860 0.5860
0.5650 0.4097 0.4097 0.3531 0.3386 0.3209 0.3209 0.1660 0.1786 0.1786
0.1820 0.1941 0.1968 0.2998 0.2910 0.2713 0.2399 0.2453 0.2453 0.2542
0.2490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.73399984
Ewald energy TEWEN = 353633.57609086
-Hartree energ DENC = -403573.54952186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.33828832
PAW double counting = 61285.08553432 -59663.35143042
entropy T*S EENTRO = -0.00143743
eigenvalues EBANDS = -2497.91469466
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.13253772 eV
energy without entropy = -415.13110029 energy(sigma->0) = -415.13205858
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11178
total energy-change (2. order) :-0.6133519E-01 (-0.9883322E-04)
number of electron 674.0000010 magnetization 0.1815800
augmentation part 200.1895134 magnetization 0.1761699
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.183646 electrons x Angstroem
Tr[quadrupol] -14371.616628
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000987 eV
added-field ion interaction -8.132473 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11725E-01 rms(broyden)= 0.11725E-01
rms(prec ) = 0.13084E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3091
17.1123 9.1709 2.5803 2.4109 1.8627 1.8627 1.4340 1.4340 1.2152 1.2152
1.0530 1.0530 1.0356 1.0356 0.7324 0.7324 0.7123 0.7123 0.6579 0.5692
0.5692 0.4888 0.4546 0.3839 0.3510 0.3263 0.3196 0.3196 0.1660 0.1785
0.1785 0.1821 0.1941 0.1965 0.2972 0.2846 0.2695 0.2399 0.2457 0.2457
0.2489 0.2478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.51885543
Ewald energy TEWEN = 353633.57609086
-Hartree energ DENC = -403571.96650421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.28088945
PAW double counting = 61284.75230836 -59663.00832346
entropy T*S EENTRO = -0.00151720
eigenvalues EBANDS = -2500.29630544
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.19387291 eV
energy without entropy = -415.19235571 energy(sigma->0) = -415.19336717
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10740
total energy-change (2. order) :-0.4385121E-01 (-0.3767553E-04)
number of electron 674.0000010 magnetization 0.1720431
augmentation part 200.1882579 magnetization 0.1431128
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.188425 electrons x Angstroem
Tr[quadrupol] -14371.582257
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001039 eV
added-field ion interaction -7.781955 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92870E-02 rms(broyden)= 0.92867E-02
rms(prec ) = 0.11664E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3191
17.1608 9.6314 2.7963 2.4648 1.9537 1.9537 1.3592 1.3592 1.4121 1.2128
1.2128 1.0622 1.0622 1.0646 0.7447 0.7447 0.7795 0.7795 0.6569 0.5675
0.5675 0.5500 0.4259 0.3924 0.3562 0.1653 0.3421 0.1773 0.1801 0.1813
0.1941 0.1966 0.3170 0.3170 0.3088 0.2954 0.2778 0.2703 0.2454 0.2454
0.2488 0.2463 0.2394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.86932142
Ewald energy TEWEN = 353633.57609086
-Hartree energ DENC = -403571.51082051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.24179196
PAW double counting = 61284.54530211 -59662.79717770
entropy T*S EENTRO = -0.00154266
eigenvalues EBANDS = -2501.11132291
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.23772412 eV
energy without entropy = -415.23618146 energy(sigma->0) = -415.23720990
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10373
total energy-change (2. order) :-0.3015694E-01 (-0.1699729E-04)
number of electron 674.0000010 magnetization 0.0540714
augmentation part 200.1900810 magnetization 0.0237923
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.194451 electrons x Angstroem
Tr[quadrupol] -14371.626058
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001106 eV
added-field ion interaction -7.450658 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81832E-02 rms(broyden)= 0.81830E-02
rms(prec ) = 0.91564E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3563
17.7986 10.3989 2.9485 2.7173 2.2682 2.2682 1.2183 1.2183 1.7100 1.2057
1.2057 1.0466 1.0466 0.7363 0.7363 0.8869 0.8869 0.7550 0.7550 0.6133
0.6133 0.5557 0.5206 0.4316 0.3897 0.1633 0.3534 0.3454 0.1732 0.1821
0.1868 0.1919 0.1961 0.3130 0.3130 0.2979 0.2787 0.2685 0.2685 0.2359
0.2414 0.2414 0.2465 0.2488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.20055093
Ewald energy TEWEN = 353633.57609086
-Hartree energ DENC = -403572.27513019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.21606181
PAW double counting = 61281.62629991 -59659.87891528
entropy T*S EENTRO = -0.00153913
eigenvalues EBANDS = -2500.68193328
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.26788107 eV
energy without entropy = -415.26634193 energy(sigma->0) = -415.26736802
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10431
total energy-change (2. order) :-0.3267610E-01 (-0.1098160E-04)
number of electron 674.0000010 magnetization -0.0264108
augmentation part 200.1883204 magnetization -0.0379592
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.201605 electrons x Angstroem
Tr[quadrupol] -14371.689957
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001189 eV
added-field ion interaction -7.123252 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62999E-02 rms(broyden)= 0.62997E-02
rms(prec ) = 0.76989E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2107
11.1899 7.7288 2.8455 2.8455 3.1593 2.1439 2.1439 1.0121 1.0121 1.1029
1.1029 0.9842 0.9842 0.8208 0.8208 0.6577 0.6577 0.6914 0.5717 0.5128
0.4274 0.4274 0.3867 0.1539 0.3625 0.3313 0.3102 0.3102 0.1716 0.1818
0.1867 0.1925 0.2202 0.2789 0.2695 0.2566 0.2375 0.2434 0.2434 0.2483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.52787342
Ewald energy TEWEN = 353633.57609086
-Hartree energ DENC = -403573.50235899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.19234087
PAW double counting = 61280.17758919 -59658.42357951
entropy T*S EENTRO = -0.00158906
eigenvalues EBANDS = -2499.79755725
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.30055716 eV
energy without entropy = -415.29896810 energy(sigma->0) = -415.30002748
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8626
total energy-change (2. order) :-0.6513374E-02 (-0.4879490E-05)
number of electron 674.0000010 magnetization -0.0416406
augmentation part 200.1886836 magnetization -0.0360447
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.206468 electrons x Angstroem
Tr[quadrupol] -14371.780960
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001247 eV
added-field ion interaction -6.679041 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58908E-02 rms(broyden)= 0.58907E-02
rms(prec ) = 0.60505E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2329
12.2073 7.5927 3.5576 2.8335 2.8335 2.1876 2.1876 1.0004 1.0004 1.1318
1.1318 1.0644 0.9876 0.9057 0.9057 0.6512 0.6512 0.6528 0.5679 0.5679
0.5424 0.4275 0.4275 0.1444 0.3765 0.3531 0.3127 0.3127 0.3147 0.1707
0.1818 0.1911 0.1911 0.2075 0.2771 0.2694 0.2580 0.2382 0.2418 0.2463
0.2450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.97202611
Ewald energy TEWEN = 353633.57609086
-Hartree energ DENC = -403574.95074657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.19100387
PAW double counting = 61278.52209721 -59656.77059872
entropy T*S EENTRO = -0.00157638
eigenvalues EBANDS = -2498.79600023
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.30707054 eV
energy without entropy = -415.30549416 energy(sigma->0) = -415.30654508
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7652
total energy-change (2. order) :-0.3324779E-02 (-0.3048252E-05)
number of electron 674.0000010 magnetization -0.0170415
augmentation part 200.1884449 magnetization -0.0077595
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.210895 electrons x Angstroem
Tr[quadrupol] -14371.407817
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001301 eV
added-field ion interaction -14.373010 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46455E-02 rms(broyden)= 0.46454E-02
rms(prec ) = 0.50750E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2383
12.6084 7.4189 3.9646 2.8089 2.8089 2.1788 2.1788 1.4790 1.0312 1.0312
1.1576 1.1576 0.9326 0.9326 0.6358 0.6358 0.7670 0.7670 0.6228 0.5705
0.5449 0.4255 0.4255 0.4105 0.1413 0.3786 0.3475 0.3182 0.3182 0.3011
0.1707 0.1818 0.1903 0.1903 0.2049 0.2758 0.2682 0.2582 0.2365 0.2418
0.2463 0.2447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.27800322
Ewald energy TEWEN = 353633.57609086
-Hartree energ DENC = -403575.68846059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.19121247
PAW double counting = 61278.53414564 -59656.78729443
entropy T*S EENTRO = -0.00159530
eigenvalues EBANDS = -2490.36313050
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.31039532 eV
energy without entropy = -415.30880002 energy(sigma->0) = -415.30986355
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7302
total energy-change (2. order) :-0.1059598E-02 (-0.2454698E-05)
number of electron 674.0000010 magnetization -0.0197709
augmentation part 200.1889072 magnetization -0.0144194
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.215898 electrons x Angstroem
Tr[quadrupol] -14371.227568
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001364 eV
added-field ion interaction -18.578927 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27755E-02 rms(broyden)= 0.27753E-02
rms(prec ) = 0.39496E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2406
12.8320 7.2304 4.2669 2.8601 2.8601 2.2061 2.0635 1.7623 1.0206 1.0206
1.1587 1.1587 0.9667 0.9667 0.8317 0.8317 0.6285 0.6285 0.6356 0.6356
0.5720 0.5062 0.4302 0.4302 0.1400 0.3777 0.3652 0.1706 0.1817 0.1910
0.1910 0.2025 0.3147 0.3147 0.3238 0.2987 0.2755 0.2682 0.2566 0.2363
0.2418 0.2461 0.2450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.07202375
Ewald energy TEWEN = 353633.57609086
-Hartree energ DENC = -403576.40889357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.19244410
PAW double counting = 61278.99201878 -59657.25353945
entropy T*S EENTRO = -0.00158877
eigenvalues EBANDS = -2485.43064395
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.31145491 eV
energy without entropy = -415.30986615 energy(sigma->0) = -415.31092532
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6602
total energy-change (2. order) :-0.8125600E-03 (-0.8256321E-06)
number of electron 674.0000010 magnetization -0.0124237
augmentation part 200.1890894 magnetization -0.0067343
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.217892 electrons x Angstroem
Tr[quadrupol] -14371.178157
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001389 eV
added-field ion interaction -20.050755 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14005E-02 rms(broyden)= 0.14001E-02
rms(prec ) = 0.15991E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2364
12.8231 6.9525 4.6325 2.9354 2.9354 2.2921 1.9475 1.9475 1.0226 1.0226
1.1635 1.1635 1.0569 1.0569 0.8463 0.8463 0.6428 0.6428 0.6567 0.6567
0.5683 0.5080 0.1015 0.4567 0.4251 0.4251 0.3791 0.3645 0.1694 0.1817
0.1886 0.1886 0.1950 0.3192 0.3192 0.3012 0.3012 0.2754 0.2675 0.2559
0.2356 0.2463 0.2417 0.2432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.60017072
Ewald energy TEWEN = 353633.57609086
-Hartree energ DENC = -403576.87382523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.19277367
PAW double counting = 61278.94373089 -59657.20754117
entropy T*S EENTRO = -0.00158101
eigenvalues EBANDS = -2483.49271952
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.31226747 eV
energy without entropy = -415.31068647 energy(sigma->0) = -415.31174047
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6450
total energy-change (2. order) :-0.4113323E-03 (-0.5831953E-06)
number of electron 674.0000010 magnetization -0.0062206
augmentation part 200.1892552 magnetization -0.0019958
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.219218 electrons x Angstroem
Tr[quadrupol] -14371.197521
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001406 eV
added-field ion interaction -20.172735 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15269E-02 rms(broyden)= 0.15265E-02
rms(prec ) = 0.19756E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1141
9.9264 5.3914 5.3914 1.7378 1.7378 1.8707 1.8707 1.4024 1.0730 1.0730
1.0749 1.0038 1.0038 0.6494 0.6494 0.6528 0.6528 0.6746 0.6746 0.5998
0.0711 0.4352 0.4336 0.3868 0.3632 0.1697 0.1817 0.1926 0.1926 0.3195
0.3195 0.2256 0.3154 0.3034 0.2385 0.2427 0.2464 0.2711 0.2711 0.2751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.47817355
Ewald energy TEWEN = 353633.57609086
-Hartree energ DENC = -403577.43453073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.19369935
PAW double counting = 61278.98494107 -59657.25109335
entropy T*S EENTRO = -0.00157189
eigenvalues EBANDS = -2482.80902099
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.31267881 eV
energy without entropy = -415.31110692 energy(sigma->0) = -415.31215484
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5540
total energy-change (2. order) :-0.3525864E-04 (-0.1743519E-06)
number of electron 674.0000010 magnetization -0.0084207
augmentation part 200.1891446 magnetization -0.0050664
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.219651 electrons x Angstroem
Tr[quadrupol] -14371.198755
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001411 eV
added-field ion interaction -20.212611 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88364E-03 rms(broyden)= 0.88314E-03
rms(prec ) = 0.96333E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1148
10.2689 5.0457 5.0457 1.9030 1.9030 2.0230 2.0230 1.3961 1.3961 1.0577
1.0577 0.6338 0.6338 0.9275 0.9275 0.6829 0.6829 0.7340 0.6728 0.6728
0.6070 0.0765 0.4487 0.4243 0.3877 0.1697 0.1818 0.1924 0.1924 0.3500
0.3220 0.3220 0.3129 0.2998 0.2240 0.2289 0.2398 0.2447 0.2486 0.2752
0.2698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.43829228
Ewald energy TEWEN = 353633.57609086
-Hartree energ DENC = -403577.57624110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.19420964
PAW double counting = 61279.02846558 -59657.29480763
entropy T*S EENTRO = -0.00157852
eigenvalues EBANDS = -2482.62777849
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.31271406 eV
energy without entropy = -415.31113554 energy(sigma->0) = -415.31218789
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4262
total energy-change (2. order) :-0.1391019E-03 (-0.9225605E-07)
number of electron 674.0000010 magnetization -0.0102292
augmentation part 200.1890635 magnetization -0.0067846
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.220348 electrons x Angstroem
Tr[quadrupol] -14371.204257
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001420 eV
added-field ion interaction -20.276726 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79049E-03 rms(broyden)= 0.78992E-03
rms(prec ) = 0.93006E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1138
10.3860 5.0953 5.0953 2.3984 2.0104 1.8438 1.8438 1.4755 1.4755 1.0625
1.0625 0.9351 0.9121 0.9121 0.6372 0.6372 0.6671 0.6671 0.6719 0.6719
0.5924 0.0672 0.4434 0.4434 0.3908 0.3481 0.3481 0.1694 0.1818 0.1922
0.1922 0.2057 0.3181 0.3181 0.3083 0.2279 0.2925 0.2752 0.2702 0.2397
0.2461 0.2469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.37416784
Ewald energy TEWEN = 353633.57609086
-Hartree energ DENC = -403577.78768319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.19439730
PAW double counting = 61278.85344323 -59657.11837418
entropy T*S EENTRO = -0.00158119
eigenvalues EBANDS = -2482.35394715
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.31285317 eV
energy without entropy = -415.31127198 energy(sigma->0) = -415.31232610
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6278
total energy-change (2. order) :-0.1259736E-03 (-0.4099861E-06)
number of electron 674.0000010 magnetization -0.0083367
augmentation part 200.1891350 magnetization -0.0049646
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.216297 electrons x Angstroem
Tr[quadrupol] -14371.871607
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001369 eV
added-field ion interaction -6.997004 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32614E-02 rms(broyden)= 0.32611E-02
rms(prec ) = 0.48421E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1069
10.4033 5.1228 5.1228 2.5080 2.0439 1.8257 1.8257 1.4915 1.4915 1.0788
1.0788 0.9803 0.9803 0.9689 0.6022 0.6022 0.6682 0.6682 0.6747 0.6747
0.6083 0.0348 0.5311 0.4408 0.4408 0.3906 0.1696 0.1816 0.1929 0.1929
0.1978 0.3301 0.3301 0.3283 0.3128 0.3128 0.2262 0.2858 0.2749 0.2696
0.2398 0.2456 0.2456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.65394183
Ewald energy TEWEN = 353633.57609086
-Hartree energ DENC = -403577.94668513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.19443976
PAW double counting = 61278.68876143 -59656.95257595
entropy T*S EENTRO = -0.00156878
eigenvalues EBANDS = -2495.47601647
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.31297914 eV
energy without entropy = -415.31141036 energy(sigma->0) = -415.31245621
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3542
total energy-change (2. order) :-0.6898343E-05 (-0.5818323E-07)
number of electron 674.0000010 magnetization -0.0083367
augmentation part 200.1891350 magnetization -0.0049646
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 -0.215089 electrons x Angstroem
Tr[quadrupol] -14372.198483
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001353 eV
added-field ion interaction -0.540513 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.11044864
Ewald energy TEWEN = 353633.57609086
-Hartree energ DENC = -403577.96890392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.19447701
PAW double counting = 61278.68354950 -59656.94699544
entropy T*S EENTRO = -0.00156881
eigenvalues EBANDS = -2501.91071719
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.31298604 eV
energy without entropy = -415.31141723 energy(sigma->0) = -415.31246310
--------------------------------------------------------------------------------------------------------
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 -73.8198 2 -73.8088 3 -73.8139 4 -73.8233 5 -73.8192
6 -73.8222 7 -73.8185 8 -73.8216 9 -73.8278 10 -73.8091
11 -73.8192 12 -73.8073 13 -73.8240 14 -73.8184 15 -73.8242
16 -73.8144 17 -74.3314 18 -74.3455 19 -74.3269 20 -74.3328
21 -74.3295 22 -74.3412 23 -74.3263 24 -74.3490 25 -74.3340
26 -74.3314 27 -74.3369 28 -74.3301 29 -74.3439 30 -74.3388
31 -74.3385 32 -74.3422 33 -74.3495 34 -74.3300 35 -74.3583
36 -74.3354 37 -74.3288 38 -74.3221 39 -74.3325 40 -74.3340
41 -74.3329 42 -74.3304 43 -74.3369 44 -74.3303 45 -74.3195
46 -74.3331 47 -74.3592 48 -74.3237 49 -73.8229 50 -73.8036
51 -73.8489 52 -73.8182 53 -73.8782 54 -73.7886 55 -73.8313
56 -73.8209 57 -73.8177 58 -73.8154 59 -73.8159 60 -73.8194
61 -73.8254 62 -73.8607 63 -73.7978 64 -73.8190 65 -38.8869
66 -39.7909 67 -39.5840 68 -40.1240 69 -75.4945 70 -76.2160
71 -76.9047 72 -76.8942 73 -95.2821
E-fermi : -0.1674 XC(G=0): -5.1449 alpha+bet : -5.3846
Fermi energy: -0.1674334614
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.4206 1.00000
2 -21.2682 1.00000
3 -20.7924 1.00000
4 -19.1922 1.00000
5 -11.8995 1.00000
6 -9.7653 1.00000
7 -9.1455 1.00000
8 -8.7009 1.00000
9 -8.4017 1.00000
10 -7.9279 1.00000
11 -7.9256 1.00000
12 -7.9243 1.00000
13 -7.9235 1.00000
14 -7.9210 1.00000
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16 -7.5957 1.00000
17 -7.2835 1.00000
18 -7.2403 1.00000
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22 -6.8555 1.00000
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25 -6.8500 1.00000
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27 -6.8345 1.00000
28 -6.8316 1.00000
29 -6.8304 1.00000
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31 -6.8084 1.00000
32 -6.3911 1.00000
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234 -2.2640 1.00000
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240 -2.1783 1.00000
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244 -2.0958 1.00000
245 -2.0906 1.00000
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255 -1.7548 1.00000
256 -1.7360 1.00000
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260 -1.7091 1.00000
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262 -1.7010 1.00000
263 -1.6815 1.00000
264 -1.6801 1.00000
265 -1.6772 1.00000
266 -1.6739 1.00000
267 -1.6714 1.00000
268 -1.6642 1.00000
269 -1.5109 1.00000
270 -1.5046 1.00000
271 -1.5000 1.00000
272 -1.4944 1.00000
273 -1.4933 1.00000
274 -1.4901 1.00000
275 -1.4378 1.00000
276 -1.4353 1.00000
277 -1.4346 1.00000
278 -1.4284 1.00000
279 -1.4211 1.00000
280 -1.3949 1.00000
281 -1.3863 1.00000
282 -1.3804 1.00000
283 -1.3794 1.00000
284 -1.3714 1.00000
285 -1.3597 1.00000
286 -1.3519 1.00000
287 -1.3435 1.00000
288 -1.2466 1.00000
289 -1.2304 1.00000
290 -1.2268 1.00000
291 -1.2219 1.00000
292 -1.2171 1.00000
293 -1.2111 1.00000
294 -1.2051 1.00000
295 -1.1121 1.00000
296 -1.1083 1.00000
297 -1.1050 1.00000
298 -0.9326 1.00000
299 -0.9244 1.00000
300 -0.9018 1.00000
301 -0.7074 1.00000
302 -0.7029 1.00000
303 -0.6998 1.00000
304 -0.6991 1.00000
305 -0.6960 1.00000
306 -0.6947 1.00000
307 -0.6350 1.00000
308 -0.6310 1.00000
309 -0.5537 1.00000
310 -0.5087 1.00000
311 -0.5044 1.00000
312 -0.5012 1.00000
313 -0.4981 1.00000
314 -0.4867 1.00000
315 -0.4501 1.00000
316 -0.3865 1.00000
317 -0.3762 1.00000
318 -0.3517 1.00000
319 -0.3002 1.00056
320 -0.2981 1.00069
321 -0.2964 1.00080
322 -0.1937 0.88331
323 -0.1805 0.71254
324 -0.1367 0.07358
325 -0.1356 0.06419
326 -0.1319 0.03642
327 -0.1291 0.01893
328 -0.1264 0.00482
329 -0.1244 -0.00387
330 -0.1215 -0.01465
331 -0.1209 -0.01646
332 -0.1197 -0.01978
333 -0.1118 -0.03318
334 -0.1095 -0.03472
335 -0.1041 -0.03519
336 -0.0657 -0.00712
337 -0.0650 -0.00683
338 -0.0616 -0.00538
339 0.0869 -0.00000
340 0.0908 -0.00000
341 0.0990 -0.00000
342 0.1070 -0.00000
343 0.1120 -0.00000
344 0.1131 -0.00000
345 0.1157 -0.00000
346 0.1188 -0.00000
347 0.1305 -0.00000
348 0.1338 -0.00000
349 0.1369 -0.00000
350 0.1379 -0.00000
351 0.1415 -0.00000
352 0.1433 -0.00000
353 0.2157 -0.00000
354 0.4194 -0.00000
355 0.4218 -0.00000
356 0.4231 -0.00000
357 0.4459 -0.00000
358 0.4467 -0.00000
359 0.4482 -0.00000
360 0.5015 -0.00000
361 0.7470 -0.00000
362 0.7851 -0.00000
363 0.8171 -0.00000
364 1.0088 -0.00000
365 1.9007 0.00000
366 1.9025 0.00000
367 1.9034 0.00000
368 1.9039 0.00000
369 1.9054 0.00000
370 1.9063 0.00000
371 2.1796 0.00000
372 2.1928 0.00000
373 2.2068 0.00000
374 2.2121 0.00000
375 2.2217 0.00000
376 2.2285 0.00000
377 2.2443 0.00000
378 2.2632 0.00000
379 2.3461 0.00000
380 2.4291 0.00000
381 2.4341 0.00000
382 2.4424 0.00000
383 2.4434 0.00000
384 2.4537 0.00000
385 2.4952 0.00000
386 2.5672 0.00000
387 2.5745 0.00000
388 2.5815 0.00000
389 2.9106 0.00000
390 2.9133 0.00000
391 2.9262 0.00000
392 3.5069 0.00000
393 3.5359 0.00000
394 3.5464 0.00000
395 3.5639 0.00000
396 3.5824 0.00000
397 3.6163 0.00000
398 4.2166 0.00000
399 4.3761 0.00000
400 4.4763 0.00000
401 4.5212 0.00000
402 4.5299 0.00000
403 4.6004 0.00000
404 4.6171 0.00000
405 4.7225 0.00000
406 5.1698 0.00000
407 5.2918 0.00000
408 5.3670 0.00000
409 5.3916 0.00000
410 5.4187 0.00000
411 5.4361 0.00000
412 5.4544 0.00000
413 5.4785 0.00000
414 5.5194 0.00000
415 5.8118 0.00000
416 5.8565 0.00000
417 5.8648 0.00000
418 5.8975 0.00000
419 5.9639 0.00000
420 5.9785 0.00000
421 5.9930 0.00000
422 6.0635 0.00000
423 6.1841 0.00000
424 6.2057 0.00000
425 6.3377 0.00000
426 6.3635 0.00000
427 6.4166 0.00000
428 6.4470 0.00000
429 6.4562 0.00000
430 6.5344 0.00000
431 6.6192 0.00000
432 6.6836 0.00000
433 6.7520 0.00000
434 6.7921 0.00000
435 6.7946 0.00000
436 6.8812 0.00000
437 6.9819 0.00000
438 7.0468 0.00000
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440 7.1925 0.00000
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442 7.2342 0.00000
443 7.2784 0.00000
444 7.3041 0.00000
445 7.3392 0.00000
446 7.3791 0.00000
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448 7.4531 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -23.4205 1.00000
2 -21.2682 1.00000
3 -20.7923 1.00000
4 -19.1922 1.00000
5 -11.8995 1.00000
6 -9.5224 1.00000
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8 -8.8395 1.00000
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10 -8.2295 1.00000
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soft charge-density along one line, spin component 1
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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) -37.70932
E6 (eV) : -19.9394
E8 (eV) : -17.7699
% 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 389194.45458388479.52087************ -435.19468 -178.88597 -1.84202
Hartree399460.75423398943.40853************ -286.47402 -164.14727 32.69422
E(xc) -2990.36974 -2990.91597 -3008.85007 -0.62081 -0.18289 -0.17290
Local ************************806707.04665 701.94781 343.06606 -39.11133
n-local 308.70983 302.74194 240.69973 0.35662 2.24644 1.75092
augment 3335.83448 3338.09840 3449.81517 0.65601 -1.04723 -0.25429
Kinetic 9857.69268 9873.56765 10147.19947 20.11810 -1.99963 6.75497
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.67975 -39.60780 -26.68522 0.02017 0.00829 -0.00788
-------------------------------------------------------------------------------------
Total -65.99494 -65.55382 -4.53149 0.80921 -0.94221 -0.18831
in kB -34.18914 -33.96062 -2.34757 0.41922 -0.48812 -0.09755
external pressure = -23.50 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
11.086898910 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000
5.543449090 9.601536320 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412180 0.000000000 0.000000000 0.034420550
length of vectors
11.086898910 11.086898913 29.052412180 0.104149999 0.104149999 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.248E+01 -.377E+01 -.765E+03 -.251E+01 0.374E+01 0.764E+03 0.294E-01 0.349E-01 0.416E+00 0.395E-02 -.202E-02 0.259E+00
0.258E+01 0.136E+02 -.779E+03 -.256E+01 -.136E+02 0.778E+03 -.157E-01 0.128E-01 0.370E+00 0.218E-02 0.199E-04 0.258E+00
-.396E+01 -.568E+01 -.781E+03 0.395E+01 0.567E+01 0.781E+03 0.104E-01 0.999E-02 0.400E+00 0.729E-03 0.457E-02 0.258E+00
0.255E+01 0.612E+01 -.781E+03 -.255E+01 -.614E+01 0.781E+03 0.490E-03 0.166E-01 0.388E+00 -.477E-02 0.192E-02 0.259E+00
0.700E+01 -.603E+01 -.773E+03 -.699E+01 0.609E+01 0.773E+03 -.186E-01 -.716E-01 0.403E+00 0.705E-02 0.371E-02 0.257E+00
-.154E+02 -.741E+01 -.747E+03 0.154E+02 0.739E+01 0.746E+03 -.261E-01 0.272E-01 0.399E+00 -.504E-03 -.804E-03 0.261E+00
-.808E+01 0.140E+02 -.742E+03 0.817E+01 -.140E+02 0.742E+03 -.103E+00 0.235E-01 0.450E+00 0.832E-03 -.563E-02 0.261E+00
-.223E+01 -.811E+01 -.720E+03 0.221E+01 0.811E+01 0.719E+03 0.217E-01 -.154E-01 0.319E+00 -.553E-02 0.412E-02 0.263E+00
-.934E+01 0.534E+01 -.771E+03 0.933E+01 -.540E+01 0.770E+03 -.522E-02 0.917E-01 0.409E+00 0.309E-02 -.909E-02 0.258E+00
-.661E+01 -.153E+02 -.756E+03 0.662E+01 0.154E+02 0.755E+03 0.659E-02 -.102E+00 0.448E+00 -.738E-02 0.727E-02 0.260E+00
-.182E+01 -.137E+01 -.786E+03 0.180E+01 0.138E+01 0.786E+03 0.203E-01 -.889E-02 0.372E+00 -.304E-02 -.193E-02 0.257E+00
0.381E+01 -.188E+02 -.773E+03 -.381E+01 0.187E+02 0.773E+03 0.300E-02 0.853E-01 0.213E+00 -.404E-03 0.577E-02 0.258E+00
-.317E+01 0.611E+01 -.783E+03 0.318E+01 -.610E+01 0.783E+03 -.187E-01 -.388E-02 0.373E+00 0.566E-02 -.398E-02 0.256E+00
0.114E+02 0.589E+02 -.243E+04 -.114E+02 -.594E+02 0.242E+04 -.567E-01 0.509E+00 0.140E+01 -.417E-02 -.823E-03 0.884E-01
0.255E+02 0.583E+02 -.260E+04 -.255E+02 -.585E+02 0.260E+04 0.197E-02 0.185E+00 0.953E+00 -.228E-02 0.103E-02 0.843E-01
0.672E+02 0.559E+02 -.250E+04 -.677E+02 -.568E+02 0.250E+04 0.534E+00 0.838E+00 0.221E+01 0.520E-03 -.109E-02 0.881E-01
-.100E+02 0.656E+02 -.258E+04 0.100E+02 -.657E+02 0.258E+04 -.236E-01 0.704E-01 0.837E+00 0.150E-02 -.240E-02 0.828E-01
0.226E+02 -.812E+02 -.246E+04 -.223E+02 0.820E+02 0.245E+04 -.332E+00 -.852E+00 0.230E+01 -.150E-02 0.338E-02 0.854E-01
0.121E+02 -.242E+02 -.262E+04 -.121E+02 0.243E+02 0.262E+04 0.636E-01 -.821E-01 0.875E+00 0.518E-02 0.455E-03 0.811E-01
0.517E+02 -.273E+02 -.257E+04 -.521E+02 0.275E+02 0.257E+04 0.382E+00 -.233E+00 0.120E+01 0.567E-02 0.379E-03 0.888E-01
0.853E+01 0.700E+01 -.264E+04 -.855E+01 -.698E+01 0.264E+04 0.197E-01 -.221E-01 0.957E+00 0.220E-02 0.321E-02 0.849E-01
0.111E+02 0.170E+02 -.264E+04 -.112E+02 -.172E+02 0.264E+04 0.494E-01 0.117E+00 0.952E+00 -.171E-02 -.117E-02 0.822E-01
-.193E+01 0.120E+02 -.261E+04 0.182E+01 -.120E+02 0.261E+04 0.992E-01 0.195E-01 0.974E+00 0.313E-02 -.520E-02 0.847E-01
-.272E+02 0.189E+02 -.263E+04 0.272E+02 -.189E+02 0.263E+04 0.962E-02 0.426E-01 0.923E+00 0.250E-02 -.514E-02 0.803E-01
-.766E+02 0.228E+02 -.252E+04 0.768E+02 -.229E+02 0.252E+04 -.176E+00 0.128E+00 0.629E+00 0.511E-03 -.445E-02 0.857E-01
-.135E+02 -.234E+02 -.263E+04 0.135E+02 0.235E+02 0.263E+04 -.403E-01 -.566E-01 0.956E+00 -.342E-02 0.515E-02 0.853E-01
-.447E+02 -.818E+02 -.246E+04 0.450E+02 0.819E+02 0.246E+04 -.344E+00 -.470E-01 0.509E+00 -.510E-02 0.328E-02 0.899E-01
-.662E+01 -.520E+02 -.262E+04 0.669E+01 0.522E+02 0.262E+04 -.590E-01 -.165E+00 0.958E+00 -.396E-02 0.277E-02 0.810E-01
-.363E+02 -.289E+02 -.261E+04 0.363E+02 0.290E+02 0.261E+04 -.433E-01 -.467E-01 0.951E+00 0.965E-03 0.646E-03 0.869E-01
-.132E+02 0.301E+02 -.232E+03 0.129E+02 -.298E+02 0.231E+03 0.740E+00 -.676E+00 0.372E+01 -.106E-03 0.198E-04 -.673E-02
-.489E+02 -.330E+02 -.240E+03 0.544E+02 0.359E+02 0.232E+03 -.356E+01 -.187E+01 0.709E+01 -.246E-03 0.226E-03 -.556E-02
-.318E+02 0.357E+02 -.314E+03 0.392E+02 -.394E+02 0.318E+03 -.690E+01 0.379E+01 -.300E+01 -.902E-03 0.513E-03 -.712E-02
0.216E+02 -.931E+02 -.332E+03 -.219E+02 0.102E+03 0.335E+03 0.279E+00 -.805E+01 -.290E+01 0.531E-05 -.673E-03 -.716E-02
-.511E+02 -.146E+03 -.170E+04 0.274E+02 0.144E+03 0.171E+04 0.216E+02 0.144E+01 -.152E+02 -.183E-02 0.315E-03 -.395E-01
0.171E+03 -.367E+01 -.181E+04 -.202E+03 -.176E+02 0.179E+04 0.307E+02 0.211E+02 0.229E+02 0.287E-03 0.119E-02 -.415E-01
-.208E+03 0.243E+03 -.165E+04 0.235E+03 -.269E+03 0.166E+04 -.279E+02 0.257E+02 -.612E+01 -.749E-03 0.182E-03 -.411E-01
0.264E+03 -.163E+01 -.166E+04 -.315E+03 0.706E+01 0.166E+04 0.499E+02 -.668E+01 -.197E+01 -.449E-04 0.435E-03 -.441E-01
-.162E+03 -.579E+02 -.175E+04 0.164E+03 0.665E+02 0.176E+04 -.196E+00 -.719E+01 -.162E+02 -.102E-02 0.219E-03 -.433E-01
-----------------------------------------------------------------------------------------------
-.646E+02 -.279E+02 0.292E+00 -.853E-13 -.995E-13 -.409E-11 0.646E+02 0.279E+02 -.108E+02 -.444E-02 0.265E-02 0.105E+02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00132 6.36626 0.02037 0.002546 -0.003556 -0.003858
9.61817 8.76683 0.01580 0.004048 -0.002050 0.004394
8.23221 6.36711 0.02133 -0.001317 -0.001984 -0.019083
6.84421 8.76715 0.02769 -0.000284 -0.002178 -0.008117
12.38614 3.96471 0.02141 0.005070 -0.001482 -0.003945
11.00338 1.56240 0.03082 0.001398 -0.000706 -0.000314
9.61764 3.96473 0.02390 -0.000742 -0.002321 -0.012819
2.68841 1.56496 0.02061 -0.000830 0.003585 -0.001157
15.15948 8.76658 0.03200 0.004021 -0.002051 -0.001138
13.77137 6.36775 0.01717 0.004263 -0.002540 -0.004589
12.38663 8.76611 0.02275 0.003365 -0.000407 0.005640
5.45850 6.36687 0.01762 0.002586 -0.004649 -0.009664
8.23053 1.56239 0.02702 0.001140 0.002074 -0.002461
6.84662 3.96361 0.02130 -0.002476 0.000967 -0.006223
5.45954 1.56318 0.02580 0.001953 -0.001247 -0.007269
4.07280 3.96395 0.01710 0.003377 0.001662 -0.013176
12.38712 7.16129 2.31786 0.002592 -0.002373 -0.003954
11.00313 4.75755 2.31871 -0.003602 -0.000734 -0.009380
9.61815 7.16432 2.31497 -0.004873 -0.001092 -0.005783
13.77276 4.76006 2.30717 0.007341 0.001126 0.004334
11.00309 9.56065 2.32342 -0.001193 0.000714 0.001984
4.07671 2.36095 2.31939 -0.005312 -0.001932 -0.017899
8.23471 9.56555 2.31496 -0.004066 -0.003007 -0.000463
12.39228 2.35667 2.32171 0.000732 0.005492 0.003485
8.23213 4.75990 2.31319 -0.004092 0.004070 -0.006170
6.84298 7.16115 2.31474 0.005365 -0.000490 0.000190
5.45845 4.75828 2.30725 0.000605 0.007215 -0.001340
15.15967 7.15907 2.31766 0.003771 -0.001173 -0.000587
9.61895 2.35490 2.32205 -0.000987 0.003914 -0.000553
13.77254 9.56040 2.32703 0.005041 -0.000063 -0.002868
6.84542 2.35867 2.32228 -0.000705 -0.000381 -0.008210
16.54666 9.55455 2.33556 0.002283 -0.003521 -0.000223
5.46126 3.15194 4.57419 -0.010296 -0.000762 -0.032012
4.06809 5.55188 4.55372 0.008472 0.005653 0.005100
2.68212 3.15142 4.57230 0.006198 0.004773 0.002687
12.38329 5.55024 4.56928 0.001287 0.001273 -0.012499
6.84570 0.75555 4.58734 0.003645 0.004934 -0.009506
11.00148 7.95633 4.58176 0.002460 0.001502 -0.013347
4.07249 0.75831 4.58234 -0.001244 -0.005115 -0.011225
13.77347 7.96172 4.57742 -0.001730 -0.006386 -0.003794
9.62153 5.55280 4.56727 -0.016995 0.004599 0.008953
8.24124 3.15008 4.57110 -0.015037 0.011875 0.007912
6.84513 5.55560 4.55685 0.000480 -0.008175 0.022694
11.00508 3.14462 4.58014 -0.012551 0.018302 -0.002832
8.23019 7.97094 4.56373 0.004774 -0.032505 0.015548
1.29952 0.75414 4.58749 -0.000576 -0.002982 -0.015686
5.45883 7.94986 4.59314 -0.000259 -0.010614 -0.001333
9.61866 0.75125 4.59166 -0.005202 0.004051 -0.008638
6.84805 3.93588 6.84263 0.006737 0.003157 0.013054
5.45419 1.54181 6.88567 0.016100 0.021401 -0.018807
4.04900 3.93755 6.83972 0.037874 -0.009475 -0.019376
8.23061 1.54576 6.88939 -0.002097 0.018260 -0.003375
5.45420 6.34661 6.85282 -0.000943 -0.023302 0.001024
15.15303 8.75301 6.89324 0.001089 0.000156 -0.011688
13.75333 6.35784 6.84135 -0.003037 -0.000161 -0.001564
12.38396 8.75379 6.88717 -0.001882 0.009316 -0.015040
2.67862 1.54417 6.88560 0.004462 -0.001074 -0.019655
12.37791 3.94858 6.87822 -0.009482 0.002373 -0.018588
10.99851 1.54735 6.89430 -0.009763 0.010694 -0.025534
9.62419 3.94697 6.87621 -0.042941 -0.003343 0.000477
9.61618 8.75694 6.88172 -0.009130 -0.017043 -0.025354
8.24453 6.36871 6.83023 -0.033396 0.005874 -0.056327
6.84612 8.75676 6.88711 0.000709 -0.018560 -0.028409
11.00176 6.35423 6.87990 -0.015575 -0.011034 -0.030311
8.35278 3.60751 9.57414 0.355288 -0.378582 2.647185
8.16632 5.37652 8.77509 1.898405 1.007904 -1.233785
5.53397 4.86229 9.57959 0.500473 0.055066 0.227127
4.72115 6.18324 9.56180 -0.002155 0.403218 0.283473
7.72069 5.14725 9.58909 -2.215453 -0.445992 1.647262
4.73000 5.27903 9.22331 -0.528081 -0.168757 -0.425017
8.63437 3.34631 10.67490 -1.329614 -0.597067 -1.422844
6.32008 4.57202 11.42489 -0.588326 -1.253590 0.410033
7.75567 4.45295 11.42933 1.976297 1.409256 -1.694769
-----------------------------------------------------------------------------------
total drift: -0.000444 -0.000077 0.005110
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -453.0223012788 eV
energy without entropy= -453.0207324700 energy(sigma->0) = -453.02177834
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.203 7.792
2 0.375 0.214 7.203 7.791
3 0.375 0.214 7.203 7.792
4 0.375 0.214 7.202 7.792
5 0.375 0.214 7.203 7.792
6 0.376 0.214 7.203 7.793
7 0.375 0.214 7.203 7.793
8 0.375 0.214 7.203 7.792
9 0.376 0.215 7.202 7.792
10 0.374 0.213 7.204 7.792
11 0.375 0.214 7.202 7.792
12 0.375 0.213 7.204 7.792
13 0.375 0.214 7.203 7.792
14 0.375 0.214 7.203 7.792
15 0.375 0.215 7.202 7.792
16 0.375 0.214 7.203 7.792
17 0.365 0.273 7.198 7.836
18 0.366 0.273 7.197 7.836
19 0.365 0.273 7.198 7.836
20 0.365 0.274 7.198 7.838
21 0.365 0.273 7.198 7.836
22 0.366 0.274 7.198 7.837
23 0.365 0.273 7.199 7.837
24 0.366 0.274 7.196 7.836
25 0.366 0.273 7.198 7.837
26 0.365 0.273 7.198 7.837
27 0.366 0.274 7.198 7.838
28 0.365 0.273 7.198 7.837
29 0.365 0.273 7.197 7.835
30 0.365 0.273 7.197 7.836
31 0.366 0.273 7.198 7.837
32 0.365 0.273 7.197 7.835
33 0.366 0.275 7.195 7.836
34 0.366 0.274 7.199 7.839
35 0.366 0.275 7.194 7.835
36 0.366 0.273 7.198 7.836
37 0.365 0.272 7.197 7.834
38 0.365 0.271 7.198 7.834
39 0.365 0.273 7.197 7.835
40 0.365 0.273 7.197 7.835
41 0.366 0.273 7.198 7.836
42 0.366 0.273 7.198 7.836
43 0.366 0.274 7.197 7.837
44 0.366 0.273 7.198 7.837
45 0.366 0.273 7.201 7.839
46 0.365 0.273 7.197 7.836
47 0.365 0.274 7.191 7.831
48 0.365 0.273 7.198 7.836
49 0.372 0.214 7.214 7.801
50 0.375 0.214 7.204 7.792
51 0.367 0.212 7.209 7.789
52 0.375 0.215 7.202 7.792
53 0.362 0.215 7.205 7.783
54 0.374 0.213 7.205 7.793
55 0.376 0.215 7.208 7.799
56 0.376 0.215 7.201 7.792
57 0.375 0.215 7.202 7.791
58 0.375 0.214 7.203 7.792
59 0.375 0.214 7.201 7.790
60 0.376 0.217 7.207 7.800
61 0.376 0.215 7.201 7.792
62 0.381 0.224 7.214 7.818
63 0.374 0.213 7.204 7.791
64 0.375 0.215 7.202 7.792
65 0.914 0.489 0.246 1.649
66 1.201 0.765 0.374 2.341
67 1.166 0.664 0.359 2.189
68 1.189 0.643 0.361 2.193
69 0.151 0.633 0.000 0.784
70 0.147 0.642 0.000 0.789
71 0.153 0.623 0.000 0.776
72 0.155 0.625 0.000 0.780
73 0.531 0.666 0.092 1.289
--------------------------------------------------
tot 29.29 21.36 462.28 512.92
magnetization (x)
# of ion s p d tot
------------------------------------------
1 -0.000 0.000 -0.000 -0.000
2 -0.000 0.000 -0.000 -0.000
3 -0.000 0.000 -0.000 -0.000
4 -0.000 0.000 -0.000 -0.000
5 -0.000 0.000 -0.000 -0.000
6 0.000 0.000 -0.000 -0.000
7 -0.000 0.000 -0.000 -0.000
8 -0.000 0.000 -0.000 -0.000
9 0.000 0.000 -0.000 -0.000
10 -0.000 0.000 -0.000 -0.000
11 0.000 0.000 -0.000 -0.000
12 -0.000 0.000 -0.000 -0.000
13 -0.000 0.000 -0.000 -0.000
14 -0.000 0.000 -0.000 -0.000
15 -0.000 0.000 -0.000 -0.000
16 -0.000 0.000 -0.000 -0.000
17 0.000 0.000 -0.000 -0.000
18 0.000 0.000 -0.000 -0.000
19 -0.000 0.000 -0.000 -0.000
20 -0.000 0.000 -0.000 -0.000
21 0.000 0.000 -0.000 -0.000
22 0.000 0.000 -0.000 -0.000
23 0.000 0.000 -0.000 -0.000
24 0.000 0.000 -0.000 -0.000
25 -0.000 0.000 -0.000 -0.000
26 -0.000 0.000 -0.000 -0.000
27 -0.000 0.000 -0.000 -0.000
28 0.000 0.000 -0.000 -0.000
29 0.000 0.000 -0.000 -0.000
30 0.000 0.000 -0.000 -0.000
31 0.000 0.000 -0.000 -0.000
32 0.000 0.000 -0.000 -0.000
33 0.000 0.000 -0.000 -0.000
34 0.000 0.000 -0.000 -0.000
35 0.000 0.000 -0.000 -0.000
36 0.000 0.000 -0.000 -0.000
37 0.000 0.000 -0.000 -0.000
38 0.000 0.000 -0.000 -0.000
39 0.000 0.000 -0.000 -0.000
40 0.000 0.000 -0.000 -0.000
41 0.000 0.000 -0.000 -0.000
42 0.000 0.000 -0.000 -0.000
43 0.000 0.000 -0.000 -0.000
44 0.000 0.000 -0.000 -0.000
45 0.000 0.000 -0.000 -0.000
46 0.000 0.000 -0.000 -0.000
47 0.000 0.000 -0.000 -0.000
48 0.000 0.000 -0.000 -0.000
49 0.000 0.000 -0.000 -0.000
50 0.000 0.000 -0.000 -0.000
51 0.000 0.000 -0.000 -0.000
52 0.000 0.000 -0.000 -0.000
53 -0.000 0.000 -0.000 -0.000
54 0.000 0.000 -0.000 -0.000
55 0.000 0.000 -0.000 -0.000
56 0.000 0.000 -0.000 -0.000
57 0.000 0.000 -0.000 -0.000
58 0.000 0.000 -0.000 -0.000
59 0.000 0.000 -0.000 -0.000
60 0.000 0.000 -0.000 -0.000
61 0.000 0.000 -0.000 -0.000
62 0.000 0.000 -0.000 -0.000
63 0.000 0.000 -0.000 -0.000
64 0.000 0.000 -0.000 -0.000
65 0.000 0.000 -0.000 0.000
66 0.000 0.000 -0.000 0.000
67 0.000 -0.000 -0.000 0.000
68 0.000 -0.000 -0.000 0.000
69 -0.000 -0.000 0.000 -0.000
70 -0.000 -0.000 0.000 -0.000
71 -0.000 -0.000 0.000 -0.000
72 -0.000 0.000 0.000 0.000
73 -0.000 0.000 0.000 -0.000
--------------------------------------------------
tot 0.00 0.00 -0.01 -0.01
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 6320.012
User time (sec): 5094.621
System time (sec): 1225.390
Elapsed time (sec): 6324.820
Maximum memory used (kb): 213984.
Average memory used (kb): N/A
Minor page faults: 418217
Major page faults: 8
Voluntary context switches: 3416