iterations/neb1_max2_image02_iter36_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 11:28:39
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.661 0.663 0.001- 10 2.77 3 2.77 11 2.77 2 2.77 7 2.77 5 2.77 19 2.79 17 2.80
18 2.80
2 0.411 0.913 0.001- 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 12 2.77 7 2.77 14 2.77 26 2.80 25 2.80
19 2.80
4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 3 2.77 8 2.77 2 2.77 26 2.79 23 2.80
32 2.80
5 0.911 0.413 0.001- 7 2.77 8 2.77 16 2.77 6 2.77 1 2.77 10 2.77 20 2.79 18 2.79
24 2.81
6 0.911 0.163 0.001- 4 2.77 9 2.77 8 2.77 5 2.77 13 2.77 7 2.77 29 2.79 24 2.80
32 2.81
7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 13 2.77 3 2.77 25 2.79 18 2.80
29 2.81
8 0.161 0.163 0.001- 16 2.77 15 2.77 5 2.77 6 2.77 2 2.77 4 2.77 23 2.79 24 2.80
22 2.80
9 0.911 0.913 0.001- 13 2.77 6 2.77 4 2.77 12 2.77 10 2.77 11 2.77 28 2.79 30 2.80
32 2.80
10 0.911 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 28 2.80 20 2.80
17 2.80
11 0.661 0.913 0.001- 10 2.77 2 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 0.000- 9 2.77 4 2.77 16 2.77 10 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 15 2.77 13 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 31 2.80 22 2.80
21 2.80
16 0.161 0.413 0.001- 8 2.77 5 2.77 15 2.77 14 2.77 12 2.77 10 2.78 27 2.79 20 2.79
22 2.81
17 0.745 0.746 0.080- 36 2.77 40 2.77 19 2.77 38 2.77 21 2.77 30 2.77 28 2.77 20 2.77
18 2.77 11 2.80 1 2.80 10 2.80
18 0.745 0.496 0.080- 41 2.75 36 2.76 20 2.77 24 2.77 17 2.77 29 2.77 25 2.77 44 2.77
19 2.78 5 2.79 7 2.80 1 2.80
19 0.495 0.746 0.080- 45 2.76 41 2.76 21 2.77 17 2.77 38 2.77 23 2.77 26 2.78 25 2.78
18 2.78 1 2.79 3 2.80 2 2.80
20 0.995 0.496 0.079- 34 2.75 36 2.77 24 2.77 28 2.77 18 2.77 22 2.77 27 2.77 17 2.77
35 2.78 5 2.79 16 2.79 10 2.80
21 0.495 0.996 0.080- 38 2.77 19 2.77 39 2.77 30 2.77 23 2.77 17 2.77 37 2.77 31 2.77
22 2.77 11 2.80 15 2.80 2 2.81
22 0.245 0.246 0.080- 33 2.76 27 2.76 35 2.77 31 2.77 39 2.77 20 2.77 23 2.77 24 2.77
21 2.77 15 2.80 8 2.80 16 2.81
23 0.245 0.996 0.080- 45 2.75 24 2.77 21 2.77 22 2.77 19 2.77 39 2.77 32 2.77 46 2.78
26 2.78 8 2.79 4 2.80 2 2.80
24 0.995 0.246 0.080- 44 2.76 35 2.76 23 2.77 20 2.77 46 2.77 18 2.77 22 2.77 29 2.78
32 2.78 6 2.80 8 2.80 5 2.81
25 0.495 0.496 0.079- 43 2.75 41 2.76 31 2.77 27 2.77 42 2.77 18 2.77 26 2.77 29 2.77
19 2.78 7 2.79 14 2.79 3 2.80
26 0.244 0.746 0.079- 43 2.75 45 2.76 32 2.77 28 2.77 27 2.77 25 2.77 19 2.78 47 2.78
23 2.78 4 2.79 3 2.80 12 2.80
27 0.245 0.496 0.079- 43 2.75 34 2.76 22 2.76 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 2.76 20 2.77 32 2.77 40 2.77 17 2.77 26 2.77 27 2.77 30 2.77
47 2.77 9 2.79 10 2.80 12 2.80
29 0.745 0.246 0.080- 42 2.75 44 2.76 30 2.77 31 2.77 32 2.77 18 2.77 25 2.77 24 2.78
48 2.78 6 2.79 13 2.80 7 2.81
30 0.744 0.996 0.080- 40 2.76 37 2.77 21 2.77 29 2.77 17 2.77 48 2.77 31 2.77 28 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 25 2.77 27 2.77 30 2.77 29 2.77 21 2.77
37 2.78 13 2.80 15 2.80 14 2.81
32 0.995 0.995 0.080- 47 2.76 46 2.76 48 2.77 26 2.77 28 2.77 29 2.77 30 2.77 23 2.77
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 43 2.77 42 2.77 39 2.77 34 2.78
35 2.78 27 2.78 51 2.79 50 2.81
34 0.078 0.579 0.157- 20 2.75 28 2.76 27 2.76 35 2.77 36 2.77 33 2.78 47 2.78 40 2.78
43 2.78 53 2.78 51 2.80 55 2.80
35 0.078 0.329 0.158- 24 2.76 22 2.77 39 2.77 44 2.77 51 2.77 34 2.77 46 2.77 36 2.77
33 2.78 20 2.78 58 2.80 57 2.81
36 0.828 0.578 0.157- 18 2.76 41 2.76 17 2.77 20 2.77 34 2.77 35 2.77 44 2.77 38 2.78
55 2.78 40 2.78 64 2.81 58 2.81
37 0.578 0.079 0.158- 40 2.77 33 2.77 30 2.77 42 2.77 38 2.77 21 2.77 39 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 17 2.77 37 2.77 40 2.77 41 2.77 45 2.77 19 2.77 39 2.77
36 2.78 64 2.80 61 2.80 56 2.81
39 0.328 0.079 0.158- 45 2.76 35 2.77 21 2.77 22 2.77 33 2.77 37 2.77 46 2.77 38 2.77
23 2.77 61 2.80 50 2.80 57 2.80
40 0.828 0.829 0.157- 30 2.76 48 2.77 37 2.77 17 2.77 28 2.77 38 2.77 47 2.77 55 2.78
34 2.78 36 2.78 54 2.81 56 2.81
41 0.579 0.579 0.157- 62 2.75 18 2.75 36 2.76 19 2.76 25 2.76 38 2.77 42 2.77 43 2.78
44 2.78 60 2.79 45 2.80 64 2.81
42 0.579 0.328 0.157- 29 2.75 31 2.76 48 2.77 37 2.77 33 2.77 25 2.77 44 2.77 41 2.77
43 2.78 49 2.78 60 2.79 52 2.82
43 0.328 0.579 0.156- 25 2.75 26 2.75 27 2.75 33 2.77 47 2.77 41 2.78 62 2.78 42 2.78
34 2.78 45 2.79 53 2.79 49 2.80
44 0.829 0.328 0.157- 24 2.76 46 2.76 29 2.76 48 2.77 35 2.77 60 2.77 36 2.77 42 2.77
18 2.77 41 2.78 58 2.80 59 2.81
45 0.327 0.831 0.157- 62 2.74 23 2.75 46 2.76 39 2.76 19 2.76 26 2.76 47 2.77 38 2.77
43 2.79 41 2.80 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 24 2.77 39 2.77 47 2.77
23 2.78 57 2.80 63 2.80 59 2.80
47 0.078 0.829 0.158- 53 2.76 32 2.76 48 2.77 45 2.77 40 2.77 43 2.77 46 2.77 28 2.77
26 2.78 34 2.78 63 2.81 54 2.81
48 0.828 0.079 0.158- 32 2.77 44 2.77 40 2.77 42 2.77 47 2.77 46 2.77 30 2.77 37 2.77
29 2.78 52 2.80 59 2.80 54 2.80
49 0.412 0.411 0.235- 66 2.73 33 2.76 52 2.77 50 2.77 42 2.78 53 2.79 51 2.79 60 2.80
43 2.80 62 2.83
50 0.412 0.161 0.237- 61 2.75 56 2.76 57 2.77 49 2.77 52 2.78 51 2.79 39 2.80 37 2.80
33 2.81
51 0.160 0.411 0.236- 58 2.76 57 2.77 35 2.77 55 2.78 50 2.79 49 2.79 33 2.79 53 2.79
34 2.80
52 0.662 0.161 0.237- 54 2.76 56 2.77 59 2.77 49 2.77 50 2.78 60 2.78 48 2.80 37 2.80
42 2.82
53 0.161 0.663 0.235- 47 2.76 54 2.77 63 2.77 34 2.78 55 2.79 49 2.79 43 2.79 51 2.79
62 2.80
54 0.911 0.912 0.237- 52 2.76 53 2.77 59 2.77 56 2.77 55 2.77 63 2.78 48 2.80 40 2.81
47 2.81
55 0.909 0.663 0.236- 64 2.75 56 2.76 54 2.77 58 2.77 40 2.78 36 2.78 51 2.78 53 2.79
34 2.80
56 0.661 0.912 0.237- 55 2.76 50 2.76 61 2.77 52 2.77 54 2.77 64 2.77 37 2.80 38 2.81
40 2.81
57 0.161 0.161 0.237- 63 2.76 61 2.76 51 2.77 59 2.77 50 2.77 58 2.78 46 2.80 39 2.80
35 2.81
58 0.911 0.412 0.237- 60 2.74 51 2.76 64 2.77 59 2.77 55 2.77 57 2.78 44 2.80 35 2.80
36 2.81
59 0.912 0.162 0.237- 60 2.76 63 2.77 57 2.77 52 2.77 54 2.77 58 2.77 48 2.80 46 2.80
44 2.81
60 0.664 0.411 0.235- 58 2.74 59 2.76 64 2.77 44 2.77 66 2.78 52 2.78 42 2.79 41 2.79
49 2.80 62 2.81
61 0.411 0.913 0.237- 62 2.73 50 2.75 57 2.76 56 2.77 63 2.77 64 2.78 39 2.80 38 2.80
45 2.82
62 0.412 0.666 0.234- 66 2.13 61 2.73 45 2.74 64 2.75 41 2.75 63 2.75 43 2.78 53 2.80
60 2.81 49 2.83
63 0.161 0.912 0.237- 62 2.75 57 2.76 59 2.77 61 2.77 53 2.77 54 2.78 46 2.80 47 2.81
45 2.82
64 0.662 0.662 0.237- 62 2.75 55 2.75 60 2.77 56 2.77 58 2.77 61 2.78 38 2.80 36 2.81
41 2.81
65 0.530 0.420 0.322- 69 0.98 66 1.55
66 0.456 0.566 0.299- 69 0.99 65 1.55 62 2.13 49 2.73 60 2.78
67 0.248 0.508 0.329- 70 0.98 68 1.55
68 0.103 0.641 0.328- 70 0.97 67 1.55
69 0.438 0.497 0.315- 65 0.98 66 0.99
70 0.151 0.542 0.320- 68 0.97 67 0.98
71 0.599 0.350 0.383-
72 0.346 0.479 0.395-
73 0.482 0.437 0.413-
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
11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000
0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550
length of vectors
11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660915690 0.663017080 0.000613700
0.411093330 0.913011860 0.000518460
0.411009690 0.663095250 0.000508520
0.160823810 0.913079580 0.000774280
0.910971480 0.412870520 0.000647460
0.911235450 0.162672320 0.001006220
0.661145010 0.412831810 0.000644900
0.161062490 0.163090710 0.000769580
0.910942410 0.912995990 0.000949930
0.910657500 0.663152280 0.000516760
0.660930620 0.912886150 0.000756970
0.160859270 0.663071920 0.000443860
0.661121390 0.162658690 0.000860870
0.411163920 0.412777980 0.000544430
0.411109810 0.162779350 0.000890910
0.161013500 0.412850090 0.000527740
0.744522890 0.745840140 0.079732070
0.744857880 0.495602090 0.079578300
0.494616520 0.746158390 0.079506180
0.994625110 0.495847150 0.079436970
0.494688550 0.995849300 0.079914500
0.244944170 0.246274030 0.079959610
0.244589220 0.996451290 0.079572380
0.995066970 0.245860400 0.079934750
0.494653060 0.495788990 0.079345730
0.244451600 0.745884710 0.079422520
0.244624660 0.495754320 0.079301230
0.994568390 0.745685220 0.079611050
0.744821980 0.245547990 0.079810350
0.744488300 0.995797490 0.080007800
0.494623880 0.245911040 0.079837710
0.994829930 0.995469120 0.080193770
0.328688670 0.328779770 0.157620050
0.077810440 0.578573090 0.156702120
0.078270570 0.328607300 0.157575200
0.828054420 0.578294920 0.157184800
0.578112790 0.078864860 0.157830000
0.577994050 0.829030680 0.157557350
0.327913310 0.079247980 0.157678970
0.827794860 0.829402770 0.157457920
0.578862770 0.578579690 0.156775340
0.578801000 0.328364300 0.157098780
0.328256490 0.578816430 0.156427100
0.829196050 0.327733630 0.157313290
0.327003640 0.830973900 0.156634920
0.077998600 0.078996620 0.157772290
0.078128160 0.828818580 0.157573130
0.828273570 0.078699450 0.157877280
0.411644950 0.411070830 0.235297350
0.411728350 0.160838230 0.237010860
0.159967470 0.411428370 0.235753900
0.661944340 0.161403450 0.236904400
0.160711530 0.662865670 0.234948170
0.911014010 0.912050910 0.237111590
0.909468380 0.662725320 0.235542770
0.661136850 0.912181440 0.236980130
0.161344600 0.161319640 0.236957940
0.911039710 0.411735550 0.236640330
0.911584520 0.161502910 0.237078450
0.663835620 0.411241590 0.235457120
0.411335060 0.912565950 0.236718050
0.411535560 0.666211580 0.233600550
0.161394300 0.912467420 0.236816890
0.661503970 0.662113260 0.236572150
0.530498960 0.419830540 0.321878500
0.455616410 0.565872690 0.298978760
0.248200420 0.508136040 0.328538820
0.102572190 0.640535870 0.327931480
0.437595380 0.497306750 0.315072750
0.151116450 0.542201800 0.319739630
0.599323270 0.350389670 0.382783470
0.345798710 0.479444170 0.395094200
0.482065250 0.436532570 0.413155050
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065515 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716666 0.034716666 0.034420550
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 -0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970586
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000
0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550
length of vectors
11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 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)
0.66091569 0.66301708 0.00061370
0.41109333 0.91301186 0.00051846
0.41100969 0.66309525 0.00050852
0.16082381 0.91307958 0.00077428
0.91097148 0.41287052 0.00064746
0.91123545 0.16267232 0.00100622
0.66114501 0.41283181 0.00064490
0.16106249 0.16309071 0.00076958
0.91094241 0.91299599 0.00094993
0.91065750 0.66315228 0.00051676
0.66093062 0.91288615 0.00075697
0.16085927 0.66307192 0.00044386
0.66112139 0.16265869 0.00086087
0.41116392 0.41277798 0.00054443
0.41110981 0.16277935 0.00089091
0.16101350 0.41285009 0.00052774
0.74452289 0.74584014 0.07973207
0.74485788 0.49560209 0.07957830
0.49461652 0.74615839 0.07950618
0.99462511 0.49584715 0.07943697
0.49468855 0.99584930 0.07991450
0.24494417 0.24627403 0.07995961
0.24458922 0.99645129 0.07957238
0.99506697 0.24586040 0.07993475
0.49465306 0.49578899 0.07934573
0.24445160 0.74588471 0.07942252
0.24462466 0.49575432 0.07930123
0.99456839 0.74568522 0.07961105
0.74482198 0.24554799 0.07981035
0.74448830 0.99579749 0.08000780
0.49462388 0.24591104 0.07983771
0.99482993 0.99546912 0.08019377
0.32868867 0.32877977 0.15762005
0.07781044 0.57857309 0.15670212
0.07827057 0.32860730 0.15757520
0.82805442 0.57829492 0.15718480
0.57811279 0.07886486 0.15783000
0.57799405 0.82903068 0.15755735
0.32791331 0.07924798 0.15767897
0.82779486 0.82940277 0.15745792
0.57886277 0.57857969 0.15677534
0.57880100 0.32836430 0.15709878
0.32825649 0.57881643 0.15642710
0.82919605 0.32773363 0.15731329
0.32700364 0.83097390 0.15663492
0.07799860 0.07899662 0.15777229
0.07812816 0.82881858 0.15757313
0.82827357 0.07869945 0.15787728
0.41164495 0.41107083 0.23529735
0.41172835 0.16083823 0.23701086
0.15996747 0.41142837 0.23575390
0.66194434 0.16140345 0.23690440
0.16071153 0.66286567 0.23494817
0.91101401 0.91205091 0.23711159
0.90946838 0.66272532 0.23554277
0.66113685 0.91218144 0.23698013
0.16134460 0.16131964 0.23695794
0.91103971 0.41173555 0.23664033
0.91158452 0.16150291 0.23707845
0.66383562 0.41124159 0.23545712
0.41133506 0.91256595 0.23671805
0.41153556 0.66621158 0.23360055
0.16139430 0.91246742 0.23681689
0.66150397 0.66211326 0.23657215
0.53049896 0.41983054 0.32187850
0.45561641 0.56587269 0.29897876
0.24820042 0.50813604 0.32853882
0.10257219 0.64053587 0.32793148
0.43759538 0.49730675 0.31507275
0.15111645 0.54220180 0.31973963
0.59932327 0.35038967 0.38278347
0.34579871 0.47944417 0.39509420
0.48206525 0.43653257 0.41315505
position of ions in cartesian coordinates (Angst):
11.00290709 6.36598265 0.01782947
9.61898517 8.76631664 0.01506251
8.23265782 6.36673321 0.01477373
6.84464766 8.76696686 0.02249470
12.38857564 3.96419134 0.01881027
11.00454123 1.56190421 0.02923312
9.61856019 3.96381967 0.01873590
2.68976865 1.56592140 0.02235816
15.16067350 8.76616427 0.02759776
13.77251881 6.36728078 0.01501312
12.38820912 8.76510963 0.02199180
5.45913603 6.36650920 0.01289520
8.23147633 1.56177334 0.02501035
6.84674667 3.96330282 0.01581700
5.46029204 1.56293186 0.02588308
4.07375394 3.96399518 0.01533212
12.38897711 7.16121128 2.31640893
11.00550918 4.75854153 2.31194154
9.62005461 7.16426697 2.30984628
13.77601173 4.76089448 2.30783557
11.00500208 9.56168334 2.32170896
4.08087888 2.36460907 2.32301952
8.23551315 9.56746337 2.31176955
12.39512173 2.36063759 2.32229728
8.23254966 4.76033605 2.30518482
6.84498425 7.16163922 2.30741576
5.46031783 4.76000317 2.30389199
15.16034754 7.15972381 2.31289301
9.61894895 2.35763797 2.31868316
13.77421949 9.56118589 2.32441955
6.84704041 2.36112381 2.31947803
16.54791158 9.55803303 2.32982243
5.46671208 3.15679094 4.57924260
4.06996705 5.55519061 4.55257452
2.68939580 3.15513497 4.57793960
12.38630433 5.55251975 4.56659754
6.84666151 0.75722383 4.58534216
11.00385120 7.95996828 4.57742102
4.07484893 0.76090237 4.58095437
13.77543024 7.96354092 4.57453234
9.62512026 5.55525398 4.55470174
8.23737911 3.15280179 4.56409845
6.84798608 5.55752704 4.54458453
11.00998767 3.14674639 4.57033049
8.23191799 7.97862618 4.55062220
1.30267636 0.75848893 4.58366554
5.46071275 7.95793180 4.57787946
9.61925190 0.75563564 4.58671576
6.84261630 3.94691155 6.83595551
5.45638923 1.54429413 6.88573711
4.05427548 3.95034449 6.84921939
8.23364193 1.54972111 6.88264419
5.45635471 6.36452889 6.82581099
15.15622832 8.75709005 6.88866356
13.75696833 6.36318131 6.84308556
12.38658905 8.75834334 6.88484433
2.68307853 1.54891640 6.88419966
12.38304045 3.95329389 6.87497232
11.00192877 1.55067608 6.88770076
9.63957541 3.94855111 6.84059722
9.61919332 8.76203522 6.87723027
8.25576330 6.39665476 6.78665938
6.84757914 8.76108918 6.88010181
11.00441901 6.35730459 6.87299153
8.20889772 4.03101823 9.35134674
8.18825969 5.43324725 8.68605406
5.56859936 4.87888670 9.54484510
4.68798560 6.15012850 9.52720041
7.60837055 4.77490888 9.15362329
4.68108099 5.20597034 9.28920741
8.58700397 3.36427918 11.12078301
6.49160982 4.60340067 11.47843941
7.76450492 4.19138338 12.00315066
--------------------------------------------------------------------------------------------------------
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 4621 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8992
total energy-change (2. order) : 0.4225131E+04 (-0.2538457E+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 239,
dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem
Tr[quadrupol] -14413.926451
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004052 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65634443
Ewald energy TEWEN = 352976.39224153
-Hartree energ DENC = -403458.90411238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.77994205
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00195470
eigenvalues EBANDS = 2466.40240404
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4225.13133138 eV
energy without entropy = 4225.12937669 energy(sigma->0) = 4225.13067982
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10992
total energy-change (2. order) :-0.4329258E+04 (-0.3928400E+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 239,
dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem
Tr[quadrupol] -14413.926451
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004052 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65634443
Ewald energy TEWEN = 352976.39224153
-Hartree energ DENC = -403458.90411238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.77994205
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00256377
eigenvalues EBANDS = -1862.85622597
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.12668955 eV
energy without entropy = -104.12925332 energy(sigma->0) = -104.12754414
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10240
total energy-change (2. order) :-0.3232469E+03 (-0.3019771E+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 239,
dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem
Tr[quadrupol] -14413.926451
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004052 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65634443
Ewald energy TEWEN = 352976.39224153
-Hartree energ DENC = -403458.90411238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.77994205
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00934501
eigenvalues EBANDS = -2186.10991472
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.37359707 eV
energy without entropy = -427.38294207 energy(sigma->0) = -427.37671207
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10728
total energy-change (2. order) :-0.8452868E+01 (-0.8357633E+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 239,
dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem
Tr[quadrupol] -14413.926451
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004052 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65634443
Ewald energy TEWEN = 352976.39224153
-Hartree energ DENC = -403458.90411238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.77994205
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01116528
eigenvalues EBANDS = -2194.56460320
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.82646527 eV
energy without entropy = -435.83763055 energy(sigma->0) = -435.83018703
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11128
total energy-change (2. order) :-0.2893452E+00 (-0.2885605E+00)
number of electron 674.0000009 magnetization 69.8738458
augmentation part 188.3560811 magnetization 53.6107085
DIPCOR: dipole corrections for dipol
direction 3 min pos 239,
dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem
Tr[quadrupol] -14413.926451
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004052 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99667E+01 rms(broyden)= 0.99663E+01
rms(prec ) = 0.10043E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65634443
Ewald energy TEWEN = 352976.39224153
-Hartree energ DENC = -403458.90411238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.77994205
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01126363
eigenvalues EBANDS = -2194.85404674
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -436.11581046 eV
energy without entropy = -436.12707409 energy(sigma->0) = -436.11956500
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9704
total energy-change (2. order) : 0.4720596E+02 (-0.1119912E+02)
number of electron 674.0000009 magnetization 67.2081725
augmentation part 199.3372780 magnetization 50.3715403
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.803435 electrons x Angstroem
Tr[quadrupol] -14401.275769
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018885 eV
added-field ion interaction 9.181544 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73525E+01 rms(broyden)= 0.73519E+01
rms(prec ) = 0.78953E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8908
0.8908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.81495195
Ewald energy TEWEN = 352976.39224153
-Hartree energ DENC = -402631.05939692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.34507214
PAW double counting = 52088.91867284 -50380.92810616
entropy T*S EENTRO = 0.01104273
eigenvalues EBANDS = -2899.35495985
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.90984843 eV
energy without entropy = -388.92089116 energy(sigma->0) = -388.91352934
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11350
total energy-change (2. order) :-0.4226973E+03 (-0.4511937E+02)
number of electron 674.0000008 magnetization 65.6971116
augmentation part 181.1648966 magnetization 46.7939392
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -6.519325 electrons x Angstroem
Tr[quadrupol] -14406.865053
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.243408 eV
added-field ion interaction -346.820094 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15005E+02 rms(broyden)= 0.15005E+02
rms(prec ) = 0.20332E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5970
1.0474 0.1466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1005.58879027
Ewald energy TEWEN = 352976.39224153
-Hartree energ DENC = -403416.24020248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.41527451
PAW double counting = 55954.56373627 -54278.88059165
entropy T*S EENTRO = -0.00017390
eigenvalues EBANDS = -2139.39690352
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -811.60719565 eV
energy without entropy = -811.60702176 energy(sigma->0) = -811.60713769
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10039
total energy-change (2. order) : 0.3129277E+03 (-0.1178360E+02)
number of electron 674.0000009 magnetization 62.8374993
augmentation part 195.8417177 magnetization 50.7425250
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 2.458486 electrons x Angstroem
Tr[quadrupol] -14414.747883
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.176825 eV
added-field ion interaction 108.782773 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91779E+01 rms(broyden)= 0.91776E+01
rms(prec ) = 0.10306E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6225
1.3857 0.3232 0.1586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1462.25824029
Ewald energy TEWEN = 352976.39224153
-Hartree energ DENC = -403137.02069195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.33865554
PAW double counting = 57894.29251584 -56243.13905224
entropy T*S EENTRO = -0.00835340
eigenvalues EBANDS = -2537.74371860
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -498.67952968 eV
energy without entropy = -498.67117628 energy(sigma->0) = -498.67674522
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10165
total energy-change (2. order) : 0.7774204E+02 (-0.6571396E+01)
number of electron 674.0000009 magnetization 60.2574562
augmentation part 200.5643599 magnetization 49.6708452
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.224439 electrons x Angstroem
Tr[quadrupol] -14392.022122
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001474 eV
added-field ion interaction -7.252354 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58274E+01 rms(broyden)= 0.58272E+01
rms(prec ) = 0.77552E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7105
1.6830 0.6653 0.3737 0.1199
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.39846454
Ewald energy TEWEN = 352976.39224153
-Hartree energ DENC = -402503.80451766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.87980247
PAW double counting = 60722.80113801 -59102.05409202
entropy T*S EENTRO = -0.01742466
eigenvalues EBANDS = -2951.48373856
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -420.93749304 eV
energy without entropy = -420.92006838 energy(sigma->0) = -420.93168482
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10332
total energy-change (2. order) : 0.1945232E+02 (-0.4209749E+01)
number of electron 674.0000009 magnetization 58.4437660
augmentation part 199.6088873 magnetization 44.7240902
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -2.897111 electrons x Angstroem
Tr[quadrupol] -14424.763130
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.245549 eV
added-field ion interaction -93.615262 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45689E+01 rms(broyden)= 0.45684E+01
rms(prec ) = 0.67388E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6946
1.7793 0.6138 0.6138 0.3422 0.1238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1259.79148164
Ewald energy TEWEN = 352976.39224153
-Hartree energ DENC = -403298.46425044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.23187382
PAW double counting = 61231.55538938 -59603.33907296
entropy T*S EENTRO = 0.00199184
eigenvalues EBANDS = -2060.60545894
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.48517083 eV
energy without entropy = -401.48716266 energy(sigma->0) = -401.48583477
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10354
total energy-change (2. order) : 0.1563868E+02 (-0.2555634E+01)
number of electron 674.0000009 magnetization 56.7628946
augmentation part 199.2208976 magnetization 39.7408257
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -1.418904 electrons x Angstroem
Tr[quadrupol] -14439.636590
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.058900 eV
added-field ion interaction -62.783476 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43489E+01 rms(broyden)= 0.43486E+01
rms(prec ) = 0.53658E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6681
2.0711 0.6808 0.4559 0.4559 0.1251 0.2198
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1290.80991660
Ewald energy TEWEN = 352976.39224153
-Hartree energ DENC = -403588.49331446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.00743015
PAW double counting = 61641.79271214 -60014.41932351
entropy T*S EENTRO = -0.02422973
eigenvalues EBANDS = -1788.86255359
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.84648755 eV
energy without entropy = -385.82225782 energy(sigma->0) = -385.83841097
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10029
total energy-change (2. order) : 0.1188090E+02 (-0.8199132E+00)
number of electron 674.0000009 magnetization 55.6177355
augmentation part 200.3628717 magnetization 38.9034119
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.574139 electrons x Angstroem
Tr[quadrupol] -14432.152360
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009644 eV
added-field ion interaction -25.404426 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30650E+01 rms(broyden)= 0.30643E+01
rms(prec ) = 0.39349E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6416
2.0909 0.4571 0.4571 0.5885 0.4980 0.1244 0.2752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.23822254
Ewald energy TEWEN = 352976.39224153
-Hartree energ DENC = -403387.76060611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.36367600
PAW double counting = 62315.13356361 -60696.60272344
entropy T*S EENTRO = -0.00361233
eigenvalues EBANDS = -2004.67698256
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.96558743 eV
energy without entropy = -373.96197510 energy(sigma->0) = -373.96438332
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10150
total energy-change (2. order) : 0.6278980E+00 (-0.3692576E+00)
number of electron 674.0000009 magnetization 54.9377925
augmentation part 200.8541260 magnetization 39.2143393
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.119547 electrons x Angstroem
Tr[quadrupol] -14424.552906
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000418 eV
added-field ion interaction -3.506263 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22343E+01 rms(broyden)= 0.22343E+01
rms(prec ) = 0.28158E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6098
2.0835 0.5039 0.5039 0.5284 0.5284 0.1245 0.3703 0.2359
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.14561107
Ewald energy TEWEN = 352976.39224153
-Hartree energ DENC = -403216.55563302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.61918485
PAW double counting = 62312.54826564 -60695.37802926
entropy T*S EENTRO = -0.00561891
eigenvalues EBANDS = -2193.05434460
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.33768939 eV
energy without entropy = -373.33207048 energy(sigma->0) = -373.33581642
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10126
total energy-change (2. order) : 0.9579029E+00 (-0.1354685E+00)
number of electron 674.0000009 magnetization 53.5386917
augmentation part 200.9613934 magnetization 37.8213846
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.006977 electrons x Angstroem
Tr[quadrupol] -14421.166309
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.267074 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15206E+01 rms(broyden)= 0.15205E+01
rms(prec ) = 0.17984E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6211
2.0706 0.6847 0.6847 0.5736 0.5736 0.4279 0.1245 0.2497 0.2004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.38521760
Ewald energy TEWEN = 352976.39224153
-Hartree energ DENC = -403141.11152180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.34187466
PAW double counting = 62286.84385336 -60669.56252047
entropy T*S EENTRO = -0.01635054
eigenvalues EBANDS = -2269.60321417
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.37978651 eV
energy without entropy = -372.36343596 energy(sigma->0) = -372.37433633
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10426
total energy-change (2. order) :-0.3728469E+01 (-0.1300018E+00)
number of electron 674.0000009 magnetization 51.7982917
augmentation part 201.1029390 magnetization 36.1619926
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.212674 electrons x Angstroem
Tr[quadrupol] -14415.407309
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001323 eV
added-field ion interaction 6.237675 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11328E+01 rms(broyden)= 0.11328E+01
rms(prec ) = 0.11666E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6329
2.0714 0.9249 0.9249 0.5593 0.5593 0.3956 0.1245 0.2793 0.2793 0.2102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.88864402
Ewald energy TEWEN = 352976.39224153
-Hartree energ DENC = -403025.90973248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.80533800
PAW double counting = 62261.75709033 -60644.07395253
entropy T*S EENTRO = -0.01457384
eigenvalues EBANDS = -2391.90394394
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.10825558 eV
energy without entropy = -376.09368174 energy(sigma->0) = -376.10339764
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10405
total energy-change (2. order) :-0.5027322E+01 (-0.1107112E+00)
number of electron 674.0000009 magnetization 48.3970442
augmentation part 201.1471297 magnetization 33.0720051
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.419917 electrons x Angstroem
Tr[quadrupol] -14411.925458
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005159 eV
added-field ion interaction 22.339044 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10563E+01 rms(broyden)= 0.10563E+01
rms(prec ) = 0.11588E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6807
2.0599 1.2237 1.2237 0.6166 0.6166 0.4267 0.4267 0.1245 0.3154 0.2612
0.1928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.98617767
Ewald energy TEWEN = 352976.39224153
-Hartree energ DENC = -402952.95650015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.38101961
PAW double counting = 62260.80813079 -60642.48736307
entropy T*S EENTRO = -0.00418027
eigenvalues EBANDS = -2483.20573655
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.13557713 eV
energy without entropy = -381.13139686 energy(sigma->0) = -381.13418370
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11628
total energy-change (2. order) :-0.7477268E+01 (-0.2567628E+00)
number of electron 674.0000009 magnetization 45.8690322
augmentation part 200.8449333 magnetization 31.4687750
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.685161 electrons x Angstroem
Tr[quadrupol] -14409.966539
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013734 eV
added-field ion interaction 46.671090 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10305E+01 rms(broyden)= 0.10305E+01
rms(prec ) = 0.11253E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6802
1.9052 1.6305 1.0016 0.6440 0.6440 0.7338 0.3876 0.3876 0.1245 0.2722
0.2396 0.1920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1400.30964834
Ewald energy TEWEN = 352976.39224153
-Hartree energ DENC = -402919.75629288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.12695053
PAW double counting = 62245.44803102 -60625.14927896
entropy T*S EENTRO = -0.00213665
eigenvalues EBANDS = -2545.93264148
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.61284523 eV
energy without entropy = -388.61070858 energy(sigma->0) = -388.61213301
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10850
total energy-change (2. order) :-0.3322423E+01 (-0.1193932E+00)
number of electron 674.0000009 magnetization 44.3472191
augmentation part 200.6574315 magnetization 30.3946040
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.801510 electrons x Angstroem
Tr[quadrupol] -14409.224158
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018794 eV
added-field ion interaction 54.596449 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72168E+00 rms(broyden)= 0.72167E+00
rms(prec ) = 0.77247E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6863
1.9423 1.9423 0.8594 0.8594 0.6526 0.6526 0.4354 0.4354 0.1245 0.3301
0.2484 0.2484 0.1909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1408.22994709
Ewald energy TEWEN = 352976.39224153
-Hartree energ DENC = -402915.92091971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.08911818
PAW double counting = 62212.84462010 -60591.21417065
entropy T*S EENTRO = -0.00679992
eigenvalues EBANDS = -2560.29993802
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.93526808 eV
energy without entropy = -391.92846817 energy(sigma->0) = -391.93300144
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10323
total energy-change (2. order) :-0.2474709E+01 (-0.3801939E-01)
number of electron 674.0000009 magnetization 42.3637037
augmentation part 200.6088394 magnetization 28.8964707
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.770011 electrons x Angstroem
Tr[quadrupol] -14408.919331
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017346 eV
added-field ion interaction 52.450793 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73532E+00 rms(broyden)= 0.73531E+00
rms(prec ) = 0.82952E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6943
2.0705 2.0705 0.8222 0.8222 0.6353 0.6353 0.5839 0.5839 0.3873 0.1245
0.2962 0.2663 0.2310 0.1909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1406.08573952
Ewald energy TEWEN = 352976.39224153
-Hartree energ DENC = -402916.68545501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.25200686
PAW double counting = 62193.51525049 -60571.59157002
entropy T*S EENTRO = -0.01078738
eigenvalues EBANDS = -2558.31803660
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.40997729 eV
energy without entropy = -394.39918991 energy(sigma->0) = -394.40638150
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11088
total energy-change (2. order) :-0.2549049E+01 (-0.5198017E-01)
number of electron 674.0000009 magnetization 38.8575429
augmentation part 200.5554882 magnetization 26.0839493
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.704336 electrons x Angstroem
Tr[quadrupol] -14409.109436
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014513 eV
added-field ion interaction 47.977253 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76579E+00 rms(broyden)= 0.76578E+00
rms(prec ) = 0.89822E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7359
2.3060 2.3060 1.0851 1.0851 0.7567 0.6109 0.6109 0.4402 0.4402 0.1245
0.3448 0.2710 0.1908 0.2451 0.2214
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1401.61503207
Ewald energy TEWEN = 352976.39224153
-Hartree energ DENC = -402928.10318614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.42197481
PAW double counting = 62170.71798490 -60548.55546095
entropy T*S EENTRO = -0.01186234
eigenvalues EBANDS = -2543.38638385
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.95902666 eV
energy without entropy = -396.94716432 energy(sigma->0) = -396.95507254
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12198
total energy-change (2. order) :-0.3510392E+01 (-0.1200863E+00)
number of electron 674.0000009 magnetization 33.5041141
augmentation part 200.4641729 magnetization 21.9315048
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.589649 electrons x Angstroem
Tr[quadrupol] -14410.109372
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010172 eV
added-field ion interaction 36.646481 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69731E+00 rms(broyden)= 0.69730E+00
rms(prec ) = 0.81967E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7829
2.8646 2.4791 1.2374 1.2374 0.7680 0.6172 0.6172 0.5238 0.4248 0.4248
0.1245 0.3144 0.2561 0.2420 0.1909 0.2036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1390.28860197
Ewald energy TEWEN = 352976.39224153
-Hartree energ DENC = -402961.79736892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.85985491
PAW double counting = 62118.70895475 -60496.01471532
entropy T*S EENTRO = -0.01761164
eigenvalues EBANDS = -2499.84000877
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.46941817 eV
energy without entropy = -400.45180653 energy(sigma->0) = -400.46354763
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12884
total energy-change (2. order) :-0.4059691E+01 (-0.2023844E+00)
number of electron 674.0000009 magnetization 27.4018430
augmentation part 200.2613541 magnetization 17.6480415
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.362005 electrons x Angstroem
Tr[quadrupol] -14412.622906
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003834 eV
added-field ion interaction 19.258235 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51670E+00 rms(broyden)= 0.51668E+00
rms(prec ) = 0.58266E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8844
4.6855 2.2366 1.3718 1.3718 0.7708 0.7708 0.6274 0.6274 0.4420 0.4420
0.3781 0.1245 0.2991 0.2611 0.2362 0.1912 0.1983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.90669367
Ewald energy TEWEN = 352976.39224153
-Hartree energ DENC = -403025.70912238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.79409559
PAW double counting = 62032.30598536 -60408.80453938
entropy T*S EENTRO = -0.01583668
eigenvalues EBANDS = -2420.34925986
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.52910885 eV
energy without entropy = -404.51327217 energy(sigma->0) = -404.52382996
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13050
total energy-change (2. order) :-0.4492619E+01 (-0.2089120E+00)
number of electron 674.0000009 magnetization 24.8439454
augmentation part 200.0293018 magnetization 17.4925570
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.006570 electrons x Angstroem
Tr[quadrupol] -14416.087436
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.290692 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58457E+00 rms(broyden)= 0.58454E+00
rms(prec ) = 0.66354E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8875
5.2438 2.2741 1.4136 1.4136 0.7632 0.7632 0.6299 0.6299 0.4377 0.4377
0.4118 0.1245 0.2825 0.2825 0.2377 0.2377 0.1908 0.2008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.36159883
Ewald energy TEWEN = 352976.39224153
-Hartree energ DENC = -403101.11970946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.22474809
PAW double counting = 61933.56786138 -60309.69426330
entropy T*S EENTRO = -0.02471695
eigenvalues EBANDS = -2326.68012094
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.02172751 eV
energy without entropy = -408.99701056 energy(sigma->0) = -409.01348853
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11496
total energy-change (2. order) :-0.1325039E+01 (-0.3880644E-01)
number of electron 674.0000009 magnetization 23.6789595
augmentation part 199.9592018 magnetization 17.4479965
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.161806 electrons x Angstroem
Tr[quadrupol] -14417.701507
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000766 eV
added-field ion interaction -13.435552 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53472E+00 rms(broyden)= 0.53471E+00
rms(prec ) = 0.59632E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8555
5.3551 2.2928 1.4269 1.4269 0.7510 0.7510 0.6311 0.6311 0.4336 0.4336
0.4121 0.1245 0.2786 0.2786 0.2281 0.2142 0.2142 0.1880 0.1836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.21597506
Ewald energy TEWEN = 352976.39224153
-Hartree energ DENC = -403138.48770251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.10813418
PAW double counting = 61874.37046338 -60250.32673498
entropy T*S EENTRO = -0.02298314
eigenvalues EBANDS = -2276.54679324
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.34676641 eV
energy without entropy = -410.32378327 energy(sigma->0) = -410.33910536
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10670
total energy-change (2. order) :-0.8004426E+00 (-0.9953560E-02)
number of electron 674.0000009 magnetization 23.5433160
augmentation part 199.4869567 magnetization 17.0472768
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.291908 electrons x Angstroem
Tr[quadrupol] -14418.859271
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002493 eV
added-field ion interaction -17.271049 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79677E+00 rms(broyden)= 0.79553E+00
rms(prec ) = 0.92259E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8127
5.3550 2.2928 1.4268 1.4268 0.7509 0.7509 0.6311 0.6311 0.4336 0.4336
0.4121 0.1245 0.2786 0.2786 0.2282 0.2142 0.2142 0.1879 0.1836 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.37875080
Ewald energy TEWEN = 352976.39224153
-Hartree energ DENC = -403157.18007504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.51819398
PAW double counting = 61845.50319162 -60221.39613141
entropy T*S EENTRO = -0.02805262
eigenvalues EBANDS = -2254.28596121
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.14720903 eV
energy without entropy = -411.11915641 energy(sigma->0) = -411.13785816
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10561
total energy-change (2. order) : 0.5560315E+00 (-0.3459405E-02)
number of electron 674.0000009 magnetization 23.3918718
augmentation part 199.6085434 magnetization 16.9027625
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.235969 electrons x Angstroem
Tr[quadrupol] -14418.266653
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001629 eV
added-field ion interaction -21.001824 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71183E+00 rms(broyden)= 0.71179E+00
rms(prec ) = 0.80980E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8029
5.4707 2.2274 1.4482 1.4482 0.7600 0.7600 0.6294 0.6294 0.4436 0.4436
0.3907 0.2359 0.2359 0.1245 0.3092 0.2588 0.2420 0.2420 0.1906 0.2029
0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.64884002
Ewald energy TEWEN = 352976.39224153
-Hartree energ DENC = -403150.34858192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.02688161
PAW double counting = 61832.74607008 -60208.59332816
entropy T*S EENTRO = -0.03017508
eigenvalues EBANDS = -2257.38375897
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.59117757 eV
energy without entropy = -410.56100249 energy(sigma->0) = -410.58111921
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10578
total energy-change (2. order) :-0.3255405E+00 (-0.1666748E-02)
number of electron 674.0000009 magnetization 23.8274379
augmentation part 199.5441850 magnetization 17.4111284
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 -0.237016 electrons x Angstroem
Tr[quadrupol] -14418.374939
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001643 eV
added-field ion interaction -24.630881 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75743E+00 rms(broyden)= 0.75740E+00
rms(prec ) = 0.86398E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8527
6.0325 2.0745 1.0745 1.3610 1.3610 0.8242 0.8242 0.6385 0.6385 0.4540
0.4540 0.4574 0.4574 0.3397 0.3397 0.1245 0.2607 0.2607 0.2340 0.1911
0.1985 0.1595
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.01976834
Ewald energy TEWEN = 352976.39224153
-Hartree energ DENC = -403157.25576157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.80600831
PAW double counting = 61845.66362034 -60221.64066785
entropy T*S EENTRO = -0.02710404
eigenvalues EBANDS = -2246.82545645
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.91671807 eV
energy without entropy = -410.88961402 energy(sigma->0) = -410.90768339
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13709
total energy-change (2. order) : 0.7116682E+00 (-0.2419625E-01)
number of electron 674.0000009 magnetization 23.2860889
augmentation part 199.9969728 magnetization 17.3683195
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 -0.050156 electrons x Angstroem
Tr[quadrupol] -14417.442127
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000074 eV
added-field ion interaction -5.511524 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57957E+00 rms(broyden)= 0.57804E+00
rms(prec ) = 0.62252E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8552
6.2423 2.0629 1.4091 1.3741 1.3741 0.8171 0.8171 0.6537 0.6537 0.5540
0.5540 0.4382 0.4382 0.3284 0.3284 0.1245 0.2536 0.2372 0.2269 0.2269
0.1913 0.1982 0.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.14069478
Ewald energy TEWEN = 352976.39224153
-Hartree energ DENC = -403125.47300100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.41303645
PAW double counting = 61887.55493424 -60263.87303198
entropy T*S EENTRO = -0.02624595
eigenvalues EBANDS = -2297.28431127
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.20504987 eV
energy without entropy = -410.17880392 energy(sigma->0) = -410.19630122
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12907
total energy-change (2. order) :-0.5317636E+00 (-0.1417863E-01)
number of electron 674.0000009 magnetization 23.2621120
augmentation part 199.9898483 magnetization 17.5095796
DIPCOR: dipole corrections for dipol
direction 3 min pos 281,
dipolmoment 0.000000 0.000000 -0.041979 electrons x Angstroem
Tr[quadrupol] -14417.824383
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000052 eV
added-field ion interaction -4.738188 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58527E+00 rms(broyden)= 0.58521E+00
rms(prec ) = 0.60487E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8342
6.2634 2.0639 1.5819 1.3827 1.3827 0.8099 0.8099 0.6618 0.6618 0.5771
0.5771 0.4370 0.4370 0.3294 0.3294 0.1245 0.2553 0.2370 0.2037 0.2037
0.1974 0.1934 0.1855 0.1150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.91405256
Ewald energy TEWEN = 352976.39224153
-Hartree energ DENC = -403131.43397059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.86106735
PAW double counting = 61891.62312412 -60267.99414640
entropy T*S EENTRO = -0.02676655
eigenvalues EBANDS = -2292.02304883
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.73681349 eV
energy without entropy = -410.71004694 energy(sigma->0) = -410.72789131
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10854
total energy-change (2. order) :-0.7167535E-01 (-0.3155028E-02)
number of electron 674.0000009 magnetization 22.5549096
augmentation part 199.9813127 magnetization 16.7659148
DIPCOR: dipole corrections for dipol
direction 3 min pos 282,
dipolmoment 0.000000 0.000000 -0.030119 electrons x Angstroem
Tr[quadrupol] -14417.974149
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000027 eV
added-field ion interaction -3.489438 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59900E+00 rms(broyden)= 0.59899E+00
rms(prec ) = 0.60965E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8104
6.3190 2.0680 1.2914 1.3800 1.3800 0.8059 0.8059 0.6679 0.6679 0.5918
0.5918 0.3277 0.4346 0.4346 0.3533 0.1245 0.3033 0.2376 0.2376 0.2631
0.2352 0.2000 0.1906 0.1944 0.1536
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.16282809
Ewald energy TEWEN = 352976.39224153
-Hartree energ DENC = -403133.83552210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.72891654
PAW double counting = 61894.99878211 -60271.35909572
entropy T*S EENTRO = -0.02592430
eigenvalues EBANDS = -2290.82134830
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.80848884 eV
energy without entropy = -410.78256454 energy(sigma->0) = -410.79984741
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12745
total energy-change (2. order) :-0.7233708E+00 (-0.1134971E-01)
number of electron 674.0000009 magnetization 21.3903776
augmentation part 199.9890086 magnetization 16.0654933
DIPCOR: dipole corrections for dipol
direction 3 min pos 282,
dipolmoment 0.000000 0.000000 -0.064610 electrons x Angstroem
Tr[quadrupol] -14418.113744
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000122 eV
added-field ion interaction -7.485457 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57276E+00 rms(broyden)= 0.57276E+00
rms(prec ) = 0.59154E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7900
6.3453 2.0662 1.3827 1.3827 1.0531 0.6492 0.8028 0.8028 0.6808 0.6808
0.6029 0.6029 0.4356 0.4356 0.3558 0.3059 0.1245 0.2275 0.2275 0.2609
0.2357 0.2115 0.1909 0.1980 0.1421 0.1373
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.16671376
Ewald energy TEWEN = 352976.39224153
-Hartree energ DENC = -403135.57195721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.16864952
PAW double counting = 61872.58024989 -60248.94102053
entropy T*S EENTRO = -0.02589693
eigenvalues EBANDS = -2285.25147303
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.53185966 eV
energy without entropy = -411.50596274 energy(sigma->0) = -411.52322736
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12967
total energy-change (2. order) :-0.3604689E+00 (-0.6329143E-02)
number of electron 674.0000009 magnetization 21.5930072
augmentation part 199.9969719 magnetization 16.9019187
DIPCOR: dipole corrections for dipol
direction 3 min pos 282,
dipolmoment 0.000000 0.000000 -0.064490 electrons x Angstroem
Tr[quadrupol] -14418.348392
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000122 eV
added-field ion interaction -7.471535 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56723E+00 rms(broyden)= 0.56723E+00
rms(prec ) = 0.58087E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8370
6.3131 2.0937 2.1034 1.3570 1.3570 0.7373 0.7373 0.7760 0.7760 0.6395
0.6395 0.6903 0.6903 0.4284 0.4284 0.3949 0.2792 0.2792 0.1245 0.2898
0.2569 0.2569 0.2343 0.1911 0.1983 0.1674 0.1604
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.18063617
Ewald energy TEWEN = 352976.39224153
-Hartree energ DENC = -403133.69484711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.94061007
PAW double counting = 61853.12148128 -60229.48306938
entropy T*S EENTRO = -0.02281121
eigenvalues EBANDS = -2287.27720325
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.89232858 eV
energy without entropy = -411.86951737 energy(sigma->0) = -411.88472484
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10174
total energy-change (2. order) : 0.3295888E-01 (-0.2100310E-03)
number of electron 674.0000009 magnetization 23.3427685
augmentation part 199.9969835 magnetization 18.5310831
DIPCOR: dipole corrections for dipol
direction 3 min pos 282,
dipolmoment 0.000000 0.000000 -0.069563 electrons x Angstroem
Tr[quadrupol] -14418.350209
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000142 eV
added-field ion interaction -8.059236 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56363E+00 rms(broyden)= 0.56363E+00
rms(prec ) = 0.57736E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8999
6.3054 3.4037 2.1321 1.3285 1.3285 1.0240 1.0240 0.9301 0.9301 0.7366
0.7366 0.6311 0.6311 0.4397 0.4397 0.3616 0.3616 0.2968 0.2968 0.1245
0.2666 0.2666 0.2494 0.2349 0.1911 0.1983 0.1692 0.1592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.59291451
Ewald energy TEWEN = 352976.39224153
-Hartree energ DENC = -403135.21405498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.95378353
PAW double counting = 61853.14828274 -60229.50446008
entropy T*S EENTRO = -0.02368516
eigenvalues EBANDS = -2285.15502510
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.85936970 eV
energy without entropy = -411.83568453 energy(sigma->0) = -411.85147464
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15077
total energy-change (2. order) : 0.1029219E+00 (-0.8487535E-02)
number of electron 674.0000009 magnetization 24.6008546
augmentation part 199.6121967 magnetization 19.5937548
DIPCOR: dipole corrections for dipol
direction 3 min pos 282,
dipolmoment 0.000000 0.000000 -0.187083 electrons x Angstroem
Tr[quadrupol] -14418.763435
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001024 eV
added-field ion interaction -21.674479 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70953E+00 rms(broyden)= 0.70819E+00
rms(prec ) = 0.77987E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9141
6.2430 4.3244 2.1092 1.2950 1.2950 1.0319 1.0319 1.0391 1.0391 0.7597
0.7597 0.6306 0.6306 0.4444 0.4444 0.3542 0.3542 0.3032 0.3032 0.1245
0.2717 0.2717 0.2628 0.2344 0.2344 0.1911 0.1983 0.1687 0.1594
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.97678993
Ewald energy TEWEN = 352976.39224153
-Hartree energ DENC = -403163.96930797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.07798727
PAW double counting = 61845.40269609 -60221.83911823
entropy T*S EENTRO = -0.03000358
eigenvalues EBANDS = -2242.71836612
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.75644777 eV
energy without entropy = -411.72644419 energy(sigma->0) = -411.74644657
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15621
total energy-change (2. order) : 0.6198476E-01 (-0.1144246E-01)
number of electron 674.0000009 magnetization 25.7812549
augmentation part 199.6198963 magnetization 20.0329062
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.403030 electrons x Angstroem
Tr[quadrupol] -14419.352676
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004752 eV
added-field ion interaction -27.453208 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81657E+00 rms(broyden)= 0.81650E+00
rms(prec ) = 0.99253E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9655
6.4648 5.6955 2.1417 1.4159 1.4159 1.0361 1.0361 1.1252 1.1252 0.7443
0.7443 0.6308 0.6308 0.4601 0.4601 0.3690 0.3690 0.3690 0.2976 0.2976
0.1245 0.3035 0.2582 0.2582 0.2362 0.2382 0.1911 0.1983 0.1690 0.1593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.19433293
Ewald energy TEWEN = 352976.39224153
-Hartree energ DENC = -403179.17418826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.73481055
PAW double counting = 61849.39873001 -60226.09359655
entropy T*S EENTRO = -0.02794834
eigenvalues EBANDS = -2222.06947820
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.69446300 eV
energy without entropy = -411.66651466 energy(sigma->0) = -411.68514689
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16328
total energy-change (2. order) : 0.6968601E+00 (-0.3611937E-01)
number of electron 674.0000009 magnetization 27.6658835
augmentation part 199.6247945 magnetization 21.0034740
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.547845 electrons x Angstroem
Tr[quadrupol] -14420.497482
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008781 eV
added-field ion interaction -24.240980 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85793E+00 rms(broyden)= 0.85792E+00
rms(prec ) = 0.10743E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0087
7.0895 6.6742 2.2189 1.4771 1.4771 1.0565 1.0565 1.1789 1.1789 0.7229
0.7229 0.6324 0.6324 0.4873 0.4229 0.4229 0.4282 0.4282 0.2948 0.2948
0.3316 0.1245 0.2681 0.2681 0.2497 0.2347 0.1983 0.1911 0.1593 0.1688
0.1797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.40253212
Ewald energy TEWEN = 352976.39224153
-Hartree energ DENC = -403199.31610041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.93698954
PAW double counting = 61846.52697335 -60223.34681400
entropy T*S EENTRO = -0.02793584
eigenvalues EBANDS = -2205.51612256
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.99760295 eV
energy without entropy = -410.96966711 energy(sigma->0) = -410.98829100
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17415
total energy-change (2. order) : 0.2086057E+01 (-0.3747603E+00)
number of electron 674.0000009 magnetization 29.0405256
augmentation part 199.6345405 magnetization 21.0406667
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.627553 electrons x Angstroem
Tr[quadrupol] -14422.165478
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011521 eV
added-field ion interaction -20.278308 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77354E+00 rms(broyden)= 0.77351E+00
rms(prec ) = 0.89544E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0005
7.6125 6.5785 2.2171 1.4757 1.4757 1.1959 1.1959 1.0700 1.0700 0.7361
0.7361 0.6323 0.6323 0.4572 0.4572 0.4548 0.4548 0.4036 0.2944 0.2944
0.3432 0.1245 0.2678 0.2678 0.2575 0.2343 0.1911 0.1987 0.2000 0.1690
0.1594 0.1573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.36246283
Ewald energy TEWEN = 352976.39224153
-Hartree energ DENC = -403231.32589620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.17506495
PAW double counting = 61831.02790507 -60207.74201435
entropy T*S EENTRO = -0.00909648
eigenvalues EBANDS = -2176.74284649
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.91154583 eV
energy without entropy = -408.90244935 energy(sigma->0) = -408.90851367
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13867
total energy-change (2. order) :-0.7411058E+00 (-0.6541688E-02)
number of electron 674.0000009 magnetization 29.1226669
augmentation part 199.6234782 magnetization 20.6462791
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.667351 electrons x Angstroem
Tr[quadrupol] -14422.829533
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013029 eV
added-field ion interaction -17.582052 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77060E+00 rms(broyden)= 0.77060E+00
rms(prec ) = 0.88549E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9743
7.4019 6.6725 2.2587 1.4941 1.4941 1.1895 1.1895 1.0621 1.0621 0.7121
0.7121 0.6327 0.6327 0.4779 0.4779 0.4417 0.4417 0.4364 0.1623 0.2950
0.2950 0.3346 0.1245 0.2821 0.2619 0.2619 0.2330 0.2267 0.1983 0.1911
0.1593 0.1699 0.1681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.05721089
Ewald energy TEWEN = 352976.39224153
-Hartree energ DENC = -403242.72015390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.72438117
PAW double counting = 61827.95879952 -60204.76644156
entropy T*S EENTRO = -0.00721476
eigenvalues EBANDS = -2168.24210779
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.65265158 eV
energy without entropy = -409.64543682 energy(sigma->0) = -409.65024666
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10903
total energy-change (2. order) :-0.8932955E-01 (-0.1869740E-03)
number of electron 674.0000009 magnetization 27.6891360
augmentation part 199.6229930 magnetization 19.1842526
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.669519 electrons x Angstroem
Tr[quadrupol] -14422.913639
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013114 eV
added-field ion interaction -15.641581 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77169E+00 rms(broyden)= 0.77169E+00
rms(prec ) = 0.88746E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9526
6.9269 6.5316 2.2482 1.5151 1.5151 1.0398 1.0398 1.1899 1.1899 0.7305
0.6332 0.6332 0.7052 0.7052 0.4859 0.4859 0.4470 0.4470 0.4278 0.2959
0.2959 0.1245 0.3410 0.2599 0.2599 0.2698 0.2698 0.2501 0.2347 0.1983
0.1911 0.1593 0.1688 0.1726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.99759712
Ewald energy TEWEN = 352976.39224153
-Hartree energ DENC = -403242.72045245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.63169256
PAW double counting = 61829.49731232 -60206.30593137
entropy T*S EENTRO = -0.00724457
eigenvalues EBANDS = -2170.17782959
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.74198113 eV
energy without entropy = -409.73473656 energy(sigma->0) = -409.73956627
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15331
total energy-change (2. order) :-0.9977654E+00 (-0.5487731E-01)
number of electron 674.0000009 magnetization 22.9639105
augmentation part 199.6118402 magnetization 14.9494017
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.687084 electrons x Angstroem
Tr[quadrupol] -14423.163733
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013811 eV
added-field ion interaction -14.001923 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73502E+00 rms(broyden)= 0.73501E+00
rms(prec ) = 0.86518E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9517
7.9156 3.6804 2.7611 2.1617 1.6069 1.6069 1.2138 1.2138 1.0118 1.0118
0.7237 0.7237 0.6340 0.6340 0.5260 0.5260 0.4858 0.4858 0.3926 0.3926
0.3568 0.3568 0.2955 0.2955 0.1245 0.2799 0.2637 0.2637 0.2369 0.2383
0.1911 0.1983 0.1593 0.1686 0.1715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.63655851
Ewald energy TEWEN = 352976.39224153
-Hartree energ DENC = -403241.62150706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.03433454
PAW double counting = 61822.06346059 -60198.89039719
entropy T*S EENTRO = -0.00942119
eigenvalues EBANDS = -2173.29564954
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.73974650 eV
energy without entropy = -410.73032530 energy(sigma->0) = -410.73660610
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17711
total energy-change (2. order) :-0.1043460E+01 (-0.7703876E-01)
number of electron 674.0000009 magnetization 19.8555347
augmentation part 199.5720529 magnetization 13.9333065
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.705155 electrons x Angstroem
Tr[quadrupol] -14423.042089
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014547 eV
added-field ion interaction -45.929062 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70297E+00 rms(broyden)= 0.70296E+00
rms(prec ) = 0.79319E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9804
8.4942 3.6028 3.6028 2.1733 1.6888 1.6888 1.2466 1.2466 1.0017 1.0017
0.7499 0.7499 0.6340 0.6340 0.5584 0.5584 0.4756 0.4756 0.4302 0.4302
0.3635 0.3635 0.2955 0.2955 0.1245 0.2896 0.2640 0.2640 0.2423 0.2355
0.2228 0.1983 0.1911 0.1593 0.1712 0.1686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1307.70868319
Ewald energy TEWEN = 352976.39224153
-Hartree energ DENC = -403248.87846477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.03901837
PAW double counting = 61804.17413796 -60181.07290946
entropy T*S EENTRO = -0.02709267
eigenvalues EBANDS = -2134.06945390
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.78320643 eV
energy without entropy = -411.75611376 energy(sigma->0) = -411.77417554
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16951
total energy-change (2. order) :-0.2815140E+00 (-0.7330037E-02)
number of electron 674.0000009 magnetization 12.5126545
augmentation part 199.5701702 magnetization 8.1550835
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.779158 electrons x Angstroem
Tr[quadrupol] -14424.696216
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017761 eV
added-field ion interaction -32.151338 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76773E+00 rms(broyden)= 0.76772E+00
rms(prec ) = 0.83731E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9964
9.1542 3.8497 3.8497 2.1975 1.7408 1.7408 1.2583 1.2583 0.9946 0.9946
0.7685 0.7685 0.6343 0.6343 0.5253 0.5253 0.5493 0.5493 0.4304 0.4304
0.3631 0.3631 0.2958 0.2958 0.1245 0.2811 0.2634 0.2634 0.2469 0.2359
0.2359 0.1983 0.1911 0.1710 0.1687 0.1593 0.1576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.48319392
Ewald energy TEWEN = 352976.39224153
-Hartree energ DENC = -403249.53116225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.52811400
PAW double counting = 61780.30027393 -60157.29805688
entropy T*S EENTRO = -0.03067148
eigenvalues EBANDS = -2146.85928648
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.06472040 eV
energy without entropy = -412.03404892 energy(sigma->0) = -412.05449658
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17781
total energy-change (2. order) :-0.2524538E+00 (-0.2899129E-01)
number of electron 674.0000009 magnetization 11.7375513
augmentation part 199.5963504 magnetization 10.7113132
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.786861 electrons x Angstroem
Tr[quadrupol] -14425.785856
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018114 eV
added-field ion interaction -23.078397 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85806E+00 rms(broyden)= 0.85805E+00
rms(prec ) = 0.90421E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9574
8.6616 3.6393 3.6393 2.2092 1.7422 1.7422 1.2659 1.2659 0.9982 0.9982
0.7597 0.7597 0.6342 0.6342 0.5362 0.5362 0.5601 0.5601 0.3168 0.4293
0.4293 0.3631 0.3631 0.2958 0.2958 0.1245 0.2846 0.2743 0.2626 0.2626
0.2366 0.2385 0.1983 0.1911 0.1593 0.1686 0.1715 0.1727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.55578181
Ewald energy TEWEN = 352976.39224153
-Hartree energ DENC = -403230.41639597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.82576426
PAW double counting = 61731.35835957 -60108.48972487
entropy T*S EENTRO = 0.00224811
eigenvalues EBANDS = -2174.49608190
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.31717416 eV
energy without entropy = -412.31942227 energy(sigma->0) = -412.31792353
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12798
total energy-change (2. order) : 0.2230237E+00 (-0.1040985E-02)
number of electron 674.0000009 magnetization 9.4906719
augmentation part 199.6012508 magnetization 8.7096318
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.772481 electrons x Angstroem
Tr[quadrupol] -14425.909585
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017458 eV
added-field ion interaction -18.047007 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84663E+00 rms(broyden)= 0.84663E+00
rms(prec ) = 0.89238E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9639
9.4710 3.5750 3.5750 2.1588 1.7151 1.7151 1.2294 1.2294 1.0072 1.0072
0.7584 0.7584 0.6330 0.6330 0.4962 0.4962 0.5610 0.5610 0.5118 0.5118
0.4371 0.4371 0.3928 0.3703 0.2958 0.2958 0.1245 0.3061 0.2638 0.2638
0.2649 0.2364 0.2390 0.1983 0.1911 0.1593 0.1686 0.1709 0.1735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.58782781
Ewald energy TEWEN = 352976.39224153
-Hartree energ DENC = -403226.22687692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.02266259
PAW double counting = 61728.41849599 -60105.56653464
entropy T*S EENTRO = 0.00505695
eigenvalues EBANDS = -2183.67765705
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.09415043 eV
energy without entropy = -412.09920739 energy(sigma->0) = -412.09583608
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17492
total energy-change (2. order) :-0.1434700E+01 (-0.6092155E-01)
number of electron 674.0000009 magnetization 9.6614127
augmentation part 199.5995781 magnetization 9.5690602
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.731642 electrons x Angstroem
Tr[quadrupol] -14425.764501
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015660 eV
added-field ion interaction -14.909963 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66810E+00 rms(broyden)= 0.66809E+00
rms(prec ) = 0.71757E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0202
10.9922 3.7366 3.7366 2.0873 1.7856 1.7856 1.0757 1.0757 1.1820 1.1820
0.8719 0.8719 0.7918 0.7918 0.6317 0.6317 0.6050 0.6050 0.5328 0.5328
0.4381 0.4381 0.3746 0.3746 0.2959 0.2959 0.1245 0.3274 0.3274 0.2646
0.2646 0.2473 0.2360 0.2360 0.1983 0.1911 0.1593 0.1715 0.1689 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.72666932
Ewald energy TEWEN = 352976.39224153
-Hartree energ DENC = -403212.21893781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.74509637
PAW double counting = 61718.64284121 -60095.63188650
entropy T*S EENTRO = 0.01530643
eigenvalues EBANDS = -2201.15081381
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.52884994 eV
energy without entropy = -413.54415637 energy(sigma->0) = -413.53395209
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17414
total energy-change (2. order) :-0.1028265E+01 (-0.2320822E-01)
number of electron 674.0000009 magnetization 3.8470635
augmentation part 199.5965425 magnetization 3.8673594
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.803537 electrons x Angstroem
Tr[quadrupol] -14425.707503
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018890 eV
added-field ion interaction -47.542122 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62224E+00 rms(broyden)= 0.62224E+00
rms(prec ) = 0.66993E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0925
14.0790 3.8293 3.8293 1.9204 1.9204 1.8967 1.0762 1.0762 1.1284 1.1284
0.9571 0.9571 0.8735 0.8735 0.6308 0.6308 0.6320 0.6320 0.5312 0.5312
0.4300 0.4300 0.3774 0.3774 0.3764 0.2958 0.2958 0.3468 0.1245 0.2946
0.2637 0.2637 0.2488 0.2373 0.2373 0.1983 0.1911 0.1593 0.1715 0.1690
0.1683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1306.09128108
Ewald energy TEWEN = 352976.39224153
-Hartree energ DENC = -403225.86777087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.84497713
PAW double counting = 61719.67570768 -60096.75038991
entropy T*S EENTRO = 0.01294128
eigenvalues EBANDS = -2154.90673586
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.55711463 eV
energy without entropy = -414.57005591 energy(sigma->0) = -414.56142839
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17454
total energy-change (2. order) :-0.3932321E+00 (-0.1534539E-01)
number of electron 674.0000009 magnetization 1.2069863
augmentation part 199.8379871 magnetization 1.4942179
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.768609 electrons x Angstroem
Tr[quadrupol] -14425.852230
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017283 eV
added-field ion interaction -56.941820 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38585E+00 rms(broyden)= 0.38542E+00
rms(prec ) = 0.43114E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1351
16.5564 3.6636 3.6636 2.0011 2.0011 1.8288 1.1806 1.1806 0.9724 0.9724
1.1140 1.1140 0.8548 0.8548 0.6317 0.6317 0.6422 0.6422 0.5829 0.4818
0.4818 0.4402 0.4402 0.4032 0.4032 0.2959 0.2959 0.1245 0.3237 0.3237
0.2643 0.2643 0.2675 0.2447 0.2362 0.2362 0.1983 0.1911 0.1593 0.1715
0.1689 0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1296.69318972
Ewald energy TEWEN = 352976.39224153
-Hartree energ DENC = -403205.95776541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.06583461
PAW double counting = 61718.99768367 -60096.42406436
entropy T*S EENTRO = 0.00144508
eigenvalues EBANDS = -2164.66954492
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.95034675 eV
energy without entropy = -414.95179183 energy(sigma->0) = -414.95082845
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16872
total energy-change (2. order) :-0.5141903E+00 (-0.1359224E-01)
number of electron 674.0000009 magnetization 0.9654111
augmentation part 200.1268133 magnetization 1.3337918
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.627687 electrons x Angstroem
Tr[quadrupol] -14424.871580
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011526 eV
added-field ion interaction -52.120075 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33502E+00 rms(broyden)= 0.33380E+00
rms(prec ) = 0.39307E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1653
18.1209 3.5946 3.5946 2.0801 2.0801 1.8160 1.1747 1.1747 1.1668 1.1668
0.9765 0.9765 0.9073 0.9073 0.6321 0.6321 0.6938 0.6938 0.5245 0.5245
0.5808 0.4406 0.4406 0.4362 0.4008 0.4008 0.2959 0.2959 0.1245 0.3352
0.3352 0.2783 0.2643 0.2643 0.2472 0.2371 0.2371 0.1983 0.1911 0.1593
0.1715 0.1690 0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1301.52069132
Ewald energy TEWEN = 352976.39224153
-Hartree energ DENC = -403164.14605520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.59017492
PAW double counting = 61745.36165754 -60123.00493903
entropy T*S EENTRO = 0.00602363
eigenvalues EBANDS = -2211.13496509
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.46453706 eV
energy without entropy = -415.47056069 energy(sigma->0) = -415.46654494
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15729
total energy-change (2. order) :-0.2053911E+00 (-0.5340135E-02)
number of electron 674.0000009 magnetization -0.0532764
augmentation part 200.1335132 magnetization 0.3536656
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.610569 electrons x Angstroem
Tr[quadrupol] -14424.708930
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010906 eV
added-field ion interaction -50.698645 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31295E+00 rms(broyden)= 0.31289E+00
rms(prec ) = 0.38116E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2087
20.2053 3.5255 3.5255 2.2908 2.2908 1.6751 1.2405 1.2405 1.1499 1.1499
0.9782 0.9782 0.9295 0.9295 0.8221 0.8221 0.6294 0.6294 0.5452 0.5452
0.5650 0.5650 0.4238 0.4238 0.4043 0.4043 0.3807 0.2959 0.2959 0.1245
0.3316 0.3031 0.2640 0.2640 0.2555 0.2465 0.2366 0.2366 0.1983 0.1911
0.1593 0.1715 0.1690 0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1302.94274172
Ewald energy TEWEN = 352976.39224153
-Hartree energ DENC = -403150.58325332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.34490789
PAW double counting = 61757.89542829 -60135.65764529
entropy T*S EENTRO = 0.00618485
eigenvalues EBANDS = -2225.96116718
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.66992819 eV
energy without entropy = -415.67611304 energy(sigma->0) = -415.67198980
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15290
total energy-change (2. order) : 0.9497313E-02 (-0.2582399E-02)
number of electron 674.0000009 magnetization 3.6556308
augmentation part 200.1659903 magnetization 4.1719107
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.657085 electrons x Angstroem
Tr[quadrupol] -14424.853254
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012631 eV
added-field ion interaction -54.561106 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29466E+00 rms(broyden)= 0.29465E+00
rms(prec ) = 0.34929E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1491
17.2479 3.3612 3.3612 2.2756 2.2756 1.2641 1.2641 0.9856 0.9856 1.0500
1.0500 0.8053 0.8053 0.7407 0.7407 0.5221 0.5221 0.5174 0.5174 0.5192
0.4371 0.4371 0.4128 0.3472 0.1451 0.1451 0.3179 0.2331 0.2331 0.1681
0.1681 0.1716 0.1925 0.1967 0.2774 0.2774 0.2655 0.2366 0.2478 0.2420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1299.07855528
Ewald energy TEWEN = 352976.39224153
-Hartree energ DENC = -403141.98380571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.15381235
PAW double counting = 61759.12261802 -60137.21545649
entropy T*S EENTRO = 0.00783563
eigenvalues EBANDS = -2230.16686480
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.66043087 eV
energy without entropy = -415.66826650 energy(sigma->0) = -415.66304275
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17512
total energy-change (2. order) : 0.1733573E-01 (-0.1270942E-01)
number of electron 674.0000009 magnetization 3.5699595
augmentation part 200.1909115 magnetization 3.1215573
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.600816 electrons x Angstroem
Tr[quadrupol] -14423.251665
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010561 eV
added-field ion interaction -48.096212 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18786E+00 rms(broyden)= 0.18785E+00
rms(prec ) = 0.19355E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1414
17.8797 3.3217 3.3217 2.2378 2.2378 1.3017 1.3017 0.9855 0.9855 1.0189
1.0189 0.8225 0.8225 0.7907 0.7907 0.5226 0.5226 0.5173 0.5173 0.5233
0.4413 0.4413 0.4042 0.3375 0.1555 0.1555 0.3071 0.3071 0.2251 0.2251
0.1671 0.1671 0.1715 0.1883 0.1910 0.2018 0.2777 0.2662 0.2371 0.2424
0.2456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1305.54551969
Ewald energy TEWEN = 352976.39224153
-Hartree energ DENC = -403107.49108830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.72751647
PAW double counting = 61794.22346872 -60172.87287927
entropy T*S EENTRO = 0.00217091
eigenvalues EBANDS = -2270.12067820
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.64309514 eV
energy without entropy = -415.64526605 energy(sigma->0) = -415.64381878
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13471
total energy-change (2. order) :-0.2387101E+00 (-0.1074214E-02)
number of electron 674.0000009 magnetization 4.0684330
augmentation part 200.1974621 magnetization 3.6091746
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.651273 electrons x Angstroem
Tr[quadrupol] -14424.137892
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012409 eV
added-field ion interaction -34.646930 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16564E+00 rms(broyden)= 0.16564E+00
rms(prec ) = 0.16915E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1645
18.7998 3.3223 3.3223 2.5916 1.8560 1.3210 1.3210 1.0269 1.0269 0.9506
0.9506 1.0354 1.0354 0.7577 0.7577 0.6023 0.6023 0.5440 0.5440 0.5192
0.5192 0.4917 0.3661 0.3661 0.3848 0.1142 0.3382 0.3161 0.2801 0.2801
0.1649 0.1696 0.1718 0.1818 0.1928 0.1928 0.2745 0.2288 0.2588 0.2489
0.2420 0.2387
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.99295313
Ewald energy TEWEN = 352976.39224153
-Hartree energ DENC = -403106.59709690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.37097683
PAW double counting = 61788.69734471 -60167.42319059
entropy T*S EENTRO = 0.00250745
eigenvalues EBANDS = -2284.26817468
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.88180521 eV
energy without entropy = -415.88431266 energy(sigma->0) = -415.88264103
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13567
total energy-change (2. order) :-0.6447067E-01 (-0.1250393E-02)
number of electron 674.0000009 magnetization 3.5703583
augmentation part 200.1911837 magnetization 3.0077901
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.644425 electrons x Angstroem
Tr[quadrupol] -14424.310137
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012149 eV
added-field ion interaction -26.591709 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16600E+00 rms(broyden)= 0.16600E+00
rms(prec ) = 0.17138E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2042
20.3721 3.3365 3.3365 2.8620 1.5683 1.5683 1.6179 1.0529 1.0529 0.9961
0.9961 1.0637 1.0637 0.7706 0.7706 0.6663 0.6663 0.5231 0.5231 0.5334
0.5334 0.5408 0.3843 0.3843 0.4028 0.1166 0.3420 0.2705 0.2705 0.3206
0.3122 0.1652 0.1698 0.1720 0.1834 0.1927 0.1927 0.2795 0.2240 0.2581
0.2378 0.2419 0.2454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.04843450
Ewald energy TEWEN = 352976.39224153
-Hartree energ DENC = -403100.73294534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.19722293
PAW double counting = 61789.47549735 -60168.24759386
entropy T*S EENTRO = 0.00435950
eigenvalues EBANDS = -2298.03412582
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.94627588 eV
energy without entropy = -415.95063538 energy(sigma->0) = -415.94772905
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14493
total energy-change (2. order) :-0.1352230E+00 (-0.1754433E-02)
number of electron 674.0000009 magnetization 2.7255010
augmentation part 200.2026281 magnetization 2.2849816
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.635668 electrons x Angstroem
Tr[quadrupol] -14423.598786
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011821 eV
added-field ion interaction -35.713341 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16452E+00 rms(broyden)= 0.16452E+00
rms(prec ) = 0.17557E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2258
21.3330 3.3538 3.3538 3.0166 1.7851 1.7851 1.5995 1.0541 1.0541 1.0220
1.0220 1.0544 1.0544 0.8173 0.8173 0.7054 0.7054 0.5192 0.5192 0.5421
0.5421 0.5531 0.3736 0.3736 0.4147 0.1152 0.2812 0.2812 0.3674 0.3480
0.1658 0.1697 0.1719 0.1863 0.1929 0.1929 0.3123 0.2965 0.2806 0.2240
0.2378 0.2408 0.2448 0.2563
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.92713015
Ewald energy TEWEN = 352976.39224153
-Hartree energ DENC = -403089.71948365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.92937067
PAW double counting = 61783.02478118 -60161.82650795
entropy T*S EENTRO = 0.00564604
eigenvalues EBANDS = -2299.76531020
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.08149892 eV
energy without entropy = -416.08714495 energy(sigma->0) = -416.08338093
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13884
total energy-change (2. order) :-0.1217157E+00 (-0.1096255E-02)
number of electron 674.0000009 magnetization 2.5421618
augmentation part 200.2110021 magnetization 2.2673637
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.635295 electrons x Angstroem
Tr[quadrupol] -14423.117769
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011808 eV
added-field ion interaction -39.483351 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14233E+00 rms(broyden)= 0.14233E+00
rms(prec ) = 0.15162E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0655
12.0147 4.1306 4.1306 2.7229 1.8323 1.4267 1.4267 1.1715 1.1715 1.0109
1.0109 0.5166 0.5166 0.7180 0.7180 0.7120 0.7120 0.5639 0.5171 0.4518
0.4518 0.0718 0.3969 0.3854 0.2744 0.2744 0.3347 0.3001 0.3001 0.2499
0.2499 0.2609 0.2576 0.2227 0.2382 0.1988 0.1596 0.1767 0.1695 0.1706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1314.15713395
Ewald energy TEWEN = 352976.39224153
-Hartree energ DENC = -403079.44623108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.73163020
PAW double counting = 61775.36995171 -60154.16611056
entropy T*S EENTRO = 0.00373347
eigenvalues EBANDS = -2306.19619711
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.20321458 eV
energy without entropy = -416.20694805 energy(sigma->0) = -416.20445907
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13138
total energy-change (2. order) :-0.1413346E+00 (-0.9322652E-03)
number of electron 674.0000009 magnetization 1.3392393
augmentation part 200.2129954 magnetization 1.0966927
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.621835 electrons x Angstroem
Tr[quadrupol] -14422.659977
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011312 eV
added-field ion interaction -38.646830 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13353E+00 rms(broyden)= 0.13353E+00
rms(prec ) = 0.14452E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0798
12.7559 4.1354 4.1354 2.9147 1.5418 1.5418 1.4754 1.1543 1.1543 1.1671
1.1671 0.5136 0.5136 0.7071 0.7071 0.7419 0.7419 0.6264 0.6264 0.4544
0.4544 0.0738 0.4013 0.3896 0.3823 0.2785 0.2785 0.1547 0.3165 0.2960
0.2960 0.1761 0.1703 0.1695 0.1983 0.2194 0.2465 0.2465 0.2381 0.2549
0.2549
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1314.99415011
Ewald energy TEWEN = 352976.39224153
-Hartree energ DENC = -403070.46669088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.56257737
PAW double counting = 61775.18489718 -60153.94426428
entropy T*S EENTRO = 0.00369005
eigenvalues EBANDS = -2316.02178360
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.34454921 eV
energy without entropy = -416.34823926 energy(sigma->0) = -416.34577922
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13724
total energy-change (2. order) :-0.1464633E+00 (-0.1926296E-02)
number of electron 674.0000009 magnetization 0.5743090
augmentation part 200.2125168 magnetization 0.5188019
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.602910 electrons x Angstroem
Tr[quadrupol] -14422.166646
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010634 eV
added-field ion interaction -33.872927 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68581E-01 rms(broyden)= 0.68577E-01
rms(prec ) = 0.74212E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0874
13.3843 4.1470 4.1470 2.9583 1.6567 1.6567 1.1744 1.1744 1.3356 1.1942
1.1942 0.5209 0.5209 0.7615 0.7615 0.7036 0.7036 0.6216 0.6216 0.5400
0.4559 0.4559 0.0951 0.4011 0.3839 0.1359 0.2950 0.2950 0.3360 0.3085
0.3085 0.1704 0.1704 0.1688 0.2922 0.1986 0.2152 0.2341 0.2341 0.2547
0.2378 0.2437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.76873156
Ewald energy TEWEN = 352976.39224153
-Hartree energ DENC = -403054.95694949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.37320271
PAW double counting = 61771.17021133 -60149.88015793
entropy T*S EENTRO = -0.00003740
eigenvalues EBANDS = -2336.30888816
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.49101253 eV
energy without entropy = -416.49097512 energy(sigma->0) = -416.49100006
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11549
total energy-change (2. order) :-0.7960676E-01 (-0.4343541E-03)
number of electron 674.0000009 magnetization 0.4489799
augmentation part 200.2174268 magnetization 0.5307513
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.584002 electrons x Angstroem
Tr[quadrupol] -14422.059912
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009978 eV
added-field ion interaction -29.325750 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52886E-01 rms(broyden)= 0.52884E-01
rms(prec ) = 0.65466E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0985
13.6959 4.1573 4.1573 3.0242 1.6568 1.6568 1.4789 1.1703 1.1703 1.3098
1.3098 0.5177 0.5177 0.8103 0.8103 0.7355 0.7355 0.7697 0.6148 0.6148
0.4842 0.4422 0.4422 0.0783 0.3873 0.3873 0.3453 0.1447 0.2848 0.2848
0.1688 0.1716 0.1716 0.3056 0.3056 0.2888 0.1985 0.2152 0.2387 0.2387
0.2372 0.2542 0.2459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.31656474
Ewald energy TEWEN = 352976.39224153
-Hartree energ DENC = -403048.32474755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.28954586
PAW double counting = 61770.48859334 -60149.18670279
entropy T*S EENTRO = 0.00011537
eigenvalues EBANDS = -2347.49686310
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.57061929 eV
energy without entropy = -416.57073466 energy(sigma->0) = -416.57065775
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11807
total energy-change (2. order) :-0.8773334E-01 (-0.3474697E-03)
number of electron 674.0000009 magnetization 0.4031424
augmentation part 200.2161627 magnetization 0.4742149
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.564301 electrons x Angstroem
Tr[quadrupol] -14421.648733
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009316 eV
added-field ion interaction -26.652793 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51760E-01 rms(broyden)= 0.51759E-01
rms(prec ) = 0.64129E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1223
13.9077 4.1643 4.1643 3.5307 2.4308 1.4387 1.4387 1.4256 1.4256 1.1778
1.1778 0.5180 0.5180 0.8525 0.7267 0.7267 0.7699 0.7699 0.7254 0.7254
0.5773 0.4517 0.4517 0.0745 0.4113 0.3784 0.3653 0.1461 0.2793 0.2793
0.3202 0.3202 0.1688 0.1717 0.1717 0.2900 0.1984 0.2140 0.2806 0.2402
0.2402 0.2542 0.2372 0.2445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.99018386
Ewald energy TEWEN = 352976.39224153
-Hartree energ DENC = -403040.09592613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.19901791
PAW double counting = 61775.99774369 -60154.68723620
entropy T*S EENTRO = 0.00018676
eigenvalues EBANDS = -2358.40519737
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.65835263 eV
energy without entropy = -416.65853939 energy(sigma->0) = -416.65841488
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13079
total energy-change (2. order) :-0.1009462E+00 (-0.8008441E-03)
number of electron 674.0000009 magnetization 0.0501798
augmentation part 200.2094342 magnetization 0.0743984
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.577233 electrons x Angstroem
Tr[quadrupol] -14419.882731
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009748 eV
added-field ion interaction -49.652897 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46256E-01 rms(broyden)= 0.46253E-01
rms(prec ) = 0.48751E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0583
10.4080 3.7606 3.7606 3.8679 2.4013 1.2093 1.2093 1.4185 1.4185 1.0341
1.0341 0.4972 0.4972 0.7462 0.7462 0.8005 0.6847 0.6847 0.4686 0.4686
0.4964 0.0749 0.4071 0.3775 0.1430 0.3398 0.1688 0.1705 0.1705 0.2899
0.2899 0.2975 0.2975 0.2127 0.2400 0.2400 0.2691 0.2556 0.2331 0.2436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1303.98964788
Ewald energy TEWEN = 352976.39224153
-Hartree energ DENC = -403030.79041926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.08112644
PAW double counting = 61780.51006923 -60159.18351094
entropy T*S EENTRO = -0.00010512
eigenvalues EBANDS = -2344.70898188
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.75929880 eV
energy without entropy = -416.75919368 energy(sigma->0) = -416.75926376
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12333
total energy-change (2. order) :-0.3705811E-01 (-0.4842641E-03)
number of electron 674.0000009 magnetization -0.1184509
augmentation part 200.2124441 magnetization -0.0806295
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 -0.600300 electrons x Angstroem
Tr[quadrupol] -14419.045372
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010543 eV
added-field ion interaction -62.383547 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56335E-01 rms(broyden)= 0.56334E-01
rms(prec ) = 0.63225E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0973
11.4107 4.5569 3.7783 3.7783 2.4134 1.2201 1.2201 1.4380 1.4380 1.1706
1.1706 0.4873 0.4873 0.7229 0.7229 0.7259 0.7259 0.7253 0.7253 0.4531
0.4531 0.4910 0.0735 0.3873 0.3873 0.1430 0.1687 0.1705 0.1705 0.3319
0.2898 0.2898 0.2112 0.2405 0.2405 0.2317 0.2434 0.2544 0.2687 0.2768
0.2933
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1291.25820290
Ewald energy TEWEN = 352976.39224153
-Hartree energ DENC = -403027.52078899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.01706283
PAW double counting = 61776.34888021 -60155.00939026
entropy T*S EENTRO = 0.00192370
eigenvalues EBANDS = -2335.23512215
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.79635691 eV
energy without entropy = -416.79828062 energy(sigma->0) = -416.79699815
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11835
total energy-change (2. order) :-0.3443465E-01 (-0.3151826E-03)
number of electron 674.0000009 magnetization 0.0115644
augmentation part 200.0948776 magnetization 0.3010415
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 -0.615457 electrons x Angstroem
Tr[quadrupol] -14418.662377
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011082 eV
added-field ion interaction -67.631271 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12101E+00 rms(broyden)= 0.12035E+00
rms(prec ) = 0.14335E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1087
11.5937 5.2929 3.8429 3.8429 2.4200 1.4498 1.4498 1.2106 1.2106 1.2421
1.2421 0.4498 0.4498 0.7598 0.7598 0.7378 0.7378 0.6937 0.6937 0.4739
0.4739 0.5066 0.4587 0.0756 0.1261 0.3878 0.3562 0.1708 0.1708 0.1685
0.1886 0.3033 0.3033 0.3164 0.2925 0.2235 0.2380 0.2380 0.2695 0.2410
0.2467 0.2542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1286.00993949
Ewald energy TEWEN = 352976.39224153
-Hartree energ DENC = -403026.47030366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.97266196
PAW double counting = 61775.78461515 -60154.43673807
entropy T*S EENTRO = -0.00300116
eigenvalues EBANDS = -2331.03084012
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.83079156 eV
energy without entropy = -416.82779040 energy(sigma->0) = -416.82979117
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12140
total energy-change (2. order) :-0.5495238E-01 (-0.4284282E-03)
number of electron 674.0000009 magnetization -0.0500919
augmentation part 199.9274669 magnetization 0.5743815
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 -0.612508 electrons x Angstroem
Tr[quadrupol] -14418.399511
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010976 eV
added-field ion interaction -67.307233 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33041E+00 rms(broyden)= 0.32974E+00
rms(prec ) = 0.37612E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0788
11.5043 5.3178 3.7484 3.7484 2.4166 1.4466 1.4466 1.1724 1.1724 1.2404
1.2404 0.7739 0.7739 0.4922 0.4922 0.7381 0.7381 0.6757 0.6757 0.4756
0.4756 0.5199 0.0376 0.4601 0.0753 0.3874 0.3577 0.1436 0.3084 0.3084
0.3161 0.1706 0.1706 0.1687 0.1896 0.2933 0.2373 0.2373 0.2299 0.2694
0.2419 0.2468 0.2540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1286.33408377
Ewald energy TEWEN = 352976.39224153
-Hartree energ DENC = -403022.60439475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.93019152
PAW double counting = 61778.95529613 -60157.60666894
entropy T*S EENTRO = 0.00089179
eigenvalues EBANDS = -2335.23801832
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.88574394 eV
energy without entropy = -416.88663573 energy(sigma->0) = -416.88604120
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10784
total energy-change (2. order) : 0.4100145E-01 (-0.1380721E-03)
number of electron 674.0000009 magnetization 0.0007651
augmentation part 200.0035588 magnetization 0.4630598
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 -0.600458 electrons x Angstroem
Tr[quadrupol] -14418.413288
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010548 eV
added-field ion interaction -64.191543 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22640E+00 rms(broyden)= 0.22637E+00
rms(prec ) = 0.26207E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0989
11.5836 6.0464 3.7035 3.7035 2.4948 1.2306 1.2306 1.4333 1.4333 1.3574
1.3574 0.8438 0.8438 0.8398 0.8398 0.3742 0.3742 0.5827 0.5827 0.6218
0.5372 0.5372 0.4063 0.4063 0.0760 0.3983 0.3983 0.3520 0.1367 0.3050
0.3050 0.1704 0.1704 0.1686 0.2017 0.3045 0.2435 0.2435 0.2777 0.2661
0.2549 0.2319 0.2414 0.2414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1289.45020104
Ewald energy TEWEN = 352976.39224153
-Hartree energ DENC = -403019.71866727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.95895553
PAW double counting = 61779.59452655 -60158.25046894
entropy T*S EENTRO = -0.00233822
eigenvalues EBANDS = -2341.21982604
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.84474249 eV
energy without entropy = -416.84240427 energy(sigma->0) = -416.84396309
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12643
total energy-change (2. order) :-0.4047145E-01 (-0.3784410E-03)
number of electron 674.0000009 magnetization -0.2490963
augmentation part 200.1710606 magnetization -0.1883553
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 -0.576930 electrons x Angstroem
Tr[quadrupol] -14418.252640
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009738 eV
added-field ion interaction -59.954930 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68063E-01 rms(broyden)= 0.65415E-01
rms(prec ) = 0.71932E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9894
8.9012 3.5537 3.5537 2.9705 2.0673 2.0673 1.0881 1.0881 1.2015 1.2015
0.8958 0.8958 0.4154 0.4154 0.7471 0.5707 0.5707 0.6294 0.5519 0.5519
0.5019 0.5019 0.5238 0.0930 0.0930 0.3928 0.3578 0.1714 0.1714 0.1678
0.3273 0.3242 0.3098 0.2730 0.2173 0.2373 0.2373 0.2292 0.2490 0.2605
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1293.68762483
Ewald energy TEWEN = 352976.39224153
-Hartree energ DENC = -403013.41238717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91872586
PAW double counting = 61782.24703893 -60160.90415290
entropy T*S EENTRO = -0.00086987
eigenvalues EBANDS = -2351.76406847
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.88521394 eV
energy without entropy = -416.88434407 energy(sigma->0) = -416.88492399
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11955
total energy-change (2. order) :-0.4961821E-01 (-0.4746400E-03)
number of electron 674.0000009 magnetization -0.1492855
augmentation part 200.2170124 magnetization -0.1118284
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 -0.577018 electrons x Angstroem
Tr[quadrupol] -14418.254261
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009741 eV
added-field ion interaction -59.964017 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74863E-01 rms(broyden)= 0.74384E-01
rms(prec ) = 0.78936E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0164
10.0225 3.6690 3.6690 3.1010 2.1467 2.1467 1.0702 1.0702 1.2193 1.2193
0.9022 0.9022 0.4022 0.4022 0.6063 0.6063 0.7231 0.7231 0.6060 0.6060
0.4828 0.4828 0.5131 0.0685 0.1113 0.3870 0.3650 0.1720 0.1720 0.1677
0.3309 0.3309 0.3094 0.2082 0.2735 0.2735 0.2651 0.2242 0.2372 0.2372
0.2466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1293.67853484
Ewald energy TEWEN = 352976.39224153
-Hartree energ DENC = -403012.50322863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.87928971
PAW double counting = 61779.85428853 -60158.51405972
entropy T*S EENTRO = 0.00052376
eigenvalues EBANDS = -2352.67305549
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.93483215 eV
energy without entropy = -416.93535591 energy(sigma->0) = -416.93500674
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10854
total energy-change (2. order) :-0.3194954E-01 (-0.5101151E-04)
number of electron 674.0000009 magnetization -0.1847888
augmentation part 200.2157511 magnetization -0.1777450
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 -0.575684 electrons x Angstroem
Tr[quadrupol] -14418.194525
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009696 eV
added-field ion interaction -59.825369 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70261E-01 rms(broyden)= 0.70239E-01
rms(prec ) = 0.72343E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0148
10.0913 3.6967 3.6967 3.3688 2.1476 2.1476 1.1016 1.1016 1.2399 1.2399
0.8610 0.8610 0.4204 0.4204 0.7071 0.7071 0.7221 0.7221 0.5927 0.5927
0.5392 0.4368 0.4368 0.0740 0.4240 0.1125 0.3919 0.3541 0.3308 0.1716
0.1716 0.1677 0.3128 0.2801 0.2801 0.2727 0.2727 0.2215 0.2215 0.2321
0.2321 0.2454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1293.81722757
Ewald energy TEWEN = 352976.39224153
-Hartree energ DENC = -403011.97092544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.85119692
PAW double counting = 61780.45567542 -60159.11008358
entropy T*S EENTRO = 0.00053021
eigenvalues EBANDS = -2353.35327764
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.96678169 eV
energy without entropy = -416.96731190 energy(sigma->0) = -416.96695843
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9949
total energy-change (2. order) :-0.1765719E-01 (-0.3490025E-04)
number of electron 674.0000009 magnetization -0.1801359
augmentation part 200.2149292 magnetization -0.1607047
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 -0.574753 electrons x Angstroem
Tr[quadrupol] -14418.184803
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009664 eV
added-field ion interaction -59.728710 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62005E-01 rms(broyden)= 0.62004E-01
rms(prec ) = 0.63466E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0137
9.9981 3.7139 3.7139 3.7492 2.1432 2.1432 1.1111 1.1111 1.2590 1.2590
0.8506 0.8506 0.8191 0.8191 0.4896 0.4896 0.7313 0.7313 0.5313 0.5313
0.4618 0.4618 0.5393 0.4618 0.0766 0.3901 0.1293 0.3670 0.1677 0.1773
0.1773 0.1790 0.3325 0.3147 0.2989 0.2989 0.2723 0.2723 0.2461 0.2274
0.2274 0.2325 0.2325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1293.91391791
Ewald energy TEWEN = 352976.39224153
-Hartree energ DENC = -403011.87071490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.83839537
PAW double counting = 61780.41651180 -60159.06888568
entropy T*S EENTRO = 0.00008814
eigenvalues EBANDS = -2353.55662636
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.98443889 eV
energy without entropy = -416.98452702 energy(sigma->0) = -416.98446826
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11190
total energy-change (2. order) :-0.1946799E-01 (-0.1137664E-03)
number of electron 674.0000009 magnetization -0.0688543
augmentation part 200.2147372 magnetization -0.0463652
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 -0.575779 electrons x Angstroem
Tr[quadrupol] -14418.210656
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009699 eV
added-field ion interaction -59.835277 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48300E-01 rms(broyden)= 0.48299E-01
rms(prec ) = 0.49309E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0192
9.8617 4.2385 3.7034 3.7034 2.1900 2.1900 1.3502 1.3502 1.0598 1.0598
0.9432 0.9432 0.8417 0.8417 0.5863 0.5863 0.7379 0.7379 0.4149 0.4149
0.5099 0.5099 0.5341 0.4739 0.4739 0.0721 0.3854 0.3696 0.3310 0.3155
0.3075 0.1472 0.1685 0.1721 0.1721 0.1906 0.1906 0.2767 0.2767 0.2669
0.2351 0.2351 0.2307 0.2466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1293.80731693
Ewald energy TEWEN = 352976.39224153
-Hartree energ DENC = -403012.76333174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82901717
PAW double counting = 61780.32367106 -60158.97745747
entropy T*S EENTRO = -0.00013872
eigenvalues EBANDS = -2352.56585895
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.00390687 eV
energy without entropy = -417.00376815 energy(sigma->0) = -417.00386063
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11373
total energy-change (2. order) :-0.1382826E-01 (-0.6789133E-04)
number of electron 674.0000009 magnetization -0.0596463
augmentation part 200.2131262 magnetization -0.0592540
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.577530 electrons x Angstroem
Tr[quadrupol] -14418.312547
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009758 eV
added-field ion interaction -58.294153 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37844E-01 rms(broyden)= 0.37843E-01
rms(prec ) = 0.39110E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9376
8.4507 4.1749 2.2134 2.2134 2.1298 2.1298 1.2756 0.8389 0.8389 1.0013
1.0013 1.0161 0.8007 0.7024 0.7024 0.6292 0.5182 0.5182 0.5338 0.5338
0.4544 0.4544 0.0750 0.0750 0.3934 0.3934 0.3557 0.1690 0.1690 0.1736
0.3161 0.3083 0.2059 0.2135 0.2790 0.2546 0.2546 0.2586 0.2352 0.2427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1295.34838201
Ewald energy TEWEN = 352976.39224153
-Hartree energ DENC = -403013.95986493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82038142
PAW double counting = 61780.97626276 -60159.63334800
entropy T*S EENTRO = -0.00011031
eigenvalues EBANDS = -2352.91231292
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.01773514 eV
energy without entropy = -417.01762482 energy(sigma->0) = -417.01769836
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12568
total energy-change (2. order) :-0.1104924E-01 (-0.2370710E-03)
number of electron 674.0000009 magnetization -0.0145834
augmentation part 200.2137293 magnetization -0.0072015
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.587467 electrons x Angstroem
Tr[quadrupol] -14418.415114
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010097 eV
added-field ion interaction -59.297146 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21920E-01 rms(broyden)= 0.21919E-01
rms(prec ) = 0.24539E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9680
9.7317 4.4979 2.1893 2.1893 2.2606 2.2606 0.8285 0.8285 1.1803 0.9925
0.9925 0.9729 0.9729 0.7094 0.7094 0.6138 0.5164 0.5164 0.5485 0.5485
0.4491 0.4491 0.0766 0.0766 0.4339 0.3879 0.3879 0.3471 0.1693 0.1693
0.1734 0.3163 0.2005 0.2099 0.2252 0.2839 0.2386 0.2692 0.2582 0.2582
0.2491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1294.34504956
Ewald energy TEWEN = 352976.39224153
-Hartree energ DENC = -403016.69474021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.81230504
PAW double counting = 61779.25433496 -60157.92242090
entropy T*S EENTRO = 0.00000878
eigenvalues EBANDS = -2349.16619645
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.02878438 eV
energy without entropy = -417.02879316 energy(sigma->0) = -417.02878731
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10997
total energy-change (2. order) :-0.1960273E-01 (-0.2118486E-04)
number of electron 674.0000009 magnetization 0.0896961
augmentation part 200.2114513 magnetization 0.0849359
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.590607 electrons x Angstroem
Tr[quadrupol] -14418.457472
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010205 eV
added-field ion interaction -57.851868 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18561E-01 rms(broyden)= 0.18561E-01
rms(prec ) = 0.20502E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9894
9.8980 5.5673 2.1247 2.1247 2.2346 2.2346 0.8228 0.8228 1.2170 1.1067
1.1067 1.0074 1.0074 0.7040 0.7040 0.6547 0.6547 0.5151 0.5151 0.5296
0.5296 0.4540 0.4540 0.0766 0.0766 0.3892 0.3892 0.3676 0.3165 0.1746
0.1699 0.1699 0.1680 0.2070 0.3004 0.2184 0.2800 0.2360 0.2638 0.2568
0.2568 0.2465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1295.79022007
Ewald energy TEWEN = 352976.39224153
-Hartree energ DENC = -403016.71495013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.78924944
PAW double counting = 61779.46596215 -60158.13208979
entropy T*S EENTRO = -0.00009362
eigenvalues EBANDS = -2350.58956008
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.04838711 eV
energy without entropy = -417.04829349 energy(sigma->0) = -417.04835590
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10644
total energy-change (2. order) :-0.1467059E-01 (-0.1562727E-04)
number of electron 674.0000009 magnetization 0.0017703
augmentation part 200.2089517 magnetization -0.0242064
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.594053 electrons x Angstroem
Tr[quadrupol] -14418.452638
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010324 eV
added-field ion interaction -58.189432 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17428E-01 rms(broyden)= 0.17428E-01
rms(prec ) = 0.18913E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0048
10.6060 5.3282 2.1585 2.1585 2.3386 2.3386 1.6197 0.8293 0.8293 1.1084
1.1084 1.0383 1.0383 0.6882 0.6882 0.7411 0.5145 0.5145 0.5799 0.5799
0.5656 0.4476 0.4476 0.0766 0.0766 0.4025 0.4025 0.3953 0.3541 0.1747
0.1715 0.1696 0.1678 0.3158 0.2069 0.2111 0.2359 0.2787 0.2787 0.2567
0.2567 0.2598 0.2464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1295.45253634
Ewald energy TEWEN = 352976.39224153
-Hartree energ DENC = -403017.50866278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.77630809
PAW double counting = 61780.03261998 -60158.69844798
entropy T*S EENTRO = -0.00010552
eigenvalues EBANDS = -2349.46018067
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.06305770 eV
energy without entropy = -417.06295218 energy(sigma->0) = -417.06302253
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10080
total energy-change (2. order) :-0.1353863E-01 (-0.1591638E-04)
number of electron 674.0000009 magnetization -0.0108243
augmentation part 200.2096670 magnetization -0.0173259
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.597497 electrons x Angstroem
Tr[quadrupol] -14418.539483
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010444 eV
added-field ion interaction -56.744072 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15901E-01 rms(broyden)= 0.15901E-01
rms(prec ) = 0.17481E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0177
10.7998 5.4338 2.1732 2.1732 2.5225 2.1680 2.1680 0.8386 0.8386 1.0359
1.0359 1.0845 1.0845 0.9198 0.6858 0.6858 0.6586 0.6586 0.5046 0.5046
0.5222 0.5222 0.4525 0.4525 0.0759 0.0759 0.3989 0.3989 0.3557 0.3512
0.3157 0.1676 0.1699 0.1699 0.1731 0.2002 0.2079 0.2815 0.2360 0.2585
0.2585 0.2464 0.2591 0.2538
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1296.89777667
Ewald energy TEWEN = 352976.39224153
-Hartree energ DENC = -403017.73383789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.76073405
PAW double counting = 61778.95906321 -60157.62390203
entropy T*S EENTRO = -0.00012474
eigenvalues EBANDS = -2350.67918045
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.07659633 eV
energy without entropy = -417.07647159 energy(sigma->0) = -417.07655475
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 75) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8884
total energy-change (2. order) :-0.5264130E-02 (-0.6682402E-05)
number of electron 674.0000009 magnetization -0.0444891
augmentation part 200.2099035 magnetization -0.0480472
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.598359 electrons x Angstroem
Tr[quadrupol] -14418.629619
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010474 eV
added-field ion interaction -55.040695 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15783E-01 rms(broyden)= 0.15783E-01
rms(prec ) = 0.17373E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9837
10.8069 3.9380 2.6234 2.1495 2.1495 0.9885 0.9885 1.3385 1.0521 1.0521
1.0845 0.8959 0.8959 0.6933 0.6933 0.6795 0.6030 0.6030 0.4734 0.4734
0.0734 0.0734 0.4455 0.4455 0.4279 0.3864 0.1796 0.1688 0.1736 0.1713
0.2084 0.2084 0.3284 0.3172 0.2861 0.2409 0.2481 0.2481 0.2652 0.2698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1298.60112324
Ewald energy TEWEN = 352976.39224153
-Hartree energ DENC = -403017.81099221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.75551154
PAW double counting = 61778.89992247 -60157.56514082
entropy T*S EENTRO = -0.00010957
eigenvalues EBANDS = -2352.30504997
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.08186046 eV
energy without entropy = -417.08175089 energy(sigma->0) = -417.08182394
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 76) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7499
total energy-change (2. order) :-0.1707718E-02 (-0.2391207E-05)
number of electron 674.0000009 magnetization -0.0647303
augmentation part 200.2102634 magnetization -0.0616511
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.599429 electrons x Angstroem
Tr[quadrupol] -14418.632847
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010512 eV
added-field ion interaction -55.139102 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15871E-01 rms(broyden)= 0.15870E-01
rms(prec ) = 0.17473E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9846
10.8923 3.6472 3.4853 2.1011 2.1011 0.9939 0.9939 1.2737 1.1776 1.0416
1.0416 0.9045 0.9045 0.7052 0.7052 0.6493 0.6008 0.6008 0.5929 0.4682
0.4682 0.0730 0.0730 0.4307 0.4307 0.4256 0.3428 0.1909 0.1686 0.1711
0.1742 0.1742 0.3168 0.2260 0.2260 0.2896 0.2819 0.2679 0.2623 0.2450
0.2479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1298.50267811
Ewald energy TEWEN = 352976.39224153
-Hartree energ DENC = -403017.87572321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.75331875
PAW double counting = 61778.58386785 -60157.24882283
entropy T*S EENTRO = -0.00010273
eigenvalues EBANDS = -2352.14165897
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.08356818 eV
energy without entropy = -417.08346545 energy(sigma->0) = -417.08353394
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 77) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6927
total energy-change (2. order) :-0.1300614E-02 (-0.1414604E-05)
number of electron 674.0000009 magnetization -0.0564158
augmentation part 200.2105572 magnetization -0.0488795
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.600062 electrons x Angstroem
Tr[quadrupol] -14418.641490
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010534 eV
added-field ion interaction -55.197310 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16187E-01 rms(broyden)= 0.16187E-01
rms(prec ) = 0.17842E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9962
10.9449 3.8097 3.8097 2.0998 2.0998 0.9981 0.9981 1.3064 1.3064 1.0990
1.0990 1.0185 1.0185 0.7217 0.7217 0.6689 0.6689 0.6155 0.6155 0.4573
0.4573 0.0707 0.0707 0.4321 0.4321 0.4266 0.3851 0.1700 0.1700 0.1747
0.1747 0.1728 0.1999 0.3227 0.3186 0.2210 0.2882 0.2717 0.2652 0.2456
0.2456 0.2484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1298.44444799
Ewald energy TEWEN = 352976.39224153
-Hartree energ DENC = -403018.00544201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.75259924
PAW double counting = 61778.41283825 -60157.07819348
entropy T*S EENTRO = -0.00010884
eigenvalues EBANDS = -2351.95388479
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.08486879 eV
energy without entropy = -417.08475995 energy(sigma->0) = -417.08483251
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 78) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7304
total energy-change (2. order) :-0.1428472E-02 (-0.2138664E-05)
number of electron 674.0000009 magnetization -0.0314203
augmentation part 200.2101047 magnetization -0.0259315
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.600674 electrons x Angstroem
Tr[quadrupol] -14419.839643
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010556 eV
added-field ion interaction -31.955114 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15951E-01 rms(broyden)= 0.15951E-01
rms(prec ) = 0.17687E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0122
10.9263 4.6754 3.5197 2.1173 2.1173 1.6468 1.4162 0.9969 0.9969 1.0774
1.0774 1.0222 1.0222 0.9168 0.7653 0.6564 0.6564 0.5890 0.5890 0.5778
0.4520 0.4520 0.0647 0.0647 0.4332 0.4332 0.4096 0.3766 0.3159 0.3117
0.2866 0.2714 0.2573 0.2573 0.2476 0.2420 0.2249 0.1996 0.1790 0.1729
0.1698 0.1698 0.1707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.68662324
Ewald energy TEWEN = 352976.39224153
-Hartree energ DENC = -403018.46609268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.75181035
PAW double counting = 61778.30395112 -60156.96949987
entropy T*S EENTRO = -0.00010223
eigenvalues EBANDS = -2374.73586204
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.08629727 eV
energy without entropy = -417.08619503 energy(sigma->0) = -417.08626319
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 79) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6852
total energy-change (2. order) :-0.5943458E-03 (-0.1298323E-05)
number of electron 674.0000009 magnetization -0.0157908
augmentation part 200.2092563 magnetization -0.0155478
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.603018 electrons x Angstroem
Tr[quadrupol] -14420.496360
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010638 eV
added-field ion interaction -19.485524 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15144E-01 rms(broyden)= 0.15144E-01
rms(prec ) = 0.16699E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0255
10.9103 5.5101 3.4322 2.0872 2.0872 1.8937 1.4594 0.9981 0.9981 1.0869
1.0869 1.0859 1.0859 0.8387 0.8387 0.6555 0.6555 0.6188 0.6188 0.6166
0.4539 0.4539 0.0630 0.0630 0.4296 0.4296 0.4241 0.3978 0.3775 0.1780
0.1729 0.1696 0.1696 0.1708 0.1995 0.3171 0.3038 0.2222 0.2879 0.2704
0.2644 0.2420 0.2500 0.2476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.15613078
Ewald energy TEWEN = 352976.39224153
-Hartree energ DENC = -403018.99574437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.75108484
PAW double counting = 61778.25647638 -60156.92155382
entropy T*S EENTRO = -0.00010603
eigenvalues EBANDS = -2386.67605424
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.08689161 eV
energy without entropy = -417.08678558 energy(sigma->0) = -417.08685627
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 80) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6737
total energy-change (2. order) :-0.3624010E-03 (-0.1153750E-05)
number of electron 674.0000009 magnetization -0.0095236
augmentation part 200.2085712 magnetization -0.0123449
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.605475 electrons x Angstroem
Tr[quadrupol] -14420.882786
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010725 eV
added-field ion interaction -12.338841 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14405E-01 rms(broyden)= 0.14405E-01
rms(prec ) = 0.15839E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0557
10.5369 5.9574 3.4312 2.3520 1.8514 1.5007 1.2952 1.2952 1.0477 0.9659
0.9659 0.7833 0.7833 0.7152 0.6810 0.6810 0.6416 0.5052 0.5052 0.5925
0.0542 0.0542 0.4850 0.4410 0.3768 0.1726 0.1726 0.1692 0.1692 0.1863
0.3414 0.3414 0.3161 0.3025 0.2839 0.2768 0.2586 0.2407 0.2477 0.2487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.30272683
Ewald energy TEWEN = 352976.39224153
-Hartree energ DENC = -403019.50044381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.75049779
PAW double counting = 61778.15362861 -60156.81809363
entropy T*S EENTRO = -0.00010432
eigenvalues EBANDS = -2393.31834033
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.08725401 eV
energy without entropy = -417.08714969 energy(sigma->0) = -417.08721924
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 81) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5444
total energy-change (2. order) :-0.9340134E-04 (-0.5609747E-06)
number of electron 674.0000009 magnetization -0.0085377
augmentation part 200.2081782 magnetization -0.0125155
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.606967 electrons x Angstroem
Tr[quadrupol] -14421.174885
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010778 eV
added-field ion interaction -6.936335 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13903E-01 rms(broyden)= 0.13903E-01
rms(prec ) = 0.15306E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0479
10.5668 6.1997 3.4643 2.3716 1.8193 1.5847 1.2856 1.2856 1.0151 1.0151
0.9667 0.7900 0.7900 0.7025 0.7025 0.6818 0.5200 0.5200 0.5982 0.5982
0.0586 0.0586 0.5108 0.4211 0.3839 0.3538 0.3538 0.1718 0.1718 0.1689
0.1698 0.1895 0.3180 0.3066 0.2740 0.2740 0.2834 0.2834 0.2357 0.2477
0.2510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.70517995
Ewald energy TEWEN = 352976.39224153
-Hartree energ DENC = -403019.85093812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.75018577
PAW double counting = 61778.07297531 -60156.73698751
entropy T*S EENTRO = -0.00010392
eigenvalues EBANDS = -2398.37053375
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.08734741 eV
energy without entropy = -417.08724350 energy(sigma->0) = -417.08731277
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 82) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4848
total energy-change (2. order) :-0.5269687E-04 (-0.2497884E-06)
number of electron 674.0000009 magnetization -0.0102908
augmentation part 200.2079944 magnetization -0.0143470
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.607912 electrons x Angstroem
Tr[quadrupol] -14420.354481
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010812 eV
added-field ion interaction -23.271237 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13683E-01 rms(broyden)= 0.13683E-01
rms(prec ) = 0.15053E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0563
10.7876 6.4194 3.4953 2.4523 1.7356 1.7356 1.4131 1.4131 1.1385 0.9253
0.9253 0.8626 0.8626 0.6397 0.6397 0.6810 0.6810 0.6803 0.5891 0.0652
0.0652 0.5092 0.5092 0.4000 0.4000 0.3894 0.3838 0.1928 0.1788 0.1698
0.1698 0.1710 0.1710 0.3187 0.3187 0.3028 0.2842 0.2659 0.2449 0.2522
0.2485 0.2753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.37024359
Ewald energy TEWEN = 352976.39224153
-Hartree energ DENC = -403020.00844633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.74997520
PAW double counting = 61778.03710478 -60156.70091509
entropy T*S EENTRO = -0.00010377
eigenvalues EBANDS = -2381.87813334
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.08740011 eV
energy without entropy = -417.08729634 energy(sigma->0) = -417.08736552
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 83) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5389
total energy-change (2. order) :-0.5136103E-04 (-0.3659212E-06)
number of electron 674.0000009 magnetization -0.0129638
augmentation part 200.2077420 magnetization -0.0163547
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.609127 electrons x Angstroem
Tr[quadrupol] -14420.182856
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010855 eV
added-field ion interaction -26.952564 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13260E-01 rms(broyden)= 0.13260E-01
rms(prec ) = 0.14631E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0607
10.8860 6.4522 3.5503 2.4675 1.9941 1.7697 1.4098 1.4098 1.1168 0.9264
0.9264 0.9243 0.9243 0.7790 0.7790 0.6822 0.6822 0.6872 0.0395 0.5882
0.4550 0.4550 0.4832 0.4832 0.0738 0.4168 0.3862 0.1693 0.1693 0.1713
0.1713 0.1810 0.1884 0.3299 0.3299 0.3080 0.2963 0.2827 0.2761 0.2396
0.2476 0.2476 0.2520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.68887330
Ewald energy TEWEN = 352976.39224153
-Hartree energ DENC = -403020.28723879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.74960640
PAW double counting = 61777.97091546 -60156.63442315
entropy T*S EENTRO = -0.00010018
eigenvalues EBANDS = -2377.91795935
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.08745147 eV
energy without entropy = -417.08735129 energy(sigma->0) = -417.08741808
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 84) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5759
total energy-change (2. order) :-0.4566301E-04 (-0.6743321E-06)
number of electron 674.0000009 magnetization -0.0129098
augmentation part 200.2072571 magnetization -0.0153977
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.610854 electrons x Angstroem
Tr[quadrupol] -14420.109520
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010917 eV
added-field ion interaction -28.851573 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12532E-01 rms(broyden)= 0.12532E-01
rms(prec ) = 0.13898E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0524
10.9853 6.5320 3.5432 2.5303 2.0090 1.7082 1.4079 1.4079 1.0635 1.0635
0.9707 0.9707 0.7692 0.7692 0.8472 0.0131 0.6820 0.6820 0.6999 0.6064
0.4757 0.4757 0.5249 0.5249 0.1075 0.4164 0.1670 0.1670 0.1706 0.1706
0.1739 0.1915 0.3734 0.3423 0.3423 0.2196 0.3141 0.2960 0.2755 0.2755
0.2885 0.2518 0.2512 0.2488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.78980307
Ewald energy TEWEN = 352976.39224153
-Hartree energ DENC = -403020.71524946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.74870057
PAW double counting = 61777.88070205 -60156.54386387
entropy T*S EENTRO = -0.00009220
eigenvalues EBANDS = -2375.59037214
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.08749713 eV
energy without entropy = -417.08740494 energy(sigma->0) = -417.08746640
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 85) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4902
total energy-change (2. order) :-0.3689638E-05 (-0.3541340E-06)
number of electron 674.0000009 magnetization -0.0129098
augmentation part 200.2072571 magnetization -0.0153977
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.612070 electrons x Angstroem
Tr[quadrupol] -14420.121263
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010960 eV
added-field ion interaction -28.908987 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.73234539
Ewald energy TEWEN = 352976.39224153
-Hartree energ DENC = -403021.00746196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.74821831
PAW double counting = 61777.84883190 -60156.51178211
entropy T*S EENTRO = -0.00008760
eigenvalues EBANDS = -2375.24043961
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.08750082 eV
energy without entropy = -417.08741322 energy(sigma->0) = -417.08747162
--------------------------------------------------------------------------------------------------------
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 -73.5944 2 -73.5866 3 -73.5864 4 -73.5919 5 -73.5968
6 -73.5943 7 -73.5923 8 -73.5996 9 -73.6012 10 -73.5849
11 -73.5951 12 -73.5822 13 -73.5962 14 -73.5838 15 -73.6000
16 -73.5904 17 -74.1058 18 -74.1220 19 -74.1084 20 -74.1080
21 -74.1013 22 -74.1172 23 -74.1127 24 -74.1309 25 -74.1120
26 -74.1044 27 -74.1077 28 -74.1056 29 -74.1120 30 -74.1106
31 -74.1110 32 -74.1232 33 -74.1623 34 -74.1075 35 -74.1343
36 -74.1159 37 -74.1004 38 -74.0974 39 -74.1058 40 -74.1034
41 -74.1213 42 -74.1078 43 -74.1118 44 -74.1130 45 -74.1042
46 -74.1098 47 -74.1285 48 -74.0961 49 -73.6900 50 -73.5638
51 -73.6178 52 -73.5796 53 -73.6349 54 -73.5748 55 -73.6069
56 -73.5963 57 -73.5896 58 -73.5998 59 -73.5936 60 -73.5961
61 -73.6165 62 -73.6464 63 -73.5873 64 -73.6009 65 -40.0494
66 -39.7677 67 -39.4136 68 -39.8553 69 -76.4815 70 -75.9996
71 -77.1931 72 -77.2857 73 -95.4032
E-fermi : 0.0582 XC(G=0): -5.1342 alpha+bet : -5.4267
Fermi energy: 0.0582146846
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.0830 1.00000
2 -21.5702 1.00000
3 -21.0494 1.00000
4 -20.5420 1.00000
5 -11.2076 1.00000
6 -9.5512 1.00000
7 -9.0156 1.00000
8 -8.4273 1.00000
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10 -7.7145 1.00000
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12 -7.7100 1.00000
13 -7.7048 1.00000
14 -7.7010 1.00000
15 -7.6988 1.00000
16 -7.4803 1.00000
17 -7.3573 1.00000
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20 -7.0208 1.00000
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25 -6.6356 1.00000
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27 -6.6313 1.00000
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31 -6.6096 1.00000
32 -6.6089 1.00000
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34 -6.1742 1.00000
35 -6.1715 1.00000
36 -5.9269 1.00000
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40 -5.8732 1.00000
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55 -5.7075 1.00000
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58 -5.7010 1.00000
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60 -5.6305 1.00000
61 -5.5254 1.00000
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63 -5.5068 1.00000
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65 -5.5003 1.00000
66 -5.4873 1.00000
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69 -5.3793 1.00000
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74 -5.0389 1.00000
75 -5.0352 1.00000
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286 -1.1257 1.00000
287 -1.0454 1.00000
288 -1.0236 1.00000
289 -1.0095 1.00000
290 -1.0026 1.00000
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297 -0.8852 1.00000
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299 -0.7012 1.00000
300 -0.6637 1.00000
301 -0.4881 1.00000
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305 -0.4732 1.00000
306 -0.4707 1.00000
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309 -0.3423 1.00000
310 -0.2898 1.00000
311 -0.2784 1.00000
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314 -0.2386 1.00000
315 -0.2288 1.00000
316 -0.1639 1.00000
317 -0.1371 1.00000
318 -0.1250 1.00000
319 -0.0738 1.00061
320 -0.0725 1.00068
321 -0.0711 1.00078
322 0.0344 0.85688
323 0.0411 0.77151
324 0.0872 0.08913
325 0.0884 0.07806
326 0.0912 0.05502
327 0.0953 0.02662
328 0.0964 0.01983
329 0.0998 0.00230
330 0.1046 -0.01601
331 0.1048 -0.01663
332 0.1067 -0.02167
333 0.1147 -0.03388
334 0.1175 -0.03520
335 0.1266 -0.03290
336 0.1563 -0.00902
337 0.1569 -0.00871
338 0.1589 -0.00765
339 0.2302 -0.00001
340 0.3025 -0.00000
341 0.3170 -0.00000
342 0.3207 -0.00000
343 0.3295 -0.00000
344 0.3349 -0.00000
345 0.3366 -0.00000
346 0.3389 -0.00000
347 0.3559 -0.00000
348 0.3561 -0.00000
349 0.3602 -0.00000
350 0.3615 -0.00000
351 0.3658 -0.00000
352 0.3675 -0.00000
353 0.4076 -0.00000
354 0.4557 -0.00000
355 0.6395 -0.00000
356 0.6414 -0.00000
357 0.6425 -0.00000
358 0.6697 -0.00000
359 0.6705 -0.00000
360 0.6715 -0.00000
361 0.7520 -0.00000
362 1.0019 -0.00000
363 1.0179 -0.00000
364 1.0402 -0.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.70383
E6 (eV) : -19.9337
E8 (eV) : -17.7701
% E8 : 47.13
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65229 1353.65229 1353.65229
Ewald 388580.84957387850.24826************ -491.43769 -129.23622 122.06168
Hartree398970.88165398412.70481************ -310.02943 -129.26150 98.24714
E(xc) -2990.95603 -2991.59489 -3010.18856 -0.70455 0.04565 0.09009
Local ************************805588.87825 781.60109 251.30056 -220.86492
n-local 306.80634 306.13196 244.96855 -0.44645 -0.31541 0.16159
augment 3336.31010 3336.27196 3451.72219 0.52710 0.16226 -0.35583
Kinetic 9853.32577 9850.03350 10185.56304 19.51739 5.03322 0.05292
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.67664 -39.62491 -26.65331 0.02281 0.02287 -0.01954
-------------------------------------------------------------------------------------
Total -64.54658 -64.83589 4.18167 -0.94973 -2.24858 -0.62687
in kB -33.43881 -33.58869 2.16634 -0.49202 -1.16489 -0.32475
external pressure = -21.62 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
11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000
0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550
length of vectors
11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.994E+00 -.620E-01 0.287E+04 0.978E+00 0.894E-01 -.287E+04 0.194E-01 -.296E-01 -.101E+01 -.920E-03 0.199E-03 -.506E-01
-.136E-01 -.176E+01 0.287E+04 0.220E-01 0.175E+01 -.287E+04 -.783E-02 0.854E-02 -.102E+01 -.769E-03 0.394E-03 -.506E-01
-.443E+00 -.940E+00 0.287E+04 0.451E+00 0.953E+00 -.287E+04 -.576E-02 -.146E-01 -.104E+01 -.291E-03 0.991E-03 -.496E-01
0.583E+00 -.272E+01 0.287E+04 -.583E+00 0.271E+01 -.287E+04 0.630E-04 0.923E-02 -.104E+01 -.707E-03 0.578E-03 -.500E-01
0.427E+00 0.201E+01 0.287E+04 -.431E+00 -.199E+01 -.287E+04 0.776E-02 -.172E-01 -.104E+01 -.114E-02 -.117E-02 -.515E-01
-.394E-01 0.670E+00 0.286E+04 0.444E-01 -.678E+00 -.286E+04 -.298E-02 0.686E-02 -.108E+01 0.911E-04 -.148E-02 -.506E-01
-.130E+01 0.260E+01 0.287E+04 0.129E+01 -.258E+01 -.287E+04 0.112E-01 -.282E-01 -.107E+01 0.228E-03 -.503E-03 -.501E-01
0.938E+00 0.376E+00 0.287E+04 -.939E+00 -.386E+00 -.287E+04 0.404E-02 0.930E-02 -.108E+01 -.518E-03 -.137E-02 -.510E-01
0.234E+00 -.227E+01 0.287E+04 -.240E+00 0.227E+01 -.286E+04 0.472E-02 -.259E-03 -.104E+01 0.156E-02 0.105E-02 -.504E-01
0.281E+00 -.823E+00 0.287E+04 -.301E+00 0.851E+00 -.287E+04 0.204E-01 -.303E-01 -.101E+01 0.289E-03 0.120E-02 -.516E-01
-.981E+00 -.137E+01 0.287E+04 0.968E+00 0.136E+01 -.287E+04 0.156E-01 0.770E-02 -.100E+01 0.631E-05 0.982E-03 -.513E-01
0.974E+00 -.141E+01 0.288E+04 -.974E+00 0.144E+01 -.288E+04 -.257E-02 -.303E-01 -.104E+01 0.948E-03 0.157E-02 -.499E-01
-.102E+01 0.147E+01 0.287E+04 0.103E+01 -.149E+01 -.287E+04 -.719E-02 0.116E-01 -.107E+01 0.286E-03 -.406E-03 -.500E-01
-.273E+00 0.225E+01 0.288E+04 0.281E+00 -.223E+01 -.287E+04 -.846E-02 -.220E-01 -.102E+01 0.442E-04 -.539E-03 -.490E-01
0.342E-01 0.119E+01 0.287E+04 -.296E-01 -.120E+01 -.287E+04 -.585E-02 0.122E-01 -.989E+00 0.127E-03 -.289E-03 -.497E-01
0.123E+01 0.169E+01 0.287E+04 -.124E+01 -.167E+01 -.287E+04 0.317E-02 -.190E-01 -.101E+01 0.859E-03 -.113E-02 -.504E-01
0.835E-01 -.238E+01 0.106E+04 -.872E-01 0.239E+01 -.106E+04 0.843E-02 -.826E-02 -.373E+00 -.177E-02 0.109E-03 0.600E-01
-.288E+01 0.597E+00 0.107E+04 0.288E+01 -.561E+00 -.107E+04 0.229E-02 -.360E-01 -.424E+00 -.335E-02 0.758E-03 0.619E-01
-.331E+01 -.356E+01 0.107E+04 0.333E+01 0.358E+01 -.107E+04 -.125E-01 -.833E-02 -.391E+00 -.171E-02 -.164E-02 0.622E-01
0.388E+01 0.122E+01 0.107E+04 -.386E+01 -.119E+01 -.107E+04 -.161E-01 -.336E-01 -.348E+00 0.151E-02 -.482E-04 0.604E-01
-.192E+00 0.806E+00 0.105E+04 0.200E+00 -.807E+00 -.105E+04 -.395E-02 0.462E-02 -.395E+00 -.299E-03 0.105E-02 0.598E-01
0.354E+01 0.461E+01 0.106E+04 -.343E+01 -.457E+01 -.106E+04 -.956E-01 -.330E-01 -.476E+00 0.307E-02 0.353E-03 0.605E-01
-.756E-02 -.319E+01 0.106E+04 0.324E-01 0.321E+01 -.106E+04 -.228E-01 -.147E-02 -.379E+00 -.876E-03 -.171E-02 0.587E-01
0.145E+00 0.272E+01 0.106E+04 -.834E-01 -.269E+01 -.106E+04 -.564E-01 -.275E-01 -.479E+00 -.107E-02 -.146E-02 0.591E-01
-.407E+01 0.685E+00 0.108E+04 0.405E+01 -.653E+00 -.108E+04 0.202E-01 -.372E-01 -.377E+00 -.113E-02 0.289E-03 0.654E-01
-.644E-01 -.639E+01 0.107E+04 0.574E-01 0.636E+01 -.107E+04 0.297E-02 0.264E-01 -.373E+00 0.503E-03 -.133E-02 0.617E-01
0.307E+01 0.150E+01 0.108E+04 -.308E+01 -.150E+01 -.108E+04 0.734E-02 -.936E-02 -.308E+00 0.297E-02 -.513E-03 0.639E-01
0.315E+01 -.515E+01 0.107E+04 -.318E+01 0.513E+01 -.107E+04 0.174E-01 0.201E-01 -.360E+00 0.296E-02 -.829E-04 0.599E-01
-.339E+01 0.454E+01 0.106E+04 0.335E+01 -.453E+01 -.106E+04 0.350E-01 -.232E-02 -.419E+00 -.168E-02 0.107E-02 0.614E-01
0.530E-01 0.619E+00 0.105E+04 -.801E-01 -.640E+00 -.105E+04 0.259E-01 0.209E-01 -.424E+00 0.331E-03 0.180E-02 0.594E-01
0.219E+00 0.674E+01 0.106E+04 -.253E+00 -.675E+01 -.106E+04 0.308E-01 0.144E-01 -.387E+00 -.269E-03 0.229E-02 0.632E-01
0.169E+00 -.331E+01 0.105E+04 -.179E+00 0.323E+01 -.105E+04 0.620E-02 0.860E-01 -.500E+00 0.843E-03 -.854E-03 0.588E-01
0.122E+02 0.189E+02 -.754E+03 -.120E+02 -.189E+02 0.753E+03 -.139E+00 -.425E-01 0.148E+00 0.669E-02 0.502E-02 0.158E+00
0.162E+02 -.535E+01 -.738E+03 -.162E+02 0.534E+01 0.737E+03 0.209E-01 0.704E-02 0.354E+00 0.721E-02 -.304E-02 0.154E+00
0.988E+01 0.954E+01 -.776E+03 -.988E+01 -.955E+01 0.775E+03 0.111E-01 0.258E-02 0.344E+00 0.283E-02 0.169E-02 0.153E+00
0.191E+01 -.416E+01 -.770E+03 -.193E+01 0.414E+01 0.769E+03 0.259E-01 0.215E-01 0.414E+00 -.417E-02 -.125E-02 0.152E+00
0.221E+01 0.147E+02 -.783E+03 -.220E+01 -.147E+02 0.783E+03 -.158E-01 0.255E-01 0.365E+00 0.600E-03 0.715E-02 0.153E+00
-.507E+01 -.549E+01 -.785E+03 0.509E+01 0.551E+01 0.785E+03 -.117E-01 -.804E-02 0.411E+00 -.334E-02 -.339E-02 0.150E+00
0.246E+01 0.543E+01 -.786E+03 -.247E+01 -.546E+01 0.786E+03 0.152E-01 0.437E-01 0.392E+00 0.207E-02 0.151E-02 0.150E+00
0.707E+01 -.623E+01 -.778E+03 -.706E+01 0.629E+01 0.778E+03 -.122E-01 -.596E-01 0.408E+00 0.403E-03 -.370E-03 0.149E+00
-.176E+02 -.745E+01 -.742E+03 0.176E+02 0.743E+01 0.742E+03 0.173E-01 0.271E-01 0.309E+00 -.655E-02 -.333E-02 0.159E+00
-.990E+01 0.159E+02 -.743E+03 0.994E+01 -.159E+02 0.742E+03 -.341E-01 0.101E-01 0.345E+00 -.262E-02 0.659E-02 0.163E+00
-.107E+01 -.906E+01 -.716E+03 0.109E+01 0.907E+01 0.715E+03 -.218E-01 0.100E-01 0.262E+00 0.344E-02 -.480E-02 0.161E+00
-.106E+02 0.650E+01 -.770E+03 0.106E+02 -.662E+01 0.769E+03 -.957E-02 0.106E+00 0.445E+00 -.689E-02 0.360E-02 0.157E+00
-.660E+01 -.174E+02 -.751E+03 0.657E+01 0.176E+02 0.751E+03 0.227E-01 -.938E-01 0.485E+00 -.746E-03 -.810E-02 0.152E+00
-.131E+01 -.213E+01 -.791E+03 0.129E+01 0.213E+01 0.791E+03 0.189E-01 0.700E-02 0.357E+00 -.112E-02 -.813E-03 0.150E+00
0.487E+01 -.198E+02 -.770E+03 -.489E+01 0.198E+02 0.769E+03 0.117E-01 0.386E-01 0.305E+00 0.367E-02 -.504E-02 0.151E+00
-.346E+01 0.666E+01 -.787E+03 0.347E+01 -.666E+01 0.787E+03 -.800E-02 0.104E-02 0.380E+00 -.154E-02 0.512E-02 0.153E+00
0.143E+02 0.633E+02 -.241E+04 -.149E+02 -.643E+02 0.240E+04 0.591E+00 0.963E+00 0.256E+01 0.145E-01 0.591E-02 0.264E+00
0.254E+02 0.608E+02 -.261E+04 -.254E+02 -.612E+02 0.261E+04 0.293E-01 0.268E+00 0.930E+00 0.146E-01 0.203E-01 0.227E+00
0.701E+02 0.542E+02 -.251E+04 -.707E+02 -.549E+02 0.251E+04 0.528E+00 0.762E+00 0.224E+01 0.208E-01 0.280E-02 0.225E+00
-.147E+02 0.654E+02 -.259E+04 0.148E+02 -.656E+02 0.259E+04 -.480E-01 0.137E+00 0.853E+00 -.277E-02 0.296E-01 0.243E+00
0.230E+02 -.822E+02 -.246E+04 -.229E+02 0.831E+02 0.246E+04 -.227E+00 -.825E+00 0.196E+01 0.182E-01 -.194E-01 0.231E+00
0.105E+02 -.246E+02 -.263E+04 -.106E+02 0.247E+02 0.263E+04 0.626E-01 -.330E-01 0.822E+00 0.206E-02 0.374E-02 0.214E+00
0.513E+02 -.289E+02 -.258E+04 -.517E+02 0.292E+02 0.257E+04 0.357E+00 -.229E+00 0.112E+01 0.528E-02 -.712E-02 0.210E+00
0.791E+01 0.863E+01 -.264E+04 -.792E+01 -.861E+01 0.264E+04 0.132E-01 -.295E-01 0.918E+00 -.170E-03 0.808E-02 0.212E+00
0.139E+02 0.189E+02 -.264E+04 -.139E+02 -.190E+02 0.264E+04 0.349E-01 0.117E+00 0.916E+00 0.255E-02 0.578E-02 0.210E+00
0.186E+01 0.120E+02 -.262E+04 -.190E+01 -.120E+02 0.262E+04 0.683E-01 0.228E-02 0.929E+00 -.118E-01 0.681E-03 0.217E+00
-.251E+02 0.183E+02 -.264E+04 0.251E+02 -.184E+02 0.263E+04 0.270E-01 0.773E-01 0.876E+00 -.145E-01 0.137E-01 0.222E+00
-.785E+02 0.227E+02 -.252E+04 0.791E+02 -.229E+02 0.252E+04 -.508E+00 0.243E+00 0.797E+00 -.241E-01 0.309E-02 0.254E+00
-.123E+02 -.208E+02 -.264E+04 0.124E+02 0.209E+02 0.264E+04 -.434E-01 -.282E-01 0.865E+00 -.265E-02 -.934E-02 0.212E+00
-.446E+02 -.825E+02 -.246E+04 0.452E+02 0.832E+02 0.246E+04 -.473E+00 -.580E+00 0.275E+00 -.611E-02 -.271E-01 0.241E+00
-.595E+01 -.503E+02 -.263E+04 0.597E+01 0.505E+02 0.263E+04 -.166E-01 -.772E-01 0.834E+00 0.800E-03 -.138E-01 0.214E+00
-.338E+02 -.279E+02 -.262E+04 0.339E+02 0.280E+02 0.262E+04 -.244E-01 -.186E-01 0.861E+00 -.180E-01 -.143E-01 0.220E+00
-.606E+02 0.639E+02 -.297E+03 0.657E+02 -.706E+02 0.298E+03 -.494E+01 0.642E+01 -.176E+01 -.271E-02 -.929E-03 0.544E-01
-.564E+02 -.639E+02 -.280E+03 0.606E+02 0.690E+02 0.276E+03 -.424E+01 -.497E+01 0.333E+01 -.275E-02 -.821E-02 0.374E-01
-.395E+02 0.248E+02 -.313E+03 0.471E+02 -.278E+02 0.315E+03 -.740E+01 0.295E+01 -.209E+01 0.163E-01 -.470E-02 0.381E-01
0.182E+02 -.940E+02 -.325E+03 -.185E+02 0.102E+03 0.327E+03 0.160E+00 -.804E+01 -.196E+01 0.911E-02 -.631E-02 0.246E-01
-.151E+02 -.542E+02 -.177E+04 -.250E+02 0.605E+02 0.178E+04 0.397E+02 -.620E+01 -.108E+02 0.869E-02 -.412E-01 0.289E+00
0.168E+03 0.457E+00 -.183E+04 -.202E+03 -.255E+02 0.181E+04 0.340E+02 0.250E+02 0.161E+02 0.652E-01 -.220E-01 0.166E+00
-.222E+03 0.205E+03 -.151E+04 0.251E+03 -.234E+03 0.149E+04 -.286E+02 0.281E+02 0.269E+02 -.160E+00 0.154E+00 0.224E+00
0.235E+03 -.747E+02 -.156E+04 -.282E+03 0.900E+02 0.154E+04 0.450E+02 -.150E+02 0.176E+02 0.245E+00 -.787E-01 0.148E+00
-.106E+03 -.422E+02 -.169E+04 0.107E+03 0.445E+02 0.170E+04 -.798E+00 -.283E+01 -.613E+01 -.194E-01 -.130E-01 -.125E-01
-----------------------------------------------------------------------------------------------
-.734E+02 -.261E+02 -.489E+02 0.142E-12 0.284E-12 0.523E-11 0.732E+02 0.261E+02 0.417E+02 0.159E+00 -.180E-01 0.722E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00291 6.36598 0.01783 0.001980 -0.001988 -0.013762
9.61899 8.76632 0.01506 -0.000109 0.000628 -0.011154
8.23266 6.36673 0.01477 0.001772 -0.000599 -0.016404
6.84465 8.76697 0.02249 -0.000512 0.000156 -0.012106
12.38858 3.96419 0.01881 0.002473 -0.001815 -0.010648
11.00454 1.56190 0.02923 0.002128 -0.002836 -0.004935
9.61856 3.96382 0.01874 0.001912 -0.002974 -0.014067
2.68977 1.56592 0.02236 0.002320 -0.001629 -0.005751
15.16067 8.76616 0.02760 0.000359 -0.001613 -0.013247
13.77252 6.36728 0.01501 0.000661 -0.001721 -0.008391
12.38821 8.76511 0.02199 0.002428 -0.003655 -0.006918
5.45914 6.36651 0.01290 -0.000789 0.001852 -0.016079
8.23148 1.56177 0.02501 0.001967 -0.004726 -0.009724
6.84675 3.96330 0.01582 0.000461 -0.002436 -0.021999
5.46029 1.56293 0.02588 -0.001130 -0.000646 -0.002887
4.07375 3.96400 0.01533 0.000163 -0.002889 -0.004506
12.38898 7.16121 2.31641 0.002879 0.001393 -0.005758
11.00551 4.75854 2.31194 0.005300 0.001068 -0.020413
9.62005 7.16427 2.30985 0.007217 0.001932 -0.027026
13.77601 4.76089 2.30784 0.004654 -0.000160 -0.008680
11.00500 9.56168 2.32171 0.004723 0.005082 -0.009144
4.08088 2.36461 2.32302 0.017252 0.010300 0.017682
8.23551 9.56746 2.31177 0.001215 0.010577 -0.014298
12.39512 2.36064 2.32230 0.004688 0.001063 -0.012888
8.23255 4.76034 2.30518 -0.000502 -0.004293 -0.030007
6.84498 7.16164 2.30742 -0.003340 -0.000611 -0.036385
5.46032 4.76000 2.30389 -0.000689 -0.006901 -0.011776
15.16035 7.15972 2.31289 -0.000718 0.000680 -0.012309
9.61895 2.35764 2.31868 -0.004389 0.001088 -0.019490
13.77422 9.56119 2.32442 -0.000777 0.001959 -0.007067
6.84704 2.36112 2.31948 -0.003698 0.003725 -0.007359
16.54791 9.55803 2.32982 -0.002946 0.006294 -0.011781
5.46671 3.15679 4.57924 0.018262 0.009959 0.029636
4.06997 5.55519 4.55257 -0.006111 -0.000857 -0.014998
2.68940 3.15513 4.57794 0.009801 0.000616 -0.012730
12.38630 5.55252 4.56660 0.005630 0.001669 -0.012862
6.84666 0.75722 4.58534 -0.002925 -0.003737 -0.010126
11.00385 7.95997 4.57742 0.003084 0.004249 -0.014573
4.07485 0.76090 4.58095 0.008193 0.016091 -0.010839
13.77543 7.96354 4.57453 0.004625 0.005769 -0.008645
9.62512 5.55525 4.55470 0.016256 -0.001078 -0.057496
8.23738 3.15280 4.56410 0.005531 0.001061 -0.023322
6.84799 5.55753 4.54458 -0.001750 0.014789 -0.034552
11.00999 3.14675 4.57033 0.016418 -0.009630 -0.039812
8.23192 7.97863 4.55062 -0.002724 0.045049 -0.071662
1.30268 0.75849 4.58367 0.002947 0.012299 -0.007652
5.46071 7.95793 4.57788 -0.000187 0.017927 -0.031987
9.61925 0.75564 4.58672 0.002185 0.005130 -0.014644
6.84262 3.94691 6.83596 -0.004401 0.011761 -0.033154
5.45639 1.54429 6.88574 -0.010833 -0.020990 0.005907
4.05428 3.95034 6.84922 -0.027248 0.012252 0.014612
8.23364 1.54972 6.88264 0.006880 -0.005889 -0.025974
5.45635 6.36453 6.82581 -0.013944 0.033526 -0.040210
15.15623 8.75709 6.88866 -0.003353 0.012201 -0.006806
13.75697 6.36318 6.84309 -0.002346 0.007434 0.003120
12.38659 8.75834 6.88484 0.004948 -0.000740 -0.002311
2.68308 1.54892 6.88420 0.003066 0.007179 -0.003592
12.38304 3.95329 6.87497 0.019922 0.003740 -0.008517
11.00193 1.55068 6.88770 0.014458 -0.001261 -0.010676
9.63958 3.94855 6.84060 0.043511 0.006426 -0.083402
9.61919 8.76204 6.87723 0.020336 0.040096 -0.009023
8.25576 6.39665 6.78666 0.044592 0.080637 -0.137114
6.84758 8.76109 6.88010 -0.005476 0.030907 -0.012649
11.00442 6.35730 6.87299 0.025348 0.012906 -0.011681
8.20890 4.03102 9.35135 0.122380 -0.302462 0.099849
8.18826 5.43325 8.68605 -0.009084 0.147717 -0.045010
5.56860 4.87889 9.54485 0.139937 0.020339 0.028885
4.68799 6.15013 9.52720 -0.102077 0.108378 0.030707
7.60837 4.77491 9.15362 -0.334036 0.044652 -0.081924
4.68108 5.20597 9.28921 -0.063188 -0.048576 0.112525
8.58700 3.36428 11.12078 0.103912 0.000313 0.650254
6.49161 4.60340 11.47844 -0.770407 0.219771 0.461914
7.76450 4.19138 12.00315 0.670915 -0.545931 -0.170187
-----------------------------------------------------------------------------------
total drift: -0.002763 -0.001000 -0.012018
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.7913266775 eV
energy without entropy= -454.7912390766 energy(sigma->0) = -454.79129748
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.792
2 0.375 0.214 7.203 7.791
3 0.374 0.214 7.203 7.791
4 0.375 0.214 7.203 7.792
5 0.375 0.214 7.203 7.792
6 0.376 0.214 7.203 7.793
7 0.375 0.214 7.203 7.792
8 0.376 0.214 7.202 7.792
9 0.376 0.214 7.202 7.792
10 0.375 0.214 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.375 0.213 7.204 7.791
13 0.375 0.214 7.203 7.792
14 0.375 0.214 7.203 7.792
15 0.375 0.215 7.202 7.792
16 0.375 0.214 7.203 7.791
17 0.365 0.273 7.198 7.836
18 0.366 0.274 7.197 7.837
19 0.365 0.273 7.198 7.837
20 0.366 0.274 7.199 7.838
21 0.365 0.273 7.198 7.836
22 0.366 0.274 7.197 7.837
23 0.366 0.274 7.198 7.837
24 0.366 0.274 7.196 7.836
25 0.366 0.274 7.198 7.838
26 0.365 0.274 7.199 7.838
27 0.366 0.274 7.199 7.839
28 0.365 0.273 7.198 7.837
29 0.365 0.273 7.198 7.837
30 0.365 0.273 7.197 7.836
31 0.366 0.274 7.198 7.837
32 0.366 0.273 7.196 7.835
33 0.367 0.277 7.190 7.833
34 0.366 0.274 7.200 7.841
35 0.366 0.275 7.194 7.836
36 0.366 0.273 7.198 7.837
37 0.365 0.272 7.199 7.836
38 0.365 0.272 7.199 7.835
39 0.365 0.273 7.199 7.837
40 0.365 0.273 7.199 7.836
41 0.367 0.275 7.199 7.841
42 0.366 0.275 7.199 7.840
43 0.367 0.275 7.200 7.843
44 0.366 0.275 7.199 7.840
45 0.367 0.275 7.203 7.844
46 0.366 0.274 7.198 7.838
47 0.366 0.275 7.195 7.835
48 0.365 0.273 7.199 7.837
49 0.361 0.219 7.209 7.789
50 0.374 0.213 7.207 7.795
51 0.365 0.212 7.210 7.788
52 0.375 0.214 7.206 7.795
53 0.368 0.216 7.214 7.798
54 0.375 0.214 7.205 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 7.793
58 0.376 0.215 7.203 7.794
59 0.376 0.215 7.202 7.793
60 0.377 0.217 7.217 7.811
61 0.377 0.217 7.201 7.795
62 0.385 0.228 7.227 7.840
63 0.375 0.215 7.204 7.795
64 0.376 0.216 7.204 7.796
65 1.172 0.668 0.363 2.203
66 1.171 0.686 0.351 2.208
67 1.161 0.650 0.353 2.164
68 1.182 0.633 0.354 2.170
69 0.149 0.639 0.000 0.788
70 0.147 0.639 0.000 0.787
71 0.155 0.622 0.000 0.777
72 0.155 0.624 0.000 0.779
73 0.520 0.701 0.108 1.329
--------------------------------------------------
tot 29.51 21.50 462.43 513.44
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 -0.001 -0.000 -0.001
--------------------------------------------------
tot -0.00 -0.00 0.01 0.01
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 8090.248
User time (sec): 6396.544
System time (sec): 1693.704
Elapsed time (sec): 8095.199
Maximum memory used (kb): 213732.
Average memory used (kb): N/A
Minor page faults: 230392
Major page faults: 0
Voluntary context switches: 4356