iterations/neb1_max2_image05_iter27_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 2024.09.29 14:58:25
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.661 0.663 0.001- 3 2.77 10 2.77 2 2.77 11 2.77 7 2.77 5 2.77 19 2.80 17 2.80
18 2.80
2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80
21 2.80
3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.77 14 2.77 19 2.80 26 2.80
25 2.80
4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 8 2.77 3 2.77 2 2.77 23 2.79 26 2.80
32 2.80
5 0.911 0.413 0.001- 7 2.77 8 2.77 6 2.77 1 2.77 16 2.77 10 2.77 20 2.79 18 2.80
24 2.81
6 0.911 0.163 0.001- 4 2.77 9 2.77 8 2.77 5 2.77 13 2.77 7 2.77 29 2.79 24 2.79
32 2.81
7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 3 2.77 6 2.77 13 2.77 25 2.79 18 2.80
29 2.81
8 0.161 0.163 0.001- 16 2.77 6 2.77 15 2.77 5 2.77 4 2.77 2 2.77 22 2.80 23 2.80
24 2.80
9 0.911 0.913 0.001- 13 2.77 6 2.77 4 2.77 12 2.77 10 2.77 11 2.77 28 2.79 30 2.80
32 2.80
10 0.911 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 20 2.80 17 2.80
28 2.80
11 0.661 0.913 0.001- 2 2.77 15 2.77 10 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80
30 2.80
12 0.161 0.663 0.001- 9 2.77 4 2.77 3 2.77 16 2.77 10 2.77 14 2.77 27 2.80 26 2.80
28 2.80
13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 31 2.80 29 2.80
30 2.80
14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 16 2.77 3 2.77 12 2.77 27 2.79 25 2.79
31 2.80
15 0.411 0.163 0.001- 11 2.77 2 2.77 13 2.77 8 2.77 14 2.77 16 2.77 22 2.79 31 2.80
21 2.80
16 0.161 0.413 0.001- 8 2.77 15 2.77 12 2.77 5 2.77 14 2.77 10 2.78 27 2.79 20 2.79
22 2.80
17 0.744 0.746 0.080- 36 2.77 40 2.77 38 2.77 19 2.77 21 2.77 30 2.77 20 2.77 28 2.77
18 2.77 1 2.80 11 2.80 10 2.80
18 0.745 0.495 0.080- 36 2.76 41 2.76 20 2.77 25 2.77 29 2.77 24 2.77 17 2.77 19 2.78
44 2.78 7 2.80 5 2.80 1 2.80
19 0.494 0.746 0.080- 45 2.76 21 2.77 17 2.77 38 2.77 23 2.77 41 2.77 26 2.77 25 2.77
18 2.78 1 2.80 3 2.80 2 2.80
20 0.994 0.496 0.079- 34 2.76 36 2.77 28 2.77 18 2.77 27 2.77 24 2.77 22 2.77 17 2.77
35 2.78 5 2.79 16 2.79 10 2.80
21 0.495 0.996 0.080- 39 2.77 19 2.77 38 2.77 23 2.77 37 2.77 30 2.77 31 2.77 17 2.77
22 2.77 11 2.80 15 2.80 2 2.80
22 0.245 0.246 0.080- 33 2.76 35 2.77 23 2.77 27 2.77 24 2.77 31 2.77 21 2.77 20 2.77
39 2.77 15 2.79 8 2.80 16 2.80
23 0.245 0.996 0.080- 45 2.76 24 2.76 22 2.77 21 2.77 39 2.77 19 2.77 32 2.77 26 2.78
46 2.78 4 2.79 8 2.80 2 2.80
24 0.995 0.245 0.080- 35 2.75 23 2.76 44 2.77 22 2.77 20 2.77 29 2.77 18 2.77 46 2.77
32 2.78 6 2.79 8 2.80 5 2.81
25 0.494 0.496 0.080- 43 2.76 41 2.76 18 2.77 26 2.77 27 2.77 42 2.77 31 2.77 19 2.77
29 2.78 7 2.79 14 2.79 3 2.80
26 0.244 0.746 0.080- 43 2.76 32 2.76 45 2.76 28 2.77 27 2.77 25 2.77 19 2.77 23 2.78
47 2.78 4 2.80 3 2.80 12 2.80
27 0.244 0.496 0.079- 34 2.76 43 2.76 22 2.77 28 2.77 20 2.77 31 2.77 26 2.77 25 2.77
33 2.78 14 2.79 16 2.79 12 2.80
28 0.995 0.746 0.080- 34 2.75 32 2.77 26 2.77 40 2.77 27 2.77 20 2.77 17 2.77 30 2.77
47 2.78 9 2.79 12 2.80 10 2.80
29 0.745 0.245 0.080- 42 2.76 44 2.76 30 2.77 18 2.77 24 2.77 32 2.77 31 2.77 25 2.78
48 2.78 6 2.79 13 2.80 7 2.81
30 0.744 0.996 0.080- 40 2.76 37 2.77 29 2.77 21 2.77 31 2.77 17 2.77 48 2.77 28 2.77
32 2.77 9 2.80 11 2.80 13 2.80
31 0.495 0.246 0.080- 33 2.76 42 2.76 22 2.77 21 2.77 30 2.77 27 2.77 25 2.77 29 2.77
37 2.77 13 2.80 15 2.80 14 2.80
32 0.995 0.995 0.080- 46 2.76 26 2.76 48 2.76 28 2.77 29 2.77 30 2.77 23 2.77 47 2.77
24 2.78 9 2.80 4 2.80 6 2.81
33 0.328 0.328 0.157- 31 2.76 22 2.76 37 2.77 39 2.77 43 2.77 34 2.77 27 2.78 35 2.78
51 2.78 42 2.78 49 2.78 50 2.82
34 0.078 0.578 0.157- 28 2.75 20 2.76 27 2.76 47 2.77 35 2.77 36 2.77 33 2.77 43 2.78
40 2.78 51 2.80 55 2.80 53 2.80
35 0.078 0.328 0.157- 24 2.75 51 2.76 22 2.77 44 2.77 39 2.77 46 2.77 36 2.77 34 2.77
20 2.78 33 2.78 58 2.81 57 2.82
36 0.828 0.578 0.157- 18 2.76 41 2.76 17 2.77 20 2.77 35 2.77 44 2.77 34 2.77 55 2.77
38 2.77 40 2.78 64 2.81 58 2.81
37 0.578 0.079 0.158- 30 2.77 33 2.77 40 2.77 21 2.77 42 2.77 48 2.77 38 2.77 39 2.77
31 2.77 50 2.80 52 2.80 56 2.80
38 0.578 0.829 0.158- 21 2.77 17 2.77 19 2.77 45 2.77 40 2.77 41 2.77 39 2.77 37 2.77
36 2.77 61 2.80 64 2.80 56 2.80
39 0.328 0.079 0.158- 45 2.77 21 2.77 33 2.77 35 2.77 23 2.77 46 2.77 38 2.77 37 2.77
22 2.77 50 2.80 57 2.80 61 2.80
40 0.828 0.829 0.158- 30 2.76 48 2.77 37 2.77 17 2.77 28 2.77 38 2.77 47 2.77 55 2.77
34 2.78 36 2.78 56 2.81 54 2.81
41 0.578 0.578 0.157- 18 2.76 25 2.76 36 2.76 42 2.77 19 2.77 38 2.77 43 2.77 44 2.78
62 2.78 45 2.78 64 2.80 60 2.82
42 0.579 0.328 0.157- 29 2.76 44 2.76 31 2.76 48 2.77 41 2.77 37 2.77 25 2.77 49 2.78
43 2.78 33 2.78 60 2.81 52 2.82
43 0.328 0.579 0.157- 25 2.76 26 2.76 47 2.76 27 2.76 33 2.77 41 2.77 34 2.78 42 2.78
45 2.78 62 2.79 49 2.80 53 2.80
44 0.828 0.328 0.158- 42 2.76 29 2.76 46 2.77 35 2.77 48 2.77 24 2.77 36 2.77 41 2.78
18 2.78 58 2.79 60 2.81 59 2.81
45 0.328 0.829 0.157- 46 2.76 23 2.76 26 2.76 19 2.76 39 2.77 38 2.77 47 2.77 43 2.78
41 2.78 62 2.79 61 2.81 63 2.81
46 0.078 0.078 0.158- 32 2.76 45 2.76 44 2.77 48 2.77 35 2.77 39 2.77 24 2.77 23 2.78
47 2.78 57 2.79 63 2.80 59 2.81
47 0.079 0.828 0.158- 43 2.76 34 2.77 45 2.77 40 2.77 32 2.77 48 2.78 46 2.78 53 2.78
28 2.78 26 2.78 63 2.79 54 2.80
48 0.828 0.078 0.158- 32 2.76 40 2.77 44 2.77 42 2.77 46 2.77 30 2.77 37 2.77 47 2.78
29 2.78 59 2.80 52 2.80 54 2.80
49 0.413 0.410 0.236- 52 2.76 60 2.77 50 2.77 42 2.78 33 2.78 53 2.78 62 2.79 51 2.80
43 2.80
50 0.412 0.161 0.237- 56 2.76 61 2.77 49 2.77 51 2.77 52 2.77 57 2.78 37 2.80 39 2.80
33 2.82
51 0.161 0.409 0.235- 57 2.76 35 2.76 58 2.76 50 2.77 33 2.78 53 2.79 55 2.79 34 2.80
49 2.80
52 0.662 0.161 0.237- 49 2.76 54 2.76 59 2.77 56 2.77 60 2.77 50 2.77 48 2.80 37 2.80
42 2.82
53 0.162 0.660 0.236- 47 2.78 49 2.78 54 2.78 51 2.79 63 2.79 55 2.79 62 2.79 43 2.80
34 2.80
54 0.911 0.912 0.237- 52 2.76 56 2.77 59 2.77 55 2.78 63 2.78 53 2.78 48 2.80 47 2.80
40 2.81
55 0.909 0.662 0.235- 64 2.75 56 2.76 36 2.77 40 2.77 58 2.77 54 2.78 53 2.79 51 2.79
34 2.80
56 0.661 0.912 0.237- 55 2.76 50 2.76 52 2.77 61 2.77 54 2.77 64 2.77 37 2.80 38 2.80
40 2.81
57 0.161 0.161 0.237- 51 2.76 63 2.76 61 2.77 59 2.77 58 2.78 50 2.78 46 2.79 39 2.80
35 2.82
58 0.911 0.411 0.237- 60 2.76 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.79 35 2.81
36 2.81
59 0.911 0.161 0.237- 52 2.77 58 2.77 60 2.77 57 2.77 54 2.77 63 2.77 48 2.80 46 2.81
44 2.81
60 0.662 0.411 0.237- 58 2.76 49 2.77 59 2.77 52 2.77 64 2.77 62 2.77 66 2.78 44 2.81
42 2.81 41 2.82
61 0.411 0.912 0.237- 62 2.76 50 2.77 63 2.77 57 2.77 56 2.77 64 2.77 38 2.80 39 2.80
45 2.81
62 0.412 0.662 0.236- 66 2.30 64 2.76 61 2.76 63 2.77 60 2.77 41 2.78 53 2.79 45 2.79
49 2.79 43 2.79
63 0.162 0.912 0.237- 57 2.76 61 2.77 62 2.77 59 2.77 54 2.78 53 2.79 47 2.79 46 2.80
45 2.81
64 0.661 0.662 0.237- 55 2.75 62 2.76 58 2.77 61 2.77 56 2.77 60 2.77 38 2.80 41 2.80
36 2.81
65 0.581 0.357 0.331- 71 1.01 66 2.00 73 2.07
66 0.467 0.551 0.306- 69 1.02 65 2.00 62 2.30 60 2.78
67 0.244 0.509 0.331- 70 0.99 68 1.54
68 0.102 0.646 0.330- 70 0.98 67 1.54
69 0.406 0.565 0.334- 66 1.02
70 0.151 0.553 0.316- 68 0.98 67 0.99
71 0.598 0.342 0.365- 65 1.01
72 0.345 0.460 0.394-
73 0.462 0.483 0.384- 65 2.07
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 : 3092.6659
direct lattice vectors reciprocal lattice vectors
11.086898820 0.000000000 0.000000000 0.090196548 -0.052074996 0.000000000
5.543449010 9.601536250 0.000000000 0.000000000 0.104150000 0.000000000
0.000000000 0.000000000 29.052412360 0.000000000 0.000000000 0.034420550
length of vectors
11.086898820 11.086898813 29.052412360 0.104150000 0.104150000 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660804040 0.662989000 0.000686680
0.411031710 0.913050410 0.000587480
0.410957990 0.663087510 0.000674420
0.160786850 0.913078300 0.000939970
0.910784810 0.412896380 0.000720710
0.911108650 0.162722030 0.001065810
0.661018020 0.412894970 0.000775100
0.160936650 0.163025060 0.000664600
0.910873470 0.913015720 0.001128550
0.910596440 0.663165490 0.000589470
0.660760890 0.912997480 0.000830420
0.160851010 0.663042390 0.000576230
0.660988170 0.162765650 0.000924210
0.411103170 0.412840690 0.000720730
0.411049210 0.162797830 0.000852750
0.160940640 0.412867500 0.000525240
0.744400710 0.745773790 0.079755520
0.744670810 0.495438090 0.079759970
0.494357790 0.746138030 0.079661840
0.994463650 0.495732480 0.079413040
0.494533920 0.995729800 0.079976920
0.244629600 0.245813270 0.079698700
0.244538040 0.996204950 0.079661270
0.995001880 0.245446880 0.079908860
0.494494910 0.495801270 0.079629790
0.244320330 0.745809110 0.079714800
0.244474140 0.495660560 0.079423000
0.994640520 0.745549330 0.079798000
0.744959580 0.245278310 0.079916470
0.744453180 0.995671020 0.080089460
0.494560950 0.245625660 0.079880820
0.994978540 0.994972950 0.080411940
0.328376590 0.328206450 0.157286050
0.077894500 0.578246680 0.156799330
0.077776860 0.328213410 0.157325690
0.827891690 0.578009850 0.157203280
0.578124310 0.078714170 0.157831550
0.577990530 0.828580940 0.157632990
0.327839330 0.078824430 0.157653060
0.827728120 0.829066470 0.157554030
0.578354220 0.578324580 0.157273690
0.579056640 0.328174740 0.157367740
0.328082180 0.578514310 0.157051730
0.828408300 0.327785240 0.157677990
0.327594170 0.829491500 0.157229690
0.077936890 0.078388160 0.157824960
0.078572580 0.827526520 0.158218020
0.828375700 0.078214890 0.158005530
0.413005010 0.409786530 0.235692110
0.411740590 0.160810470 0.236877810
0.160771930 0.409481590 0.235243030
0.661707510 0.161129640 0.237107500
0.161638800 0.660251830 0.236243740
0.910905260 0.911567230 0.237213410
0.909316590 0.662025750 0.235459930
0.660999220 0.911751730 0.236966110
0.161262970 0.160651670 0.236882980
0.910666460 0.411145130 0.236639200
0.911218290 0.161239080 0.237159170
0.661721230 0.411198740 0.237015360
0.411341790 0.911544250 0.236728340
0.412234750 0.662037010 0.235661240
0.161765270 0.911545800 0.236927040
0.661273550 0.661546180 0.236656660
0.581303800 0.357210620 0.330795670
0.466982980 0.550656690 0.305858800
0.243926720 0.508973680 0.331242440
0.102286210 0.645717310 0.330424150
0.406427100 0.565494340 0.334110630
0.151016640 0.553214830 0.316281980
0.597518410 0.342220400 0.365130380
0.345004370 0.460212790 0.394127020
0.462055790 0.482741840 0.384438560
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065516 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716667 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716667 0.034716667 0.034420550
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 -0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970587
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086898820 0.000000000 0.000000000 0.090196548 -0.052074996 0.000000000
5.543449010 9.601536250 0.000000000 0.000000000 0.104150000 0.000000000
0.000000000 0.000000000 29.052412360 0.000000000 0.000000000 0.034420550
length of vectors
11.086898820 11.086898813 29.052412360 0.104150000 0.104150000 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)
0.66080404 0.66298900 0.00068668
0.41103171 0.91305041 0.00058748
0.41095799 0.66308751 0.00067442
0.16078685 0.91307830 0.00093997
0.91078481 0.41289638 0.00072071
0.91110865 0.16272203 0.00106581
0.66101802 0.41289497 0.00077510
0.16093665 0.16302506 0.00066460
0.91087347 0.91301572 0.00112855
0.91059644 0.66316549 0.00058947
0.66076089 0.91299748 0.00083042
0.16085101 0.66304239 0.00057623
0.66098817 0.16276565 0.00092421
0.41110317 0.41284069 0.00072073
0.41104921 0.16279783 0.00085275
0.16094064 0.41286750 0.00052524
0.74440071 0.74577379 0.07975552
0.74467081 0.49543809 0.07975997
0.49435779 0.74613803 0.07966184
0.99446365 0.49573248 0.07941304
0.49453392 0.99572980 0.07997692
0.24462960 0.24581327 0.07969870
0.24453804 0.99620495 0.07966127
0.99500188 0.24544688 0.07990886
0.49449491 0.49580127 0.07962979
0.24432033 0.74580911 0.07971480
0.24447414 0.49566056 0.07942300
0.99464052 0.74554933 0.07979800
0.74495958 0.24527831 0.07991647
0.74445318 0.99567102 0.08008946
0.49456095 0.24562566 0.07988082
0.99497854 0.99497295 0.08041194
0.32837659 0.32820645 0.15728605
0.07789450 0.57824668 0.15679933
0.07777686 0.32821341 0.15732569
0.82789169 0.57800985 0.15720328
0.57812431 0.07871417 0.15783155
0.57799053 0.82858094 0.15763299
0.32783933 0.07882443 0.15765306
0.82772812 0.82906647 0.15755403
0.57835422 0.57832458 0.15727369
0.57905664 0.32817474 0.15736774
0.32808218 0.57851431 0.15705173
0.82840830 0.32778524 0.15767799
0.32759417 0.82949150 0.15722969
0.07793689 0.07838816 0.15782496
0.07857258 0.82752652 0.15821802
0.82837570 0.07821489 0.15800553
0.41300501 0.40978653 0.23569211
0.41174059 0.16081047 0.23687781
0.16077193 0.40948159 0.23524303
0.66170751 0.16112964 0.23710750
0.16163880 0.66025183 0.23624374
0.91090526 0.91156723 0.23721341
0.90931659 0.66202575 0.23545993
0.66099922 0.91175173 0.23696611
0.16126297 0.16065167 0.23688298
0.91066646 0.41114513 0.23663920
0.91121829 0.16123908 0.23715917
0.66172123 0.41119874 0.23701536
0.41134179 0.91154425 0.23672834
0.41223475 0.66203701 0.23566124
0.16176527 0.91154580 0.23692704
0.66127355 0.66154618 0.23665666
0.58130380 0.35721062 0.33079567
0.46698298 0.55065669 0.30585880
0.24392672 0.50897368 0.33124244
0.10228621 0.64571731 0.33042415
0.40642710 0.56549434 0.33411063
0.15101664 0.55321483 0.31628198
0.59751841 0.34222040 0.36513038
0.34500437 0.46021279 0.39412702
0.46205579 0.48274184 0.38443856
position of ions in cartesian coordinates (Angst):
11.00151325 6.36571292 0.01994971
9.61851537 8.76668661 0.01706771
8.23204146 6.36665876 0.01959353
6.84423054 8.76695440 0.02730840
12.38664906 3.96443956 0.02093836
11.00341069 1.56238147 0.03096435
9.61750212 3.96442602 0.02251852
2.68800946 1.56529102 0.01930823
15.16001809 8.76635353 0.03278710
13.77191468 6.36740749 0.01712553
12.38694411 8.76617840 0.02412570
5.45888055 6.36622554 0.01674087
8.23059204 1.56280029 0.02685053
6.84642056 3.96390485 0.02093895
5.45972247 1.56310927 0.02477444
4.07304253 3.96416227 0.01525949
12.38725433 7.16057408 2.31709026
11.00252571 4.75696678 2.31721954
9.61707292 7.16407134 2.31436863
13.77358559 4.75979338 2.30714038
11.00262491 9.56053577 2.32352246
4.07483695 2.36018502 2.31543950
8.23357985 9.56509794 2.31435207
12.39210743 2.35666712 2.32154515
8.23086409 4.76045387 2.31343750
6.84310955 7.16091321 2.31590724
5.45812909 4.75910283 2.30742975
15.16039350 7.15841892 2.31832440
9.61897929 2.35504858 2.32176624
13.77312861 9.55997139 2.32679202
6.84476053 2.35838368 2.32073052
16.54680822 9.55326885 2.33616084
5.46007375 3.15128613 4.56953918
4.06908943 5.55205646 4.55539879
2.68173848 3.15135295 4.57069082
12.38291953 5.54978253 4.56713451
6.84595372 0.75577696 4.58538727
11.00131872 7.95564993 4.57961863
4.07168069 0.75683562 4.58020171
13.77282562 7.96031177 4.57732465
9.61806754 5.55280442 4.56918010
8.23916232 3.15098166 4.57191247
6.84437851 5.55462612 4.56273162
11.00153977 3.14724186 4.58092599
8.23024725 7.96439271 4.56790179
1.29861918 0.75264676 4.58519582
5.45847731 7.94552588 4.59661516
9.61769783 0.75098310 4.59044181
6.85057549 3.93458022 6.84742437
5.45637090 1.54402756 6.88187182
4.05240244 3.93165233 6.83437751
8.22949816 1.54709208 6.88854486
5.45214537 6.33943188 6.86345055
15.15234091 8.75244580 6.89162180
13.75140702 6.35646424 6.84067898
12.38268070 8.75421729 6.88443714
2.67847057 1.54250283 6.88202202
12.37562896 3.94762487 6.87493962
10.99640560 1.54814287 6.89004600
9.61589557 3.94813961 6.88586797
9.61360388 8.75222516 6.87752935
8.24037337 6.35657235 6.84652752
6.84658284 8.75224004 6.88330207
10.99872046 6.35185963 6.87544687
8.42503527 3.42977072 9.61041221
8.22993033 5.28715017 8.88593598
5.52586051 4.88692924 9.62339196
4.71353784 6.19987816 9.59961866
7.64080517 5.42961440 9.70671980
4.74102441 5.31171224 9.18875450
8.52170749 3.28584158 10.60791836
6.37619468 4.41874979 11.45034071
7.79882057 4.63506328 11.16886757
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231
k-point 2 : 0.3333-0.0000 0.0000 plane waves: 56149
k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149
k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196
maximum and minimum number of plane-waves per node : 3542 3485
maximum number of plane-waves: 56231
maximum index in each direction:
IXMAX= 18 IYMAX= 18 IZMAX= 47
IXMIN= -18 IYMIN= -18 IZMIN= -47
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
NGZ is ok and might be reduce to 192
parallel 3D FFT for wavefunctions:
minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 37 NGY = 37 NGZ = 95
(NGX =144 NGY =144 NGZ =384)
gives a total of 130055 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 674.0000000 magnetization 73.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 4617 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9000
total energy-change (2. order) : 0.4225362E+04 (-0.2538871E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem
Tr[quadrupol] -14343.881642
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005079 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65740627
Ewald energy TEWEN = 353883.64975753
-Hartree energ DENC = -404373.14846138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.87488952
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00015823
eigenvalues EBANDS = 2473.52594901
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4225.36225620 eV
energy without entropy = 4225.36209797 energy(sigma->0) = 4225.36220345
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11024
total energy-change (2. order) :-0.4330086E+04 (-0.3927899E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem
Tr[quadrupol] -14343.881642
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005079 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65740627
Ewald energy TEWEN = 353883.64975753
-Hartree energ DENC = -404373.14846138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.87488952
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00042277
eigenvalues EBANDS = -1856.55913456
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.72340838 eV
energy without entropy = -104.72298561 energy(sigma->0) = -104.72326745
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10232
total energy-change (2. order) :-0.3217168E+03 (-0.3013985E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem
Tr[quadrupol] -14343.881642
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005079 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65740627
Ewald energy TEWEN = 353883.64975753
-Hartree energ DENC = -404373.14846138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.87488952
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00639727
eigenvalues EBANDS = -2178.28272216
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.44017594 eV
energy without entropy = -426.44657321 energy(sigma->0) = -426.44230836
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11000
total energy-change (2. order) :-0.8512925E+01 (-0.8409222E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem
Tr[quadrupol] -14343.881642
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005079 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65740627
Ewald energy TEWEN = 353883.64975753
-Hartree energ DENC = -404373.14846138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.87488952
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00958236
eigenvalues EBANDS = -2186.79883267
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.95310136 eV
energy without entropy = -434.96268372 energy(sigma->0) = -434.95629548
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11104
total energy-change (2. order) :-0.2884772E+00 (-0.2875376E+00)
number of electron 674.0000009 magnetization 69.7811332
augmentation part 188.6959817 magnetization 54.6739075
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem
Tr[quadrupol] -14343.881642
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005079 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99184E+01 rms(broyden)= 0.99180E+01
rms(prec ) = 0.99865E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65740627
Ewald energy TEWEN = 353883.64975753
-Hartree energ DENC = -404373.14846138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.87488952
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00963360
eigenvalues EBANDS = -2187.08736110
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.24157855 eV
energy without entropy = -435.25121215 energy(sigma->0) = -435.24478975
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9677
total energy-change (2. order) : 0.5731842E+02 (-0.1146967E+02)
number of electron 674.0000010 magnetization 66.5479521
augmentation part 198.5324789 magnetization 47.9615012
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.160322 electrons x Angstroem
Tr[quadrupol] -14334.346675
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000752 eV
added-field ion interaction 1.370673 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67974E+01 rms(broyden)= 0.67972E+01
rms(prec ) = 0.70141E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0521
1.0521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.02224859
Ewald energy TEWEN = 353883.64975753
-Hartree energ DENC = -403637.08936821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.36671969
PAW double counting = 52045.31778994 -50336.44237900
entropy T*S EENTRO = 0.00157886
eigenvalues EBANDS = -2785.70013740
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.92315669 eV
energy without entropy = -377.92473554 energy(sigma->0) = -377.92368297
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10085
total energy-change (2. order) :-0.1484415E+03 (-0.1837720E+02)
number of electron 674.0000009 magnetization 63.7364131
augmentation part 193.5650849 magnetization 52.1762082
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -2.287401 electrons x Angstroem
Tr[quadrupol] -14354.556940
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.153071 eV
added-field ion interaction -46.855180 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95287E+01 rms(broyden)= 0.95285E+01
rms(prec ) = 0.11065E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8500
1.3712 0.3288
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1306.64407635
Ewald energy TEWEN = 353883.64975753
-Hartree energ DENC = -404413.31226191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.41210714
PAW double counting = 57046.03026812 -55382.09601562
entropy T*S EENTRO = -0.01324782
eigenvalues EBANDS = -2050.62997515
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -526.36465805 eV
energy without entropy = -526.35141023 energy(sigma->0) = -526.36024211
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10146
total energy-change (2. order) : 0.7475565E+02 (-0.8261706E+01)
number of electron 674.0000010 magnetization 62.3278480
augmentation part 199.4618491 magnetization 48.4106978
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 2.244189 electrons x Angstroem
Tr[quadrupol] -14349.425053
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.147342 eV
added-field ion interaction 72.753406 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67691E+01 rms(broyden)= 0.67686E+01
rms(prec ) = 0.85120E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7910
1.6458 0.4836 0.2436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.25839054
Ewald energy TEWEN = 353883.64975753
-Hartree energ DENC = -403916.77262989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.36849117
PAW double counting = 60042.70958877 -58412.10552435
entropy T*S EENTRO = -0.00394230
eigenvalues EBANDS = -2562.66377074
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -451.60900596 eV
energy without entropy = -451.60506367 energy(sigma->0) = -451.60769187
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10176
total energy-change (2. order) : 0.4722033E+01 (-0.4360736E+01)
number of electron 674.0000009 magnetization 60.2281880
augmentation part 200.1855333 magnetization 48.5764735
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -2.111845 electrons x Angstroem
Tr[quadrupol] -14337.523948
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.130477 eV
added-field ion interaction -55.861030 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66970E+01 rms(broyden)= 0.66966E+01
rms(prec ) = 0.93589E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7966
2.0425 0.7120 0.3034 0.1287
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1297.66082102
Ewald energy TEWEN = 353883.64975753
-Hartree energ DENC = -403712.20095651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.99675951
PAW double counting = 60951.89153510 -59330.60579395
entropy T*S EENTRO = -0.01033993
eigenvalues EBANDS = -2625.21938925
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.88697317 eV
energy without entropy = -446.87663324 energy(sigma->0) = -446.88352652
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10449
total energy-change (2. order) : 0.4747448E+02 (-0.4528984E+01)
number of electron 674.0000010 magnetization 58.0690211
augmentation part 201.1691756 magnetization 40.1609550
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 1.152549 electrons x Angstroem
Tr[quadrupol] -14349.947683
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.038862 eV
added-field ion interaction 27.047633 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45328E+01 rms(broyden)= 0.45325E+01
rms(prec ) = 0.54234E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7504
2.2598 0.7748 0.3436 0.2668 0.1069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.66109742
Ewald energy TEWEN = 353883.64975753
-Hartree energ DENC = -403932.17575618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.40927765
PAW double counting = 61851.42409663 -60237.78445763
entropy T*S EENTRO = 0.00043987
eigenvalues EBANDS = -2433.54758113
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.41249252 eV
energy without entropy = -399.41293239 energy(sigma->0) = -399.41263914
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9611
total energy-change (2. order) : 0.2148261E+02 (-0.8057949E+00)
number of electron 674.0000010 magnetization 57.0870946
augmentation part 201.0068567 magnetization 41.6695854
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.200575 electrons x Angstroem
Tr[quadrupol] -14349.901698
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001177 eV
added-field ion interaction 4.108586 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27394E+01 rms(broyden)= 0.27393E+01
rms(prec ) = 0.30859E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7101
1.9763 0.8018 0.8018 0.2854 0.2854 0.1101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.75973642
Ewald energy TEWEN = 353883.64975753
-Hartree energ DENC = -403990.13576367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.14480825
PAW double counting = 62469.33498773 -60859.61893987
entropy T*S EENTRO = 0.01250183
eigenvalues EBANDS = -2328.02760412
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.92988259 eV
energy without entropy = -377.94238442 energy(sigma->0) = -377.93404986
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10177
total energy-change (2. order) : 0.2301985E+01 (-0.5549481E+00)
number of electron 674.0000010 magnetization 56.0831094
augmentation part 201.0960973 magnetization 40.6430905
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.189858 electrons x Angstroem
Tr[quadrupol] -14347.480249
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001055 eV
added-field ion interaction 5.588468 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21951E+01 rms(broyden)= 0.21950E+01
rms(prec ) = 0.25987E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6699
1.9091 0.8621 0.8621 0.4124 0.2671 0.2671 0.1095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.23974089
Ewald energy TEWEN = 353883.64975753
-Hartree energ DENC = -403942.87903829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.53235878
PAW double counting = 61826.03432822 -60207.41594313
entropy T*S EENTRO = -0.00599764
eigenvalues EBANDS = -2384.73373757
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.62789790 eV
energy without entropy = -375.62190026 energy(sigma->0) = -375.62589869
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10141
total energy-change (2. order) : 0.2090812E+00 (-0.2361039E+00)
number of electron 674.0000010 magnetization 54.7401776
augmentation part 200.8857698 magnetization 38.6501881
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.026671 electrons x Angstroem
Tr[quadrupol] -14346.835109
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000021 eV
added-field ion interaction 0.546325 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13805E+01 rms(broyden)= 0.13805E+01
rms(prec ) = 0.14757E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6623
1.9815 0.8999 0.8999 0.6536 0.2779 0.2779 0.1095 0.1985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.19863178
Ewald energy TEWEN = 353883.64975753
-Hartree energ DENC = -403938.32526348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.43822519
PAW double counting = 61776.61368027 -60156.44023434
entropy T*S EENTRO = -0.00097850
eigenvalues EBANDS = -2383.50326848
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.41881671 eV
energy without entropy = -375.41783821 energy(sigma->0) = -375.41849054
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10227
total energy-change (2. order) :-0.2480988E+01 (-0.1099428E+00)
number of electron 674.0000010 magnetization 53.1590059
augmentation part 200.8401417 magnetization 36.8220802
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.188134 electrons x Angstroem
Tr[quadrupol] -14346.714127
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001035 eV
added-field ion interaction -3.292425 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11616E+01 rms(broyden)= 0.11615E+01
rms(prec ) = 0.12751E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6397
2.0098 0.9612 0.9612 0.6352 0.1096 0.3016 0.3016 0.2385 0.2385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.35886634
Ewald energy TEWEN = 353883.64975753
-Hartree energ DENC = -403950.48782192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.06265306
PAW double counting = 61930.75574874 -60311.57017612
entropy T*S EENTRO = -0.01242817
eigenvalues EBANDS = -2366.60703782
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.89980506 eV
energy without entropy = -377.88737689 energy(sigma->0) = -377.89566234
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10537
total energy-change (2. order) :-0.4844023E+01 (-0.1119550E+00)
number of electron 674.0000010 magnetization 50.7656913
augmentation part 200.7507295 magnetization 34.2818643
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.227145 electrons x Angstroem
Tr[quadrupol] -14346.974859
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001509 eV
added-field ion interaction -3.297411 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11589E+01 rms(broyden)= 0.11589E+01
rms(prec ) = 0.13581E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6703
2.0169 1.0849 1.0849 0.5482 0.5482 0.5577 0.2756 0.2756 0.1096 0.2017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.35340643
Ewald energy TEWEN = 353883.64975753
-Hartree energ DENC = -403967.71145172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.26506307
PAW double counting = 61963.77786826 -60344.11603768
entropy T*S EENTRO = 0.00179420
eigenvalues EBANDS = -2351.91486108
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.74382769 eV
energy without entropy = -382.74562188 energy(sigma->0) = -382.74442575
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11511
total energy-change (2. order) :-0.5625218E+01 (-0.2453430E+00)
number of electron 674.0000010 magnetization 47.5626356
augmentation part 200.4135360 magnetization 32.0812095
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.066317 electrons x Angstroem
Tr[quadrupol] -14347.624701
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000129 eV
added-field ion interaction -0.962710 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98560E+00 rms(broyden)= 0.98557E+00
rms(prec ) = 0.10447E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7348
2.0524 1.4008 1.4008 0.9867 0.5691 0.5691 0.2789 0.2789 0.1096 0.2344
0.2015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.68948877
Ewald energy TEWEN = 353883.64975753
-Hartree energ DENC = -403997.67046090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.99870040
PAW double counting = 61894.42920234 -60272.85925659
entropy T*S EENTRO = 0.00504128
eigenvalues EBANDS = -2328.56215200
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.36904585 eV
energy without entropy = -388.37408713 energy(sigma->0) = -388.37072627
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11284
total energy-change (2. order) :-0.5610324E+01 (-0.1655529E+00)
number of electron 674.0000010 magnetization 46.1737191
augmentation part 200.1850543 magnetization 31.4291778
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.092132 electrons x Angstroem
Tr[quadrupol] -14348.253141
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000248 eV
added-field ion interaction 1.887243 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85333E+00 rms(broyden)= 0.85330E+00
rms(prec ) = 0.90924E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7144
2.0827 1.4387 1.4387 1.0164 0.5077 0.5077 0.4819 0.1096 0.2772 0.2772
0.2009 0.2347
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.53932159
Ewald energy TEWEN = 353883.64975753
-Hartree energ DENC = -404023.73223769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.41281916
PAW double counting = 61835.00783954 -60211.93127867
entropy T*S EENTRO = -0.00245841
eigenvalues EBANDS = -2308.87376654
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.97937017 eV
energy without entropy = -393.97691176 energy(sigma->0) = -393.97855070
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10138
total energy-change (2. order) :-0.9457946E+00 (-0.2911583E-01)
number of electron 674.0000010 magnetization 43.2578826
augmentation part 200.1501805 magnetization 28.7559623
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.076938 electrons x Angstroem
Tr[quadrupol] -14348.226256
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000173 eV
added-field ion interaction 1.805560 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73684E+00 rms(broyden)= 0.73684E+00
rms(prec ) = 0.76877E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7319
1.9757 1.9757 1.0487 1.0487 0.7317 0.7317 0.6181 0.1096 0.2775 0.2775
0.2922 0.2280 0.1993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.45771347
Ewald energy TEWEN = 353883.64975753
-Hartree energ DENC = -404025.16034850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.95748134
PAW double counting = 61812.99627987 -60189.58163987
entropy T*S EENTRO = -0.00340627
eigenvalues EBANDS = -2308.19163569
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.92516481 eV
energy without entropy = -394.92175854 energy(sigma->0) = -394.92402938
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11386
total energy-change (2. order) :-0.2899107E+01 (-0.7433279E-01)
number of electron 674.0000010 magnetization 40.9242365
augmentation part 200.1599264 magnetization 27.3301484
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.035675 electrons x Angstroem
Tr[quadrupol] -14347.993838
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000037 eV
added-field ion interaction 0.624323 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67316E+00 rms(broyden)= 0.67315E+00
rms(prec ) = 0.70561E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7421
2.2415 2.2415 0.8803 0.8803 0.9142 0.9142 0.5790 0.3926 0.1096 0.2788
0.2788 0.2561 0.2013 0.2210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.27661276
Ewald energy TEWEN = 353883.64975753
-Hartree energ DENC = -404020.28020615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.20774783
PAW double counting = 61734.38462493 -60110.03324399
entropy T*S EENTRO = -0.00555321
eigenvalues EBANDS = -2313.97464432
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.82427131 eV
energy without entropy = -397.81871810 energy(sigma->0) = -397.82242024
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11367
total energy-change (2. order) :-0.2197973E+01 (-0.5148740E-01)
number of electron 674.0000010 magnetization 40.2900370
augmentation part 200.1546576 magnetization 27.5782303
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.012228 electrons x Angstroem
Tr[quadrupol] -14347.936726
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction 0.469372 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61260E+00 rms(broyden)= 0.61259E+00
rms(prec ) = 0.64532E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7073
2.2461 2.2461 0.9003 0.9003 0.9266 0.9266 0.5341 0.4033 0.2798 0.2798
0.1096 0.2576 0.2181 0.2089 0.1722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.12169436
Ewald energy TEWEN = 353883.64975753
-Hartree energ DENC = -404017.49702443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.73741951
PAW double counting = 61675.80301145 -60050.75518349
entropy T*S EENTRO = -0.01662436
eigenvalues EBANDS = -2318.01592849
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.02224461 eV
energy without entropy = -400.00562024 energy(sigma->0) = -400.01670315
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10378
total energy-change (2. order) :-0.4959953E+00 (-0.6222904E-02)
number of electron 674.0000010 magnetization 38.2057261
augmentation part 200.1498886 magnetization 25.7820996
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.006960 electrons x Angstroem
Tr[quadrupol] -14347.981217
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.350211 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58923E+00 rms(broyden)= 0.58923E+00
rms(prec ) = 0.61588E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7477
2.2891 2.2891 1.0680 1.0680 0.9711 0.9711 0.5442 0.5442 0.5768 0.1096
0.2780 0.2780 0.3150 0.2450 0.2006 0.2159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.00253670
Ewald energy TEWEN = 353883.64975753
-Hartree energ DENC = -404017.26516560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.33904744
PAW double counting = 61671.98249635 -60046.91581019
entropy T*S EENTRO = -0.02002802
eigenvalues EBANDS = -2318.24170748
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.51823995 eV
energy without entropy = -400.49821194 energy(sigma->0) = -400.51156395
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11851
total energy-change (2. order) :-0.1698131E+01 (-0.3213493E-01)
number of electron 674.0000010 magnetization 33.0169459
augmentation part 200.1297263 magnetization 21.5184485
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.016169 electrons x Angstroem
Tr[quadrupol] -14348.275769
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000008 eV
added-field ion interaction 0.910130 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55929E+00 rms(broyden)= 0.55929E+00
rms(prec ) = 0.57596E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8248
3.3889 1.9854 1.4466 1.4466 0.9756 0.9756 0.6638 0.6038 0.6038 0.1096
0.3552 0.2784 0.2784 0.2639 0.2347 0.1999 0.2121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.56244985
Ewald energy TEWEN = 353883.64975753
-Hartree energ DENC = -404019.13572924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.94378023
PAW double counting = 61681.78823342 -60056.99306064
entropy T*S EENTRO = -0.02159005
eigenvalues EBANDS = -2316.96084515
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.21637073 eV
energy without entropy = -402.19478069 energy(sigma->0) = -402.20917405
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14141
total energy-change (2. order) :-0.3698386E+01 (-0.1481635E+00)
number of electron 674.0000010 magnetization 27.9189219
augmentation part 200.0778908 magnetization 18.3838449
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.041712 electrons x Angstroem
Tr[quadrupol] -14348.648692
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000051 eV
added-field ion interaction 2.098956 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50038E+00 rms(broyden)= 0.50037E+00
rms(prec ) = 0.51560E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9037
4.9263 2.0648 1.5158 1.5158 0.9246 0.9246 0.7529 0.6425 0.6425 0.4743
0.1096 0.2779 0.2779 0.3203 0.2570 0.2309 0.2008 0.2071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.75123208
Ewald energy TEWEN = 353883.64975753
-Hartree energ DENC = -404017.46433997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.90941053
PAW double counting = 61675.82276574 -60051.54279621
entropy T*S EENTRO = -0.01226671
eigenvalues EBANDS = -2319.97915319
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.91475688 eV
energy without entropy = -405.90249017 energy(sigma->0) = -405.91066798
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14238
total energy-change (2. order) :-0.3684895E+01 (-0.1266592E+00)
number of electron 674.0000010 magnetization 23.7732338
augmentation part 200.0132523 magnetization 16.3214427
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.033132 electrons x Angstroem
Tr[quadrupol] -14348.561808
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000032 eV
added-field ion interaction 1.370645 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60714E+00 rms(broyden)= 0.60713E+00
rms(prec ) = 0.64856E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9643
6.4652 2.0915 1.5764 1.5764 0.9428 0.9428 0.7477 0.6648 0.6648 0.4723
0.1096 0.3673 0.2782 0.2782 0.2801 0.2486 0.2170 0.2008 0.1965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.02294019
Ewald energy TEWEN = 353883.64975753
-Hartree energ DENC = -404002.54423343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.84891682
PAW double counting = 61605.43976880 -59981.17452908
entropy T*S EENTRO = -0.02443984
eigenvalues EBANDS = -2334.76846627
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.59965197 eV
energy without entropy = -409.57521213 energy(sigma->0) = -409.59150535
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13396
total energy-change (2. order) :-0.2015050E+01 (-0.6780069E-01)
number of electron 674.0000010 magnetization 21.4242789
augmentation part 200.0108019 magnetization 15.7745036
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.011214 electrons x Angstroem
Tr[quadrupol] -14348.333802
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction 0.430466 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59906E+00 rms(broyden)= 0.59905E+00
rms(prec ) = 0.64599E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9601
7.0451 2.0871 1.6119 1.6119 0.9714 0.9714 0.6902 0.6902 0.6767 0.4065
0.4065 0.1096 0.2792 0.2792 0.3122 0.2601 0.2254 0.1995 0.2050 0.1637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.08278901
Ewald energy TEWEN = 353883.64975753
-Hartree energ DENC = -403984.68517676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.04370546
PAW double counting = 61544.99299729 -59920.85869848
entropy T*S EENTRO = -0.02958438
eigenvalues EBANDS = -2351.76112521
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.61470223 eV
energy without entropy = -411.58511785 energy(sigma->0) = -411.60484077
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11470
total energy-change (2. order) :-0.8415125E+00 (-0.1622573E-01)
number of electron 674.0000010 magnetization 21.4515956
augmentation part 200.0084172 magnetization 17.0086123
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.005987 electrons x Angstroem
Tr[quadrupol] -14348.235841
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.211960 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59761E+00 rms(broyden)= 0.59760E+00
rms(prec ) = 0.63654E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9280
6.9279 2.0989 1.5795 1.5795 0.9473 0.9473 0.7040 0.6692 0.6692 0.3460
0.4808 0.4808 0.1096 0.2784 0.2784 0.3149 0.2594 0.2317 0.2004 0.2082
0.1762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.86428618
Ewald energy TEWEN = 353883.64975753
-Hartree energ DENC = -403974.09988789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.17915389
PAW double counting = 61524.43286928 -59900.54282783
entropy T*S EENTRO = -0.02339966
eigenvalues EBANDS = -2361.86679957
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.45621475 eV
energy without entropy = -412.43281510 energy(sigma->0) = -412.44841487
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10540
total energy-change (2. order) :-0.1355445E+00 (-0.7954911E-03)
number of electron 674.0000010 magnetization 21.4341745
augmentation part 200.0118666 magnetization 16.9747363
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.006013 electrons x Angstroem
Tr[quadrupol] -14348.228449
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.212876 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59577E+00 rms(broyden)= 0.59577E+00
rms(prec ) = 0.63478E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8891
6.9370 2.1096 1.5797 1.5797 0.9491 0.9491 0.7192 0.6639 0.6639 0.3657
0.4766 0.4766 0.1096 0.2784 0.2784 0.3147 0.2595 0.2313 0.2004 0.2081
0.1747 0.0346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.86520235
Ewald energy TEWEN = 353883.64975753
-Hartree energ DENC = -403974.23331798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.04200338
PAW double counting = 61524.60106383 -59900.71427125
entropy T*S EENTRO = -0.02368555
eigenvalues EBANDS = -2361.72914492
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.59175930 eV
energy without entropy = -412.56807375 energy(sigma->0) = -412.58386412
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10965
total energy-change (2. order) :-0.7800802E-02 (-0.2490262E-03)
number of electron 674.0000010 magnetization 21.6151075
augmentation part 200.0083727 magnetization 17.1898298
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.007906 electrons x Angstroem
Tr[quadrupol] -14348.225805
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction 0.279904 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60040E+00 rms(broyden)= 0.60039E+00
rms(prec ) = 0.63804E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8890
6.9247 2.0335 1.5773 1.5773 0.9341 0.9341 0.5397 0.5397 0.7478 0.6550
0.6550 0.5089 0.5089 0.1096 0.2783 0.2783 0.3151 0.2592 0.2306 0.2306
0.2167 0.2004 0.1924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.93222914
Ewald energy TEWEN = 353883.64975753
-Hartree energ DENC = -403974.20762889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.03627536
PAW double counting = 61517.01281478 -59893.09092365
entropy T*S EENTRO = -0.02338204
eigenvalues EBANDS = -2361.85933565
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.59956010 eV
energy without entropy = -412.57617806 energy(sigma->0) = -412.59176609
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11575
total energy-change (2. order) : 0.7188972E-01 (-0.8911467E-03)
number of electron 674.0000010 magnetization 21.4407811
augmentation part 200.0300571 magnetization 16.7918127
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.000016 electrons x Angstroem
Tr[quadrupol] -14348.200620
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.000561 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57685E+00 rms(broyden)= 0.57685E+00
rms(prec ) = 0.61634E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8844
7.0033 1.9680 1.5840 1.5840 0.7847 0.7847 0.9292 0.9292 0.7752 0.6460
0.6460 0.5135 0.5135 0.1096 0.3174 0.2785 0.2785 0.2484 0.2484 0.2600
0.2317 0.2004 0.2092 0.1834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65288856
Ewald energy TEWEN = 353883.64975753
-Hartree energ DENC = -403973.54009052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.11069420
PAW double counting = 61554.22235370 -59930.40420505
entropy T*S EENTRO = -0.02516915
eigenvalues EBANDS = -2362.14453297
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.52767039 eV
energy without entropy = -412.50250123 energy(sigma->0) = -412.51928067
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14760
total energy-change (2. order) : 0.3023575E+00 (-0.4493456E-02)
number of electron 674.0000010 magnetization 19.9673475
augmentation part 200.0865301 magnetization 15.1680320
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.014497 electrons x Angstroem
Tr[quadrupol] -14348.079485
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000006 eV
added-field ion interaction -0.513222 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54595E+00 rms(broyden)= 0.54595E+00
rms(prec ) = 0.58438E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9159
7.5096 1.9415 1.6137 1.6137 1.0945 1.0945 0.9508 0.9508 0.7965 0.6357
0.6357 0.4631 0.4631 0.4459 0.4459 0.1096 0.2783 0.2783 0.3153 0.2599
0.2355 0.2098 0.2005 0.1776 0.1776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.13909913
Ewald energy TEWEN = 353883.64975753
-Hartree energ DENC = -403967.67705200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.38996445
PAW double counting = 61630.83309232 -60007.29259731
entropy T*S EENTRO = -0.02714303
eigenvalues EBANDS = -2367.19106733
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.22531292 eV
energy without entropy = -412.19816989 energy(sigma->0) = -412.21626525
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16263
total energy-change (2. order) : 0.1321845E+01 (-0.1251045E-01)
number of electron 674.0000010 magnetization 16.5880599
augmentation part 200.1836396 magnetization 12.1842240
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.022371 electrons x Angstroem
Tr[quadrupol] -14347.753517
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000015 eV
added-field ion interaction -0.791966 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58069E+00 rms(broyden)= 0.58069E+00
rms(prec ) = 0.61086E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9360
8.0360 1.9573 1.6636 1.6636 1.2511 1.2511 0.9657 0.9657 0.7895 0.6472
0.6472 0.5280 0.5280 0.4815 0.4815 0.1096 0.2782 0.2782 0.3165 0.2600
0.2310 0.2310 0.2153 0.2004 0.1901 0.1689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.86034692
Ewald energy TEWEN = 353883.64975753
-Hartree energ DENC = -403949.43583111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.62577494
PAW double counting = 61724.91523130 -60101.71813888
entropy T*S EENTRO = -0.02350331
eigenvalues EBANDS = -2384.72773828
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.90346757 eV
energy without entropy = -410.87996427 energy(sigma->0) = -410.89563314
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16859
total energy-change (2. order) : 0.1848107E+01 (-0.2415153E-01)
number of electron 674.0000010 magnetization 11.1497360
augmentation part 200.3157942 magnetization 7.8308132
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.031447 electrons x Angstroem
Tr[quadrupol] -14346.968634
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000029 eV
added-field ion interaction -0.644157 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71797E+00 rms(broyden)= 0.71797E+00
rms(prec ) = 0.74939E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0074
9.5626 2.0325 1.8714 1.8714 1.2125 1.2125 0.9475 0.9475 0.7565 0.7565
0.7813 0.6745 0.6745 0.5436 0.5436 0.1096 0.2781 0.2781 0.3156 0.2852
0.2852 0.2587 0.2357 0.2005 0.2106 0.1847 0.1687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.00814088
Ewald energy TEWEN = 353883.64975753
-Hartree energ DENC = -403915.61619861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.35936691
PAW double counting = 61836.74866608 -60213.89435804
entropy T*S EENTRO = -0.01011787
eigenvalues EBANDS = -2418.25125089
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.05536069 eV
energy without entropy = -409.04524282 energy(sigma->0) = -409.05198807
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16838
total energy-change (2. order) :-0.4721830E+00 (-0.2675894E-01)
number of electron 674.0000010 magnetization 6.6495395
augmentation part 200.4228784 magnetization 4.6384150
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.058290 electrons x Angstroem
Tr[quadrupol] -14346.305983
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000099 eV
added-field ion interaction -0.498349 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91085E+00 rms(broyden)= 0.91085E+00
rms(prec ) = 0.95156E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0905
11.8662 2.1594 2.1594 2.1020 0.9823 0.9823 1.0417 1.0417 0.8711 0.8711
0.8637 0.6551 0.6551 0.5207 0.5207 0.3814 0.3814 0.1096 0.2782 0.2782
0.3137 0.2599 0.2358 0.2358 0.2116 0.2004 0.1859 0.1687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.15387860
Ewald energy TEWEN = 353883.64975753
-Hartree energ DENC = -403876.04700876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.84555186
PAW double counting = 61923.06721343 -60300.30428979
entropy T*S EENTRO = 0.00917450
eigenvalues EBANDS = -2457.85245441
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.52754373 eV
energy without entropy = -409.53671823 energy(sigma->0) = -409.53060190
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16078
total energy-change (2. order) :-0.7751998E+00 (-0.1060544E-01)
number of electron 674.0000010 magnetization 4.6888160
augmentation part 200.4766686 magnetization 3.5053610
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 -0.062421 electrons x Angstroem
Tr[quadrupol] -14345.577709
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000114 eV
added-field ion interaction -0.161185 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10180E+01 rms(broyden)= 0.10180E+01
rms(prec ) = 0.10618E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1507
13.8926 2.2546 2.2546 2.1244 1.0070 1.0070 1.0837 1.0837 0.8843 0.8843
0.9280 0.6190 0.6190 0.5714 0.5714 0.5129 0.3762 0.1096 0.2782 0.2782
0.3120 0.2616 0.2483 0.2443 0.2119 0.2004 0.1983 0.1847 0.1683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.49102811
Ewald energy TEWEN = 353883.64975753
-Hartree energ DENC = -403848.72659378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.03571041
PAW double counting = 61928.96103114 -60306.10003220
entropy T*S EENTRO = 0.00598427
eigenvalues EBANDS = -2485.57026234
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.30274355 eV
energy without entropy = -410.30872782 energy(sigma->0) = -410.30473831
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16138
total energy-change (2. order) :-0.4257474E+00 (-0.1061928E-01)
number of electron 674.0000010 magnetization 3.9934720
augmentation part 200.4252465 magnetization 3.3096829
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.030157 electrons x Angstroem
Tr[quadrupol] -14345.307838
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000027 eV
added-field ion interaction -0.617741 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86299E+00 rms(broyden)= 0.86298E+00
rms(prec ) = 0.89936E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2180
16.1468 2.3292 2.3292 2.1085 1.0717 1.0717 1.0403 1.0403 0.9972 0.9972
0.9413 0.6423 0.6423 0.5997 0.5997 0.5628 0.4316 0.1096 0.2782 0.2782
0.3162 0.3162 0.2652 0.2518 0.2371 0.2109 0.2005 0.1851 0.1702 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.03455927
Ewald energy TEWEN = 353883.64975753
-Hartree energ DENC = -403842.18398232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.55554679
PAW double counting = 61832.58848837 -60209.66995341
entropy T*S EENTRO = 0.00294900
eigenvalues EBANDS = -2491.65648954
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.72849099 eV
energy without entropy = -410.73144000 energy(sigma->0) = -410.72947400
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17055
total energy-change (2. order) :-0.7876344E+00 (-0.2054178E-01)
number of electron 674.0000010 magnetization 2.6618573
augmentation part 200.3128326 magnetization 2.1640352
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.020569 electrons x Angstroem
Tr[quadrupol] -14345.250275
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000012 eV
added-field ion interaction 0.482711 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54338E+00 rms(broyden)= 0.54338E+00
rms(prec ) = 0.56874E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3166
19.4741 2.2770 2.2770 2.1369 1.1363 1.1363 1.1055 1.1055 1.1119 1.1119
0.6695 0.6695 0.7427 0.7427 0.6223 0.6223 0.5510 0.1096 0.2782 0.2782
0.3372 0.3372 0.3096 0.2614 0.2394 0.2394 0.2112 0.2004 0.1855 0.1689
0.1655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.13502593
Ewald energy TEWEN = 353883.64975753
-Hartree energ DENC = -403842.57777730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.65969598
PAW double counting = 61687.60302761 -60064.95436879
entropy T*S EENTRO = 0.00231919
eigenvalues EBANDS = -2491.98443889
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.51612542 eV
energy without entropy = -411.51844462 energy(sigma->0) = -411.51689849
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16749
total energy-change (2. order) :-0.1585943E+01 (-0.1541552E-01)
number of electron 674.0000010 magnetization 2.2422182
augmentation part 200.2452865 magnetization 2.0368164
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.074997 electrons x Angstroem
Tr[quadrupol] -14345.009582
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000165 eV
added-field ion interaction 1.759995 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27995E+00 rms(broyden)= 0.27994E+00
rms(prec ) = 0.29475E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3487
21.0682 2.2041 2.1889 2.1889 1.1511 1.1511 1.2217 1.2217 1.1902 1.1902
0.6885 0.6885 0.7375 0.7375 0.6055 0.6055 0.5871 0.4375 0.1096 0.2782
0.2782 0.3458 0.3206 0.2938 0.2596 0.2395 0.2395 0.2111 0.2004 0.1855
0.1686 0.1651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.41215716
Ewald energy TEWEN = 353883.64975753
-Hartree energ DENC = -403833.41935236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.89260976
PAW double counting = 61559.10786476 -59936.89272179
entropy T*S EENTRO = 0.00205773
eigenvalues EBANDS = -2501.80507465
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.10206855 eV
energy without entropy = -413.10412628 energy(sigma->0) = -413.10275446
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15457
total energy-change (2. order) :-0.1721695E+01 (-0.6518143E-02)
number of electron 674.0000010 magnetization 2.5912720
augmentation part 200.2068552 magnetization 2.4648743
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.109863 electrons x Angstroem
Tr[quadrupol] -14344.869101
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000353 eV
added-field ion interaction 1.922643 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16198E+00 rms(broyden)= 0.16197E+00
rms(prec ) = 0.17173E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3506
21.6949 2.2139 2.1477 2.1477 1.3807 1.3807 1.1389 1.1389 1.2442 1.2442
0.7157 0.7157 0.7318 0.7318 0.6791 0.5735 0.5735 0.5577 0.1096 0.2782
0.2782 0.3379 0.3379 0.3108 0.2548 0.2548 0.2004 0.2112 0.2340 0.2340
0.1855 0.1685 0.1651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.57461660
Ewald energy TEWEN = 353883.64975753
-Hartree energ DENC = -403827.91321983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.08217337
PAW double counting = 61488.24855209 -59866.24912653
entropy T*S EENTRO = 0.00100057
eigenvalues EBANDS = -2507.16815067
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.82376356 eV
energy without entropy = -414.82476413 energy(sigma->0) = -414.82409708
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13489
total energy-change (2. order) :-0.9345707E+00 (-0.2003055E-02)
number of electron 674.0000010 magnetization 2.9314407
augmentation part 200.1875440 magnetization 2.7183450
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.140715 electrons x Angstroem
Tr[quadrupol] -14344.983892
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000579 eV
added-field ion interaction 6.661014 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13372E+00 rms(broyden)= 0.13372E+00
rms(prec ) = 0.14489E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3463
22.1421 2.1608 2.0744 2.0744 1.5914 1.5914 1.1300 1.1300 1.2789 1.2789
0.7942 0.7942 0.6929 0.6929 0.7236 0.5770 0.5770 0.5942 0.3945 0.1096
0.3479 0.2782 0.2782 0.3167 0.2954 0.2624 0.2387 0.2387 0.2111 0.2004
0.1854 0.1854 0.1685 0.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.31276222
Ewald energy TEWEN = 353883.64975753
-Hartree energ DENC = -403825.34699805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.13366985
PAW double counting = 61474.00874734 -59852.12852835
entropy T*S EENTRO = 0.00042014
eigenvalues EBANDS = -2514.33879824
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.75833425 eV
energy without entropy = -415.75875439 energy(sigma->0) = -415.75847430
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12906
total energy-change (2. order) :-0.3519055E+00 (-0.1571892E-02)
number of electron 674.0000010 magnetization 2.7739419
augmentation part 200.1699601 magnetization 2.4745549
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.163054 electrons x Angstroem
Tr[quadrupol] -14344.987282
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000778 eV
added-field ion interaction 10.150916 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12246E+00 rms(broyden)= 0.12246E+00
rms(prec ) = 0.13238E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3474
22.6589 2.0684 2.0684 1.9156 1.9156 1.8739 1.1329 1.1329 1.2118 1.2118
0.8810 0.8810 0.6671 0.6671 0.6935 0.6935 0.6015 0.6015 0.5183 0.1096
0.2782 0.2782 0.3372 0.3372 0.3180 0.2727 0.2574 0.2394 0.2394 0.2111
0.2004 0.1855 0.1647 0.1686 0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.80246549
Ewald energy TEWEN = 353883.64975753
-Hartree energ DENC = -403821.32514362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.76557712
PAW double counting = 61472.02827479 -59850.30970043
entropy T*S EENTRO = 0.00047379
eigenvalues EBANDS = -2521.67257770
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.11023972 eV
energy without entropy = -416.11071351 energy(sigma->0) = -416.11039765
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12247
total energy-change (2. order) :-0.1382959E+00 (-0.1125550E-02)
number of electron 674.0000010 magnetization 2.0011778
augmentation part 200.1719527 magnetization 1.7014020
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.169283 electrons x Angstroem
Tr[quadrupol] -14344.660783
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000838 eV
added-field ion interaction 11.043790 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10803E+00 rms(broyden)= 0.10802E+00
rms(prec ) = 0.11278E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3517
23.2418 2.3713 2.3713 1.9349 1.9349 1.1380 1.1380 1.3666 1.2269 1.2269
0.9827 0.9827 0.7574 0.7574 0.6760 0.6760 0.5909 0.5909 0.5552 0.4155
0.1096 0.2782 0.2782 0.3453 0.3190 0.3098 0.2569 0.2569 0.2380 0.2380
0.2111 0.2004 0.1855 0.1687 0.1661 0.1643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.69527864
Ewald energy TEWEN = 353883.64975753
-Hartree energ DENC = -403810.82848595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.58140814
PAW double counting = 61490.07676498 -59868.55329384
entropy T*S EENTRO = -0.00006462
eigenvalues EBANDS = -2532.82053384
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.24853566 eV
energy without entropy = -416.24847104 energy(sigma->0) = -416.24851412
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11722
total energy-change (2. order) :-0.1518063E+00 (-0.1036880E-02)
number of electron 674.0000010 magnetization 1.2990591
augmentation part 200.1957431 magnetization 1.1164148
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.171310 electrons x Angstroem
Tr[quadrupol] -14344.184995
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000859 eV
added-field ion interaction 10.664879 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65618E-01 rms(broyden)= 0.65617E-01
rms(prec ) = 0.67859E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3584
23.6803 2.6311 2.6311 1.8674 1.8674 1.1396 1.1396 1.2789 1.2789 1.1929
1.1929 1.0131 0.7764 0.7764 0.6863 0.6863 0.6813 0.5660 0.5660 0.5497
0.1096 0.2782 0.2782 0.3458 0.3458 0.3220 0.2997 0.2614 0.2461 0.2387
0.2387 0.2111 0.2004 0.1855 0.1687 0.1662 0.1642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.31634745
Ewald energy TEWEN = 353883.64975753
-Hartree energ DENC = -403795.48572579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.35920403
PAW double counting = 61509.07007244 -59887.65464075
entropy T*S EENTRO = -0.00126522
eigenvalues EBANDS = -2547.60472499
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.40034198 eV
energy without entropy = -416.39907676 energy(sigma->0) = -416.39992024
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11903
total energy-change (2. order) :-0.1571807E+00 (-0.1150644E-02)
number of electron 674.0000010 magnetization 0.8951496
augmentation part 200.2198210 magnetization 0.8190516
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.173369 electrons x Angstroem
Tr[quadrupol] -14343.774608
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000879 eV
added-field ion interaction 10.275822 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55530E-01 rms(broyden)= 0.55528E-01
rms(prec ) = 0.60027E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3543
23.7569 2.8480 2.8480 1.7615 1.7615 1.3096 1.3096 1.3407 1.3407 1.1392
1.1392 0.8230 0.8230 0.8276 0.8276 0.6803 0.6803 0.5898 0.5898 0.5615
0.4603 0.1096 0.3457 0.3457 0.2782 0.2782 0.3128 0.2981 0.2609 0.2004
0.2111 0.2445 0.2381 0.2381 0.1855 0.1687 0.1661 0.1642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.92726956
Ewald energy TEWEN = 353883.64975753
-Hartree energ DENC = -403782.01266147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.16356585
PAW double counting = 61522.11354184 -59900.65537593
entropy T*S EENTRO = -0.00115027
eigenvalues EBANDS = -2560.69310306
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.55752264 eV
energy without entropy = -416.55637237 energy(sigma->0) = -416.55713922
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11614
total energy-change (2. order) :-0.6696134E-01 (-0.8015434E-03)
number of electron 674.0000010 magnetization 0.3666241
augmentation part 200.2165436 magnetization 0.3456702
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.172636 electrons x Angstroem
Tr[quadrupol] -14343.400375
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000872 eV
added-field ion interaction 9.717295 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55903E-01 rms(broyden)= 0.55902E-01
rms(prec ) = 0.59645E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3578
23.9332 3.5265 2.5759 1.7463 1.7463 1.4815 1.4815 1.3268 1.3268 1.1386
1.1386 0.9184 0.9184 0.8076 0.8076 0.6808 0.6808 0.6018 0.6018 0.5623
0.5623 0.1096 0.3621 0.3621 0.2782 0.2782 0.3160 0.3160 0.2920 0.2608
0.2004 0.2111 0.2427 0.2388 0.2388 0.1855 0.1687 0.1661 0.1642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.36874975
Ewald energy TEWEN = 353883.64975753
-Hartree energ DENC = -403771.99613224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.10262304
PAW double counting = 61519.09481059 -59897.51161342
entropy T*S EENTRO = -0.00104284
eigenvalues EBANDS = -2570.28226970
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.62448398 eV
energy without entropy = -416.62344114 energy(sigma->0) = -416.62413636
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12340
total energy-change (2. order) :-0.6721146E-01 (-0.1389800E-02)
number of electron 674.0000010 magnetization -0.2129417
augmentation part 200.2040547 magnetization -0.1561207
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.170308 electrons x Angstroem
Tr[quadrupol] -14342.921086
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000849 eV
added-field ion interaction 8.569981 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45177E-01 rms(broyden)= 0.45176E-01
rms(prec ) = 0.47041E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3844
24.4125 4.4758 2.0625 2.0625 1.8411 1.6426 1.6426 1.1387 1.1387 1.2915
1.2915 1.0649 1.0649 0.7894 0.7894 0.6862 0.6862 0.7462 0.6014 0.5782
0.5782 0.4660 0.1096 0.3473 0.3473 0.2782 0.2782 0.3151 0.3026 0.2720
0.2004 0.2608 0.2111 0.2411 0.2391 0.2391 0.1855 0.1687 0.1661 0.1642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.22145955
Ewald energy TEWEN = 353883.64975753
-Hartree energ DENC = -403759.69531777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.04296116
PAW double counting = 61504.81653653 -59883.07221353
entropy T*S EENTRO = -0.00099715
eigenvalues EBANDS = -2581.60451507
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.69169543 eV
energy without entropy = -416.69069829 energy(sigma->0) = -416.69136305
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12520
total energy-change (2. order) :-0.2865261E-01 (-0.1520177E-02)
number of electron 674.0000010 magnetization -0.1885186
augmentation part 200.1921363 magnetization -0.0387784
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.169345 electrons x Angstroem
Tr[quadrupol] -14342.504307
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000839 eV
added-field ion interaction 8.016244 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53693E-01 rms(broyden)= 0.53692E-01
rms(prec ) = 0.55693E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3884
24.4211 5.0749 2.2204 2.2204 1.6620 1.6620 1.6633 1.3047 1.3047 1.1391
1.1391 1.1560 1.1560 0.7995 0.7995 0.8043 0.6854 0.6854 0.5912 0.5912
0.5636 0.4829 0.4829 0.1096 0.3450 0.3450 0.2782 0.2782 0.3167 0.2995
0.2004 0.2111 0.2669 0.2599 0.2416 0.2387 0.2387 0.1855 0.1687 0.1661
0.1642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.66773242
Ewald energy TEWEN = 353883.64975753
-Hartree energ DENC = -403747.78022578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00801790
PAW double counting = 61477.03198635 -59855.14620056
entropy T*S EENTRO = -0.00034149
eigenvalues EBANDS = -2593.10170772
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.72034804 eV
energy without entropy = -416.72000655 energy(sigma->0) = -416.72023421
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11305
total energy-change (2. order) :-0.3993203E-01 (-0.4140777E-03)
number of electron 674.0000010 magnetization 0.1117887
augmentation part 200.1872822 magnetization 0.2377477
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.159437 electrons x Angstroem
Tr[quadrupol] -14342.311934
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000744 eV
added-field ion interaction 6.595840 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57134E-01 rms(broyden)= 0.57134E-01
rms(prec ) = 0.59311E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3966
24.1695 6.0188 2.5550 1.9343 1.9343 1.1391 1.1391 1.4900 1.4900 1.3325
1.3325 1.2909 1.2909 0.8598 0.8598 0.8044 0.6820 0.6820 0.6653 0.6653
0.5722 0.5722 0.5132 0.1096 0.2782 0.2782 0.3619 0.3433 0.3433 0.3120
0.2990 0.2644 0.2605 0.2004 0.2111 0.2393 0.2393 0.2404 0.1855 0.1687
0.1661 0.1642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.24742301
Ewald energy TEWEN = 353883.64975753
-Hartree energ DENC = -403743.92306499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.96953891
PAW double counting = 61469.61779823 -59847.70205306
entropy T*S EENTRO = -0.00042719
eigenvalues EBANDS = -2595.56988582
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.76028007 eV
energy without entropy = -416.75985287 energy(sigma->0) = -416.76013767
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10929
total energy-change (2. order) :-0.1020807E+00 (-0.2071753E-03)
number of electron 674.0000010 magnetization 0.2207122
augmentation part 200.1829210 magnetization 0.2667168
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.148367 electrons x Angstroem
Tr[quadrupol] -14342.224149
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000644 eV
added-field ion interaction 5.695176 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59025E-01 rms(broyden)= 0.59025E-01
rms(prec ) = 0.61193E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4094
24.0927 7.0918 2.5266 2.1585 2.1585 1.1390 1.1390 1.4142 1.4142 1.3340
1.3340 1.2657 1.2657 0.8689 0.8689 0.8550 0.8550 0.6829 0.6829 0.7065
0.5718 0.5718 0.5403 0.4410 0.1096 0.2782 0.2782 0.3509 0.3509 0.3111
0.3111 0.2975 0.2004 0.2111 0.2639 0.2596 0.2389 0.2389 0.2410 0.1855
0.1687 0.1661 0.1642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.34685929
Ewald energy TEWEN = 353883.64975753
-Hartree energ DENC = -403742.89058218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.87277369
PAW double counting = 61471.52723276 -59849.63697155
entropy T*S EENTRO = -0.00076826
eigenvalues EBANDS = -2595.68129539
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.86236079 eV
energy without entropy = -416.86159253 energy(sigma->0) = -416.86210471
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10778
total energy-change (2. order) :-0.1190045E+00 (-0.1145021E-03)
number of electron 674.0000010 magnetization 0.0844993
augmentation part 200.1848991 magnetization 0.0924759
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.139528 electrons x Angstroem
Tr[quadrupol] -14342.138972
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000570 eV
added-field ion interaction 4.939602 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54887E-01 rms(broyden)= 0.54887E-01
rms(prec ) = 0.56396E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4337
24.2569 8.2318 2.4573 2.4573 2.1726 1.1391 1.1391 1.3450 1.3450 1.3935
1.3935 1.3002 1.3002 1.2652 0.9544 0.8346 0.8346 0.6832 0.6832 0.6527
0.6204 0.5771 0.5771 0.4927 0.1096 0.3830 0.2782 0.2782 0.3444 0.3444
0.3165 0.3021 0.2842 0.2004 0.2111 0.2603 0.2603 0.2392 0.2392 0.2405
0.1855 0.1687 0.1661 0.1642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.59135974
Ewald energy TEWEN = 353883.64975753
-Hartree energ DENC = -403741.15530135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.74556188
PAW double counting = 61476.57290588 -59854.72274127
entropy T*S EENTRO = -0.00096920
eigenvalues EBANDS = -2596.61257179
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.98136527 eV
energy without entropy = -416.98039607 energy(sigma->0) = -416.98104220
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11351
total energy-change (2. order) :-0.7954694E-01 (-0.1531926E-03)
number of electron 674.0000010 magnetization -0.0677595
augmentation part 200.1975725 magnetization -0.0514710
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.130097 electrons x Angstroem
Tr[quadrupol] -14342.061317
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000495 eV
added-field ion interaction 4.605725 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29821E-01 rms(broyden)= 0.29821E-01
rms(prec ) = 0.30494E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4760
24.5993 8.4317 2.2614 2.2614 2.2495 1.5472 1.5472 1.0431 1.0431 1.3796
1.3796 0.8785 0.8785 0.6976 0.6976 0.6326 0.6326 0.6391 0.5655 0.4490
0.4490 0.3580 0.3346 0.3346 0.1642 0.1663 0.1684 0.1861 0.1977 0.3172
0.2127 0.2187 0.3004 0.2669 0.2669 0.2403 0.2403 0.2592 0.2659 0.2776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.25755731
Ewald energy TEWEN = 353883.64975753
-Hartree energ DENC = -403738.20339007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.64182790
PAW double counting = 61489.44748353 -59867.64661903
entropy T*S EENTRO = -0.00093006
eigenvalues EBANDS = -2599.15723264
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.06091221 eV
energy without entropy = -417.05998215 energy(sigma->0) = -417.06060219
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11093
total energy-change (2. order) :-0.2143356E-01 (-0.1134924E-03)
number of electron 674.0000010 magnetization 0.0174098
augmentation part 200.2082208 magnetization 0.0514630
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.119326 electrons x Angstroem
Tr[quadrupol] -14342.038172
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000417 eV
added-field ion interaction 4.224409 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12221E-01 rms(broyden)= 0.12219E-01
rms(prec ) = 0.12742E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4940
24.3540 10.1084 2.4570 2.1854 2.1854 1.5494 1.5494 1.4294 1.4294 1.0508
1.0508 0.8824 0.8824 0.7861 0.7861 0.6194 0.6194 0.6306 0.6306 0.4666
0.4317 0.4317 0.3567 0.3567 0.1641 0.1664 0.1683 0.3165 0.3165 0.3014
0.1861 0.1980 0.2090 0.2090 0.2779 0.2626 0.2626 0.2616 0.2398 0.2398
0.2454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.87631980
Ewald energy TEWEN = 353883.64975753
-Hartree energ DENC = -403737.06179027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.60324991
PAW double counting = 61498.95650329 -59877.18440427
entropy T*S EENTRO = -0.00090343
eigenvalues EBANDS = -2599.87171164
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.08234577 eV
energy without entropy = -417.08144234 energy(sigma->0) = -417.08204463
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10482
total energy-change (2. order) :-0.1236731E-01 (-0.3694986E-04)
number of electron 674.0000010 magnetization 0.0269506
augmentation part 200.2068294 magnetization 0.0341417
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.111545 electrons x Angstroem
Tr[quadrupol] -14342.039717
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000364 eV
added-field ion interaction 3.948933 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63316E-02 rms(broyden)= 0.63310E-02
rms(prec ) = 0.72277E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4984
24.3466 10.9553 2.5445 2.1854 2.1854 1.5520 1.5520 1.0486 1.0486 1.3621
1.3621 1.1679 0.8814 0.8814 0.7001 0.7001 0.6111 0.6111 0.6561 0.5732
0.4486 0.4486 0.3816 0.3569 0.3569 0.1641 0.1665 0.1685 0.3191 0.3079
0.3016 0.1861 0.1956 0.2100 0.2100 0.2770 0.2640 0.2640 0.2610 0.2387
0.2387 0.2431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.60089600
Ewald energy TEWEN = 353883.64975753
-Hartree energ DENC = -403737.65887752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.59770496
PAW double counting = 61503.90433222 -59882.13498229
entropy T*S EENTRO = -0.00097261
eigenvalues EBANDS = -2599.00320468
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.09471308 eV
energy without entropy = -417.09374048 energy(sigma->0) = -417.09438888
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10075
total energy-change (2. order) :-0.3492543E-02 (-0.1370185E-04)
number of electron 674.0000010 magnetization 0.0014535
augmentation part 200.2068821 magnetization 0.0035530
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.107432 electrons x Angstroem
Tr[quadrupol] -14342.033187
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000338 eV
added-field ion interaction 3.482788 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46573E-02 rms(broyden)= 0.46570E-02
rms(prec ) = 0.51542E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4976
24.3935 11.3408 2.5898 2.2824 2.2824 1.5393 1.5393 1.0510 1.0510 1.3957
1.3957 1.4130 0.8750 0.8750 0.7288 0.7288 0.6412 0.6412 0.6026 0.6026
0.5349 0.4308 0.4308 0.3501 0.3501 0.3576 0.1642 0.1667 0.1684 0.1877
0.1877 0.3176 0.3032 0.2064 0.2104 0.2900 0.2795 0.2384 0.2384 0.2431
0.2546 0.2546 0.2636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.13477795
Ewald energy TEWEN = 353883.64975753
-Hartree energ DENC = -403738.11939071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.59772032
PAW double counting = 61505.15539008 -59883.38753536
entropy T*S EENTRO = -0.00094978
eigenvalues EBANDS = -2598.07860897
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.09820562 eV
energy without entropy = -417.09725584 energy(sigma->0) = -417.09788903
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10068
total energy-change (2. order) :-0.2512115E-02 (-0.1199592E-04)
number of electron 674.0000010 magnetization -0.0149869
augmentation part 200.2085575 magnetization -0.0110013
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.103148 electrons x Angstroem
Tr[quadrupol] -14342.044662
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000311 eV
added-field ion interaction 3.343895 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36114E-02 rms(broyden)= 0.36110E-02
rms(prec ) = 0.38443E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4938
24.4066 11.5849 2.7595 2.1891 2.1891 1.7051 1.5023 1.5023 1.4759 1.4759
1.0639 1.0639 0.9028 0.9028 0.7859 0.7859 0.6626 0.6626 0.6122 0.6122
0.6279 0.4456 0.4456 0.3847 0.3541 0.3541 0.1642 0.1668 0.1684 0.1871
0.1871 0.3164 0.3200 0.2060 0.2107 0.2967 0.2877 0.2378 0.2378 0.2428
0.2545 0.2545 0.2712 0.2605
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.99591077
Ewald energy TEWEN = 353883.64975753
-Hartree energ DENC = -403738.58255524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.59622286
PAW double counting = 61507.34060992 -59885.57926716
entropy T*S EENTRO = -0.00093777
eigenvalues EBANDS = -2597.47109196
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.10071774 eV
energy without entropy = -417.09977997 energy(sigma->0) = -417.10040515
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8542
total energy-change (2. order) :-0.1087395E-02 (-0.5093594E-05)
number of electron 674.0000010 magnetization -0.0043913
augmentation part 200.2092468 magnetization 0.0010466
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.098731 electrons x Angstroem
Tr[quadrupol] -14342.046631
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000285 eV
added-field ion interaction 2.906149 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51421E-02 rms(broyden)= 0.51419E-02
rms(prec ) = 0.55333E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4029
18.5464 11.3907 2.7471 2.0107 2.0107 1.8875 1.5558 1.5558 1.4109 1.1046
1.1046 0.6875 0.6875 0.7233 0.7233 0.7084 0.5480 0.5480 0.4983 0.3867
0.3867 0.4162 0.3664 0.3544 0.1495 0.1696 0.1642 0.1656 0.1858 0.3242
0.3123 0.3002 0.2103 0.2774 0.2695 0.2609 0.2373 0.2373 0.2468 0.2443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.55819112
Ewald energy TEWEN = 353883.64975753
-Hartree energ DENC = -403739.28475260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.59714181
PAW double counting = 61507.78955518 -59886.03444332
entropy T*S EENTRO = -0.00094331
eigenvalues EBANDS = -2596.32694484
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.10180513 eV
energy without entropy = -417.10086182 energy(sigma->0) = -417.10149070
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7124
total energy-change (2. order) :-0.2433259E-03 (-0.2176036E-05)
number of electron 674.0000010 magnetization -0.0042309
augmentation part 200.2078786 magnetization -0.0006808
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.097213 electrons x Angstroem
Tr[quadrupol] -14342.059624
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000276 eV
added-field ion interaction 2.861455 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25248E-02 rms(broyden)= 0.25245E-02
rms(prec ) = 0.30544E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4088
18.5555 11.7767 2.8631 2.1665 1.8955 1.8955 1.9339 1.5697 1.5697 1.1095
1.1095 0.6867 0.6867 0.8238 0.7183 0.7183 0.6116 0.5237 0.5237 0.4040
0.4040 0.3870 0.3870 0.1476 0.3694 0.1694 0.1656 0.1642 0.1855 0.3352
0.3138 0.3138 0.3002 0.2104 0.2738 0.2698 0.2586 0.2342 0.2376 0.2474
0.2438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.51350569
Ewald energy TEWEN = 353883.64975753
-Hartree energ DENC = -403739.92388774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.60143884
PAW double counting = 61505.79592767 -59884.03771301
entropy T*S EENTRO = -0.00094314
eigenvalues EBANDS = -2595.65076760
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.10204846 eV
energy without entropy = -417.10110532 energy(sigma->0) = -417.10173408
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7125
total energy-change (2. order) :-0.1015701E-02 (-0.1623278E-05)
number of electron 674.0000010 magnetization -0.0082554
augmentation part 200.2076286 magnetization -0.0055865
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.094759 electrons x Angstroem
Tr[quadrupol] -14342.056213
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000263 eV
added-field ion interaction 2.506488 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17823E-02 rms(broyden)= 0.17820E-02
rms(prec ) = 0.19916E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4057
18.5484 11.8479 3.0126 2.4290 1.9822 1.9822 1.9272 1.5710 1.5710 1.1129
1.1129 0.6808 0.6808 0.8635 0.7530 0.7530 0.6140 0.6140 0.5068 0.5068
0.3937 0.3937 0.4115 0.1481 0.1656 0.1641 0.1693 0.1854 0.3643 0.3643
0.2104 0.2306 0.2377 0.2438 0.2479 0.2583 0.2711 0.2711 0.3221 0.3080
0.3080 0.2996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.15855258
Ewald energy TEWEN = 353883.64975753
-Hartree energ DENC = -403740.47699278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.60275386
PAW double counting = 61505.25492345 -59883.49991512
entropy T*S EENTRO = -0.00094698
eigenvalues EBANDS = -2594.74183001
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.10306416 eV
energy without entropy = -417.10211718 energy(sigma->0) = -417.10274850
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6521
total energy-change (2. order) :-0.4092684E-03 (-0.6536415E-06)
number of electron 674.0000010 magnetization -0.0113394
augmentation part 200.2075365 magnetization -0.0081019
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.093562 electrons x Angstroem
Tr[quadrupol] -14342.033773
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000256 eV
added-field ion interaction 1.916522 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16556E-02 rms(broyden)= 0.16552E-02
rms(prec ) = 0.17853E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3972
18.5953 11.8692 3.1962 2.5387 2.0060 2.0060 1.9310 1.5714 1.5714 1.1195
1.1195 1.0834 0.6781 0.6781 0.7266 0.7266 0.7074 0.6103 0.5156 0.5156
0.4045 0.4045 0.4073 0.3681 0.3681 0.1481 0.3475 0.1694 0.1656 0.1641
0.1852 0.2104 0.3153 0.3096 0.3027 0.2838 0.2704 0.2704 0.2303 0.2572
0.2377 0.2438 0.2483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.56859333
Ewald energy TEWEN = 353883.64975753
-Hartree energ DENC = -403740.78501891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.60345402
PAW double counting = 61504.87685902 -59883.12294647
entropy T*S EENTRO = -0.00095118
eigenvalues EBANDS = -2593.84385408
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.10347343 eV
energy without entropy = -417.10252224 energy(sigma->0) = -417.10315637
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5684
total energy-change (2. order) :-0.2414477E-03 (-0.3513711E-06)
number of electron 674.0000010 magnetization -0.0090782
augmentation part 200.2074089 magnetization -0.0052169
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.092845 electrons x Angstroem
Tr[quadrupol] -14342.010403
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000252 eV
added-field ion interaction 1.347805 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13798E-02 rms(broyden)= 0.13794E-02
rms(prec ) = 0.14559E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3935
18.7228 11.9041 3.3540 2.6542 2.0038 2.0038 1.8999 1.5810 1.5810 1.4201
1.0935 1.0935 0.6805 0.6805 0.7742 0.7742 0.6781 0.5874 0.5874 0.5045
0.5045 0.3919 0.3919 0.3993 0.1480 0.3664 0.3664 0.1694 0.1656 0.1641
0.1854 0.2103 0.3214 0.3214 0.3135 0.2992 0.2303 0.2751 0.2704 0.2378
0.2606 0.2435 0.2477 0.2536
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.99988027
Ewald energy TEWEN = 353883.64975753
-Hartree energ DENC = -403741.05085639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.60414532
PAW double counting = 61504.50888151 -59882.75484011
entropy T*S EENTRO = -0.00095779
eigenvalues EBANDS = -2593.01035852
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.10371488 eV
energy without entropy = -417.10275708 energy(sigma->0) = -417.10339561
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5095
total energy-change (2. order) :-0.1855187E-03 (-0.2040091E-06)
number of electron 674.0000010 magnetization -0.0022644
augmentation part 200.2072203 magnetization 0.0009855
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.091178 electrons x Angstroem
Tr[quadrupol] -14342.193235
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000243 eV
added-field ion interaction 4.860150 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15308E-02 rms(broyden)= 0.15304E-02
rms(prec ) = 0.19584E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2787
12.3693 11.5201 3.2117 2.6806 1.6058 1.6058 1.7969 1.7969 1.4293 1.1328
0.7517 0.7517 0.8757 0.7591 0.7591 0.6388 0.6388 0.5326 0.5326 0.1070
0.4208 0.4208 0.3663 0.3636 0.3636 0.3346 0.3346 0.1865 0.1641 0.1659
0.1683 0.3112 0.2978 0.2754 0.2635 0.2362 0.2400 0.2400 0.2527 0.2458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.51223437
Ewald energy TEWEN = 353883.64975753
-Hartree energ DENC = -403741.27036408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.60484997
PAW double counting = 61504.29390398 -59882.53943046
entropy T*S EENTRO = -0.00096148
eigenvalues EBANDS = -2596.30452354
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.10390039 eV
energy without entropy = -417.10293891 energy(sigma->0) = -417.10357990
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4925
total energy-change (2. order) :-0.1622122E-03 (-0.1871447E-06)
number of electron 674.0000010 magnetization -0.0039491
augmentation part 200.2069019 magnetization -0.0022629
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.090102 electrons x Angstroem
Tr[quadrupol] -14342.265045
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000238 eV
added-field ion interaction 6.146958 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96846E-03 rms(broyden)= 0.96784E-03
rms(prec ) = 0.13300E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2737
12.3435 11.5278 3.3910 2.6399 2.0899 2.0899 1.6075 1.6075 1.2267 1.2267
0.7286 0.7286 0.8655 0.7502 0.7502 0.7463 0.6211 0.6211 0.5085 0.4608
0.1080 0.4327 0.3726 0.3726 0.3648 0.3538 0.3157 0.3157 0.1878 0.1642
0.1682 0.1660 0.3149 0.2981 0.2752 0.2634 0.2367 0.2395 0.2395 0.2528
0.2465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.79904761
Ewald energy TEWEN = 353883.64975753
-Hartree energ DENC = -403741.49384877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.60584041
PAW double counting = 61504.00945426 -59882.25477861
entropy T*S EENTRO = -0.00096053
eigenvalues EBANDS = -2597.36920782
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.10406261 eV
energy without entropy = -417.10310208 energy(sigma->0) = -417.10374243
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3845
total energy-change (2. order) :-0.1732606E-03 (-0.9473527E-07)
number of electron 674.0000010 magnetization -0.0015232
augmentation part 200.2069629 magnetization 0.0003227
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.089787 electrons x Angstroem
Tr[quadrupol] -14342.293269
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000236 eV
added-field ion interaction 6.661287 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55118E-03 rms(broyden)= 0.55008E-03
rms(prec ) = 0.59951E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2752
12.2310 11.7040 3.5380 2.5365 2.5365 2.1641 1.6393 1.6393 1.2517 1.2517
0.6955 0.6955 0.9601 0.8778 0.7349 0.7349 0.6211 0.6211 0.5868 0.5161
0.0719 0.4371 0.4264 0.3785 0.3785 0.3645 0.3412 0.3412 0.1872 0.1643
0.1685 0.1660 0.3109 0.2978 0.2247 0.2731 0.2692 0.2352 0.2404 0.2528
0.2449 0.2481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.31337807
Ewald energy TEWEN = 353883.64975753
-Hartree energ DENC = -403741.57171045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.60581026
PAW double counting = 61503.96711358 -59882.21239193
entropy T*S EENTRO = -0.00096082
eigenvalues EBANDS = -2597.80586542
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.10423587 eV
energy without entropy = -417.10327505 energy(sigma->0) = -417.10391559
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5785
total energy-change (2. order) :-0.1766750E-03 (-0.2465198E-06)
number of electron 674.0000010 magnetization 0.0005062
augmentation part 200.2069624 magnetization 0.0015654
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.090026 electrons x Angstroem
Tr[quadrupol] -14342.281438
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000237 eV
added-field ion interaction 6.410371 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13041E-02 rms(broyden)= 0.13036E-02
rms(prec ) = 0.18645E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2623
12.0933 12.0933 3.5392 2.5124 2.5124 2.1641 1.6263 1.6263 1.2642 1.2642
0.6876 0.6876 1.0103 0.8755 0.7911 0.7911 0.6422 0.6180 0.6180 0.0175
0.5064 0.5064 0.4154 0.3797 0.3797 0.3757 0.3757 0.3424 0.1643 0.1686
0.1662 0.1859 0.2074 0.3108 0.3076 0.2988 0.2728 0.2609 0.2354 0.2390
0.2512 0.2481 0.2459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.06246098
Ewald energy TEWEN = 353883.64975753
-Hartree energ DENC = -403741.72403791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.60620096
PAW double counting = 61503.83326745 -59882.07828526
entropy T*S EENTRO = -0.00095717
eigenvalues EBANDS = -2597.40345242
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.10441254 eV
energy without entropy = -417.10345537 energy(sigma->0) = -417.10409349
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2752
total energy-change (2. order) :-0.3144358E-04 (-0.2487483E-07)
number of electron 674.0000010 magnetization -0.0009249
augmentation part 200.2069449 magnetization -0.0003285
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.090145 electrons x Angstroem
Tr[quadrupol] -14342.253242
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000238 eV
added-field ion interaction 5.880926 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11001E-02 rms(broyden)= 0.10995E-02
rms(prec ) = 0.15898E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2625
12.7716 11.7512 3.5512 2.5729 2.5729 2.1352 1.6705 1.6705 1.3146 1.3146
1.0369 0.6698 0.6698 0.8607 0.8607 0.8693 0.6318 0.6318 0.6337 0.5527
0.5527 0.0403 0.4825 0.3933 0.3778 0.3547 0.3547 0.3499 0.3269 0.3269
0.1686 0.1643 0.1659 0.1864 0.1924 0.3129 0.2997 0.2740 0.2636 0.2357
0.2392 0.2491 0.2491 0.2460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.53301555
Ewald energy TEWEN = 353883.64975753
-Hartree energ DENC = -403741.74004308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.60629020
PAW double counting = 61503.88600204 -59882.13096324
entropy T*S EENTRO = -0.00095665
eigenvalues EBANDS = -2596.85817963
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.10444399 eV
energy without entropy = -417.10348733 energy(sigma->0) = -417.10412510
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2574
total energy-change (2. order) :-0.2665535E-04 (-0.1220369E-07)
number of electron 674.0000010 magnetization 0.0024769
augmentation part 200.2069290 magnetization 0.0033912
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.090128 electrons x Angstroem
Tr[quadrupol] -14342.238041
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000238 eV
added-field ion interaction 5.610928 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65683E-03 rms(broyden)= 0.65593E-03
rms(prec ) = 0.92081E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0806
11.0987 3.5340 3.5340 3.0493 2.3445 1.5444 1.5444 1.8932 1.3301 1.0084
0.9149 0.9149 0.8494 0.6856 0.6856 0.7956 0.0312 0.6055 0.5696 0.5696
0.3577 0.3577 0.3657 0.3657 0.3966 0.3770 0.1643 0.1678 0.1666 0.1891
0.3524 0.3323 0.3071 0.2972 0.2745 0.2392 0.2620 0.2479 0.2479 0.2537
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.26301779
Ewald energy TEWEN = 353883.64975753
-Hartree energ DENC = -403741.75291631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.60628200
PAW double counting = 61503.82985934 -59882.07467543
entropy T*S EENTRO = -0.00095883
eigenvalues EBANDS = -2596.57547003
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.10447064 eV
energy without entropy = -417.10351181 energy(sigma->0) = -417.10415103
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3507
total energy-change (2. order) :-0.7334667E-04 (-0.7309181E-07)
number of electron 674.0000010 magnetization 0.0008516
augmentation part 200.2068436 magnetization 0.0008884
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.090039 electrons x Angstroem
Tr[quadrupol] -14342.235348
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000237 eV
added-field ion interaction 5.605374 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23822E-03 rms(broyden)= 0.23567E-03
rms(prec ) = 0.25582E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0897
11.3025 3.7838 3.7838 3.0809 2.3677 1.9787 1.5430 1.5430 1.3600 1.0643
1.0643 0.9130 0.9130 0.8419 0.6608 0.6608 0.6450 0.5676 0.5676 0.0279
0.4052 0.4052 0.3295 0.3295 0.3950 0.3831 0.3525 0.3364 0.1643 0.1677
0.1666 0.1881 0.3076 0.2973 0.2756 0.2719 0.2552 0.2458 0.2458 0.2431
0.2431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.25746444
Ewald energy TEWEN = 353883.64975753
-Hartree energ DENC = -403741.77040211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.60636499
PAW double counting = 61503.88753470 -59882.13238115
entropy T*S EENTRO = -0.00096012
eigenvalues EBANDS = -2596.55255558
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.10454399 eV
energy without entropy = -417.10358387 energy(sigma->0) = -417.10422395
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2994
total energy-change (2. order) :-0.8671849E-04 (-0.3274692E-07)
number of electron 674.0000010 magnetization 0.0000860
augmentation part 200.2068727 magnetization 0.0003272
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.090111 electrons x Angstroem
Tr[quadrupol] -14342.220586
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000238 eV
added-field ion interaction 5.341014 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30898E-03 rms(broyden)= 0.30707E-03
rms(prec ) = 0.41242E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1015
11.4386 3.9448 3.9448 3.1434 2.2689 2.2689 1.5412 1.5412 1.5801 1.0791
1.0791 0.9070 0.9070 0.8883 0.7471 0.6481 0.6481 0.6240 0.6240 0.0280
0.3521 0.3521 0.4794 0.3640 0.3640 0.4004 0.3830 0.1642 0.1679 0.1666
0.1881 0.1985 0.3471 0.3471 0.3083 0.2972 0.2743 0.2385 0.2474 0.2479
0.2549 0.2667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.99310407
Ewald energy TEWEN = 353883.64975753
-Hartree energ DENC = -403741.80227138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.60635448
PAW double counting = 61503.90329233 -59882.14817767
entropy T*S EENTRO = -0.00095835
eigenvalues EBANDS = -2596.25636503
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.10463071 eV
energy without entropy = -417.10367236 energy(sigma->0) = -417.10431126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) :-0.6635513E-04 (-0.3854946E-07)
number of electron 674.0000010 magnetization 0.0000859
augmentation part 200.2068624 magnetization 0.0004169
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.090234 electrons x Angstroem
Tr[quadrupol] -14342.204508
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000238 eV
added-field ion interaction 5.079068 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16570E-03 rms(broyden)= 0.16211E-03
rms(prec ) = 0.18563E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1015
11.4412 4.0479 4.0479 3.1945 2.2891 2.2891 1.5710 1.5710 1.7536 1.1622
0.9792 0.9792 0.9223 0.9223 0.7960 0.6253 0.6253 0.6273 0.6273 0.0300
0.5529 0.3996 0.3996 0.3993 0.3712 0.3712 0.3736 0.1642 0.1680 0.1666
0.1846 0.1922 0.3532 0.3150 0.3150 0.3097 0.2966 0.2751 0.2405 0.2598
0.2598 0.2473 0.2496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.73115680
Ewald energy TEWEN = 353883.64975753
-Hartree energ DENC = -403741.80510417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.60630882
PAW double counting = 61503.88330596 -59882.12809935
entropy T*S EENTRO = -0.00095796
eigenvalues EBANDS = -2595.99169800
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.10469706 eV
energy without entropy = -417.10373910 energy(sigma->0) = -417.10437774
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2586
total energy-change (2. order) :-0.3110556E-04 (-0.1572529E-07)
number of electron 674.0000010 magnetization -0.0008682
augmentation part 200.2068701 magnetization -0.0005905
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.090371 electrons x Angstroem
Tr[quadrupol] -14342.189141
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000239 eV
added-field ion interaction 4.817139 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13802E-03 rms(broyden)= 0.13369E-03
rms(prec ) = 0.14615E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1207
11.4246 4.3263 4.3263 3.2460 2.3698 2.3698 1.8354 1.6280 1.6280 1.2403
1.1276 1.1276 0.9603 0.8615 0.7560 0.7560 0.6329 0.6329 0.6459 0.6459
0.0273 0.3852 0.3852 0.4753 0.4008 0.3479 0.3479 0.3833 0.1642 0.1681
0.1666 0.1828 0.1890 0.3532 0.3532 0.3134 0.3017 0.2983 0.2383 0.2727
0.2649 0.2471 0.2485 0.2541
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.46922752
Ewald energy TEWEN = 353883.64975753
-Hartree energ DENC = -403741.79729798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.60623373
PAW double counting = 61503.90718912 -59882.15201510
entropy T*S EENTRO = -0.00095904
eigenvalues EBANDS = -2595.73749725
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.10472817 eV
energy without entropy = -417.10376912 energy(sigma->0) = -417.10440849
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3000
total energy-change (2. order) :-0.3962310E-04 (-0.3191820E-07)
number of electron 674.0000010 magnetization 0.0007956
augmentation part 200.2069094 magnetization 0.0011821
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.090541 electrons x Angstroem
Tr[quadrupol] -14342.173732
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000240 eV
added-field ion interaction 4.556042 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18422E-03 rms(broyden)= 0.18100E-03
rms(prec ) = 0.18572E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1594
11.2436 6.1374 4.1153 3.1797 2.2332 1.9016 1.7754 1.4137 1.1899 1.0365
0.9754 0.7716 0.7605 0.7605 0.6891 0.6891 0.0197 0.6333 0.5729 0.4827
0.4827 0.4698 0.1641 0.1660 0.1895 0.1922 0.3820 0.3661 0.3725 0.3379
0.2213 0.3212 0.3053 0.2921 0.2726 0.2596 0.2596 0.2502 0.2448 0.2470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.20812926
Ewald energy TEWEN = 353883.64975753
-Hartree energ DENC = -403741.78787791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.60609142
PAW double counting = 61503.95134977 -59882.19628417
entropy T*S EENTRO = -0.00095852
eigenvalues EBANDS = -2595.48560848
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.10476779 eV
energy without entropy = -417.10380927 energy(sigma->0) = -417.10444828
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2798
total energy-change (2. order) :-0.2295450E-04 (-0.2224317E-07)
number of electron 674.0000010 magnetization 0.0001092
augmentation part 200.2068677 magnetization 0.0000661
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.090666 electrons x Angstroem
Tr[quadrupol] -14342.159259
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000240 eV
added-field ion interaction 4.291842 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11771E-03 rms(broyden)= 0.11261E-03
rms(prec ) = 0.15654E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1787
11.2940 6.1893 4.9964 3.2437 2.3656 1.9331 1.9331 1.4302 1.2921 1.0266
0.9796 0.7562 0.7562 0.7499 0.7181 0.7181 0.0192 0.6326 0.5875 0.4930
0.4930 0.4528 0.4528 0.3827 0.3752 0.1641 0.1660 0.1893 0.1893 0.2192
0.3405 0.3213 0.3213 0.3049 0.2922 0.2715 0.2715 0.2453 0.2453 0.2533
0.2609
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.94392912
Ewald energy TEWEN = 353883.64975753
-Hartree energ DENC = -403741.81485023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.60621070
PAW double counting = 61503.89624893 -59882.14110436
entropy T*S EENTRO = -0.00096009
eigenvalues EBANDS = -2595.19465566
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.10479074 eV
energy without entropy = -417.10383065 energy(sigma->0) = -417.10447071
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2686
total energy-change (2. order) :-0.1647210E-04 (-0.1806081E-07)
number of electron 674.0000010 magnetization -0.0000947
augmentation part 200.2068699 magnetization -0.0000359
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.090902 electrons x Angstroem
Tr[quadrupol] -14342.034412
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000242 eV
added-field ion interaction 1.862029 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14665E-03 rms(broyden)= 0.14258E-03
rms(prec ) = 0.20875E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2063
11.3144 6.8757 5.4598 3.3054 2.5746 1.9827 1.9827 1.4574 1.2451 1.0723
0.9824 0.8624 0.8624 0.7684 0.7684 0.0199 0.6488 0.6488 0.6475 0.5733
0.5042 0.4704 0.4704 0.1641 0.1660 0.1893 0.1893 0.3847 0.3786 0.3387
0.3387 0.3426 0.2193 0.3192 0.3059 0.2909 0.2729 0.2451 0.2451 0.2613
0.2613 0.2525
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.51411394
Ewald energy TEWEN = 353883.64975753
-Hartree energ DENC = -403741.80611864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.60616253
PAW double counting = 61503.89945929 -59882.14429061
entropy T*S EENTRO = -0.00095966
eigenvalues EBANDS = -2592.77356492
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.10480722 eV
energy without entropy = -417.10384756 energy(sigma->0) = -417.10448733
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2559
total energy-change (2. order) :-0.1091013E-04 (-0.1241413E-07)
number of electron 674.0000010 magnetization -0.0003115
augmentation part 200.2068592 magnetization -0.0002323
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.090861 electrons x Angstroem
Tr[quadrupol] -14341.978707
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000242 eV
added-field ion interaction 0.776811 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70704E-04 rms(broyden)= 0.61828E-04
rms(prec ) = 0.83624E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2288
11.4436 7.9543 5.5383 3.3199 2.5606 2.1255 1.9649 1.4961 1.2664 1.0452
0.9940 0.8936 0.8936 0.8346 0.7559 0.7559 0.0217 0.6445 0.6445 0.5741
0.5741 0.4769 0.4769 0.4366 0.1640 0.1660 0.3955 0.3808 0.1874 0.1894
0.3387 0.3387 0.2166 0.3283 0.3159 0.2987 0.2906 0.2452 0.2452 0.2499
0.2601 0.2623 0.2715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.42889678
Ewald energy TEWEN = 353883.64975753
-Hartree energ DENC = -403741.79709814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.60613326
PAW double counting = 61503.90246681 -59882.14722882
entropy T*S EENTRO = -0.00096042
eigenvalues EBANDS = -2591.69741844
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.10481813 eV
energy without entropy = -417.10385771 energy(sigma->0) = -417.10449799
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2553
total energy-change (2. order) :-0.8254639E-05 (-0.1417036E-07)
number of electron 674.0000010 magnetization -0.0003115
augmentation part 200.2068592 magnetization -0.0002323
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.090809 electrons x Angstroem
Tr[quadrupol] -14341.964700
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000241 eV
added-field ion interaction 0.505431 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.15751654
Ewald energy TEWEN = 353883.64975753
-Hartree energ DENC = -403741.79524220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.60612238
PAW double counting = 61503.89839904 -59882.14313392
entropy T*S EENTRO = -0.00096043
eigenvalues EBANDS = -2591.42791863
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.10482638 eV
energy without entropy = -417.10386595 energy(sigma->0) = -417.10450624
--------------------------------------------------------------------------------------------------------
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 -73.9529 2 -73.9442 3 -73.9463 4 -73.9564 5 -73.9516
6 -73.9553 7 -73.9502 8 -73.9528 9 -73.9628 10 -73.9433
11 -73.9540 12 -73.9411 13 -73.9588 14 -73.9543 15 -73.9581
16 -73.9467 17 -74.4671 18 -74.4788 19 -74.4599 20 -74.4665
21 -74.4652 22 -74.4741 23 -74.4591 24 -74.4782 25 -74.4666
26 -74.4640 27 -74.4702 28 -74.4664 29 -74.4786 30 -74.4750
31 -74.4743 32 -74.4741 33 -74.4824 34 -74.4644 35 -74.4926
36 -74.4707 37 -74.4664 38 -74.4598 39 -74.4680 40 -74.4709
41 -74.4641 42 -74.4629 43 -74.4673 44 -74.4571 45 -74.4550
46 -74.4667 47 -74.4970 48 -74.4588 49 -73.9572 50 -73.9434
51 -73.9876 52 -73.9606 53 -74.0299 54 -73.9206 55 -73.9624
56 -73.9544 57 -73.9529 58 -73.9499 59 -73.9520 60 -73.9603
61 -73.9590 62 -73.9837 63 -73.9334 64 -73.9615 65 -40.3495
66 -39.9066 67 -39.4806 68 -40.0709 69 -76.6999 70 -76.3846
71 -76.9223 72 -75.7002 73 -94.8855
E-fermi : -0.3020 XC(G=0): -5.1296 alpha+bet : -5.3831
Fermi energy: -0.3020108894
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.3412 1.00000
2 -20.9470 1.00000
3 -20.7677 1.00000
4 -20.3707 1.00000
5 -12.2644 1.00000
6 -9.9004 1.00000
7 -9.7280 1.00000
8 -8.5402 1.00000
9 -8.5320 1.00000
10 -8.0626 1.00000
11 -8.0583 1.00000
12 -8.0570 1.00000
13 -8.0562 1.00000
14 -8.0540 1.00000
15 -8.0503 1.00000
16 -7.4433 1.00000
17 -7.3784 1.00000
18 -7.1378 1.00000
19 -7.1281 1.00000
20 -7.1249 1.00000
21 -7.0887 1.00000
22 -6.9919 1.00000
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24 -6.9845 1.00000
25 -6.9804 1.00000
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27 -6.9661 1.00000
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31 -6.8507 1.00000
32 -6.5250 1.00000
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35 -6.3404 1.00000
36 -6.2601 1.00000
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38 -6.2218 1.00000
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60 -5.9198 1.00000
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65 -5.8490 1.00000
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84 -5.2214 1.00000
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86 -5.2182 1.00000
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91 -5.1779 1.00000
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93 -5.1644 1.00000
94 -4.7859 1.00000
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96 -4.7768 1.00000
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106 -4.7082 1.00000
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206 -3.0538 1.00000
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209 -3.0037 1.00000
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275 -1.5797 1.00000
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278 -1.5643 1.00000
279 -1.5554 1.00000
280 -1.5281 1.00000
281 -1.5232 1.00000
282 -1.5177 1.00000
283 -1.5132 1.00000
284 -1.5091 1.00000
285 -1.4995 1.00000
286 -1.4901 1.00000
287 -1.4782 1.00000
288 -1.3816 1.00000
289 -1.3631 1.00000
290 -1.3614 1.00000
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293 -1.3473 1.00000
294 -1.3408 1.00000
295 -1.2471 1.00000
296 -1.2432 1.00000
297 -1.2388 1.00000
298 -1.0721 1.00000
299 -1.0560 1.00000
300 -1.0398 1.00000
301 -0.8427 1.00000
302 -0.8369 1.00000
303 -0.8349 1.00000
304 -0.8334 1.00000
305 -0.8302 1.00000
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| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.72090
E6 (eV) : -19.9456
E8 (eV) : -17.7753
% E8 : 47.12
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65233 1353.65233 1353.65233
Ewald 389341.14185388832.07300************ -340.41576 -214.98586 -36.73375
Hartree399573.09077399177.41530************ -235.48937 -178.57166 16.83795
E(xc) -2990.91013 -2991.22435 -3009.22067 -0.41709 -0.16491 -0.27975
Local ************************807146.51255 553.92026 392.75593 9.92181
n-local 307.97838 301.43766 239.51118 1.37772 2.05523 0.87462
augment 3336.21537 3338.55021 3449.87270 0.70208 -1.14663 -0.36968
Kinetic 9866.99819 9874.07361 10140.84415 19.96757 1.42287 9.69034
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.69317 -39.62415 -26.78010 0.02443 0.01700 -0.01822
-------------------------------------------------------------------------------------
Total -67.93148 -66.80371 -4.14289 -0.33016 1.38198 -0.07669
in kB -35.19238 -34.60813 -2.14625 -0.17104 0.71595 -0.03973
external pressure = -23.98 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
11.086898820 0.000000000 0.000000000 0.090196548 -0.052074996 0.000000000
5.543449010 9.601536250 0.000000000 0.000000000 0.104150000 0.000000000
0.000000000 0.000000000 29.052412360 0.000000000 0.000000000 0.034420550
length of vectors
11.086898820 11.086898813 29.052412360 0.104150000 0.104150000 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.498E+00 0.776E-01 0.287E+04 0.487E+00 -.505E-01 -.287E+04 0.119E-01 -.294E-01 -.103E+01 -.232E-03 0.285E-03 -.133E-02
0.440E+00 -.471E+00 0.287E+04 -.427E+00 0.468E+00 -.287E+04 -.144E-01 0.398E-02 -.991E+00 0.518E-04 0.486E-04 -.120E-02
0.575E-01 -.736E+00 0.287E+04 -.285E-01 0.743E+00 -.287E+04 -.282E-01 -.869E-02 -.103E+01 0.172E-03 0.258E-03 -.131E-02
0.121E+01 -.156E+01 0.287E+04 -.121E+01 0.157E+01 -.287E+04 -.626E-02 -.112E-01 -.102E+01 0.389E-03 -.107E-04 -.139E-02
0.107E+01 0.146E+01 0.287E+04 -.108E+01 -.144E+01 -.287E+04 0.123E-01 -.239E-01 -.104E+01 -.238E-04 -.142E-04 -.154E-02
0.770E+00 0.140E+01 0.287E+04 -.759E+00 -.137E+01 -.287E+04 -.103E-01 -.308E-01 -.108E+01 0.162E-03 -.585E-04 -.160E-02
-.592E+00 0.218E+01 0.287E+04 0.607E+00 -.215E+01 -.287E+04 -.140E-01 -.324E-01 -.105E+01 -.412E-04 0.204E-03 -.152E-02
0.166E+01 0.908E+00 0.287E+04 -.165E+01 -.905E+00 -.287E+04 -.108E-01 -.661E-02 -.103E+01 0.269E-03 -.281E-03 -.138E-02
-.198E+00 -.200E+01 0.287E+04 0.202E+00 0.200E+01 -.287E+04 0.228E-03 -.348E-02 -.102E+01 0.125E-04 0.560E-04 -.154E-02
0.792E-03 -.145E+01 0.288E+04 -.286E-01 0.147E+01 -.287E+04 0.312E-01 -.137E-01 -.103E+01 -.183E-03 0.354E-04 -.151E-02
-.154E+01 -.757E+00 0.287E+04 0.152E+01 0.752E+00 -.287E+04 0.234E-01 0.585E-02 -.996E+00 -.453E-03 0.115E-03 -.137E-02
0.327E+00 -.200E+01 0.288E+04 -.325E+00 0.201E+01 -.288E+04 0.227E-02 -.115E-01 -.102E+01 0.243E-03 -.935E-05 -.147E-02
-.165E+01 0.129E+01 0.287E+04 0.164E+01 -.129E+01 -.287E+04 0.543E-02 -.178E-02 -.107E+01 -.286E-03 -.201E-04 -.156E-02
-.104E+01 0.138E+01 0.288E+04 0.105E+01 -.135E+01 -.287E+04 -.834E-02 -.250E-01 -.104E+01 -.466E-04 -.714E-04 -.147E-02
-.791E+00 0.108E+01 0.287E+04 0.792E+00 -.109E+01 -.287E+04 -.848E-03 0.356E-02 -.996E+00 -.146E-03 -.253E-03 -.134E-02
0.688E+00 0.590E+00 0.288E+04 -.697E+00 -.571E+00 -.288E+04 0.101E-01 -.174E-01 -.103E+01 0.111E-03 -.283E-03 -.148E-02
0.562E+00 -.192E+01 0.106E+04 -.568E+00 0.194E+01 -.106E+04 0.722E-02 -.158E-01 -.372E+00 -.512E-03 0.247E-03 -.511E-02
-.148E+01 0.406E+00 0.107E+04 0.148E+01 -.387E+00 -.107E+04 -.796E-02 -.176E-01 -.413E+00 -.161E-03 0.404E-03 -.512E-02
-.251E+01 -.230E+01 0.107E+04 0.250E+01 0.235E+01 -.107E+04 0.706E-02 -.465E-01 -.359E+00 0.617E-05 0.323E-03 -.505E-02
0.397E+01 0.633E+00 0.108E+04 -.396E+01 -.599E+00 -.108E+04 -.669E-02 -.344E-01 -.327E+00 -.256E-04 -.956E-04 -.515E-02
-.250E+00 0.148E+01 0.106E+04 0.243E+00 -.149E+01 -.106E+04 0.658E-02 0.966E-02 -.389E+00 -.334E-03 -.103E-03 -.512E-02
0.266E+01 0.395E+01 0.107E+04 -.263E+01 -.397E+01 -.107E+04 -.293E-01 0.970E-02 -.373E+00 0.167E-03 -.456E-03 -.513E-02
0.622E+00 -.100E+01 0.107E+04 -.604E+00 0.102E+01 -.107E+04 -.219E-01 -.322E-01 -.336E+00 0.425E-03 -.211E-03 -.511E-02
0.195E+01 0.227E+01 0.106E+04 -.187E+01 -.227E+01 -.106E+04 -.793E-01 0.154E-02 -.433E+00 0.286E-03 -.199E-03 -.519E-02
-.371E+01 0.552E+00 0.108E+04 0.368E+01 -.501E+00 -.108E+04 0.225E-01 -.460E-01 -.396E+00 0.205E-04 0.340E-03 -.507E-02
-.723E+00 -.554E+01 0.107E+04 0.734E+00 0.555E+01 -.107E+04 -.872E-02 -.187E-01 -.332E+00 0.434E-03 0.122E-03 -.512E-02
0.116E+01 0.694E+00 0.108E+04 -.116E+01 -.697E+00 -.108E+04 0.171E-02 0.616E-02 -.325E+00 0.166E-03 -.145E-03 -.513E-02
0.254E+01 -.529E+01 0.107E+04 -.254E+01 0.528E+01 -.107E+04 0.214E-02 0.454E-02 -.352E+00 0.712E-04 0.432E-04 -.516E-02
-.277E+01 0.344E+01 0.106E+04 0.278E+01 -.344E+01 -.106E+04 -.431E-02 0.604E-02 -.394E+00 -.988E-04 0.611E-04 -.517E-02
-.365E+00 0.441E+00 0.106E+04 0.351E+00 -.461E+00 -.106E+04 0.170E-01 0.194E-01 -.421E+00 -.419E-03 -.273E-04 -.515E-02
-.139E+01 0.511E+01 0.107E+04 0.133E+01 -.511E+01 -.107E+04 0.548E-01 0.384E-02 -.418E+00 -.354E-03 -.180E-03 -.514E-02
0.123E+00 -.276E+01 0.105E+04 -.113E+00 0.266E+01 -.105E+04 -.695E-02 0.971E-01 -.509E+00 0.327E-03 -.130E-03 -.519E-02
0.880E+01 0.174E+02 -.742E+03 -.877E+01 -.174E+02 0.741E+03 -.344E-01 -.557E-02 0.314E+00 0.162E-04 -.282E-03 -.530E-02
0.154E+02 -.499E+01 -.733E+03 -.154E+02 0.499E+01 0.733E+03 0.192E-02 -.238E-02 0.372E+00 0.113E-03 -.145E-03 -.530E-02
0.104E+02 0.984E+01 -.764E+03 -.105E+02 -.982E+01 0.763E+03 0.303E-01 -.151E-01 0.380E+00 0.194E-03 -.299E-03 -.527E-02
0.285E+01 -.319E+01 -.762E+03 -.288E+01 0.315E+01 0.762E+03 0.254E-01 0.389E-01 0.419E+00 -.372E-03 0.205E-03 -.525E-02
0.257E+01 0.138E+02 -.777E+03 -.254E+01 -.139E+02 0.777E+03 -.230E-01 0.409E-02 0.369E+00 -.438E-03 -.756E-04 -.532E-02
-.412E+01 -.568E+01 -.778E+03 0.411E+01 0.566E+01 0.778E+03 0.112E-01 0.885E-02 0.396E+00 -.391E-03 0.127E-03 -.536E-02
0.297E+01 0.609E+01 -.779E+03 -.297E+01 -.611E+01 0.779E+03 -.386E-03 0.160E-01 0.391E+00 0.107E-03 -.300E-03 -.541E-02
0.710E+01 -.638E+01 -.772E+03 -.709E+01 0.643E+01 0.772E+03 -.183E-01 -.562E-01 0.393E+00 -.383E-03 0.103E-03 -.533E-02
-.163E+02 -.665E+01 -.747E+03 0.163E+02 0.662E+01 0.747E+03 -.105E-01 0.290E-01 0.426E+00 -.634E-04 0.401E-03 -.518E-02
-.901E+01 0.143E+02 -.742E+03 0.911E+01 -.143E+02 0.742E+03 -.962E-01 0.477E-02 0.478E+00 -.166E-03 0.159E-03 -.509E-02
-.242E+01 -.786E+01 -.722E+03 0.239E+01 0.787E+01 0.722E+03 0.184E-01 -.162E-01 0.285E+00 0.322E-03 0.645E-04 -.524E-02
-.959E+01 0.565E+01 -.771E+03 0.955E+01 -.569E+01 0.771E+03 0.272E-01 0.512E-01 0.381E+00 -.454E-04 0.173E-03 -.510E-02
-.674E+01 -.164E+02 -.757E+03 0.674E+01 0.164E+02 0.756E+03 -.105E-02 -.571E-01 0.419E+00 0.405E-03 0.254E-04 -.536E-02
-.169E+01 -.199E+01 -.784E+03 0.167E+01 0.200E+01 0.784E+03 0.218E-01 -.111E-01 0.390E+00 0.415E-03 -.190E-03 -.529E-02
0.402E+01 -.201E+02 -.774E+03 -.403E+01 0.199E+02 0.774E+03 -.150E-02 0.129E+00 0.177E+00 0.369E-03 0.355E-05 -.532E-02
-.371E+01 0.582E+01 -.781E+03 0.373E+01 -.581E+01 0.781E+03 -.156E-01 -.134E-01 0.374E+00 -.829E-04 0.299E-04 -.518E-02
0.101E+02 0.605E+02 -.243E+04 -.994E+01 -.609E+02 0.243E+04 -.210E+00 0.403E+00 0.106E+01 0.131E-03 0.125E-04 -.159E-02
0.270E+02 0.597E+02 -.260E+04 -.270E+02 -.599E+02 0.260E+04 -.431E-01 0.104E+00 0.100E+01 -.612E-04 -.141E-03 -.169E-02
0.701E+02 0.574E+02 -.250E+04 -.705E+02 -.583E+02 0.250E+04 0.448E+00 0.877E+00 0.221E+01 0.132E-03 -.205E-03 -.158E-02
-.107E+02 0.665E+02 -.258E+04 0.107E+02 -.665E+02 0.258E+04 -.164E-01 0.205E-01 0.825E+00 -.146E-03 0.145E-03 -.148E-02
0.249E+02 -.826E+02 -.245E+04 -.246E+02 0.835E+02 0.245E+04 -.406E+00 -.827E+00 0.239E+01 0.311E-03 -.100E-03 -.147E-02
0.131E+02 -.259E+02 -.262E+04 -.132E+02 0.260E+02 0.262E+04 0.589E-01 -.947E-01 0.914E+00 -.139E-04 0.106E-03 -.145E-02
0.541E+02 -.261E+02 -.257E+04 -.545E+02 0.263E+02 0.256E+04 0.390E+00 -.240E+00 0.124E+01 -.225E-03 -.594E-05 -.156E-02
0.893E+01 0.728E+01 -.264E+04 -.896E+01 -.723E+01 0.264E+04 0.205E-01 -.455E-01 0.989E+00 -.391E-03 0.399E-04 -.166E-02
0.117E+02 0.159E+02 -.264E+04 -.118E+02 -.160E+02 0.263E+04 0.400E-01 0.106E+00 0.100E+01 0.187E-03 -.210E-03 -.166E-02
-.229E+01 0.126E+02 -.261E+04 0.216E+01 -.127E+02 0.261E+04 0.122E+00 0.200E-01 0.101E+01 -.153E-03 0.317E-04 -.150E-02
-.285E+02 0.179E+02 -.262E+04 0.284E+02 -.179E+02 0.262E+04 0.315E-01 0.890E-02 0.957E+00 0.197E-04 0.807E-04 -.145E-02
-.794E+02 0.240E+02 -.253E+04 0.793E+02 -.241E+02 0.253E+04 0.267E-01 0.323E-01 0.326E+00 -.109E-03 0.235E-03 -.151E-02
-.158E+02 -.263E+02 -.263E+04 0.158E+02 0.264E+02 0.262E+04 -.692E-03 -.167E-01 0.101E+01 0.293E-04 -.128E-03 -.184E-02
-.483E+02 -.802E+02 -.247E+04 0.486E+02 0.801E+02 0.247E+04 -.314E+00 0.822E-01 0.557E+00 0.242E-03 0.651E-04 -.173E-02
-.586E+01 -.570E+02 -.261E+04 0.595E+01 0.571E+02 0.261E+04 -.981E-01 -.134E+00 0.102E+01 0.375E-03 -.724E-04 -.162E-02
-.386E+02 -.280E+02 -.261E+04 0.386E+02 0.281E+02 0.260E+04 -.219E-01 -.363E-01 0.967E+00 -.340E-03 0.148E-03 -.169E-02
-.154E+02 0.243E+02 -.214E+03 0.151E+02 -.244E+02 0.208E+03 0.566E+00 -.849E+00 0.709E+01 -.106E-04 0.104E-04 0.153E-03
-.562E+02 -.516E+01 -.243E+03 0.599E+02 0.444E+01 0.238E+03 -.363E+01 0.740E+00 0.540E+01 -.115E-05 -.218E-05 0.135E-03
-.255E+02 0.352E+02 -.319E+03 0.313E+02 -.386E+02 0.322E+03 -.613E+01 0.351E+01 -.338E+01 0.331E-04 -.172E-04 0.165E-03
0.243E+02 -.890E+02 -.337E+03 -.249E+02 0.963E+02 0.340E+03 0.377E+00 -.743E+01 -.334E+01 0.196E-04 -.563E-05 0.159E-03
-.468E+02 -.200E+03 -.167E+04 0.214E+02 0.223E+03 0.167E+04 0.256E+02 -.224E+02 0.541E+00 0.653E-05 -.343E-04 0.856E-03
0.170E+03 -.212E+01 -.181E+04 -.198E+03 -.178E+02 0.179E+04 0.283E+02 0.202E+02 0.266E+02 0.123E-03 -.113E-03 0.977E-03
-.183E+03 0.256E+03 -.168E+04 0.202E+03 -.289E+03 0.170E+04 -.191E+02 0.328E+02 -.237E+02 -.838E-04 0.421E-04 0.845E-03
0.259E+03 0.568E+02 -.169E+04 -.306E+03 -.639E+02 0.170E+04 0.473E+02 0.685E+01 -.124E+02 -.325E-04 -.427E-04 0.931E-03
-.188E+03 -.981E+02 -.176E+04 0.191E+03 0.107E+03 0.178E+04 -.410E+01 -.797E+01 -.168E+02 -.654E-04 -.466E-04 0.859E-03
-----------------------------------------------------------------------------------------------
-.690E+02 -.256E+02 0.195E+02 0.398E-12 0.341E-12 -.364E-11 0.690E+02 0.256E+02 -.193E+02 -.287E-04 -.216E-03 -.210E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00151 6.36571 0.01995 0.000526 -0.001937 -0.005386
9.61852 8.76669 0.01707 -0.001292 0.000952 -0.001496
8.23204 6.36666 0.01959 0.001151 -0.001307 -0.006883
6.84423 8.76695 0.02731 0.003571 -0.000852 -0.002967
12.38665 3.96444 0.02094 0.001662 -0.000870 -0.003375
11.00341 1.56238 0.03096 0.001004 0.000827 -0.003227
9.61750 3.96443 0.02252 0.000700 -0.000458 -0.006522
2.68801 1.56529 0.01931 0.001532 -0.003674 -0.010842
15.16002 8.76635 0.03279 0.003591 0.000228 0.000767
13.77191 6.36741 0.01713 0.003041 -0.001428 -0.001325
12.38694 8.76618 0.02413 0.002408 0.000338 0.001657
5.45888 6.36623 0.01674 0.003854 0.000300 -0.003366
8.23059 1.56280 0.02685 0.002278 0.001423 -0.002979
6.84642 3.96390 0.02094 0.003007 0.000232 -0.004924
5.45972 1.56311 0.02477 0.000386 -0.002398 -0.010696
4.07304 3.96416 0.01526 0.000784 0.000762 -0.008611
12.38725 7.16057 2.31709 -0.000201 -0.001324 -0.005287
11.00253 4.75697 2.31722 -0.006424 0.002072 0.005967
9.61707 7.16407 2.31437 -0.001876 -0.001447 -0.003910
13.77359 4.75979 2.30714 0.003493 -0.000998 -0.003044
11.00262 9.56054 2.32352 -0.001417 0.000966 -0.005668
4.07484 2.36019 2.31544 -0.004668 -0.001081 -0.010655
8.23358 9.56510 2.31435 -0.002685 -0.014396 0.012103
12.39211 2.35667 2.32155 -0.002283 -0.001219 -0.006607
8.23086 4.76045 2.31344 -0.003758 0.004781 0.005563
6.84311 7.16091 2.31591 0.002636 -0.004377 0.008663
5.45813 4.75910 2.30743 0.003364 0.003328 -0.001198
15.16039 7.15842 2.31832 0.004884 -0.000385 0.002175
9.61898 2.35505 2.32177 0.000684 0.004511 0.004719
13.77313 9.55997 2.32679 0.002036 -0.000558 0.000683
6.84476 2.35838 2.32073 -0.001292 0.000264 -0.011266
16.54681 9.55327 2.33616 0.003160 -0.002765 -0.001785
5.46007 3.15129 4.56954 0.001952 -0.000727 -0.022418
4.06909 5.55206 4.55540 -0.000417 -0.001837 -0.001488
2.68174 3.15135 4.57069 -0.011174 -0.002172 -0.015705
12.38292 5.54978 4.56713 -0.005237 0.000609 -0.011318
6.84595 0.75578 4.58539 0.002308 0.000639 -0.011854
11.00132 7.95565 4.57962 0.003427 -0.002948 -0.011163
4.07168 0.75684 4.58020 -0.004883 -0.007198 -0.009709
13.77283 7.96031 4.57732 -0.000612 0.001085 -0.005261
9.61807 5.55280 4.56918 -0.006825 -0.007602 0.006893
8.23916 3.15098 4.57191 -0.000945 0.002018 -0.001750
6.84438 5.55463 4.56273 -0.010929 -0.006308 0.003697
11.00154 3.14724 4.58093 -0.013180 0.010594 0.001658
8.23025 7.96439 4.56790 -0.000218 -0.015736 0.004856
1.29862 0.75265 4.58520 -0.004039 -0.006585 -0.009580
5.45848 7.94553 4.59662 -0.001279 -0.007076 0.006906
9.61770 0.75098 4.59044 0.001322 0.000144 -0.010201
6.85058 3.93458 6.84742 -0.005471 -0.023863 0.001598
5.45637 1.54403 6.88187 -0.001299 -0.011108 -0.017755
4.05240 3.93165 6.83438 -0.001048 -0.016624 -0.022142
8.22950 1.54709 6.88854 0.001160 -0.001771 0.004905
5.45215 6.33943 6.86345 -0.007265 -0.015679 0.032295
15.15234 8.75245 6.89162 -0.002537 0.000658 -0.011688
13.75141 6.35646 6.84068 -0.010669 -0.006382 -0.011945
12.38268 8.75422 6.88444 -0.006157 0.002449 -0.014974
2.67847 1.54250 6.88202 -0.002397 -0.007884 -0.020660
12.37563 3.94762 6.87494 -0.007772 -0.001957 -0.014163
10.99641 1.54814 6.89005 -0.001460 0.002158 -0.020446
9.61590 3.94814 6.88587 -0.023037 0.003833 0.090893
9.61360 8.75223 6.87753 0.001198 -0.006758 -0.007673
8.24037 6.35657 6.84653 0.010285 0.015705 -0.035841
6.84658 8.75224 6.88330 -0.006608 -0.010612 -0.005737
10.99872 6.35186 6.87545 -0.010745 -0.007921 -0.002750
8.42504 3.42977 9.61041 0.263571 -1.022749 0.652478
8.22993 5.28715 8.88594 0.054177 0.013583 0.612674
5.52586 4.88693 9.62339 -0.247190 0.126894 -0.023475
4.71354 6.19988 9.59962 -0.150689 -0.095437 0.020769
7.64081 5.42961 9.70672 0.082977 0.221595 -0.127498
4.74102 5.31171 9.18875 0.312927 0.217251 0.258919
8.52171 3.28584 10.60792 -0.191904 0.269410 -1.346827
6.37619 4.41875 11.45034 0.472272 -0.264389 0.016306
7.79882 4.63506 11.16887 -0.495441 0.683184 0.158898
-----------------------------------------------------------------------------------
total drift: -0.000400 -0.000097 -0.005867
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.8257311151 eV
energy without entropy= -454.8247706866 energy(sigma->0) = -454.82541097
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volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.791
2 0.375 0.214 7.202 7.791
3 0.374 0.214 7.203 7.791
4 0.375 0.214 7.202 7.791
5 0.375 0.214 7.203 7.792
6 0.376 0.214 7.202 7.792
7 0.375 0.214 7.203 7.792
8 0.375 0.214 7.202 7.791
9 0.376 0.215 7.201 7.791
10 0.374 0.213 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.375 0.213 7.203 7.791
13 0.376 0.214 7.202 7.791
14 0.375 0.214 7.202 7.791
15 0.375 0.215 7.201 7.791
16 0.375 0.213 7.203 7.791
17 0.365 0.273 7.197 7.835
18 0.366 0.273 7.196 7.835
19 0.365 0.272 7.198 7.835
20 0.365 0.274 7.198 7.837
21 0.365 0.273 7.198 7.835
22 0.366 0.274 7.197 7.836
23 0.365 0.273 7.198 7.836
24 0.366 0.273 7.196 7.835
25 0.365 0.273 7.198 7.836
26 0.365 0.273 7.198 7.836
27 0.366 0.274 7.198 7.837
28 0.365 0.273 7.198 7.836
29 0.365 0.273 7.196 7.834
30 0.366 0.273 7.196 7.835
31 0.366 0.273 7.197 7.836
32 0.365 0.273 7.196 7.835
33 0.366 0.275 7.196 7.837
34 0.366 0.274 7.199 7.839
35 0.366 0.275 7.195 7.836
36 0.366 0.273 7.198 7.837
37 0.365 0.272 7.198 7.835
38 0.365 0.272 7.198 7.834
39 0.365 0.272 7.198 7.835
40 0.365 0.273 7.197 7.836
41 0.366 0.273 7.198 7.836
42 0.366 0.273 7.198 7.837
43 0.366 0.274 7.198 7.837
44 0.365 0.273 7.199 7.838
45 0.365 0.272 7.200 7.838
46 0.365 0.273 7.197 7.836
47 0.365 0.274 7.191 7.831
48 0.365 0.273 7.198 7.836
49 0.375 0.216 7.215 7.807
50 0.375 0.214 7.204 7.792
51 0.368 0.213 7.211 7.791
52 0.376 0.216 7.202 7.793
53 0.360 0.216 7.203 7.779
54 0.374 0.212 7.207 7.793
55 0.376 0.214 7.209 7.799
56 0.375 0.214 7.202 7.792
57 0.375 0.214 7.202 7.791
58 0.375 0.214 7.204 7.793
59 0.375 0.214 7.202 7.791
60 0.377 0.219 7.205 7.801
61 0.376 0.215 7.202 7.792
62 0.379 0.222 7.213 7.814
63 0.374 0.213 7.205 7.792
64 0.375 0.215 7.202 7.793
65 1.120 0.604 0.334 2.058
66 1.107 0.633 0.314 2.054
67 1.141 0.634 0.341 2.115
68 1.172 0.621 0.349 2.142
69 0.151 0.633 0.000 0.784
70 0.148 0.638 0.000 0.786
71 0.152 0.629 0.000 0.781
72 0.154 0.625 0.000 0.779
73 0.522 0.670 0.098 1.290
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tot 29.35 21.29 462.27 512.91
magnetization (x)
# of ion s p d tot
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1 0.000 0.000 -0.000 -0.000
2 -0.000 0.000 -0.000 -0.000
3 0.000 0.000 -0.000 -0.000
4 0.000 0.000 -0.000 -0.000
5 0.000 0.000 -0.000 -0.000
6 0.000 0.000 -0.000 -0.000
7 -0.000 0.000 -0.000 -0.000
8 -0.000 0.000 -0.000 -0.000
9 0.000 0.000 -0.000 -0.000
10 0.000 0.000 -0.000 -0.000
11 0.000 0.000 -0.000 -0.000
12 0.000 0.000 -0.000 -0.000
13 0.000 0.000 -0.000 -0.000
14 0.000 0.000 -0.000 -0.000
15 -0.000 0.000 -0.000 -0.000
16 -0.000 0.000 -0.000 -0.000
17 -0.000 0.000 -0.000 -0.000
18 -0.000 0.000 -0.000 -0.000
19 -0.000 0.000 -0.000 -0.000
20 -0.000 0.000 -0.000 -0.000
21 -0.000 0.000 -0.000 -0.000
22 -0.000 0.000 -0.000 -0.000
23 -0.000 0.000 -0.000 -0.000
24 -0.000 0.000 -0.000 -0.000
25 -0.000 0.000 -0.000 -0.000
26 -0.000 0.000 -0.000 -0.000
27 -0.000 0.000 -0.000 -0.000
28 -0.000 0.000 -0.000 -0.000
29 -0.000 0.000 -0.000 -0.000
30 -0.000 0.000 -0.000 -0.000
31 -0.000 0.000 -0.000 -0.000
32 -0.000 0.000 -0.000 -0.000
33 -0.000 0.000 -0.000 -0.000
34 -0.000 0.000 -0.000 -0.000
35 0.000 0.000 -0.000 -0.000
36 -0.000 0.000 -0.000 -0.000
37 0.000 0.000 -0.000 -0.000
38 -0.000 0.000 -0.000 -0.000
39 0.000 0.000 -0.000 -0.000
40 -0.000 0.000 -0.000 -0.000
41 0.000 0.000 -0.000 -0.000
42 -0.000 0.000 -0.000 -0.000
43 -0.000 0.000 -0.000 -0.000
44 0.000 0.000 -0.000 -0.000
45 -0.000 0.000 -0.000 -0.000
46 0.000 0.000 -0.000 -0.000
47 -0.000 0.000 -0.000 -0.000
48 0.000 0.000 -0.000 -0.000
49 -0.000 0.000 -0.000 -0.000
50 -0.000 0.000 -0.000 -0.000
51 -0.000 0.000 -0.000 -0.000
52 -0.000 0.000 -0.000 -0.000
53 -0.000 0.000 -0.000 -0.000
54 0.000 0.000 -0.000 -0.000
55 -0.000 0.000 -0.000 -0.000
56 -0.000 0.000 -0.000 -0.000
57 -0.000 0.000 -0.000 -0.000
58 -0.000 0.000 -0.000 -0.000
59 -0.000 0.000 -0.000 -0.000
60 -0.000 0.000 -0.000 -0.000
61 -0.000 0.000 -0.000 -0.000
62 0.000 0.000 -0.000 -0.000
63 -0.000 0.000 -0.000 -0.000
64 -0.000 0.000 -0.000 -0.000
65 0.000 -0.000 -0.000 0.000
66 0.000 0.000 -0.000 0.000
67 0.000 -0.000 -0.000 0.000
68 0.000 -0.000 -0.000 0.000
69 -0.000 -0.000 0.000 -0.000
70 -0.000 -0.000 0.000 -0.000
71 -0.000 -0.000 0.000 -0.000
72 -0.000 -0.000 0.000 -0.000
73 0.000 0.000 -0.000 0.000
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tot -0.00 0.00 -0.00 -0.00
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 6325.234
User time (sec): 5162.178
System time (sec): 1163.056
Elapsed time (sec): 6332.833
Maximum memory used (kb): 219332.
Average memory used (kb): N/A
Minor page faults: 252864
Major page faults: 4
Voluntary context switches: 3443