./iterations/neb1_max2_image03_iter8_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 2024.09.26 23:37:34
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.661 0.663 0.001- 3 2.77 10 2.77 2 2.77 11 2.77 7 2.77 5 2.77 19 2.79 17 2.80
18 2.80
2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80
21 2.81
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 26 2.79 19 2.80
25 2.80
4 0.161 0.913 0.001- 6 2.77 12 2.77 8 2.77 9 2.77 3 2.77 2 2.77 26 2.79 23 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 2.80
32 2.81
7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 3 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 28 2.80
17 2.80
11 0.661 0.913 0.001- 2 2.77 10 2.77 15 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 10 2.77 16 2.77 3 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 29 2.80 31 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 8 2.77 13 2.77 14 2.77 16 2.77 22 2.80 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- 19 2.77 36 2.77 40 2.77 21 2.77 30 2.77 38 2.77 28 2.77 20 2.77
18 2.77 1 2.80 10 2.80 11 2.80
18 0.745 0.496 0.080- 41 2.75 36 2.76 20 2.77 25 2.77 29 2.77 17 2.77 24 2.77 19 2.78
44 2.78 5 2.80 7 2.80 1 2.80
19 0.495 0.746 0.080- 45 2.76 41 2.77 21 2.77 17 2.77 23 2.77 38 2.77 25 2.78 26 2.78
18 2.78 1 2.79 3 2.80 2 2.80
20 0.994 0.496 0.079- 34 2.75 18 2.77 36 2.77 24 2.77 28 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 30 2.77 17 2.77 39 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 2.76 27 2.77 31 2.77 23 2.77 39 2.77 24 2.77 21 2.77
20 2.77 15 2.80 8 2.80 16 2.81
23 0.245 0.996 0.080- 45 2.75 24 2.76 21 2.77 22 2.77 19 2.77 39 2.77 32 2.78 26 2.78
46 2.78 4 2.79 8 2.80 2 2.80
24 0.995 0.246 0.080- 35 2.76 44 2.76 23 2.76 20 2.77 22 2.77 18 2.77 29 2.77 46 2.77
32 2.78 6 2.80 8 2.80 5 2.81
25 0.495 0.496 0.080- 43 2.75 41 2.76 18 2.77 42 2.77 31 2.77 27 2.77 26 2.77 29 2.78
19 2.78 7 2.79 14 2.79 3 2.80
26 0.244 0.746 0.080- 43 2.76 45 2.76 32 2.77 28 2.77 27 2.77 25 2.77 19 2.78 23 2.78
47 2.78 4 2.79 3 2.79 12 2.80
27 0.245 0.496 0.079- 43 2.76 34 2.76 22 2.77 31 2.77 20 2.77 28 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 17 2.77 30 2.77 27 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 31 2.77 24 2.77 25 2.78
48 2.78 6 2.79 13 2.80 7 2.81
30 0.744 0.996 0.080- 40 2.76 37 2.77 21 2.77 31 2.77 29 2.77 17 2.77 28 2.77 48 2.77
32 2.77 9 2.80 13 2.80 11 2.80
31 0.495 0.246 0.080- 42 2.76 33 2.76 22 2.77 30 2.77 27 2.77 21 2.77 25 2.77 29 2.77
37 2.78 13 2.80 15 2.80 14 2.81
32 0.995 0.995 0.080- 46 2.76 47 2.77 48 2.77 26 2.77 28 2.77 29 2.77 30 2.77 23 2.78
24 2.78 9 2.80 4 2.80 6 2.81
33 0.329 0.329 0.158- 49 2.76 22 2.76 31 2.76 37 2.77 39 2.77 43 2.77 34 2.78 35 2.78
42 2.78 27 2.78 51 2.79 50 2.82
34 0.078 0.578 0.157- 20 2.75 28 2.75 27 2.76 35 2.77 36 2.77 33 2.78 47 2.78 40 2.78
43 2.78 53 2.79 51 2.80 55 2.80
35 0.078 0.328 0.157- 24 2.76 44 2.76 22 2.76 51 2.77 46 2.77 39 2.77 36 2.77 34 2.77
33 2.78 20 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 2.78 40 2.78 58 2.81 64 2.81
37 0.578 0.079 0.158- 40 2.77 33 2.77 30 2.77 21 2.77 39 2.77 38 2.77 42 2.77 48 2.77
31 2.78 52 2.80 50 2.80 56 2.80
38 0.578 0.829 0.158- 21 2.77 41 2.77 17 2.77 45 2.77 37 2.77 19 2.77 40 2.77 39 2.77
36 2.78 64 2.80 61 2.80 56 2.80
39 0.328 0.079 0.158- 45 2.76 35 2.77 33 2.77 21 2.77 22 2.77 37 2.77 46 2.77 23 2.77
38 2.77 50 2.80 61 2.80 57 2.81
40 0.828 0.829 0.158- 30 2.76 48 2.77 37 2.77 17 2.77 28 2.77 47 2.77 38 2.77 55 2.78
34 2.78 36 2.78 54 2.81 56 2.81
41 0.579 0.578 0.157- 18 2.75 36 2.76 62 2.76 25 2.76 19 2.77 38 2.77 42 2.77 43 2.78
44 2.78 45 2.79 60 2.80 64 2.81
42 0.579 0.328 0.157- 29 2.75 31 2.76 48 2.77 44 2.77 37 2.77 25 2.77 41 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 2.75 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 2.79 49 2.80
44 0.829 0.327 0.158- 46 2.76 24 2.76 35 2.76 29 2.76 48 2.77 42 2.77 36 2.77 18 2.78
41 2.78 60 2.79 58 2.80 59 2.81
45 0.327 0.831 0.157- 23 2.75 46 2.76 39 2.76 19 2.76 62 2.76 26 2.76 47 2.77 38 2.77
43 2.78 41 2.79 61 2.82 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 47 2.77 24 2.77
23 2.78 57 2.80 63 2.80 59 2.81
47 0.078 0.829 0.158- 53 2.76 32 2.77 48 2.77 43 2.77 45 2.77 40 2.77 46 2.77 34 2.78
28 2.78 26 2.78 63 2.80 54 2.81
48 0.828 0.078 0.158- 40 2.77 42 2.77 44 2.77 32 2.77 46 2.77 47 2.77 30 2.77 37 2.77
29 2.78 52 2.80 59 2.80 54 2.80
49 0.412 0.410 0.235- 66 2.70 33 2.76 52 2.77 50 2.77 42 2.78 60 2.79 53 2.79 51 2.80
43 2.80 62 2.81
50 0.412 0.161 0.237- 61 2.75 56 2.76 49 2.77 57 2.77 52 2.78 51 2.78 39 2.80 37 2.80
33 2.82
51 0.160 0.411 0.236- 58 2.76 57 2.76 35 2.77 55 2.78 50 2.78 33 2.79 53 2.79 49 2.80
34 2.80
52 0.662 0.161 0.237- 54 2.76 49 2.77 56 2.77 59 2.77 50 2.78 60 2.78 48 2.80 37 2.80
42 2.82
53 0.161 0.662 0.235- 47 2.76 54 2.77 63 2.78 49 2.79 55 2.79 51 2.79 62 2.79 34 2.79
43 2.79
54 0.911 0.912 0.237- 52 2.76 59 2.77 56 2.77 53 2.77 55 2.77 63 2.78 48 2.80 47 2.81
40 2.81
55 0.910 0.662 0.236- 64 2.75 56 2.76 54 2.77 36 2.77 58 2.78 40 2.78 51 2.78 53 2.79
34 2.80
56 0.661 0.912 0.237- 55 2.76 50 2.76 52 2.77 61 2.77 64 2.77 54 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 2.77 58 2.78 46 2.80 39 2.81
35 2.82
58 0.911 0.411 0.237- 60 2.75 51 2.76 59 2.77 64 2.77 57 2.78 55 2.78 44 2.80 35 2.81
36 2.81
59 0.912 0.161 0.237- 60 2.76 63 2.76 57 2.77 52 2.77 54 2.77 58 2.77 48 2.80 46 2.81
44 2.81
60 0.663 0.411 0.236- 58 2.75 66 2.76 59 2.76 64 2.77 52 2.78 49 2.79 44 2.79 62 2.80
42 2.80 41 2.80
61 0.411 0.912 0.237- 62 2.75 50 2.75 57 2.77 56 2.77 63 2.77 64 2.77 39 2.80 38 2.80
45 2.82
62 0.412 0.664 0.235- 66 2.10 61 2.75 64 2.75 45 2.76 41 2.76 63 2.76 43 2.79 53 2.79
60 2.80 49 2.81
63 0.161 0.912 0.237- 57 2.76 62 2.76 59 2.76 61 2.77 53 2.78 54 2.78 46 2.80 47 2.80
45 2.82
64 0.661 0.662 0.237- 55 2.75 62 2.75 56 2.77 60 2.77 58 2.77 61 2.77 38 2.80 36 2.81
41 2.81
65 0.556 0.385 0.324- 69 1.39 71 1.48 66 1.87
66 0.454 0.564 0.299- 69 1.11 65 1.87 62 2.10 49 2.70 60 2.76
67 0.250 0.503 0.329- 70 1.00 68 1.59
68 0.103 0.643 0.328- 70 0.99 67 1.59
69 0.437 0.514 0.330- 66 1.11 65 1.39
70 0.151 0.544 0.318- 68 0.99 67 1.00
71 0.608 0.359 0.372- 65 1.48
72 0.319 0.494 0.393-
73 0.475 0.444 0.401-
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
11.086899000 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449160 9.601536380 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412000 0.000000000 0.000000000 0.034420550
length of vectors
11.086899000 11.086899000 29.052412000 0.104149999 0.104149999 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660789430 0.663083300 0.000689840
0.411017010 0.913072710 0.000515780
0.410998000 0.663154050 0.000713110
0.160801060 0.913134320 0.000898730
0.910772980 0.412946220 0.000734920
0.911158890 0.162741360 0.001041330
0.661071030 0.412937200 0.000803310
0.161071150 0.163013020 0.000739860
0.910823110 0.913055410 0.001033540
0.910552520 0.663206110 0.000573090
0.660789990 0.912979390 0.000747590
0.160786480 0.663139620 0.000566110
0.661057770 0.162695320 0.000911370
0.411186460 0.412800270 0.000695760
0.411050590 0.162828650 0.000912670
0.160971880 0.412834220 0.000629480
0.744397820 0.745894260 0.079778460
0.744792830 0.495559810 0.079781400
0.494535270 0.746188440 0.079655070
0.994426280 0.495801960 0.079429440
0.494652050 0.995774050 0.079950610
0.244897620 0.246041940 0.079949260
0.244664550 0.996347200 0.079658160
0.995121630 0.245572700 0.079922580
0.494739740 0.495736160 0.079557290
0.244327130 0.745901860 0.079571390
0.244642400 0.495592130 0.079389960
0.994518760 0.745694000 0.079700680
0.744989850 0.245338680 0.079885340
0.744387890 0.995774080 0.080071200
0.494631830 0.245742550 0.079940040
0.994853090 0.995327950 0.080304500
0.328535540 0.328517410 0.157592620
0.077807290 0.578368780 0.156728690
0.077971970 0.328375310 0.157483450
0.827978880 0.578156730 0.157305160
0.578086900 0.078745040 0.157908400
0.577998160 0.828771860 0.157715120
0.327888450 0.079136770 0.157767500
0.827742480 0.829366880 0.157527340
0.578815150 0.578461820 0.157128430
0.579392500 0.328120960 0.157248960
0.328177870 0.578886300 0.156687810
0.829204020 0.327469300 0.157571680
0.327117970 0.830567870 0.156980380
0.078002030 0.078798040 0.157912270
0.078207010 0.828501510 0.157889870
0.828487290 0.078402850 0.158012160
0.412379040 0.410329290 0.235305110
0.411641820 0.160623750 0.237078700
0.159774360 0.410798920 0.235664390
0.661968510 0.161059920 0.237037850
0.161284410 0.661904180 0.235487980
0.910976930 0.911847520 0.237233460
0.909509410 0.662449910 0.235514330
0.661211590 0.911846600 0.237079640
0.161211340 0.161092610 0.237081190
0.910970490 0.411443690 0.236797920
0.911593710 0.161272450 0.237314890
0.663130180 0.411285480 0.236294210
0.411347070 0.912379300 0.236909180
0.411915510 0.664390010 0.234631480
0.161441510 0.912344860 0.237040990
0.661495920 0.662031150 0.236855090
0.556487590 0.384841480 0.323767900
0.454040890 0.564060010 0.298875590
0.249835470 0.503194770 0.328968170
0.103012020 0.643274850 0.328070190
0.437462540 0.513908330 0.329545500
0.150762510 0.544361820 0.318389740
0.607761480 0.358502120 0.371881510
0.318791700 0.494447290 0.393349750
0.475267540 0.444072770 0.401394930
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065515 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716666 0.034716666 0.034420550
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970587
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
11.086899000 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449160 9.601536380 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412000 0.000000000 0.000000000 0.034420550
length of vectors
11.086899000 11.086899000 29.052412000 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)
0.66078943 0.66308330 0.00068984
0.41101701 0.91307271 0.00051578
0.41099800 0.66315405 0.00071311
0.16080106 0.91313432 0.00089873
0.91077298 0.41294622 0.00073492
0.91115889 0.16274136 0.00104133
0.66107103 0.41293720 0.00080331
0.16107115 0.16301302 0.00073986
0.91082311 0.91305541 0.00103354
0.91055252 0.66320611 0.00057309
0.66078999 0.91297939 0.00074759
0.16078648 0.66313962 0.00056611
0.66105777 0.16269532 0.00091137
0.41118646 0.41280027 0.00069576
0.41105059 0.16282865 0.00091267
0.16097188 0.41283422 0.00062948
0.74439782 0.74589426 0.07977846
0.74479283 0.49555981 0.07978140
0.49453527 0.74618844 0.07965507
0.99442628 0.49580196 0.07942944
0.49465205 0.99577405 0.07995061
0.24489762 0.24604194 0.07994926
0.24466455 0.99634720 0.07965816
0.99512163 0.24557270 0.07992258
0.49473974 0.49573616 0.07955729
0.24432713 0.74590186 0.07957139
0.24464240 0.49559213 0.07938996
0.99451876 0.74569400 0.07970068
0.74498985 0.24533868 0.07988534
0.74438789 0.99577408 0.08007120
0.49463183 0.24574255 0.07994004
0.99485309 0.99532795 0.08030450
0.32853554 0.32851741 0.15759262
0.07780729 0.57836878 0.15672869
0.07797197 0.32837531 0.15748345
0.82797888 0.57815673 0.15730516
0.57808690 0.07874504 0.15790840
0.57799816 0.82877186 0.15771512
0.32788845 0.07913677 0.15776750
0.82774248 0.82936688 0.15752734
0.57881515 0.57846182 0.15712843
0.57939250 0.32812096 0.15724896
0.32817787 0.57888630 0.15668781
0.82920402 0.32746930 0.15757168
0.32711797 0.83056787 0.15698038
0.07800203 0.07879804 0.15791227
0.07820701 0.82850151 0.15788987
0.82848729 0.07840285 0.15801216
0.41237904 0.41032929 0.23530511
0.41164182 0.16062375 0.23707870
0.15977436 0.41079892 0.23566439
0.66196851 0.16105992 0.23703785
0.16128441 0.66190418 0.23548798
0.91097693 0.91184752 0.23723346
0.90950941 0.66244991 0.23551433
0.66121159 0.91184660 0.23707964
0.16121134 0.16109261 0.23708119
0.91097049 0.41144369 0.23679792
0.91159371 0.16127245 0.23731489
0.66313018 0.41128548 0.23629421
0.41134707 0.91237930 0.23690918
0.41191551 0.66439001 0.23463148
0.16144151 0.91234486 0.23704099
0.66149592 0.66203115 0.23685509
0.55648759 0.38484148 0.32376790
0.45404089 0.56406001 0.29887559
0.24983547 0.50319477 0.32896817
0.10301202 0.64327485 0.32807019
0.43746254 0.51390833 0.32954550
0.15076251 0.54436182 0.31838974
0.60776148 0.35850212 0.37188151
0.31879170 0.49444729 0.39334975
0.47526754 0.44407277 0.40139493
position of ions in cartesian coordinates (Angst):
11.00187423 6.36661843 0.02004152
9.61847622 8.76690084 0.01498465
8.23285408 6.36729774 0.02071757
6.84469879 8.76749239 0.02611027
12.38679442 3.96491815 0.02135120
11.00407504 1.56256709 0.03025315
9.61832412 3.96483155 0.02333809
2.68943396 1.56517544 0.02149472
15.15968007 8.76673474 0.03002683
13.77165318 6.36779759 0.01664965
12.38716671 8.76600483 0.02171929
5.45870423 6.36715919 0.01644686
8.23097396 1.56212503 0.02647750
6.84712006 3.96351681 0.02021351
5.45990872 1.56340521 0.02651526
4.07320449 3.96384278 0.01828791
12.38789036 7.16173087 2.31775669
11.00455349 4.75813554 2.31784210
9.61932027 7.16455545 2.31417191
13.77355669 4.76046056 2.30761682
11.00418014 9.56096077 2.32275806
4.07907616 2.36238064 2.32271884
8.23577120 9.56646389 2.31426168
12.39413278 2.35787521 2.32194372
8.23321773 4.75982878 2.31133117
6.84369925 7.16180384 2.31174081
5.45961536 4.75844587 2.30646983
15.15984582 7.15980807 2.31549699
9.61964972 2.35562826 2.32086181
13.77297634 9.56096106 2.32626149
6.84619447 2.35950603 2.32245098
16.54738562 9.55667752 2.33303942
5.46355991 3.15427186 4.57844572
4.06879949 5.55322888 4.55334647
2.68479919 3.15290749 4.57527407
12.38470066 5.55119288 4.57009432
6.84571020 0.75607337 4.58761990
11.00246189 7.95748316 4.58200464
4.07395679 0.75983458 4.58352641
13.77465041 7.96319627 4.57654918
9.62393880 5.55412221 4.56495989
8.24258799 3.15046533 4.56846157
6.84750167 5.55819787 4.55215881
11.00861064 3.14420840 4.57783737
8.23093466 7.97472762 4.56065868
1.30161356 0.75658225 4.58773233
5.45982922 7.95488739 4.58708155
9.61997712 0.75278782 4.59063437
6.84664432 3.93979161 6.83618100
5.45424087 1.54223478 6.88770807
4.04864512 3.94430078 6.84661895
8.23200549 1.54642268 6.88652128
5.45737613 6.35529706 6.84149382
15.15468958 8.75513714 6.89220422
13.75589637 6.36053691 6.84225935
12.38556138 8.75512830 6.88773538
2.68034254 1.54673656 6.88778041
12.38065499 3.95049156 6.87955073
11.00075302 1.54846330 6.89456996
9.63199748 3.94897250 6.86491674
9.61829168 8.76024304 6.88278310
8.24987790 6.37916485 6.81661043
6.84742306 8.75991236 6.88661250
11.00387448 6.35651617 6.88121166
8.30307088 3.69506947 9.40623842
8.16074348 5.41584271 8.68305678
5.55933525 4.83144289 9.55731881
4.70804529 6.17642687 9.53123032
7.69892770 4.93430953 9.57409164
4.68913080 5.22670982 9.24998990
8.72552842 3.44217115 10.80405484
6.27535479 4.74745364 11.42775900
7.73093804 4.26378086 11.66149088
--------------------------------------------------------------------------------------------------------
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 : 8984
total energy-change (2. order) : 0.4216379E+04 (-0.2537011E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem
Tr[quadrupol] -14396.057307
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005118 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65742148
Ewald energy TEWEN = 353129.41111609
-Hartree energ DENC = -403639.26912589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.65783237
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00237307
eigenvalues EBANDS = 2486.11695726
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4216.37913140 eV
energy without entropy = 4216.37675832 energy(sigma->0) = 4216.37834037
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11008
total energy-change (2. order) :-0.4317786E+04 (-0.3912039E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem
Tr[quadrupol] -14396.057307
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005118 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65742148
Ewald energy TEWEN = 353129.41111609
-Hartree energ DENC = -403639.26912589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.65783237
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00213494
eigenvalues EBANDS = -1831.66863903
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.40670302 eV
energy without entropy = -101.40883796 energy(sigma->0) = -101.40741467
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10296
total energy-change (2. order) :-0.3237102E+03 (-0.3018869E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem
Tr[quadrupol] -14396.057307
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005118 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65742148
Ewald energy TEWEN = 353129.41111609
-Hartree energ DENC = -403639.26912589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.65783237
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01088573
eigenvalues EBANDS = -2155.38759218
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.11690539 eV
energy without entropy = -425.12779112 energy(sigma->0) = -425.12053397
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10728
total energy-change (2. order) :-0.8660781E+01 (-0.8549903E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem
Tr[quadrupol] -14396.057307
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005118 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65742148
Ewald energy TEWEN = 353129.41111609
-Hartree energ DENC = -403639.26912589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.65783237
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01078336
eigenvalues EBANDS = -2164.04827065
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.77768623 eV
energy without entropy = -433.78846959 energy(sigma->0) = -433.78128068
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11112
total energy-change (2. order) :-0.3013195E+00 (-0.3005521E+00)
number of electron 674.0000009 magnetization 69.8526519
augmentation part 188.0823206 magnetization 53.7720214
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem
Tr[quadrupol] -14396.057307
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005118 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96737E+01 rms(broyden)= 0.96733E+01
rms(prec ) = 0.97576E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65742148
Ewald energy TEWEN = 353129.41111609
-Hartree energ DENC = -403639.26912589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.65783237
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01063388
eigenvalues EBANDS = -2164.34944067
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.07900572 eV
energy without entropy = -434.08963960 energy(sigma->0) = -434.08255035
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9661
total energy-change (2. order) : 0.3867823E+02 (-0.1077191E+02)
number of electron 674.0000010 magnetization 67.9401990
augmentation part 200.5406903 magnetization 51.7607430
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 1.151249 electrons x Angstroem
Tr[quadrupol] -14381.682975
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.038774 eV
added-field ion interaction 13.109400 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80563E+01 rms(broyden)= 0.80550E+01
rms(prec ) = 0.90002E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7154
0.7154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.72292994
Ewald energy TEWEN = 353129.41111609
-Hartree energ DENC = -402754.09088236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.19054619
PAW double counting = 51792.49197181 -50084.55430244
entropy T*S EENTRO = 0.00434092
eigenvalues EBANDS = -2938.52713134
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.40077787 eV
energy without entropy = -395.40511880 energy(sigma->0) = -395.40222485
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11463
total energy-change (2. order) :-0.4360093E+03 (-0.4138611E+02)
number of electron 674.0000008 magnetization 66.6860895
augmentation part 181.4587964 magnetization 48.2260513
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -7.112565 electrons x Angstroem
Tr[quadrupol] -14395.715617
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.479980 eV
added-field ion interaction -271.982555 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14966E+02 rms(broyden)= 0.14965E+02
rms(prec ) = 0.20732E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4771
0.8393 0.1149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1080.18976929
Ewald energy TEWEN = 353129.41111609
-Hartree energ DENC = -403605.02772468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.19117978
PAW double counting = 54385.03576250 -52697.21854650
entropy T*S EENTRO = -0.00707270
eigenvalues EBANDS = -2206.93515858
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -831.41004149 eV
energy without entropy = -831.40296879 energy(sigma->0) = -831.40768392
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9981
total energy-change (2. order) : 0.3546747E+03 (-0.9807122E+01)
number of electron 674.0000009 magnetization 63.0578707
augmentation part 194.2797252 magnetization 51.9044292
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.471770 electrons x Angstroem
Tr[quadrupol] -14402.806038
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006511 eV
added-field ion interaction 13.817611 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86801E+01 rms(broyden)= 0.86798E+01
rms(prec ) = 0.97645E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5604
1.2418 0.2997 0.1397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.46340345
Ewald energy TEWEN = 353129.41111609
-Hartree energ DENC = -403508.36890315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.82946944
PAW double counting = 55885.93279194 -54218.34577811
entropy T*S EENTRO = 0.00622349
eigenvalues EBANDS = -2214.61426856
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.73531211 eV
energy without entropy = -476.74153560 energy(sigma->0) = -476.73738661
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10274
total energy-change (2. order) : 0.4985939E+02 (-0.7005118E+01)
number of electron 674.0000009 magnetization 59.3500679
augmentation part 199.9691409 magnetization 49.5651312
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -1.040319 electrons x Angstroem
Tr[quadrupol] -14377.541480
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.031662 eV
added-field ion interaction -36.677585 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64536E+01 rms(broyden)= 0.64533E+01
rms(prec ) = 0.88861E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7282
1.8669 0.6432 0.2911 0.1115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1316.94305722
Ewald energy TEWEN = 353129.41111609
-Hartree energ DENC = -402741.90028200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.06146971
PAW double counting = 59405.55621209 -57776.19099595
entropy T*S EENTRO = 0.00348580
eigenvalues EBANDS = -2849.71061689
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.87592063 eV
energy without entropy = -426.87940642 energy(sigma->0) = -426.87708256
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10296
total energy-change (2. order) : 0.5811431E+02 (-0.3192878E+01)
number of electron 674.0000009 magnetization 57.4733868
augmentation part 199.8277064 magnetization 43.2760390
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -1.858145 electrons x Angstroem
Tr[quadrupol] -14408.981534
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.101010 eV
added-field ion interaction -48.878943 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28159E+01 rms(broyden)= 0.28156E+01
rms(prec ) = 0.35163E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7167
1.9152 0.6378 0.6378 0.2800 0.1130
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1304.67235138
Ewald energy TEWEN = 353129.41111609
-Hartree energ DENC = -403454.41018518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.70275149
PAW double counting = 61126.58342626 -59501.64884301
entropy T*S EENTRO = -0.01828287
eigenvalues EBANDS = -2069.00458124
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -368.76161377 eV
energy without entropy = -368.74333090 energy(sigma->0) = -368.75551948
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10282
total energy-change (2. order) : 0.2779811E+01 (-0.1754647E+01)
number of electron 674.0000009 magnetization 56.0429372
augmentation part 201.0730122 magnetization 41.2928365
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.762303 electrons x Angstroem
Tr[quadrupol] -14405.288766
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017000 eV
added-field ion interaction -29.150244 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27039E+01 rms(broyden)= 0.27032E+01
rms(prec ) = 0.29131E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6853
2.0876 0.6229 0.6229 0.1130 0.2644 0.4012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.48505900
Ewald energy TEWEN = 353129.41111609
-Hartree energ DENC = -403342.30069886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.19538410
PAW double counting = 61298.65143374 -59676.48254372
entropy T*S EENTRO = 0.00103201
eigenvalues EBANDS = -2193.89321891
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -365.98180325 eV
energy without entropy = -365.98283526 energy(sigma->0) = -365.98214726
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10217
total energy-change (2. order) :-0.6534169E+00 (-0.5424324E+00)
number of electron 674.0000010 magnetization 54.7499337
augmentation part 201.2609050 magnetization 38.3614519
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.159775 electrons x Angstroem
Tr[quadrupol] -14403.838556
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000747 eV
added-field ion interaction 7.539895 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22072E+01 rms(broyden)= 0.22070E+01
rms(prec ) = 0.28473E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6620
2.1532 0.6192 0.6192 0.5228 0.1130 0.2835 0.3228
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.19145218
Ewald energy TEWEN = 353129.41111609
-Hartree energ DENC = -403292.52492659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34157796
PAW double counting = 61580.09266093 -59961.27752516
entropy T*S EENTRO = 0.00106041
eigenvalues EBANDS = -2276.82126927
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -366.63522014 eV
energy without entropy = -366.63628055 energy(sigma->0) = -366.63557361
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10260
total energy-change (2. order) :-0.3086525E+01 (-0.3168469E+00)
number of electron 674.0000009 magnetization 53.6514031
augmentation part 201.0325850 magnetization 38.4001806
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.595040 electrons x Angstroem
Tr[quadrupol] -14398.153706
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010358 eV
added-field ion interaction 24.529562 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16524E+01 rms(broyden)= 0.16523E+01
rms(prec ) = 0.18752E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6582
2.0456 0.6962 0.6962 0.5593 0.5593 0.1130 0.2889 0.3075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.17150750
Ewald energy TEWEN = 353129.41111609
-Hartree energ DENC = -403192.52627256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.93867123
PAW double counting = 61685.91548759 -60068.98423700
entropy T*S EENTRO = -0.01365272
eigenvalues EBANDS = -2391.58499854
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.72174510 eV
energy without entropy = -369.70809238 energy(sigma->0) = -369.71719419
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10054
total energy-change (2. order) :-0.1325582E+01 (-0.1387807E+00)
number of electron 674.0000009 magnetization 52.6060756
augmentation part 200.8727965 magnetization 37.0288817
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.547398 electrons x Angstroem
Tr[quadrupol] -14395.415551
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008766 eV
added-field ion interaction 17.665884 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12164E+01 rms(broyden)= 0.12164E+01
rms(prec ) = 0.13176E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6417
1.9689 0.7975 0.7975 0.6201 0.6201 0.1130 0.2811 0.2887 0.2887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.30942129
Ewald energy TEWEN = 353129.41111609
-Hartree energ DENC = -403155.05224559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.19677765
PAW double counting = 61413.56489309 -59793.68339629
entropy T*S EENTRO = -0.00640092
eigenvalues EBANDS = -2424.73812620
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.04732759 eV
energy without entropy = -371.04092667 energy(sigma->0) = -371.04519395
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10256
total energy-change (2. order) :-0.3570637E+01 (-0.9864095E-01)
number of electron 674.0000009 magnetization 49.0289385
augmentation part 200.7640398 magnetization 33.4924460
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.499778 electrons x Angstroem
Tr[quadrupol] -14394.840630
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007307 eV
added-field ion interaction 29.549395 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10585E+01 rms(broyden)= 0.10584E+01
rms(prec ) = 0.11091E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6878
1.8873 1.1980 1.1980 0.5740 0.5740 0.4733 0.1130 0.3787 0.2797 0.2023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1383.19439106
Ewald energy TEWEN = 353129.41111609
-Hartree energ DENC = -403136.26266762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.12060996
PAW double counting = 61278.74389130 -59657.37866156
entropy T*S EENTRO = -0.00851552
eigenvalues EBANDS = -2457.38876179
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.61796476 eV
energy without entropy = -374.60944925 energy(sigma->0) = -374.61512626
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11933
total energy-change (2. order) :-0.1053794E+02 (-0.2894051E+00)
number of electron 674.0000009 magnetization 46.9795175
augmentation part 200.5442347 magnetization 32.0907305
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.693182 electrons x Angstroem
Tr[quadrupol] -14391.020361
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014057 eV
added-field ion interaction 49.257214 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13471E+01 rms(broyden)= 0.13470E+01
rms(prec ) = 0.16062E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7076
1.6781 1.6781 1.1802 0.6302 0.6302 0.6990 0.1130 0.3432 0.3432 0.2850
0.2033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1402.89546056
Ewald energy TEWEN = 353129.41111609
-Hartree energ DENC = -403070.65175179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.22724089
PAW double counting = 61234.44571568 -59613.09601605
entropy T*S EENTRO = -0.01958214
eigenvalues EBANDS = -2546.31872206
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.15590551 eV
energy without entropy = -385.13632337 energy(sigma->0) = -385.14937813
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10950
total energy-change (2. order) :-0.2463166E+01 (-0.1318254E+00)
number of electron 674.0000009 magnetization 45.6154603
augmentation part 200.3437096 magnetization 30.9320724
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.633230 electrons x Angstroem
Tr[quadrupol] -14391.862214
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011731 eV
added-field ion interaction 46.886411 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11408E+01 rms(broyden)= 0.11408E+01
rms(prec ) = 0.13892E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7027
1.8654 1.8654 0.8926 0.8926 0.6658 0.6658 0.1130 0.3510 0.3510 0.2941
0.2782 0.1980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1400.52698431
Ewald energy TEWEN = 353129.41111609
-Hartree energ DENC = -403101.02598960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.07111070
PAW double counting = 61223.69963028 -59601.77472044
entropy T*S EENTRO = -0.01478232
eigenvalues EBANDS = -2515.46305352
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.61907119 eV
energy without entropy = -387.60428887 energy(sigma->0) = -387.61414375
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10535
total energy-change (2. order) :-0.1882139E+01 (-0.6966483E-01)
number of electron 674.0000009 magnetization 44.1696099
augmentation part 200.1595295 magnetization 29.9539132
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.537672 electrons x Angstroem
Tr[quadrupol] -14393.772991
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008457 eV
added-field ion interaction 41.415156 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74596E+00 rms(broyden)= 0.74595E+00
rms(prec ) = 0.84826E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7052
2.0024 2.0024 0.8781 0.8781 0.6995 0.6995 0.1130 0.4065 0.4065 0.3699
0.2837 0.2306 0.1978
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1395.05900244
Ewald energy TEWEN = 353129.41111609
-Hartree energ DENC = -403146.38956482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.56807200
PAW double counting = 61184.99881158 -59562.29912727
entropy T*S EENTRO = -0.00844235
eigenvalues EBANDS = -2465.79171158
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.50121061 eV
energy without entropy = -389.49276825 energy(sigma->0) = -389.49839649
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10630
total energy-change (2. order) :-0.2419626E+01 (-0.3677076E-01)
number of electron 674.0000009 magnetization 42.8477409
augmentation part 200.1553686 magnetization 29.1917541
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.544889 electrons x Angstroem
Tr[quadrupol] -14394.429506
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008686 eV
added-field ion interaction 40.345301 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61123E+00 rms(broyden)= 0.61122E+00
rms(prec ) = 0.65170E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6919
2.0634 2.0634 0.8229 0.8229 0.7378 0.7378 0.4793 0.4793 0.1130 0.3321
0.3321 0.2782 0.2268 0.1979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1393.98891820
Ewald energy TEWEN = 353129.41111609
-Hartree energ DENC = -403159.59053333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.59571178
PAW double counting = 61142.87196817 -59520.11335265
entropy T*S EENTRO = -0.01560288
eigenvalues EBANDS = -2452.01969521
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.92083653 eV
energy without entropy = -391.90523365 energy(sigma->0) = -391.91563557
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10583
total energy-change (2. order) :-0.1625210E+01 (-0.2167003E-01)
number of electron 674.0000009 magnetization 39.3230506
augmentation part 200.2010856 magnetization 26.1228919
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.570618 electrons x Angstroem
Tr[quadrupol] -14394.181244
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009526 eV
added-field ion interaction 40.547849 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59640E+00 rms(broyden)= 0.59639E+00
rms(prec ) = 0.63848E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7337
2.2066 2.2066 1.0434 1.0434 0.7201 0.7201 0.6363 0.6363 0.1130 0.3643
0.3643 0.2800 0.2665 0.2079 0.1972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1394.19062734
Ewald energy TEWEN = 353129.41111609
-Hartree energ DENC = -403152.32048485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.31221723
PAW double counting = 61110.43913710 -59487.91529232
entropy T*S EENTRO = -0.01658225
eigenvalues EBANDS = -2459.59741858
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.54604693 eV
energy without entropy = -393.52946469 energy(sigma->0) = -393.54051952
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12321
total energy-change (2. order) :-0.3537157E+01 (-0.1012968E+00)
number of electron 674.0000009 magnetization 35.2586464
augmentation part 200.2756411 magnetization 23.3982646
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.529260 electrons x Angstroem
Tr[quadrupol] -14393.655441
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008195 eV
added-field ion interaction 34.450764 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69460E+00 rms(broyden)= 0.69460E+00
rms(prec ) = 0.79133E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7766
2.6775 2.1897 1.3058 1.3058 0.6636 0.6636 0.7059 0.7059 0.1130 0.4030
0.4030 0.3535 0.2820 0.2529 0.2045 0.1964
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1388.09487228
Ewald energy TEWEN = 353129.41111609
-Hartree energ DENC = -403144.30636809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.84415869
PAW double counting = 61041.40793779 -59419.14000199
entropy T*S EENTRO = -0.00811041
eigenvalues EBANDS = -2462.33744203
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.08320435 eV
energy without entropy = -397.07509394 energy(sigma->0) = -397.08050088
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12665
total energy-change (2. order) :-0.3540774E+01 (-0.1248666E+00)
number of electron 674.0000009 magnetization 30.8934388
augmentation part 200.1983354 magnetization 20.3083850
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.393213 electrons x Angstroem
Tr[quadrupol] -14394.669377
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004523 eV
added-field ion interaction 23.248750 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64274E+00 rms(broyden)= 0.64273E+00
rms(prec ) = 0.74857E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8380
3.7710 2.1322 1.4683 1.4683 0.6981 0.6981 0.6733 0.6733 0.4713 0.4713
0.1130 0.3640 0.3076 0.2851 0.2502 0.2037 0.1970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.89653011
Ewald energy TEWEN = 353129.41111609
-Hartree energ DENC = -403170.28549227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.33259302
PAW double counting = 60967.68842083 -59345.05120832
entropy T*S EENTRO = -0.01128188
eigenvalues EBANDS = -2426.55528970
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.62397883 eV
energy without entropy = -400.61269694 energy(sigma->0) = -400.62021820
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12847
total energy-change (2. order) :-0.3956409E+01 (-0.1335355E+00)
number of electron 674.0000009 magnetization 27.8167470
augmentation part 199.9857185 magnetization 18.9285673
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.198613 electrons x Angstroem
Tr[quadrupol] -14396.848518
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001154 eV
added-field ion interaction 9.965258 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58550E+00 rms(broyden)= 0.58549E+00
rms(prec ) = 0.66715E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8567
4.2762 2.2151 1.5601 1.5601 0.7179 0.7179 0.6609 0.6609 0.5222 0.5222
0.1130 0.3534 0.3534 0.2863 0.2674 0.2340 0.2026 0.1965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.61640791
Ewald energy TEWEN = 353129.41111609
-Hartree energ DENC = -403216.73776767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.28921582
PAW double counting = 60887.74466335 -59264.39578724
entropy T*S EENTRO = -0.02216082
eigenvalues EBANDS = -2368.43670867
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.58038793 eV
energy without entropy = -404.55822711 energy(sigma->0) = -404.57300099
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11994
total energy-change (2. order) :-0.2408223E+01 (-0.6059830E-01)
number of electron 674.0000009 magnetization 24.8260601
augmentation part 199.8652009 magnetization 17.3474733
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.046487 electrons x Angstroem
Tr[quadrupol] -14398.390644
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000063 eV
added-field ion interaction 1.916357 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59275E+00 rms(broyden)= 0.59274E+00
rms(prec ) = 0.67674E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8588
4.5432 2.3273 1.6498 1.6498 0.7361 0.7361 0.6545 0.6545 0.5684 0.5684
0.1130 0.3537 0.3537 0.3017 0.2769 0.2373 0.2064 0.1932 0.1932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.56859729
Ewald energy TEWEN = 353129.41111609
-Hartree energ DENC = -403243.32082373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.33975774
PAW double counting = 60827.10630761 -59203.37591841
entropy T*S EENTRO = -0.02710639
eigenvalues EBANDS = -2334.64117488
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.98861138 eV
energy without entropy = -406.96150499 energy(sigma->0) = -406.97957591
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11774
total energy-change (2. order) :-0.1637525E+01 (-0.4289977E-01)
number of electron 674.0000009 magnetization 24.3220988
augmentation part 199.8077063 magnetization 18.3006529
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.109096 electrons x Angstroem
Tr[quadrupol] -14399.870941
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000348 eV
added-field ion interaction -4.171809 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63809E+00 rms(broyden)= 0.63808E+00
rms(prec ) = 0.74066E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8203
4.5402 2.3033 1.6271 1.6271 0.7332 0.7332 0.6596 0.6596 0.5714 0.5714
0.1130 0.3602 0.3602 0.3021 0.2788 0.2424 0.2054 0.1932 0.1932 0.1312
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.48014632
Ewald energy TEWEN = 353129.41111609
-Hartree energ DENC = -403261.82689245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.00421931
PAW double counting = 60767.07533841 -59143.09588443
entropy T*S EENTRO = -0.02504997
eigenvalues EBANDS = -2310.59976275
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.62613616 eV
energy without entropy = -408.60108619 energy(sigma->0) = -408.61778617
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10592
total energy-change (2. order) : 0.4509766E-01 (-0.2685316E-02)
number of electron 674.0000009 magnetization 25.8874803
augmentation part 199.8004233 magnetization 20.1173255
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.133787 electrons x Angstroem
Tr[quadrupol] -14400.136492
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000524 eV
added-field ion interaction -4.716826 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63914E+00 rms(broyden)= 0.63914E+00
rms(prec ) = 0.74386E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8460
4.6005 2.2762 1.5850 1.5850 1.1273 0.7307 0.7307 0.6857 0.6857 0.6109
0.6109 0.1130 0.3729 0.3729 0.3215 0.2787 0.2536 0.2536 0.2022 0.1976
0.1715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.93495378
Ewald energy TEWEN = 353129.41111609
-Hartree energ DENC = -403264.10267078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.08551754
PAW double counting = 60758.37462675 -59134.36980214
entropy T*S EENTRO = -0.02427542
eigenvalues EBANDS = -2307.84113763
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.58103851 eV
energy without entropy = -408.55676308 energy(sigma->0) = -408.57294670
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10635
total energy-change (2. order) : 0.5903641E+00 (-0.4644921E-02)
number of electron 674.0000009 magnetization 26.6608147
augmentation part 199.6956753 magnetization 19.7680038
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.105764 electrons x Angstroem
Tr[quadrupol] -14399.545928
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000327 eV
added-field ion interaction -3.728811 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67706E+00 rms(broyden)= 0.67696E+00
rms(prec ) = 0.81431E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8299
4.6046 2.3067 1.4198 1.5873 1.5873 0.7357 0.7357 0.6797 0.6797 0.6189
0.6189 0.3727 0.3727 0.1130 0.3224 0.2768 0.2546 0.2546 0.2017 0.1982
0.1584 0.1584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.92316547
Ewald energy TEWEN = 353129.41111609
-Hartree energ DENC = -403260.92859856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.69069909
PAW double counting = 60779.81264615 -59155.86380931
entropy T*S EENTRO = -0.02973797
eigenvalues EBANDS = -2311.95678870
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.99067443 eV
energy without entropy = -407.96093646 energy(sigma->0) = -407.98076178
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10307
total energy-change (2. order) : 0.4363231E+00 (-0.1504826E-02)
number of electron 674.0000009 magnetization 30.1023491
augmentation part 199.8330351 magnetization 22.9628524
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.063849 electrons x Angstroem
Tr[quadrupol] -14399.010431
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000119 eV
added-field ion interaction -2.251078 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64051E+00 rms(broyden)= 0.64045E+00
rms(prec ) = 0.76871E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0008
5.7067 4.2110 2.2958 1.5729 1.5729 0.7966 0.7966 0.6926 0.6926 0.6955
0.6955 0.4666 0.4666 0.1130 0.3482 0.3482 0.2786 0.2669 0.2469 0.2035
0.1966 0.1840 0.1712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.40110589
Ewald energy TEWEN = 353129.41111609
-Hartree energ DENC = -403250.85195415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.13030659
PAW double counting = 60780.37394570 -59156.43209581
entropy T*S EENTRO = -0.02519742
eigenvalues EBANDS = -2323.51221156
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.55435136 eV
energy without entropy = -407.52915393 energy(sigma->0) = -407.54595222
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15228
total energy-change (2. order) :-0.4688729E+00 (-0.2762784E-01)
number of electron 674.0000009 magnetization 33.6503402
augmentation part 199.4806742 magnetization 23.4626545
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.113108 electrons x Angstroem
Tr[quadrupol] -14398.717388
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000374 eV
added-field ion interaction -3.987738 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77277E+00 rms(broyden)= 0.77189E+00
rms(prec ) = 0.93086E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0528
5.8641 5.8003 2.3368 1.6028 1.6028 0.8443 0.8443 0.6893 0.6893 0.6688
0.6688 0.5108 0.5108 0.1130 0.3601 0.3601 0.2936 0.2807 0.2596 0.2461
0.2022 0.1972 0.1746 0.1479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.66419175
Ewald energy TEWEN = 353129.41111609
-Hartree energ DENC = -403257.33385283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.27544181
PAW double counting = 60802.15181812 -59178.28374509
entropy T*S EENTRO = -0.00865592
eigenvalues EBANDS = -2315.85017151
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.02322428 eV
energy without entropy = -408.01456836 energy(sigma->0) = -408.02033898
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14411
total energy-change (2. order) : 0.9054936E+00 (-0.1592280E-01)
number of electron 674.0000009 magnetization 33.0448906
augmentation part 199.6407818 magnetization 21.8437245
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.010213 electrons x Angstroem
Tr[quadrupol] -14397.401911
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction 0.360075 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76164E+00 rms(broyden)= 0.76159E+00
rms(prec ) = 0.85323E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0020
5.9607 5.4292 2.3337 1.6026 1.6026 0.8390 0.8390 0.6897 0.6897 0.6682
0.6682 0.5282 0.4936 0.3621 0.3621 0.1130 0.2953 0.2803 0.2592 0.2459
0.2023 0.1972 0.0631 0.1747 0.1511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.01237525
Ewald energy TEWEN = 353129.41111609
-Hartree energ DENC = -403231.32264291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.34041845
PAW double counting = 60820.71576656 -59196.97412802
entropy T*S EENTRO = -0.00667834
eigenvalues EBANDS = -2346.24459112
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.11773073 eV
energy without entropy = -407.11105240 energy(sigma->0) = -407.11550462
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10418
total energy-change (2. order) :-0.5795263E+00 (-0.4972551E-03)
number of electron 674.0000009 magnetization 23.8805971
augmentation part 199.6295517 magnetization 12.7915897
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.009304 electrons x Angstroem
Tr[quadrupol] -14397.658297
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction -0.328019 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75157E+00 rms(broyden)= 0.75156E+00
rms(prec ) = 0.84568E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0170
8.6957 2.2316 1.8025 1.8025 1.6943 1.6943 0.8310 0.8310 0.6966 0.6966
0.6633 0.6633 0.5605 0.5605 0.3885 0.3885 0.1130 0.3298 0.2966 0.2772
0.2479 0.2387 0.2024 0.1971 0.1744 0.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.32428243
Ewald energy TEWEN = 353129.41111609
-Hartree energ DENC = -403234.56028546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.73503271
PAW double counting = 60814.16620342 -59190.39402708
entropy T*S EENTRO = -0.00738516
eigenvalues EBANDS = -2342.32282728
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.69725703 eV
energy without entropy = -407.68987187 energy(sigma->0) = -407.69479531
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16831
total energy-change (2. order) :-0.2151348E+01 (-0.6867670E-01)
number of electron 674.0000009 magnetization 20.4353315
augmentation part 199.5413995 magnetization 12.3076293
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.346586 electrons x Angstroem
Tr[quadrupol] -14402.109806
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003514 eV
added-field ion interaction -8.082944 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66619E+00 rms(broyden)= 0.66615E+00
rms(prec ) = 0.76093E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0685
10.2338 1.9620 1.9620 2.1789 1.7834 1.7834 0.8775 0.8775 0.6995 0.6995
0.6759 0.6759 0.5688 0.5688 0.3954 0.3954 0.1130 0.3227 0.3227 0.2788
0.2522 0.2522 0.2335 0.2023 0.1972 0.1746 0.1616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.56584570
Ewald energy TEWEN = 353129.41111609
-Hartree energ DENC = -403288.22316156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.50785230
PAW double counting = 60741.91076841 -59118.00764451
entropy T*S EENTRO = -0.02412276
eigenvalues EBANDS = -2280.93989170
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.84860472 eV
energy without entropy = -409.82448196 energy(sigma->0) = -409.84056380
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15272
total energy-change (2. order) :-0.9088156E+00 (-0.1443497E-01)
number of electron 674.0000009 magnetization 13.8482231
augmentation part 199.5381071 magnetization 7.4085271
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.414496 electrons x Angstroem
Tr[quadrupol] -14403.665138
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005026 eV
added-field ion interaction -7.193319 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66864E+00 rms(broyden)= 0.66863E+00
rms(prec ) = 0.74291E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1641
13.0282 2.0258 2.0258 2.1028 1.9026 1.9026 0.9522 0.9522 0.7114 0.7114
0.6548 0.6548 0.5788 0.5788 0.5101 0.4539 0.3657 0.3631 0.1130 0.2908
0.2812 0.2508 0.2456 0.2020 0.1963 0.1983 0.1744 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.45395787
Ewald energy TEWEN = 353129.41111609
-Hartree energ DENC = -403296.81517947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.48144497
PAW double counting = 60741.77485429 -59118.05489273
entropy T*S EENTRO = -0.03392953
eigenvalues EBANDS = -2272.92542508
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.75742028 eV
energy without entropy = -410.72349075 energy(sigma->0) = -410.74611044
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15904
total energy-change (2. order) :-0.9101732E+00 (-0.2516405E-01)
number of electron 674.0000009 magnetization 10.0557095
augmentation part 199.5353206 magnetization 6.8039581
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.513536 electrons x Angstroem
Tr[quadrupol] -14405.420009
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007715 eV
added-field ion interaction -28.830658 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68659E+00 rms(broyden)= 0.68658E+00
rms(prec ) = 0.73272E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1701
14.0881 2.0317 2.0317 2.0803 1.9055 1.9055 0.9588 0.9588 0.7236 0.7236
0.6469 0.6469 0.5952 0.5952 0.5288 0.4536 0.3661 0.3661 0.1130 0.2871
0.2871 0.2519 0.2519 0.2230 0.2026 0.1970 0.1781 0.1736 0.1602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.81393011
Ewald energy TEWEN = 353129.41111609
-Hartree energ DENC = -403309.51435970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.33156857
PAW double counting = 60740.20931809 -59116.85381241
entropy T*S EENTRO = -0.00960342
eigenvalues EBANDS = -2238.00638416
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.66759352 eV
energy without entropy = -411.65799010 energy(sigma->0) = -411.66439238
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13955
total energy-change (2. order) :-0.4282911E+00 (-0.5704683E-02)
number of electron 674.0000009 magnetization 8.7925729
augmentation part 199.5694036 magnetization 6.7361308
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.545189 electrons x Angstroem
Tr[quadrupol] -14405.700536
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008696 eV
added-field ion interaction -38.740882 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60771E+00 rms(broyden)= 0.60771E+00
rms(prec ) = 0.65521E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1399
14.2589 2.0425 2.0425 2.0748 1.9018 1.9018 0.9568 0.9568 0.7247 0.7247
0.6429 0.6429 0.5905 0.5905 0.5276 0.4595 0.3652 0.3652 0.1130 0.2865
0.2865 0.2502 0.2502 0.2052 0.2038 0.1968 0.1748 0.1682 0.1464 0.1464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1314.90272629
Ewald energy TEWEN = 353129.41111609
-Hartree energ DENC = -403308.07817381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.72144380
PAW double counting = 60730.34378652 -59107.24151540
entropy T*S EENTRO = 0.01070300
eigenvalues EBANDS = -2229.11660447
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.09588466 eV
energy without entropy = -412.10658767 energy(sigma->0) = -412.09945233
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10665
total energy-change (2. order) :-0.1573789E+00 (-0.6978330E-03)
number of electron 674.0000009 magnetization 7.3125977
augmentation part 199.5857906 magnetization 5.5339941
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.544229 electrons x Angstroem
Tr[quadrupol] -14405.632511
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008665 eV
added-field ion interaction -43.544055 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56355E+00 rms(broyden)= 0.56355E+00
rms(prec ) = 0.61200E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1470
14.7225 2.1339 2.1339 2.0468 1.8913 1.8913 0.9492 0.9492 0.7158 0.7158
0.6373 0.6373 0.5000 0.5000 0.5462 0.5462 0.5501 0.4452 0.3655 0.3655
0.1130 0.2918 0.2815 0.2510 0.2462 0.2117 0.2025 0.1971 0.1643 0.1743
0.1797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1310.09958356
Ewald energy TEWEN = 353129.41111609
-Hartree energ DENC = -403305.62076904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.49903945
PAW double counting = 60728.16834748 -59105.15211204
entropy T*S EENTRO = 0.01686841
eigenvalues EBANDS = -2226.62597084
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.25326361 eV
energy without entropy = -412.27013203 energy(sigma->0) = -412.25888642
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11123
total energy-change (2. order) :-0.7807465E-01 (-0.1206998E-02)
number of electron 674.0000009 magnetization 6.2594355
augmentation part 199.6554046 magnetization 4.7913137
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.542962 electrons x Angstroem
Tr[quadrupol] -14405.496804
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008625 eV
added-field ion interaction -45.062631 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46734E+00 rms(broyden)= 0.46731E+00
rms(prec ) = 0.51148E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2178
16.5570 2.2638 2.2638 1.9781 1.9781 1.9544 0.9891 0.9891 0.8487 0.8487
0.7061 0.7061 0.6881 0.6881 0.6238 0.5733 0.5733 0.4019 0.4019 0.1130
0.3466 0.3101 0.2935 0.2777 0.2507 0.2428 0.2023 0.1972 0.1919 0.1740
0.1652 0.1699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1308.58104811
Ewald energy TEWEN = 353129.41111609
-Hartree energ DENC = -403297.48998335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.32919164
PAW double counting = 60733.37830547 -59110.52019704
entropy T*S EENTRO = 0.01977761
eigenvalues EBANDS = -2232.99123009
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.33133826 eV
energy without entropy = -412.35111587 energy(sigma->0) = -412.33793079
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12240
total energy-change (2. order) :-0.2033565E+00 (-0.2225052E-02)
number of electron 674.0000009 magnetization 5.8710965
augmentation part 199.9767839 magnetization 4.9261704
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.498349 electrons x Angstroem
Tr[quadrupol] -14405.186508
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007266 eV
added-field ion interaction -41.360052 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29065E+00 rms(broyden)= 0.28887E+00
rms(prec ) = 0.29519E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2378
17.6995 2.2515 2.2515 2.1047 2.1047 1.9357 0.9014 0.9014 1.0186 1.0186
0.7032 0.7032 0.7011 0.7011 0.5919 0.5919 0.5874 0.4028 0.4028 0.3893
0.3545 0.1130 0.2959 0.2823 0.2582 0.2461 0.2413 0.2023 0.1972 0.1900
0.1745 0.1654 0.1654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1312.28498566
Ewald energy TEWEN = 353129.41111609
-Hartree energ DENC = -403279.14081018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.03505013
PAW double counting = 60755.26581405 -59132.64794434
entropy T*S EENTRO = 0.01401923
eigenvalues EBANDS = -2254.70755867
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.53469473 eV
energy without entropy = -412.54871396 energy(sigma->0) = -412.53936780
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11843
total energy-change (2. order) :-0.1863930E+00 (-0.1867390E-02)
number of electron 674.0000009 magnetization 5.2440819
augmentation part 199.9972955 magnetization 4.3370016
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.494213 electrons x Angstroem
Tr[quadrupol] -14405.275200
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007145 eV
added-field ion interaction -39.542185 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25553E+00 rms(broyden)= 0.25539E+00
rms(prec ) = 0.26302E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2541
18.3046 2.3854 2.3854 2.1796 2.1796 1.9126 0.9859 0.9859 1.0613 1.0613
0.7395 0.7395 0.6954 0.6954 0.5849 0.5849 0.5354 0.4725 0.4459 0.4459
0.1130 0.3589 0.3589 0.2863 0.2863 0.2639 0.2518 0.2435 0.2024 0.1972
0.1895 0.1743 0.1655 0.1665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1314.10297334
Ewald energy TEWEN = 353129.41111609
-Hartree energ DENC = -403273.87481612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82016470
PAW double counting = 60758.44450711 -59135.91574343
entropy T*S EENTRO = 0.01312505
eigenvalues EBANDS = -2261.67304773
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.72108769 eV
energy without entropy = -412.73421274 energy(sigma->0) = -412.72546271
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11589
total energy-change (2. order) :-0.4118752E-01 (-0.1970522E-02)
number of electron 674.0000009 magnetization 4.2492570
augmentation part 200.0173612 magnetization 3.4101108
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.493240 electrons x Angstroem
Tr[quadrupol] -14405.149262
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007117 eV
added-field ion interaction -37.992743 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20961E+00 rms(broyden)= 0.20959E+00
rms(prec ) = 0.21587E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2867
19.4400 2.5287 2.5287 2.2664 2.2664 1.7884 1.0338 1.0338 1.1559 1.1559
0.7974 0.7974 0.6899 0.6899 0.5993 0.5993 0.5618 0.5478 0.5478 0.4024
0.4024 0.1130 0.3508 0.3267 0.2916 0.2801 0.2539 0.2460 0.2430 0.2024
0.1972 0.1894 0.1744 0.1658 0.1658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.65244367
Ewald energy TEWEN = 353129.41111609
-Hartree energ DENC = -403263.14841356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.69934464
PAW double counting = 60764.75624561 -59142.36679111
entropy T*S EENTRO = 0.01123320
eigenvalues EBANDS = -2273.72808707
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.76227522 eV
energy without entropy = -412.77350842 energy(sigma->0) = -412.76601962
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12783
total energy-change (2. order) :-0.6446255E-01 (-0.3340217E-02)
number of electron 674.0000009 magnetization 3.5454727
augmentation part 200.0393649 magnetization 2.8607669
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.485655 electrons x Angstroem
Tr[quadrupol] -14404.774531
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006900 eV
added-field ion interaction -35.959489 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16185E+00 rms(broyden)= 0.16185E+00
rms(prec ) = 0.17437E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2883
20.2699 2.4876 2.4876 2.2342 2.2342 1.5780 1.2757 1.2757 1.0330 1.0330
0.8538 0.8538 0.6920 0.6920 0.6269 0.6269 0.5963 0.5801 0.5801 0.4222
0.4222 0.3572 0.3572 0.1130 0.2983 0.2868 0.2784 0.2500 0.2465 0.2406
0.2024 0.1972 0.1894 0.1744 0.1658 0.1658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.68591486
Ewald energy TEWEN = 353129.41111609
-Hartree energ DENC = -403243.71741796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.49226425
PAW double counting = 60781.54970192 -59159.36160929
entropy T*S EENTRO = 0.00783056
eigenvalues EBANDS = -2294.84517150
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.82673776 eV
energy without entropy = -412.83456832 energy(sigma->0) = -412.82934795
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10746
total energy-change (2. order) :-0.9770669E-01 (-0.6658472E-03)
number of electron 674.0000009 magnetization 2.7888067
augmentation part 200.0475746 magnetization 2.2396193
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.473362 electrons x Angstroem
Tr[quadrupol] -14404.434756
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006555 eV
added-field ion interaction -35.049217 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14332E+00 rms(broyden)= 0.14332E+00
rms(prec ) = 0.15867E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2797
20.9371 2.5237 2.5237 1.9158 1.9158 1.5515 1.5515 1.4259 1.0076 1.0076
0.9204 0.9204 0.6990 0.6990 0.6476 0.6476 0.6042 0.6042 0.6083 0.4363
0.4363 0.3599 0.3599 0.1130 0.3171 0.2901 0.2810 0.2502 0.2502 0.2426
0.2024 0.1972 0.2076 0.1894 0.1744 0.1658 0.1658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.59653088
Ewald energy TEWEN = 353129.41111609
-Hartree energ DENC = -403232.09581491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.30843918
PAW double counting = 60789.59422515 -59167.51035446
entropy T*S EENTRO = 0.00469944
eigenvalues EBANDS = -2307.18391912
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.92444445 eV
energy without entropy = -412.92914389 energy(sigma->0) = -412.92601093
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10444
total energy-change (2. order) :-0.9400054E-01 (-0.4486088E-03)
number of electron 674.0000009 magnetization 1.4489321
augmentation part 200.0562729 magnetization 1.0606618
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.465159 electrons x Angstroem
Tr[quadrupol] -14404.197467
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006330 eV
added-field ion interaction -33.054004 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11348E+00 rms(broyden)= 0.11348E+00
rms(prec ) = 0.12567E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3062
21.9776 2.9107 2.9107 1.8371 1.8371 1.6290 1.6290 1.3839 0.9700 0.9700
0.9466 0.9466 0.7029 0.7029 0.6724 0.6724 0.6417 0.6417 0.6178 0.4585
0.4585 0.3892 0.3892 0.1130 0.3490 0.3038 0.2867 0.2785 0.2527 0.2456
0.2429 0.2024 0.1972 0.1894 0.1658 0.1658 0.1741 0.1747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.59196949
Ewald energy TEWEN = 353129.41111609
-Hartree energ DENC = -403221.89484914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.13444406
PAW double counting = 60792.13546141 -59170.12317661
entropy T*S EENTRO = 0.00204238
eigenvalues EBANDS = -2319.22608598
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.01844499 eV
energy without entropy = -413.02048737 energy(sigma->0) = -413.01912578
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11105
total energy-change (2. order) :-0.1601360E+00 (-0.9016743E-03)
number of electron 674.0000009 magnetization 0.6408349
augmentation part 200.0674166 magnetization 0.5446502
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.448049 electrons x Angstroem
Tr[quadrupol] -14403.786305
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005873 eV
added-field ion interaction -30.501387 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74839E-01 rms(broyden)= 0.74837E-01
rms(prec ) = 0.81947E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3235
22.8430 3.0758 3.0758 1.7220 1.7220 1.7554 1.7554 1.5770 0.9709 0.9709
0.9563 0.9563 0.6969 0.6969 0.7241 0.7241 0.6571 0.6571 0.6397 0.4898
0.4898 0.3993 0.3993 0.1130 0.3412 0.3412 0.2917 0.2917 0.2787 0.2504
0.2471 0.2418 0.2024 0.1972 0.1894 0.1744 0.1658 0.1658 0.1688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.14504360
Ewald energy TEWEN = 353129.41111609
-Hartree energ DENC = -403205.95866386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.85704652
PAW double counting = 60789.60352673 -59167.64679735
entropy T*S EENTRO = -0.00089898
eigenvalues EBANDS = -2337.53958705
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.17858099 eV
energy without entropy = -413.17768201 energy(sigma->0) = -413.17828133
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10810
total energy-change (2. order) :-0.1490930E+00 (-0.5951730E-03)
number of electron 674.0000009 magnetization 0.6414116
augmentation part 200.0678016 magnetization 0.7083760
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.424910 electrons x Angstroem
Tr[quadrupol] -14403.403833
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005282 eV
added-field ion interaction -27.658399 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70003E-01 rms(broyden)= 0.70001E-01
rms(prec ) = 0.78913E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3271
23.0187 3.2529 3.2529 1.7542 1.7542 1.8545 1.6883 1.6883 0.9699 0.9699
0.9693 0.9693 0.7996 0.7996 0.6942 0.6942 0.6465 0.6465 0.6739 0.5512
0.5512 0.4345 0.4345 0.1130 0.3609 0.3609 0.3229 0.2954 0.2848 0.2747
0.2509 0.2454 0.2421 0.2024 0.1972 0.1894 0.1744 0.1658 0.1658 0.1689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.98862237
Ewald energy TEWEN = 353129.41111609
-Hartree energ DENC = -403193.18910788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.63364771
PAW double counting = 60783.94856708 -59161.95543899
entropy T*S EENTRO = -0.00102139
eigenvalues EBANDS = -2353.11469229
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.32767400 eV
energy without entropy = -413.32665260 energy(sigma->0) = -413.32733353
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10845
total energy-change (2. order) :-0.1403068E+00 (-0.3749643E-03)
number of electron 674.0000009 magnetization 0.8626478
augmentation part 200.0641040 magnetization 0.9098489
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.383545 electrons x Angstroem
Tr[quadrupol] -14402.707088
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004304 eV
added-field ion interaction -23.821520 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63371E-01 rms(broyden)= 0.63369E-01
rms(prec ) = 0.75380E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3204
23.1179 3.3487 3.3487 1.7544 1.7544 1.9294 1.6762 1.6762 0.9690 0.9690
1.0145 1.0145 0.8561 0.8561 0.6963 0.6963 0.6527 0.6527 0.6541 0.6070
0.6070 0.4491 0.4491 0.3815 0.3815 0.1130 0.3500 0.3140 0.2881 0.2839
0.2731 0.2504 0.2462 0.2419 0.2024 0.1972 0.1894 0.1744 0.1658 0.1658
0.1687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.82647988
Ewald energy TEWEN = 353129.41111609
-Hartree energ DENC = -403176.96352768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.42038785
PAW double counting = 60785.15132545 -59163.14114829
entropy T*S EENTRO = -0.00137563
eigenvalues EBANDS = -2373.12187172
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.46798075 eV
energy without entropy = -413.46660512 energy(sigma->0) = -413.46752221
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11844
total energy-change (2. order) :-0.8634753E-01 (-0.7150000E-03)
number of electron 674.0000009 magnetization 0.7878884
augmentation part 200.0654755 magnetization 0.7597204
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.330263 electrons x Angstroem
Tr[quadrupol] -14401.679616
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003191 eV
added-field ion interaction -19.526857 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44583E-01 rms(broyden)= 0.44581E-01
rms(prec ) = 0.50578E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3147
23.3366 3.2736 3.2736 2.1170 1.7570 1.7570 1.6329 1.6329 0.9689 0.9689
1.1606 1.1606 0.8964 0.8964 0.6985 0.6985 0.6670 0.6670 0.6651 0.6651
0.5699 0.4672 0.4672 0.4692 0.1130 0.3757 0.3662 0.3455 0.3090 0.2906
0.2806 0.2675 0.2504 0.2460 0.2420 0.2024 0.1972 0.1894 0.1744 0.1658
0.1658 0.1688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.12225549
Ewald energy TEWEN = 353129.41111609
-Hartree energ DENC = -403154.76108598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.23642482
PAW double counting = 60790.98201729 -59169.02072798
entropy T*S EENTRO = -0.00196832
eigenvalues EBANDS = -2399.47299301
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.55432828 eV
energy without entropy = -413.55235997 energy(sigma->0) = -413.55367218
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11386
total energy-change (2. order) :-0.5929513E-01 (-0.4304357E-03)
number of electron 674.0000009 magnetization 0.8712659
augmentation part 200.0706479 magnetization 0.8201178
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.303138 electrons x Angstroem
Tr[quadrupol] -14400.943736
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002688 eV
added-field ion interaction -17.018622 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38962E-01 rms(broyden)= 0.38960E-01
rms(prec ) = 0.41521E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3202
23.2586 3.3038 3.3038 2.7283 1.7379 1.7379 1.7963 1.7963 0.9698 0.9698
1.1742 1.1742 0.9315 0.9315 0.6981 0.6981 0.6848 0.6848 0.7006 0.7006
0.6063 0.4969 0.4969 0.4388 0.4388 0.1130 0.3648 0.3648 0.3372 0.2984
0.2860 0.2797 0.2656 0.2505 0.2457 0.2420 0.2024 0.1972 0.1894 0.1744
0.1658 0.1658 0.1688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.63099327
Ewald energy TEWEN = 353129.41111609
-Hartree energ DENC = -403138.41258092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.10928595
PAW double counting = 60790.36626471 -59168.42854355
entropy T*S EENTRO = -0.00213952
eigenvalues EBANDS = -2418.23865276
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.61362342 eV
energy without entropy = -413.61148390 energy(sigma->0) = -413.61291024
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11862
total energy-change (2. order) :-0.5915092E-01 (-0.5704059E-03)
number of electron 674.0000009 magnetization 1.0476697
augmentation part 200.0721068 magnetization 0.9353459
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.272312 electrons x Angstroem
Tr[quadrupol] -14400.124310
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002169 eV
added-field ion interaction -13.663054 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38056E-01 rms(broyden)= 0.38055E-01
rms(prec ) = 0.40949E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3405
22.9011 4.3499 3.3128 3.3128 1.9133 1.9133 1.7426 1.7426 1.2491 1.2491
0.9705 0.9705 0.8979 0.8979 0.6974 0.6974 0.7493 0.7155 0.7155 0.6700
0.6700 0.5522 0.5522 0.4502 0.4502 0.3784 0.3784 0.1130 0.3484 0.3097
0.2943 0.2831 0.2760 0.2575 0.2507 0.2458 0.2420 0.2024 0.1972 0.1894
0.1744 0.1658 0.1658 0.1688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.98708066
Ewald energy TEWEN = 353129.41111609
-Hartree energ DENC = -403121.07931363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.00047305
PAW double counting = 60787.78207436 -59165.81934270
entropy T*S EENTRO = -0.00192245
eigenvalues EBANDS = -2438.90357302
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.67277434 eV
energy without entropy = -413.67085189 energy(sigma->0) = -413.67213352
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12650
total energy-change (2. order) :-0.7862488E-01 (-0.9793397E-03)
number of electron 674.0000009 magnetization 0.7052115
augmentation part 200.0702647 magnetization 0.5155755
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.220125 electrons x Angstroem
Tr[quadrupol] -14399.093087
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001418 eV
added-field ion interaction -7.103987 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49286E-01 rms(broyden)= 0.49284E-01
rms(prec ) = 0.52422E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3428
23.2168 4.7353 2.4571 2.1020 2.1020 1.5730 1.5730 1.3346 1.3346 0.9864
0.9864 0.8287 0.8287 0.6533 0.6533 0.6767 0.6767 0.5823 0.5823 0.5007
0.5007 0.4812 0.1788 0.1788 0.3642 0.3500 0.3233 0.3073 0.1660 0.1688
0.1732 0.1816 0.1973 0.2022 0.2862 0.2750 0.2451 0.2499 0.2499 0.2482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.54689857
Ewald energy TEWEN = 353129.41111609
-Hartree energ DENC = -403098.77980655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.87077051
PAW double counting = 60787.95686389 -59165.96360297
entropy T*S EENTRO = -0.00131504
eigenvalues EBANDS = -2467.74295702
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.75139922 eV
energy without entropy = -413.75008418 energy(sigma->0) = -413.75096087
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11389
total energy-change (2. order) :-0.5010130E-01 (-0.2769337E-03)
number of electron 674.0000009 magnetization 0.6208323
augmentation part 200.0701050 magnetization 0.4966959
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.253507 electrons x Angstroem
Tr[quadrupol] -14399.331744
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001880 eV
added-field ion interaction -8.937672 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38595E-01 rms(broyden)= 0.38594E-01
rms(prec ) = 0.42686E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3526
23.0509 5.9688 2.5154 1.9741 1.9741 1.5818 1.5818 1.4245 1.4245 0.9878
0.9878 0.8822 0.8822 0.6587 0.6587 0.6912 0.6912 0.6776 0.6141 0.5242
0.5242 0.4903 0.3944 0.1761 0.1761 0.3561 0.3299 0.3169 0.1661 0.1688
0.1727 0.1818 0.1973 0.2023 0.2971 0.2883 0.2758 0.2460 0.2460 0.2504
0.2474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.71275104
Ewald energy TEWEN = 353129.41111609
-Hartree energ DENC = -403104.91669631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.85171125
PAW double counting = 60783.93504781 -59161.92086041
entropy T*S EENTRO = -0.00147826
eigenvalues EBANDS = -2459.82372503
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.80150052 eV
energy without entropy = -413.80002226 energy(sigma->0) = -413.80100777
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10973
total energy-change (2. order) :-0.3696387E-01 (-0.1721774E-03)
number of electron 674.0000009 magnetization 0.5022334
augmentation part 200.0639592 magnetization 0.3907391
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.255636 electrons x Angstroem
Tr[quadrupol] -14398.503554
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001912 eV
added-field ion interaction -19.690820 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38648E-01 rms(broyden)= 0.38648E-01
rms(prec ) = 0.46121E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3681
23.1996 6.8264 2.5521 1.9270 1.9270 1.6091 1.6091 1.4835 1.4835 0.9661
0.9661 0.9683 0.9683 0.8143 0.8143 0.6520 0.6520 0.6642 0.6642 0.5258
0.5258 0.5444 0.4552 0.1718 0.1718 0.3849 0.3571 0.3195 0.3195 0.1660
0.1688 0.1727 0.1821 0.1973 0.2025 0.3022 0.2834 0.2758 0.2453 0.2453
0.2505 0.2473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.95957143
Ewald energy TEWEN = 353129.41111609
-Hartree energ DENC = -403100.87390640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.82078632
PAW double counting = 60787.50533350 -59165.48463248
entropy T*S EENTRO = -0.00155037
eigenvalues EBANDS = -2453.12581580
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.83846439 eV
energy without entropy = -413.83691402 energy(sigma->0) = -413.83794760
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11089
total energy-change (2. order) :-0.3630946E-01 (-0.1286048E-03)
number of electron 674.0000009 magnetization 0.3180360
augmentation part 200.0619400 magnetization 0.2237486
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.255722 electrons x Angstroem
Tr[quadrupol] -14398.078289
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001913 eV
added-field ion interaction -25.038260 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33542E-01 rms(broyden)= 0.33542E-01
rms(prec ) = 0.38292E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3852
23.4326 7.5646 2.6428 1.9639 1.9639 1.6469 1.6469 1.6665 1.6665 0.9434
0.9434 1.0128 1.0128 0.8463 0.8463 0.6528 0.6528 0.6752 0.6752 0.5331
0.5331 0.5208 0.4978 0.4096 0.1673 0.1673 0.3541 0.3541 0.3304 0.1665
0.1688 0.1729 0.1818 0.1973 0.2025 0.3130 0.2971 0.2815 0.2730 0.2448
0.2448 0.2504 0.2468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.61213025
Ewald energy TEWEN = 353129.41111609
-Hartree energ DENC = -403098.87981402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.79508659
PAW double counting = 60790.65164506 -59168.63585812
entropy T*S EENTRO = -0.00155228
eigenvalues EBANDS = -2449.77816071
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.87477385 eV
energy without entropy = -413.87322157 energy(sigma->0) = -413.87425642
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11185
total energy-change (2. order) :-0.4012248E-01 (-0.9011583E-04)
number of electron 674.0000009 magnetization 0.1527142
augmentation part 200.0646213 magnetization 0.0927947
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 -0.255305 electrons x Angstroem
Tr[quadrupol] -14397.889496
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001907 eV
added-field ion interaction -26.520952 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27446E-01 rms(broyden)= 0.27446E-01
rms(prec ) = 0.30444E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3953
23.6468 8.0596 2.7177 2.0355 2.0355 1.6545 1.6545 1.7978 1.7978 0.9396
0.9396 1.0182 1.0182 0.8457 0.8457 0.6522 0.6522 0.6798 0.6798 0.6288
0.6288 0.5174 0.5174 0.4490 0.4005 0.1640 0.1640 0.3688 0.3388 0.3207
0.1665 0.1688 0.1732 0.1817 0.1973 0.2025 0.3034 0.2929 0.2784 0.2713
0.2448 0.2448 0.2505 0.2464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.12944520
Ewald energy TEWEN = 353129.41111609
-Hartree energ DENC = -403097.46277241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.76419944
PAW double counting = 60792.23678707 -59170.23363708
entropy T*S EENTRO = -0.00166854
eigenvalues EBANDS = -2449.70899940
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.91489633 eV
energy without entropy = -413.91322779 energy(sigma->0) = -413.91434015
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10959
total energy-change (2. order) :-0.2777169E-01 (-0.5140081E-04)
number of electron 674.0000009 magnetization 0.0683088
augmentation part 200.0694719 magnetization 0.0430865
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 -0.258271 electrons x Angstroem
Tr[quadrupol] -14397.807463
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001951 eV
added-field ion interaction -27.599585 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22915E-01 rms(broyden)= 0.22914E-01
rms(prec ) = 0.26476E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2576
16.2300 8.4987 2.6521 1.6538 1.6538 1.8768 1.6726 1.6726 1.0395 1.0395
0.9884 0.9884 0.8937 0.6503 0.6503 0.6661 0.6661 0.5690 0.5690 0.4823
0.4478 0.4117 0.1580 0.1580 0.3727 0.3426 0.1670 0.1688 0.1733 0.1828
0.2006 0.3132 0.3016 0.2262 0.2858 0.2419 0.2510 0.2465 0.2693 0.2720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.05076737
Ewald energy TEWEN = 353129.41111609
-Hartree energ DENC = -403096.91445593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.74240695
PAW double counting = 60792.77862715 -59170.79391975
entropy T*S EENTRO = -0.00175720
eigenvalues EBANDS = -2449.16608601
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.94266802 eV
energy without entropy = -413.94091082 energy(sigma->0) = -413.94208228
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11439
total energy-change (2. order) :-0.3999018E-01 (-0.5890144E-04)
number of electron 674.0000009 magnetization 0.0545308
augmentation part 200.0736771 magnetization 0.0500301
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 -0.258825 electrons x Angstroem
Tr[quadrupol] -14397.769457
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001960 eV
added-field ion interaction -26.886553 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18685E-01 rms(broyden)= 0.18683E-01
rms(prec ) = 0.23045E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2689
16.7274 8.8282 2.6446 1.7626 1.7626 1.8952 1.6520 1.6520 0.9991 0.9991
1.0997 0.9874 0.9874 0.7695 0.7695 0.6356 0.6356 0.5648 0.5648 0.5836
0.4479 0.3998 0.3998 0.1547 0.1547 0.3512 0.1668 0.1688 0.1732 0.1828
0.2007 0.3287 0.3143 0.2252 0.2918 0.2832 0.2692 0.2418 0.2466 0.2511
0.2507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.76379046
Ewald energy TEWEN = 353129.41111609
-Hartree energ DENC = -403095.92077460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.71162788
PAW double counting = 60794.17394549 -59172.20357416
entropy T*S EENTRO = -0.00178384
eigenvalues EBANDS = -2450.86763883
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.98265820 eV
energy without entropy = -413.98087436 energy(sigma->0) = -413.98206359
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10745
total energy-change (2. order) :-0.2756657E-01 (-0.3388353E-04)
number of electron 674.0000009 magnetization -0.0118335
augmentation part 200.0764992 magnetization -0.0167106
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.256598 electrons x Angstroem
Tr[quadrupol] -14397.748984
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001926 eV
added-field ion interaction -25.889636 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14558E-01 rms(broyden)= 0.14555E-01
rms(prec ) = 0.18565E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2878
17.2622 8.9817 2.6263 2.5639 1.6179 1.6179 1.6377 1.6377 1.4986 1.0623
1.0623 0.9204 0.9204 0.8553 0.8553 0.6582 0.6582 0.5658 0.5658 0.5671
0.4834 0.4468 0.1457 0.1457 0.4057 0.3873 0.3532 0.3277 0.1673 0.1688
0.1735 0.1823 0.2007 0.3087 0.2230 0.2903 0.2803 0.2704 0.2429 0.2510
0.2489 0.2472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.76074100
Ewald energy TEWEN = 353129.41111609
-Hartree energ DENC = -403094.94476290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.69145887
PAW double counting = 60794.87875065 -59172.91371038
entropy T*S EENTRO = -0.00175567
eigenvalues EBANDS = -2452.84269575
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.01022477 eV
energy without entropy = -414.00846911 energy(sigma->0) = -414.00963955
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10207
total energy-change (2. order) :-0.1461675E-01 (-0.2035676E-04)
number of electron 674.0000009 magnetization -0.0486096
augmentation part 200.0796200 magnetization -0.0410903
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.255171 electrons x Angstroem
Tr[quadrupol] -14397.770602
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001905 eV
added-field ion interaction -24.984361 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98066E-02 rms(broyden)= 0.98046E-02
rms(prec ) = 0.12361E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3125
17.2541 9.5752 3.6441 2.6466 1.5997 1.5997 1.6591 1.6591 1.4998 1.0619
1.0619 0.9418 0.9418 0.9064 0.9064 0.6529 0.6529 0.5955 0.5955 0.5652
0.5652 0.4459 0.1496 0.1496 0.4115 0.4062 0.3658 0.3439 0.1673 0.1688
0.1817 0.1738 0.2007 0.3253 0.3091 0.2230 0.2902 0.2810 0.2705 0.2427
0.2510 0.2467 0.2480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.66603776
Ewald energy TEWEN = 353129.41111609
-Hartree energ DENC = -403094.43967118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.68152195
PAW double counting = 60794.43662395 -59172.47132371
entropy T*S EENTRO = -0.00172859
eigenvalues EBANDS = -2454.25805110
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.02484153 eV
energy without entropy = -414.02311294 energy(sigma->0) = -414.02426533
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10581
total energy-change (2. order) :-0.9468117E-02 (-0.2108614E-04)
number of electron 674.0000009 magnetization -0.0257421
augmentation part 200.0823442 magnetization -0.0114122
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.253690 electrons x Angstroem
Tr[quadrupol] -14397.798527
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001883 eV
added-field ion interaction -24.082424 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57458E-02 rms(broyden)= 0.57425E-02
rms(prec ) = 0.69611E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3211
17.0694 10.1811 4.0778 2.6478 1.5946 1.5946 1.6503 1.6503 1.6295 1.0589
1.0589 0.9354 0.9354 0.9873 0.8797 0.8797 0.6584 0.6584 0.5687 0.5687
0.5567 0.4899 0.1498 0.1498 0.4519 0.3978 0.3978 0.3560 0.1672 0.1688
0.1818 0.1738 0.2008 0.3320 0.2231 0.3145 0.3035 0.2889 0.2703 0.2797
0.2512 0.2432 0.2457 0.2478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.56799727
Ewald energy TEWEN = 353129.41111609
-Hartree energ DENC = -403094.10838982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.67821096
PAW double counting = 60794.03500764 -59172.06766478
entropy T*S EENTRO = -0.00169084
eigenvalues EBANDS = -2455.49952945
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.03430965 eV
energy without entropy = -414.03261880 energy(sigma->0) = -414.03374603
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9688
total energy-change (2. order) :-0.4770042E-02 (-0.1043387E-04)
number of electron 674.0000009 magnetization -0.0246985
augmentation part 200.0833779 magnetization -0.0166027
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.251977 electrons x Angstroem
Tr[quadrupol] -14397.829754
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001857 eV
added-field ion interaction -23.167993 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35379E-02 rms(broyden)= 0.35351E-02
rms(prec ) = 0.40820E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2225
13.4422 7.9007 3.5459 2.4163 2.0978 1.5577 1.5577 1.2742 1.2742 1.0964
1.0964 1.0396 0.8315 0.8315 0.6958 0.6958 0.6009 0.6009 0.5521 0.5521
0.4206 0.4031 0.1541 0.1541 0.3712 0.3497 0.1672 0.1688 0.1801 0.1739
0.3230 0.3036 0.2937 0.2301 0.2429 0.2429 0.2473 0.2703 0.2719 0.2719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.48245283
Ewald energy TEWEN = 353129.41111609
-Hartree energ DENC = -403093.87855982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.67702643
PAW double counting = 60794.06116833 -59172.09149313
entropy T*S EENTRO = -0.00167154
eigenvalues EBANDS = -2456.64975219
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.03907969 eV
energy without entropy = -414.03740815 energy(sigma->0) = -414.03852251
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8905
total energy-change (2. order) :-0.2620634E-02 (-0.6175426E-05)
number of electron 674.0000009 magnetization 0.0120169
augmentation part 200.0842716 magnetization 0.0185605
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.251367 electrons x Angstroem
Tr[quadrupol] -14397.831505
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001848 eV
added-field ion interaction -23.111887 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26397E-02 rms(broyden)= 0.26379E-02
rms(prec ) = 0.29174E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2338
13.4194 8.6221 3.3776 2.5205 2.5205 1.4879 1.4879 1.3638 1.3638 1.0962
1.0962 1.0888 0.8939 0.8939 0.6975 0.6975 0.6530 0.6530 0.5569 0.5569
0.4354 0.4015 0.1543 0.1543 0.3720 0.3514 0.1671 0.1687 0.1802 0.1737
0.3288 0.3122 0.3041 0.2215 0.2877 0.2711 0.2711 0.2408 0.2425 0.2525
0.2473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.53856762
Ewald energy TEWEN = 353129.41111609
-Hartree energ DENC = -403093.72562928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.67578428
PAW double counting = 60793.95882651 -59171.98739961
entropy T*S EENTRO = -0.00163157
eigenvalues EBANDS = -2456.86196767
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.04170032 eV
energy without entropy = -414.04006875 energy(sigma->0) = -414.04115646
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8449
total energy-change (2. order) :-0.2187833E-02 (-0.4988619E-05)
number of electron 674.0000009 magnetization 0.0076757
augmentation part 200.0846184 magnetization 0.0061632
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.249828 electrons x Angstroem
Tr[quadrupol] -14397.811476
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001826 eV
added-field ion interaction -22.970444 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18801E-02 rms(broyden)= 0.18791E-02
rms(prec ) = 0.20889E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2388
13.4209 9.0065 3.2543 3.0322 2.4811 1.5133 1.5133 1.3263 1.3088 1.3088
1.0977 1.0977 0.8896 0.8896 0.8332 0.7011 0.7011 0.6190 0.5563 0.5563
0.4686 0.4360 0.4017 0.3716 0.1563 0.1563 0.3429 0.1902 0.1816 0.1672
0.1721 0.1688 0.3202 0.3053 0.2897 0.2407 0.2425 0.2499 0.2471 0.2651
0.2756 0.2725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.68003342
Ewald energy TEWEN = 353129.41111609
-Hartree energ DENC = -403093.23967296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.67253818
PAW double counting = 60794.06504587 -59172.09208360
entropy T*S EENTRO = -0.00163215
eigenvalues EBANDS = -2457.48986633
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.04388815 eV
energy without entropy = -414.04225601 energy(sigma->0) = -414.04334411
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7297
total energy-change (2. order) :-0.1061780E-02 (-0.2155723E-05)
number of electron 674.0000009 magnetization -0.0073563
augmentation part 200.0853853 magnetization -0.0085316
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.249640 electrons x Angstroem
Tr[quadrupol] -14397.800460
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001823 eV
added-field ion interaction -22.953173 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15263E-02 rms(broyden)= 0.15256E-02
rms(prec ) = 0.17519E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2414
13.4979 9.0391 3.7155 3.0278 2.4942 1.5006 1.5006 1.6090 1.1277 1.1277
1.2760 1.2760 0.9239 0.9239 0.8849 0.7054 0.7054 0.6846 0.5668 0.5668
0.5039 0.4359 0.4033 0.1548 0.1548 0.3722 0.1673 0.1687 0.1714 0.1843
0.1843 0.3396 0.3352 0.3069 0.3069 0.2241 0.2782 0.2760 0.2678 0.2402
0.2535 0.2492 0.2472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.69730729
Ewald energy TEWEN = 353129.41111609
-Hartree energ DENC = -403092.91872389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.67026667
PAW double counting = 60794.00870891 -59172.03738677
entropy T*S EENTRO = -0.00163153
eigenvalues EBANDS = -2457.82524001
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.04494993 eV
energy without entropy = -414.04331840 energy(sigma->0) = -414.04440609
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7039
total energy-change (2. order) :-0.8297611E-03 (-0.1621795E-05)
number of electron 674.0000009 magnetization 0.0004627
augmentation part 200.0859747 magnetization 0.0025584
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.249654 electrons x Angstroem
Tr[quadrupol] -14397.802066
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001823 eV
added-field ion interaction -22.954411 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10501E-02 rms(broyden)= 0.10494E-02
rms(prec ) = 0.11666E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2523
13.2708 9.5845 3.6462 3.6462 2.4579 1.4959 1.4959 1.7358 1.3078 1.3078
1.1159 1.1159 0.9345 0.9345 0.9524 0.7092 0.7092 0.7044 0.6062 0.5837
0.5597 0.5597 0.4360 0.4033 0.1563 0.1563 0.3701 0.3442 0.1671 0.1689
0.1709 0.1815 0.1815 0.2026 0.3211 0.3025 0.3025 0.2788 0.2658 0.2722
0.2401 0.2478 0.2478 0.2505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.69606904
Ewald energy TEWEN = 353129.41111609
-Hartree energ DENC = -403092.83639253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.66906193
PAW double counting = 60793.97354911 -59172.00308136
entropy T*S EENTRO = -0.00162610
eigenvalues EBANDS = -2457.90510918
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.04577970 eV
energy without entropy = -414.04415360 energy(sigma->0) = -414.04523766
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6471
total energy-change (2. order) :-0.5789939E-03 (-0.8705963E-06)
number of electron 674.0000009 magnetization 0.0042914
augmentation part 200.0856989 magnetization 0.0043621
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.249620 electrons x Angstroem
Tr[quadrupol] -14397.800205
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001823 eV
added-field ion interaction -22.951344 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71894E-03 rms(broyden)= 0.71819E-03
rms(prec ) = 0.81014E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1084
10.7502 6.2537 3.8194 2.3617 1.4094 1.4094 1.9739 1.4246 1.0792 1.0792
1.1277 1.1277 0.9157 0.7955 0.7304 0.7304 0.6027 0.6027 0.5341 0.4072
0.4072 0.4031 0.3655 0.3512 0.1740 0.1740 0.1589 0.1686 0.1686 0.1829
0.2110 0.3146 0.3069 0.2328 0.2883 0.2767 0.2667 0.2538 0.2476 0.2505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.69913644
Ewald energy TEWEN = 353129.41111609
-Hartree energ DENC = -403092.80027220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.66813025
PAW double counting = 60794.17725838 -59172.20695781
entropy T*S EENTRO = -0.00162775
eigenvalues EBANDS = -2457.94377541
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.04635869 eV
energy without entropy = -414.04473094 energy(sigma->0) = -414.04581611
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5775
total energy-change (2. order) :-0.2805382E-03 (-0.5256348E-06)
number of electron 674.0000009 magnetization 0.0010202
augmentation part 200.0856162 magnetization -0.0002079
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.248810 electrons x Angstroem
Tr[quadrupol] -14398.254886
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001811 eV
added-field ion interaction -13.968583 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84586E-03 rms(broyden)= 0.84521E-03
rms(prec ) = 0.11962E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1118
10.7357 6.0337 4.3752 2.3615 1.4136 1.4136 1.9734 1.8124 1.0676 1.0676
1.1258 1.1258 0.8932 0.7437 0.7437 0.7632 0.6475 0.6475 0.6716 0.5369
0.1474 0.1474 0.4148 0.3906 0.1548 0.1686 0.1686 0.1833 0.3658 0.3446
0.2110 0.2281 0.3100 0.3100 0.3029 0.2913 0.2748 0.2662 0.2531 0.2473
0.2505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.68190989
Ewald energy TEWEN = 353129.41111609
-Hartree energ DENC = -403092.80413198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.66750405
PAW double counting = 60794.22138836 -59172.25103734
entropy T*S EENTRO = -0.00162688
eigenvalues EBANDS = -2466.92239472
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.04663923 eV
energy without entropy = -414.04501234 energy(sigma->0) = -414.04609693
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4777
total energy-change (2. order) :-0.1251441E-03 (-0.2646414E-06)
number of electron 674.0000009 magnetization -0.0007340
augmentation part 200.0855747 magnetization -0.0011986
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.249941 electrons x Angstroem
Tr[quadrupol] -14398.449492
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001828 eV
added-field ion interaction -10.303413 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67230E-03 rms(broyden)= 0.67148E-03
rms(prec ) = 0.86524E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1203
10.6940 6.1217 4.4560 2.3581 2.3581 1.9727 1.4272 1.4272 1.0755 1.0755
1.1136 1.1136 0.9695 0.9695 0.7642 0.7642 0.7261 0.6168 0.6168 0.5444
0.5413 0.0935 0.4156 0.1600 0.1600 0.3727 0.3579 0.1687 0.1669 0.1833
0.2109 0.3316 0.2288 0.3051 0.3051 0.3014 0.2931 0.2749 0.2667 0.2465
0.2531 0.2504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.34706304
Ewald energy TEWEN = 353129.41111609
-Hartree energ DENC = -403092.88821547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.66745164
PAW double counting = 60794.22607759 -59172.25629055
entropy T*S EENTRO = -0.00163029
eigenvalues EBANDS = -2470.50296973
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.04676437 eV
energy without entropy = -414.04513408 energy(sigma->0) = -414.04622094
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4608
total energy-change (2. order) :-0.6359544E-04 (-0.1721758E-06)
number of electron 674.0000009 magnetization -0.0020658
augmentation part 200.0854383 magnetization -0.0020659
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.250956 electrons x Angstroem
Tr[quadrupol] -14398.532094
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001842 eV
added-field ion interaction -8.847739 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94893E-03 rms(broyden)= 0.94837E-03
rms(prec ) = 0.13510E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1128
10.7750 6.1205 4.4716 2.4261 2.4261 2.0138 1.4434 1.4434 1.0570 1.0570
1.1643 1.1643 0.9865 0.9865 0.7607 0.7607 0.7260 0.6204 0.6204 0.5744
0.5744 0.0928 0.4150 0.3907 0.1506 0.1506 0.3676 0.1675 0.1685 0.1824
0.3398 0.2105 0.3171 0.3070 0.3070 0.2283 0.3043 0.2868 0.2756 0.2650
0.2531 0.2468 0.2493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.80272198
Ewald energy TEWEN = 353129.41111609
-Hartree energ DENC = -403093.01104458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.66773829
PAW double counting = 60794.25136811 -59172.28174964
entropy T*S EENTRO = -0.00163217
eigenvalues EBANDS = -2471.83597935
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.04682797 eV
energy without entropy = -414.04519580 energy(sigma->0) = -414.04628391
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3021
total energy-change (2. order) :-0.1629619E-04 (-0.4264716E-07)
number of electron 674.0000009 magnetization -0.0036907
augmentation part 200.0854226 magnetization -0.0034610
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.251171 electrons x Angstroem
Tr[quadrupol] -14398.572236
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001846 eV
added-field ion interaction -8.105917 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79693E-03 rms(broyden)= 0.79629E-03
rms(prec ) = 0.11284E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1142
10.7226 6.2026 4.6793 2.5175 1.4552 1.4552 2.3147 2.0001 1.0591 1.0591
1.2154 1.2154 1.1651 0.8878 0.8878 0.7254 0.7254 0.7275 0.6325 0.6325
0.5823 0.5516 0.0881 0.1399 0.4153 0.1584 0.1673 0.1685 0.1807 0.3740
0.3592 0.2103 0.3362 0.3005 0.3005 0.3085 0.3085 0.2295 0.2823 0.2756
0.2607 0.2451 0.2510 0.2510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.54454116
Ewald energy TEWEN = 353129.41111609
-Hartree energ DENC = -403093.03714792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.66772697
PAW double counting = 60794.23102482 -59172.26142383
entropy T*S EENTRO = -0.00163204
eigenvalues EBANDS = -2472.55168282
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.04684426 eV
energy without entropy = -414.04521222 energy(sigma->0) = -414.04630025
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3456
total energy-change (2. order) :-0.1701510E-04 (-0.6173711E-07)
number of electron 674.0000009 magnetization -0.0020944
augmentation part 200.0853422 magnetization -0.0014715
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.251502 electrons x Angstroem
Tr[quadrupol] -14398.576104
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001850 eV
added-field ion interaction -8.116601 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40026E-03 rms(broyden)= 0.39896E-03
rms(prec ) = 0.55195E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0665
8.9919 5.3117 3.7715 2.8748 2.8748 2.1275 1.4349 1.1450 1.1450 1.0532
1.0532 0.9020 0.6319 0.6319 0.6887 0.6887 0.6747 0.0378 0.5415 0.5351
0.5165 0.4097 0.1672 0.1686 0.1780 0.1905 0.1905 0.3640 0.3468 0.2113
0.3243 0.3073 0.3073 0.2931 0.2875 0.2744 0.2515 0.2583 0.2583 0.2400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.53385237
Ewald energy TEWEN = 353129.41111609
-Hartree energ DENC = -403093.09584365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.66762855
PAW double counting = 60794.21374853 -59172.24421752
entropy T*S EENTRO = -0.00163081
eigenvalues EBANDS = -2472.48214815
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.04686128 eV
energy without entropy = -414.04523047 energy(sigma->0) = -414.04631768
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3909
total energy-change (2. order) :-0.3695554E-04 (-0.9025072E-07)
number of electron 674.0000009 magnetization 0.0021479
augmentation part 200.0852210 magnetization 0.0025610
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.252111 electrons x Angstroem
Tr[quadrupol] -14398.544251
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001859 eV
added-field ion interaction -8.888439 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18954E-03 rms(broyden)= 0.18674E-03
rms(prec ) = 0.21779E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1107
9.0927 7.0446 3.4943 3.4943 2.9674 2.2066 1.3839 1.1916 1.1916 1.0733
1.0733 0.8329 0.6319 0.6319 0.7159 0.7159 0.6429 0.6429 0.0306 0.5379
0.5037 0.5037 0.4038 0.3620 0.1778 0.1673 0.1686 0.1958 0.1958 0.2092
0.3271 0.2261 0.3077 0.2947 0.2947 0.2849 0.2849 0.2665 0.2516 0.2589
0.2559
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.76200503
Ewald energy TEWEN = 353129.41111609
-Hartree energ DENC = -403093.21046608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.66778781
PAW double counting = 60794.18903623 -59172.21947477
entropy T*S EENTRO = -0.00163295
eigenvalues EBANDS = -2471.59590290
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.04689823 eV
energy without entropy = -414.04526528 energy(sigma->0) = -414.04635392
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3696
total energy-change (2. order) :-0.2481433E-04 (-0.7294265E-07)
number of electron 674.0000009 magnetization 0.0010395
augmentation part 200.0851825 magnetization 0.0005926
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.252426 electrons x Angstroem
Tr[quadrupol] -14398.545868
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001864 eV
added-field ion interaction -8.899574 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23915E-03 rms(broyden)= 0.23702E-03
rms(prec ) = 0.30200E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1129
9.3906 7.0723 3.5182 3.5182 2.9902 2.2048 1.4794 1.2015 1.2015 1.2064
0.9587 0.9587 0.9437 0.6168 0.6168 0.6722 0.6722 0.6607 0.0322 0.5576
0.5376 0.4355 0.3928 0.3928 0.3558 0.1672 0.1686 0.1792 0.1949 0.1949
0.2022 0.3272 0.2267 0.3049 0.2950 0.2950 0.2852 0.2852 0.2661 0.2517
0.2557 0.2557
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.75086527
Ewald energy TEWEN = 353129.41111609
-Hartree energ DENC = -403093.24583598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.66793545
PAW double counting = 60794.18897740 -59172.21946752
entropy T*S EENTRO = -0.00163332
eigenvalues EBANDS = -2471.54951374
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.04692305 eV
energy without entropy = -414.04528973 energy(sigma->0) = -414.04637861
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2967
total energy-change (2. order) :-0.1129849E-04 (-0.2976250E-07)
number of electron 674.0000009 magnetization 0.0004925
augmentation part 200.0851880 magnetization 0.0002630
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.252685 electrons x Angstroem
Tr[quadrupol] -14398.509593
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001868 eV
added-field ion interaction -9.662596 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19737E-03 rms(broyden)= 0.19479E-03
rms(prec ) = 0.27168E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1322
9.3773 7.4580 3.6514 3.6514 2.9902 2.1866 1.8409 1.3713 1.1841 1.1841
1.0843 1.0843 0.8635 0.6220 0.6220 0.6914 0.6914 0.7031 0.0325 0.5427
0.5427 0.5544 0.5302 0.4053 0.3638 0.1673 0.1685 0.1792 0.1885 0.1885
0.2001 0.3276 0.3029 0.3029 0.2344 0.3043 0.2945 0.2858 0.2858 0.2634
0.2529 0.2518 0.2586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.98783996
Ewald energy TEWEN = 353129.41111609
-Hartree energ DENC = -403093.26793252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.66790224
PAW double counting = 60794.14683318 -59172.17728492
entropy T*S EENTRO = -0.00163352
eigenvalues EBANDS = -2470.76440816
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.04693435 eV
energy without entropy = -414.04530082 energy(sigma->0) = -414.04638984
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3055
total energy-change (2. order) :-0.7804018E-05 (-0.3462982E-07)
number of electron 674.0000009 magnetization 0.0004925
augmentation part 200.0851880 magnetization 0.0002630
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.252994 electrons x Angstroem
Tr[quadrupol] -14398.473954
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001873 eV
added-field ion interaction -10.429259 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.22117229
Ewald energy TEWEN = 353129.41111609
-Hartree energ DENC = -403093.30242720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.66788531
PAW double counting = 60794.10241428 -59172.13276498
entropy T*S EENTRO = -0.00163327
eigenvalues EBANDS = -2469.96333797
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.04694215 eV
energy without entropy = -414.04530888 energy(sigma->0) = -414.04639773
--------------------------------------------------------------------------------------------------------
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 -73.7905 2 -73.7792 3 -73.7850 4 -73.7920 5 -73.7906
6 -73.7923 7 -73.7894 8 -73.7931 9 -73.7964 10 -73.7799
11 -73.7889 12 -73.7770 13 -73.7927 14 -73.7860 15 -73.7951
16 -73.7854 17 -74.3021 18 -74.3154 19 -74.2988 20 -74.3035
21 -74.2986 22 -74.3126 23 -74.2985 24 -74.3225 25 -74.3073
26 -74.3020 27 -74.3055 28 -74.3002 29 -74.3149 30 -74.3083
31 -74.3076 32 -74.3154 33 -74.3249 34 -74.2996 35 -74.3318
36 -74.3066 37 -74.2977 38 -74.2916 39 -74.3032 40 -74.3034
41 -74.3071 42 -74.3052 43 -74.3094 44 -74.3052 45 -74.2937
46 -74.3053 47 -74.3294 48 -74.2948 49 -73.8069 50 -73.7688
51 -73.8223 52 -73.7868 53 -73.8384 54 -73.7645 55 -73.8035
56 -73.7930 57 -73.7867 58 -73.7879 59 -73.7862 60 -73.7993
61 -73.8006 62 -73.8514 63 -73.7738 64 -73.7887 65 -37.7946
66 -37.8992 67 -38.9962 68 -39.6641 69 -75.4005 70 -76.0037
71 -76.9904 72 -76.6613 73 -95.1475
E-fermi : -0.1385 XC(G=0): -5.1576 alpha+bet : -5.3993
Fermi energy: -0.1384849316
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.5462 1.00000
2 -20.6351 1.00000
3 -20.3017 1.00000
4 -18.3555 1.00000
5 -11.5765 1.00000
6 -9.7375 1.00000
7 -8.3895 1.00000
8 -8.2882 1.00000
9 -8.0283 1.00000
10 -7.8991 1.00000
11 -7.8978 1.00000
12 -7.8950 1.00000
13 -7.8936 1.00000
14 -7.8891 1.00000
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16 -7.3459 1.00000
17 -7.2282 1.00000
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19 -6.9677 1.00000
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25 -6.8160 1.00000
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31 -6.4798 1.00000
32 -6.3639 1.00000
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35 -6.0723 1.00000
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55 -5.8932 1.00000
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63 -5.6959 1.00000
64 -5.6899 1.00000
65 -5.5778 1.00000
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71 -5.4704 1.00000
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80 -5.1244 1.00000
81 -5.0829 1.00000
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84 -5.0612 1.00000
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86 -5.0544 1.00000
87 -5.0274 1.00000
88 -5.0226 1.00000
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91 -5.0157 1.00000
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96 -4.6202 1.00000
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274 -1.4617 1.00000
275 -1.4086 1.00000
276 -1.4039 1.00000
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280 -1.3593 1.00000
281 -1.3564 1.00000
282 -1.3501 1.00000
283 -1.3451 1.00000
284 -1.3397 1.00000
285 -1.3268 1.00000
286 -1.3163 1.00000
287 -1.2777 1.00000
288 -1.2065 1.00000
289 -1.2034 1.00000
290 -1.1968 1.00000
291 -1.1937 1.00000
292 -1.1853 1.00000
293 -1.1811 1.00000
294 -1.1691 1.00000
295 -1.0821 1.00000
296 -1.0797 1.00000
297 -1.0768 1.00000
298 -0.9019 1.00000
299 -0.8957 1.00000
300 -0.8626 1.00000
301 -0.6786 1.00000
302 -0.6749 1.00000
303 -0.6721 1.00000
304 -0.6697 1.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
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| |
| 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) -37.74374
E6 (eV) : -19.9649
E8 (eV) : -17.7789
% E8 : 47.10
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65230 1353.65230 1353.65230
Ewald 388753.34307387968.12487************ -507.58971 -155.47951 40.32458
Hartree399034.99866398429.82776************ -323.80229 -145.32858 62.07481
E(xc) -2988.65241 -2989.38153 -3007.36975 -0.83081 -0.12785 -0.09680
Local ************************805783.00707 812.30930 302.65228 -111.13512
n-local 308.89484 309.79311 245.04898 -0.03100 0.96499 -0.41024
augment 3335.25764 3335.68315 3450.39057 0.83618 -0.68691 0.29894
Kinetic 9847.17300 9846.39164 10163.69446 22.59388 -5.42800 11.23965
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.65224 -39.45595 -26.56577 -0.05331 -0.00918 -0.01565
-------------------------------------------------------------------------------------
Total -74.52231 -70.85345 -1.84223 3.43224 -3.44275 2.28018
in kB -38.60681 -36.70613 -0.95438 1.77810 -1.78354 1.18126
external pressure = -25.42 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
11.086899000 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449160 9.601536380 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412000 0.000000000 0.000000000 0.034420550
length of vectors
11.086899000 11.086899000 29.052412000 0.104149999 0.104149999 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.609E+00 0.342E+00 0.287E+04 0.596E+00 -.304E+00 -.287E+04 0.147E-01 -.411E-01 -.101E+01 0.333E-03 -.541E-04 -.353E-02
0.279E+00 -.927E+00 0.287E+04 -.267E+00 0.924E+00 -.287E+04 -.714E-02 0.152E-03 -.987E+00 -.208E-03 -.113E-03 -.364E-02
0.178E+00 -.426E+00 0.287E+04 -.155E+00 0.439E+00 -.287E+04 -.252E-01 -.168E-01 -.103E+01 0.429E-03 0.391E-03 -.351E-02
0.101E+01 -.184E+01 0.287E+04 -.100E+01 0.184E+01 -.287E+04 -.939E-02 -.287E-02 -.103E+01 0.511E-04 0.439E-03 -.359E-02
0.537E+00 0.177E+01 0.287E+04 -.550E+00 -.174E+01 -.287E+04 0.182E-01 -.258E-01 -.104E+01 -.284E-04 -.118E-04 -.346E-02
0.360E+00 0.896E+00 0.287E+04 -.354E+00 -.883E+00 -.286E+04 -.542E-02 -.129E-01 -.109E+01 0.344E-03 0.449E-04 -.350E-02
-.671E+00 0.228E+01 0.287E+04 0.674E+00 -.225E+01 -.287E+04 -.501E-02 -.370E-01 -.106E+01 0.641E-03 -.266E-04 -.341E-02
0.121E+01 0.114E+00 0.287E+04 -.120E+01 -.123E+00 -.287E+04 -.721E-02 0.140E-01 -.105E+01 -.515E-03 -.652E-04 -.361E-02
-.265E+00 -.196E+01 0.287E+04 0.259E+00 0.197E+01 -.286E+04 0.938E-02 -.493E-02 -.102E+01 0.254E-05 -.123E-03 -.376E-02
-.124E+00 -.750E+00 0.287E+04 0.982E-01 0.775E+00 -.287E+04 0.304E-01 -.265E-01 -.102E+01 -.307E-03 0.860E-04 -.366E-02
-.124E+01 -.104E+01 0.287E+04 0.122E+01 0.103E+01 -.287E+04 0.222E-01 0.540E-02 -.988E+00 0.155E-03 -.629E-03 -.385E-02
0.411E+00 -.111E+01 0.288E+04 -.415E+00 0.114E+01 -.288E+04 0.672E-02 -.342E-01 -.103E+01 -.452E-03 0.540E-03 -.361E-02
-.120E+01 0.819E+00 0.287E+04 0.120E+01 -.838E+00 -.287E+04 0.424E-05 0.208E-01 -.106E+01 0.568E-03 -.268E-03 -.371E-02
-.547E+00 0.144E+01 0.287E+04 0.556E+00 -.143E+01 -.287E+04 -.111E-01 -.159E-01 -.104E+01 0.248E-03 0.593E-04 -.367E-02
-.404E+00 0.643E+00 0.287E+04 0.408E+00 -.654E+00 -.287E+04 -.101E-02 0.977E-02 -.991E+00 -.397E-03 -.379E-03 -.380E-02
0.777E+00 0.974E+00 0.287E+04 -.781E+00 -.960E+00 -.287E+04 0.837E-02 -.131E-01 -.103E+01 -.859E-03 0.107E-03 -.372E-02
0.363E+00 -.207E+01 0.106E+04 -.371E+00 0.208E+01 -.106E+04 0.976E-02 -.183E-01 -.368E+00 0.289E-04 -.502E-03 -.133E-01
-.191E+01 0.384E+00 0.107E+04 0.191E+01 -.346E+00 -.107E+04 -.457E-02 -.377E-01 -.432E+00 0.763E-04 -.261E-03 -.128E-01
-.248E+01 -.286E+01 0.107E+04 0.249E+01 0.289E+01 -.107E+04 -.126E-01 -.268E-01 -.371E+00 -.625E-04 -.193E-03 -.129E-01
0.337E+01 0.710E+00 0.107E+04 -.337E+01 -.672E+00 -.107E+04 0.377E-02 -.345E-01 -.316E+00 -.497E-03 0.842E-05 -.129E-01
-.652E-01 0.121E+01 0.106E+04 0.685E-01 -.122E+01 -.106E+04 -.505E-02 0.865E-02 -.375E+00 -.310E-03 -.306E-03 -.131E-01
0.294E+01 0.413E+01 0.106E+04 -.287E+01 -.412E+01 -.106E+04 -.712E-01 -.721E-02 -.431E+00 -.698E-03 -.489E-04 -.128E-01
0.266E+00 -.181E+01 0.106E+04 -.236E+00 0.182E+01 -.106E+04 -.311E-01 -.116E-01 -.359E+00 -.296E-03 0.129E-04 -.130E-01
0.808E+00 0.241E+01 0.106E+04 -.736E+00 -.240E+01 -.106E+04 -.681E-01 -.586E-02 -.450E+00 -.242E-03 0.140E-03 -.129E-01
-.330E+01 0.299E+00 0.108E+04 0.328E+01 -.259E+00 -.108E+04 0.146E-01 -.314E-01 -.385E+00 0.593E-03 0.446E-04 -.123E-01
-.535E+00 -.550E+01 0.107E+04 0.532E+00 0.549E+01 -.107E+04 0.702E-02 0.843E-02 -.336E+00 0.915E-04 0.366E-03 -.125E-01
0.181E+01 0.756E+00 0.108E+04 -.181E+01 -.763E+00 -.108E+04 -.439E-02 0.169E-01 -.310E+00 -.176E-03 0.293E-03 -.124E-01
0.246E+01 -.470E+01 0.107E+04 -.247E+01 0.469E+01 -.107E+04 0.179E-01 0.524E-02 -.345E+00 -.610E-04 0.670E-04 -.129E-01
-.275E+01 0.369E+01 0.106E+04 0.273E+01 -.369E+01 -.106E+04 0.237E-01 0.784E-02 -.402E+00 0.544E-03 0.270E-03 -.126E-01
-.119E+00 0.479E+00 0.106E+04 0.905E-01 -.501E+00 -.106E+04 0.350E-01 0.233E-01 -.420E+00 0.417E-03 -.122E-03 -.130E-01
-.506E+00 0.544E+01 0.106E+04 0.460E+00 -.545E+01 -.106E+04 0.428E-01 0.491E-02 -.413E+00 0.397E-03 0.980E-04 -.124E-01
-.263E-01 -.256E+01 0.105E+04 0.245E-01 0.247E+01 -.105E+04 0.475E-02 0.847E-01 -.495E+00 0.185E-03 0.133E-03 -.129E-01
0.943E+01 0.170E+02 -.750E+03 -.938E+01 -.170E+02 0.750E+03 -.670E-01 -.837E-02 0.218E+00 0.669E-04 0.205E-03 -.130E-01
0.138E+02 -.534E+01 -.734E+03 -.138E+02 0.533E+01 0.734E+03 0.313E-01 0.186E-01 0.372E+00 -.715E-04 0.767E-04 -.132E-01
0.876E+01 0.921E+01 -.768E+03 -.877E+01 -.920E+01 0.768E+03 0.378E-01 0.403E-03 0.375E+00 -.454E-03 0.155E-03 -.133E-01
0.250E+01 -.422E+01 -.766E+03 -.253E+01 0.419E+01 0.766E+03 0.272E-01 0.361E-01 0.417E+00 -.100E-03 -.598E-03 -.133E-01
0.243E+01 0.134E+02 -.781E+03 -.242E+01 -.135E+02 0.780E+03 -.887E-02 0.226E-01 0.365E+00 0.302E-03 0.405E-03 -.130E-01
-.390E+01 -.556E+01 -.783E+03 0.390E+01 0.556E+01 0.783E+03 0.416E-02 0.783E-02 0.405E+00 -.263E-03 -.380E-03 -.134E-01
0.232E+01 0.618E+01 -.783E+03 -.233E+01 -.621E+01 0.783E+03 0.132E-02 0.216E-01 0.386E+00 -.382E-03 0.131E-03 -.133E-01
0.693E+01 -.590E+01 -.774E+03 -.691E+01 0.596E+01 0.774E+03 -.227E-01 -.750E-01 0.411E+00 0.480E-03 -.238E-03 -.132E-01
-.151E+02 -.746E+01 -.746E+03 0.151E+02 0.744E+01 0.746E+03 -.770E-02 0.198E-01 0.344E+00 -.843E-04 -.499E-03 -.132E-01
-.785E+01 0.136E+02 -.743E+03 0.793E+01 -.136E+02 0.742E+03 -.936E-01 0.331E-01 0.431E+00 0.512E-03 0.206E-03 -.130E-01
-.199E+01 -.804E+01 -.719E+03 0.199E+01 0.805E+01 0.718E+03 0.520E-03 -.218E-01 0.286E+00 0.254E-03 0.122E-03 -.131E-01
-.896E+01 0.516E+01 -.770E+03 0.896E+01 -.525E+01 0.770E+03 -.201E-01 0.115E+00 0.427E+00 -.127E-03 0.131E-03 -.133E-01
-.653E+01 -.152E+02 -.755E+03 0.652E+01 0.152E+02 0.755E+03 0.181E-01 -.911E-01 0.440E+00 -.344E-03 -.222E-03 -.134E-01
-.180E+01 -.900E+00 -.788E+03 0.179E+01 0.907E+00 0.788E+03 0.166E-01 -.105E-01 0.362E+00 -.234E-03 0.139E-03 -.134E-01
0.367E+01 -.180E+02 -.771E+03 -.368E+01 0.180E+02 0.771E+03 0.862E-02 0.527E-01 0.253E+00 0.125E-03 -.771E-05 -.132E-01
-.286E+01 0.615E+01 -.784E+03 0.287E+01 -.615E+01 0.784E+03 -.185E-01 0.131E-02 0.369E+00 0.313E-03 0.378E-03 -.131E-01
0.945E+01 0.548E+02 -.242E+04 -.958E+01 -.555E+02 0.242E+04 0.142E+00 0.651E+00 0.178E+01 0.446E-03 0.910E-04 -.443E-02
0.238E+02 0.577E+02 -.261E+04 -.238E+02 -.579E+02 0.261E+04 0.285E-01 0.236E+00 0.946E+00 0.182E-03 0.299E-03 -.405E-02
0.645E+02 0.551E+02 -.250E+04 -.650E+02 -.560E+02 0.250E+04 0.603E+00 0.846E+00 0.229E+01 -.135E-03 0.167E-03 -.448E-02
-.104E+02 0.636E+02 -.258E+04 0.104E+02 -.637E+02 0.258E+04 -.236E-01 0.123E+00 0.835E+00 0.302E-03 0.424E-03 -.416E-02
0.188E+02 -.790E+02 -.246E+04 -.186E+02 0.799E+02 0.246E+04 -.301E+00 -.868E+00 0.216E+01 0.954E-04 0.812E-04 -.449E-02
0.110E+02 -.236E+02 -.262E+04 -.111E+02 0.237E+02 0.262E+04 0.679E-01 -.711E-01 0.860E+00 0.165E-03 -.316E-05 -.415E-02
0.505E+02 -.289E+02 -.257E+04 -.509E+02 0.292E+02 0.257E+04 0.386E+00 -.239E+00 0.121E+01 0.543E-04 -.194E-03 -.431E-02
0.829E+01 0.676E+01 -.264E+04 -.831E+01 -.674E+01 0.264E+04 0.200E-01 -.108E-01 0.946E+00 0.279E-03 -.634E-04 -.388E-02
0.114E+02 0.187E+02 -.264E+04 -.114E+02 -.188E+02 0.264E+04 0.504E-01 0.119E+00 0.941E+00 -.269E-03 0.221E-03 -.423E-02
0.122E+00 0.116E+02 -.262E+04 -.210E+00 -.116E+02 0.261E+04 0.814E-01 0.212E-01 0.971E+00 -.276E-03 0.193E-04 -.442E-02
-.254E+02 0.192E+02 -.263E+04 0.254E+02 -.193E+02 0.263E+04 -.132E-02 0.645E-01 0.907E+00 -.216E-03 0.328E-03 -.429E-02
-.724E+02 0.210E+02 -.252E+04 0.727E+02 -.212E+02 0.252E+04 -.378E+00 0.201E+00 0.831E+00 -.458E-04 -.466E-04 -.447E-02
-.121E+02 -.210E+02 -.263E+04 0.122E+02 0.210E+02 0.263E+04 -.488E-01 -.601E-01 0.929E+00 -.289E-03 -.261E-03 -.405E-02
-.412E+02 -.788E+02 -.247E+04 0.415E+02 0.789E+02 0.247E+04 -.387E+00 -.209E+00 0.334E+00 -.125E-04 -.322E-03 -.450E-02
-.681E+01 -.483E+02 -.262E+04 0.686E+01 0.485E+02 0.262E+04 -.475E-01 -.147E+00 0.917E+00 -.155E-03 -.202E-03 -.429E-02
-.334E+02 -.290E+02 -.261E+04 0.334E+02 0.290E+02 0.261E+04 -.446E-01 -.506E-01 0.955E+00 -.140E-03 -.544E-03 -.408E-02
-.231E+02 0.465E+02 -.256E+03 0.223E+02 -.447E+02 0.257E+03 -.604E+00 0.150E+01 0.792E+00 0.147E-04 0.584E-06 0.357E-03
-.373E+02 -.398E+02 -.263E+03 0.381E+02 0.410E+02 0.262E+03 -.185E+01 -.179E+01 0.337E+01 0.804E-05 -.286E-04 0.292E-03
-.327E+02 0.320E+02 -.308E+03 0.387E+02 -.345E+02 0.310E+03 -.645E+01 0.314E+01 -.226E+01 0.641E-04 -.217E-04 0.389E-03
0.185E+02 -.920E+02 -.326E+03 -.185E+02 0.988E+02 0.328E+03 0.564E-01 -.749E+01 -.215E+01 -.174E-05 0.654E-04 0.408E-03
-.425E+02 -.114E+03 -.168E+04 0.281E+02 0.114E+03 0.170E+04 0.164E+02 -.671E+00 -.213E+02 0.161E-03 0.189E-04 0.212E-02
0.168E+03 -.910E+00 -.181E+04 -.199E+03 -.214E+02 0.179E+04 0.317E+02 0.226E+02 0.171E+02 0.144E-04 0.333E-04 0.213E-02
-.236E+03 0.210E+03 -.161E+04 0.264E+03 -.230E+03 0.160E+04 -.296E+02 0.181E+02 0.143E+02 0.139E-03 -.110E-03 0.243E-02
0.227E+03 -.573E+02 -.163E+04 -.262E+03 0.706E+02 0.163E+04 0.381E+02 -.156E+02 0.454E+01 0.140E-04 0.130E-04 0.250E-02
-.825E+02 -.370E+01 -.172E+04 0.860E+02 0.734E+01 0.174E+04 -.475E+01 -.249E+01 -.147E+02 0.147E-03 -.685E-04 0.249E-02
-----------------------------------------------------------------------------------------------
-.430E+02 -.178E+02 -.148E+00 0.000E+00 -.497E-12 0.143E-10 0.430E+02 0.178E+02 0.678E+00 0.533E-03 -.988E-04 -.530E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00187 6.36662 0.02004 0.002908 -0.003512 -0.005092
9.61848 8.76690 0.01498 0.004972 -0.003231 0.006454
8.23285 6.36730 0.02072 -0.001283 -0.004024 -0.023967
6.84470 8.76749 0.02611 -0.000344 -0.001743 -0.009884
12.38679 3.96492 0.02135 0.005748 -0.002365 -0.006140
11.00408 1.56257 0.03025 0.000620 -0.000691 -0.002977
9.61832 3.96483 0.02334 -0.001464 -0.003459 -0.015843
2.68943 1.56518 0.02149 -0.002185 0.005498 0.002090
15.15968 8.76673 0.03003 0.002922 -0.002427 -0.001133
13.77165 6.36780 0.01665 0.004163 -0.001967 -0.004683
12.38717 8.76600 0.02172 0.002709 -0.000751 0.005228
5.45870 6.36716 0.01645 0.002234 -0.005941 -0.013330
8.23097 1.56213 0.02648 0.001658 0.001258 -0.003679
6.84712 3.96352 0.02021 -0.002311 0.000323 -0.006285
5.45991 1.56341 0.02652 0.002508 -0.001158 -0.004402
4.07320 3.96384 0.01829 0.003928 0.000298 -0.016195
12.38789 7.16173 2.31776 0.002205 -0.002638 -0.001832
11.00455 4.75814 2.31784 -0.001391 0.000796 -0.014142
9.61932 7.16456 2.31417 -0.003103 0.001913 -0.005792
13.77356 4.76046 2.30762 0.011681 0.003537 0.007423
11.00418 9.56096 2.32276 -0.002137 -0.000909 0.005560
4.07908 2.36238 2.32272 -0.003372 0.000384 -0.018126
8.23577 9.56646 2.31426 -0.001251 0.001898 -0.004524
12.39413 2.35788 2.32194 0.003876 0.008851 0.004901
8.23322 4.75983 2.31133 -0.004327 0.008900 -0.011793
6.84370 7.16180 2.31174 0.004412 0.001657 -0.001363
5.45962 4.75845 2.30647 -0.006503 0.010792 0.003671
15.15985 7.15981 2.31550 0.005991 -0.005038 0.000280
9.61965 2.35563 2.32086 -0.001488 0.004126 -0.003247
13.77298 9.56096 2.32626 0.006379 0.001165 -0.003899
6.84619 2.35951 2.32245 -0.002560 -0.002612 -0.007977
16.54739 9.55668 2.33304 0.003173 -0.005119 0.001124
5.46356 3.15427 4.57845 -0.024595 -0.003199 -0.048138
4.06880 5.55323 4.55335 0.012624 0.007291 -0.006261
2.68480 3.15291 4.57527 0.023239 0.009668 0.013041
12.38470 5.55119 4.57009 0.000939 0.005078 -0.013716
6.84571 0.75607 4.58762 0.006225 0.008055 -0.013690
11.00246 7.95748 4.58200 0.003155 0.005005 -0.018320
4.07396 0.75983 4.58353 -0.001452 -0.003281 -0.015329
13.77465 7.96320 4.57655 -0.003528 -0.007990 -0.004536
9.62394 5.55412 4.56496 -0.002766 0.000922 -0.027256
8.24259 3.15047 4.56846 -0.016206 0.017050 0.010818
6.84750 5.55820 4.55216 -0.002632 -0.014042 0.002676
11.00861 3.14421 4.57784 -0.016645 0.025911 -0.004903
8.23093 7.97473 4.56066 0.008395 -0.011949 -0.011590
1.30161 0.75658 4.58773 0.002259 -0.003458 -0.020738
5.45983 7.95489 4.58708 0.000747 -0.011235 -0.010082
9.61998 0.75279 4.59063 -0.008156 0.006028 -0.012438
6.84664 3.93979 6.83618 0.019647 0.025739 0.076931
5.45424 1.54223 6.88771 0.019888 0.028272 -0.017989
4.04865 3.94430 6.84662 0.061111 0.019516 0.012662
8.23201 1.54642 6.88652 -0.000114 0.032514 0.015306
5.45738 6.35530 6.84149 -0.016517 -0.025323 0.006900
15.15469 8.75514 6.89220 0.004004 0.001269 -0.009623
13.75590 6.36054 6.84226 -0.003741 0.008277 0.001154
12.38556 8.75513 6.88774 -0.000007 0.009295 -0.012164
2.68034 1.54674 6.88778 0.005190 -0.001677 -0.016400
12.38065 3.95049 6.87955 -0.007387 0.005261 -0.019745
11.00075 1.54846 6.89457 -0.007254 0.011182 -0.026660
9.63200 3.94897 6.86492 -0.077390 -0.013795 0.052292
9.61829 8.76024 6.88278 -0.004044 -0.003997 -0.028336
8.24988 6.37916 6.81661 -0.052249 -0.120918 0.174518
6.84742 8.75991 6.88661 -0.000888 -0.005981 -0.032031
11.00387 6.35652 6.88121 0.007633 -0.000852 -0.044209
8.30307 3.69507 9.40624 -1.309379 3.164428 1.144393
8.16074 5.41584 8.68306 -1.005507 -0.589147 2.120866
5.55934 4.83144 9.55732 -0.473417 0.606538 -0.103575
4.70805 6.17643 9.53123 0.031323 -0.696816 -0.075504
7.69893 4.93431 9.57409 1.887217 -0.480731 -5.174254
4.68913 5.22671 9.24999 0.421570 0.311503 0.164500
8.72553 3.44217 10.80405 -1.408348 -1.162230 2.002012
6.27535 4.74745 11.42776 3.123043 -2.296434 1.241255
7.73094 4.26378 11.66149 -1.234354 1.140442 -1.122262
-----------------------------------------------------------------------------------
total drift: -0.000551 0.000164 0.000270
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -451.7906870263 eV
energy without entropy= -451.7890537536 energy(sigma->0) = -451.79014260
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.791
2 0.375 0.213 7.202 7.791
3 0.375 0.214 7.202 7.791
4 0.375 0.214 7.202 7.791
5 0.375 0.214 7.202 7.792
6 0.376 0.214 7.202 7.792
7 0.375 0.214 7.202 7.792
8 0.375 0.214 7.202 7.791
9 0.376 0.214 7.201 7.791
10 0.374 0.213 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.375 0.213 7.203 7.791
13 0.375 0.214 7.202 7.791
14 0.375 0.214 7.202 7.791
15 0.375 0.215 7.201 7.791
16 0.375 0.214 7.202 7.791
17 0.365 0.273 7.197 7.835
18 0.366 0.274 7.196 7.836
19 0.365 0.273 7.198 7.836
20 0.365 0.274 7.198 7.837
21 0.365 0.272 7.198 7.835
22 0.366 0.273 7.197 7.836
23 0.365 0.273 7.198 7.836
24 0.366 0.274 7.195 7.835
25 0.366 0.274 7.197 7.837
26 0.365 0.273 7.198 7.836
27 0.366 0.274 7.198 7.837
28 0.365 0.273 7.198 7.836
29 0.365 0.273 7.196 7.835
30 0.365 0.273 7.197 7.835
31 0.366 0.273 7.197 7.836
32 0.365 0.273 7.196 7.834
33 0.366 0.275 7.194 7.835
34 0.366 0.274 7.199 7.839
35 0.366 0.275 7.194 7.835
36 0.365 0.273 7.198 7.837
37 0.365 0.272 7.198 7.835
38 0.364 0.271 7.198 7.834
39 0.365 0.273 7.198 7.835
40 0.365 0.273 7.198 7.836
41 0.366 0.274 7.198 7.838
42 0.366 0.274 7.198 7.837
43 0.367 0.274 7.198 7.839
44 0.366 0.274 7.198 7.838
45 0.366 0.273 7.201 7.841
46 0.365 0.274 7.197 7.837
47 0.366 0.274 7.193 7.833
48 0.365 0.273 7.199 7.837
49 0.369 0.214 7.215 7.797
50 0.374 0.213 7.205 7.793
51 0.365 0.212 7.209 7.786
52 0.375 0.215 7.203 7.793
53 0.364 0.215 7.209 7.788
54 0.375 0.213 7.206 7.794
55 0.376 0.215 7.208 7.800
56 0.376 0.215 7.202 7.793
57 0.375 0.215 7.203 7.792
58 0.376 0.214 7.204 7.794
59 0.375 0.214 7.202 7.792
60 0.375 0.217 7.209 7.801
61 0.376 0.216 7.201 7.794
62 0.382 0.228 7.215 7.825
63 0.375 0.214 7.205 7.793
64 0.375 0.215 7.204 7.793
65 0.780 0.346 0.160 1.286
66 1.044 0.533 0.244 1.821
67 1.123 0.623 0.332 2.078
68 1.157 0.603 0.336 2.096
69 0.155 0.615 0.000 0.770
70 0.148 0.636 0.000 0.784
71 0.156 0.617 0.000 0.773
72 0.157 0.611 0.000 0.768
73 0.536 0.656 0.079 1.272
--------------------------------------------------
tot 28.94 20.85 462.00 511.79
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.000 0.000 0.000 0.000
2 0.000 0.000 0.000 0.000
3 0.000 0.000 0.000 0.000
4 0.000 0.000 0.000 0.000
5 0.000 0.000 0.000 0.000
6 0.000 0.000 0.000 0.000
7 0.000 -0.000 0.000 0.000
8 0.000 0.000 0.000 0.000
9 0.000 -0.000 0.000 0.000
10 0.000 -0.000 0.000 0.000
11 0.000 0.000 0.000 0.000
12 0.000 0.000 0.000 0.000
13 0.000 0.000 0.000 0.000
14 0.000 0.000 0.000 0.000
15 0.000 0.000 0.000 0.000
16 0.000 0.000 0.000 0.000
17 0.000 -0.000 0.000 0.000
18 0.000 -0.000 0.000 0.000
19 0.000 0.000 0.000 0.000
20 0.000 -0.000 0.000 0.000
21 0.000 0.000 0.000 0.000
22 0.000 -0.000 0.000 0.000
23 0.000 -0.000 0.000 0.000
24 0.000 0.000 0.000 0.000
25 0.000 0.000 0.000 0.000
26 0.000 -0.000 0.000 0.000
27 0.000 -0.000 0.000 0.000
28 0.000 -0.000 0.000 0.000
29 0.000 0.000 0.000 0.000
30 0.000 -0.000 0.000 0.000
31 0.000 0.000 0.000 0.000
32 0.000 -0.000 0.000 0.000
33 0.000 0.000 0.000 0.000
34 0.000 0.000 0.000 0.000
35 0.000 0.000 0.000 0.000
36 0.000 -0.000 0.000 0.000
37 0.000 0.000 0.000 0.000
38 0.000 0.000 0.000 0.000
39 0.000 0.000 0.000 0.000
40 0.000 0.000 0.000 0.000
41 0.000 -0.000 0.000 0.000
42 0.000 0.000 0.000 0.000
43 0.000 0.000 0.000 0.000
44 0.000 0.000 0.000 0.000
45 0.000 0.000 0.000 0.000
46 0.000 0.000 0.000 0.000
47 0.000 -0.000 0.000 0.000
48 0.000 -0.000 0.000 0.000
49 0.000 -0.000 0.000 0.000
50 -0.000 -0.000 0.000 0.000
51 -0.000 -0.000 0.000 0.000
52 -0.000 -0.000 0.000 0.000
53 -0.000 -0.000 0.000 0.000
54 -0.000 -0.000 0.000 0.000
55 -0.000 -0.000 0.000 0.000
56 -0.000 -0.000 0.000 0.000
57 -0.000 -0.000 0.000 0.000
58 -0.000 -0.000 0.000 0.000
59 -0.000 -0.000 0.000 0.000
60 -0.000 -0.000 0.000 0.000
61 -0.000 -0.000 0.000 0.000
62 -0.000 -0.000 0.000 0.000
63 -0.000 -0.000 0.000 0.000
64 -0.000 -0.000 0.000 0.000
65 -0.000 -0.000 0.000 -0.000
66 -0.000 -0.000 0.000 -0.000
67 -0.000 0.000 -0.000 -0.000
68 0.000 0.000 -0.000 0.000
69 -0.000 0.000 -0.000 0.000
70 0.000 -0.000 -0.000 -0.000
71 0.000 0.000 -0.000 0.000
72 0.000 0.000 -0.000 0.000
73 -0.000 -0.000 0.000 -0.000
--------------------------------------------------
tot 0.00 -0.00 0.00 0.00
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 6208.378
User time (sec): 5166.762
System time (sec): 1041.616
Elapsed time (sec): 6211.647
Maximum memory used (kb): 215184.
Average memory used (kb): N/A
Minor page faults: 338933
Major page faults: 7
Voluntary context switches: 3742