iterations/neb1_max2_image02_iter13_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.27 14:42:06
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 11 2.77 2 2.77 7 2.77 5 2.77 19 2.79 17 2.80
18 2.80
2 0.411 0.913 0.000- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80
21 2.81
3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.77 14 2.77 26 2.79 19 2.80
25 2.80
4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 8 2.77 3 2.77 2 2.77 26 2.79 23 2.80
32 2.80
5 0.911 0.413 0.001- 7 2.77 6 2.77 8 2.77 1 2.77 16 2.77 10 2.77 20 2.79 18 2.79
24 2.81
6 0.911 0.163 0.001- 4 2.77 9 2.77 5 2.77 8 2.77 7 2.77 13 2.77 29 2.79 24 2.80
32 2.81
7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 3 2.77 13 2.77 25 2.79 18 2.80
29 2.80
8 0.161 0.163 0.001- 16 2.77 15 2.77 2 2.77 5 2.77 6 2.77 4 2.77 23 2.79 24 2.80
22 2.81
9 0.911 0.913 0.001- 13 2.77 6 2.77 12 2.77 10 2.77 4 2.77 11 2.77 28 2.79 30 2.80
32 2.80
10 0.911 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 28 2.80 20 2.80
17 2.80
11 0.661 0.913 0.001- 2 2.77 10 2.77 15 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80
30 2.80
12 0.161 0.663 0.000- 9 2.77 4 2.77 10 2.77 16 2.77 3 2.77 14 2.78 26 2.80 28 2.80
27 2.80
13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 29 2.80 31 2.80
30 2.80
14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 16 2.77 3 2.77 12 2.78 27 2.79 25 2.79
31 2.81
15 0.411 0.163 0.001- 2 2.77 11 2.77 8 2.77 13 2.77 14 2.77 16 2.77 31 2.80 22 2.80
21 2.80
16 0.161 0.413 0.001- 8 2.77 15 2.77 5 2.77 14 2.77 12 2.77 10 2.78 27 2.79 20 2.79
22 2.81
17 0.744 0.746 0.080- 36 2.77 19 2.77 40 2.77 21 2.77 30 2.77 38 2.77 28 2.77 20 2.77
18 2.77 1 2.80 10 2.80 11 2.80
18 0.745 0.496 0.080- 41 2.75 36 2.76 20 2.77 25 2.77 17 2.77 24 2.77 29 2.77 44 2.78
19 2.78 5 2.79 7 2.80 1 2.80
19 0.495 0.746 0.080- 45 2.76 41 2.77 21 2.77 17 2.77 23 2.77 38 2.77 26 2.78 25 2.78
18 2.78 1 2.79 3 2.80 2 2.80
20 0.995 0.496 0.079- 34 2.75 18 2.77 24 2.77 36 2.77 28 2.77 17 2.77 27 2.77 22 2.77
35 2.78 5 2.79 16 2.79 10 2.80
21 0.495 0.996 0.080- 19 2.77 23 2.77 30 2.77 38 2.77 17 2.77 39 2.77 37 2.77 31 2.77
22 2.77 15 2.80 11 2.80 2 2.81
22 0.245 0.246 0.080- 33 2.76 27 2.76 35 2.76 31 2.77 39 2.77 23 2.77 24 2.77 21 2.77
20 2.77 15 2.80 8 2.81 16 2.81
23 0.245 0.996 0.080- 45 2.75 24 2.76 21 2.77 22 2.77 19 2.77 39 2.77 32 2.78 26 2.78
46 2.78 8 2.79 4 2.80 2 2.80
24 0.995 0.246 0.080- 44 2.76 35 2.76 23 2.76 20 2.77 22 2.77 46 2.77 18 2.77 29 2.78
32 2.78 8 2.80 6 2.80 5 2.81
25 0.495 0.496 0.079- 43 2.75 41 2.77 42 2.77 31 2.77 18 2.77 27 2.77 29 2.77 26 2.78
19 2.78 7 2.79 14 2.79 3 2.80
26 0.244 0.746 0.079- 43 2.75 45 2.76 32 2.77 28 2.77 27 2.77 25 2.78 19 2.78 47 2.78
23 2.78 4 2.79 3 2.79 12 2.80
27 0.245 0.496 0.079- 43 2.76 34 2.76 22 2.76 31 2.77 20 2.77 28 2.77 25 2.77 26 2.77
33 2.78 16 2.79 14 2.79 12 2.80
28 0.995 0.746 0.080- 34 2.76 20 2.77 32 2.77 40 2.77 26 2.77 17 2.77 30 2.77 27 2.77
47 2.78 9 2.79 10 2.80 12 2.80
29 0.745 0.245 0.080- 42 2.75 44 2.76 32 2.77 30 2.77 18 2.77 31 2.77 25 2.77 24 2.78
48 2.78 6 2.79 13 2.80 7 2.80
30 0.744 0.996 0.080- 40 2.76 21 2.77 37 2.77 31 2.77 29 2.77 17 2.77 28 2.77 48 2.77
32 2.77 9 2.80 13 2.80 11 2.80
31 0.495 0.246 0.080- 42 2.76 33 2.77 22 2.77 30 2.77 27 2.77 21 2.77 25 2.77 29 2.77
37 2.78 15 2.80 13 2.80 14 2.81
32 0.995 0.996 0.080- 47 2.76 48 2.77 26 2.77 46 2.77 29 2.77 28 2.77 30 2.77 23 2.78
24 2.78 9 2.80 4 2.80 6 2.81
33 0.329 0.329 0.158- 49 2.76 22 2.76 31 2.77 37 2.77 39 2.77 43 2.77 34 2.77 35 2.78
42 2.78 27 2.78 51 2.79 50 2.82
34 0.078 0.579 0.157- 20 2.75 28 2.76 27 2.76 35 2.77 36 2.77 33 2.77 40 2.78 47 2.78
43 2.78 53 2.79 55 2.80 51 2.80
35 0.078 0.329 0.158- 24 2.76 44 2.76 22 2.76 39 2.77 46 2.77 51 2.77 34 2.77 36 2.77
33 2.78 20 2.78 58 2.81 57 2.81
36 0.828 0.578 0.157- 18 2.76 41 2.76 17 2.77 20 2.77 34 2.77 35 2.77 44 2.77 38 2.78
55 2.78 40 2.78 64 2.81 58 2.81
37 0.578 0.079 0.158- 40 2.77 33 2.77 30 2.77 39 2.77 38 2.77 21 2.77 42 2.77 48 2.77
31 2.78 52 2.80 50 2.80 56 2.80
38 0.578 0.829 0.158- 21 2.77 41 2.77 17 2.77 37 2.77 45 2.77 40 2.77 19 2.77 39 2.77
36 2.78 64 2.80 61 2.80 56 2.81
39 0.328 0.079 0.158- 45 2.76 35 2.77 22 2.77 33 2.77 37 2.77 21 2.77 46 2.77 38 2.77
23 2.77 50 2.80 61 2.80 57 2.81
40 0.828 0.829 0.157- 30 2.76 48 2.77 37 2.77 17 2.77 28 2.77 47 2.77 38 2.77 55 2.78
34 2.78 36 2.78 54 2.81 56 2.81
41 0.579 0.579 0.157- 18 2.75 36 2.76 62 2.76 19 2.77 25 2.77 38 2.77 42 2.77 43 2.78
44 2.78 45 2.79 60 2.80 64 2.82
42 0.579 0.328 0.157- 29 2.75 31 2.76 48 2.77 44 2.77 25 2.77 37 2.77 41 2.77 33 2.78
49 2.78 43 2.78 60 2.80 52 2.82
43 0.328 0.579 0.157- 25 2.75 26 2.75 27 2.76 47 2.77 33 2.77 41 2.78 34 2.78 42 2.78
45 2.78 62 2.79 53 2.79 49 2.80
44 0.829 0.328 0.157- 46 2.76 24 2.76 35 2.76 29 2.76 48 2.77 42 2.77 36 2.77 18 2.78
41 2.78 60 2.78 58 2.80 59 2.81
45 0.327 0.831 0.157- 23 2.75 46 2.76 39 2.76 19 2.76 62 2.76 26 2.76 47 2.77 38 2.77
43 2.78 41 2.79 63 2.82 61 2.82
46 0.078 0.079 0.158- 45 2.76 44 2.76 32 2.77 35 2.77 48 2.77 39 2.77 47 2.77 24 2.77
23 2.78 57 2.80 63 2.80 59 2.81
47 0.078 0.829 0.158- 53 2.76 32 2.76 48 2.77 45 2.77 40 2.77 46 2.77 43 2.77 28 2.78
26 2.78 34 2.78 63 2.81 54 2.81
48 0.828 0.079 0.158- 42 2.77 44 2.77 40 2.77 32 2.77 47 2.77 46 2.77 30 2.77 37 2.77
29 2.78 52 2.80 59 2.80 54 2.80
49 0.412 0.411 0.235- 66 2.72 33 2.76 52 2.77 50 2.78 42 2.78 53 2.79 60 2.79 51 2.80
43 2.80 62 2.81
50 0.412 0.161 0.237- 61 2.75 56 2.76 57 2.77 49 2.78 52 2.78 51 2.79 39 2.80 37 2.80
33 2.82
51 0.160 0.412 0.236- 58 2.76 57 2.77 35 2.77 55 2.78 50 2.79 53 2.79 33 2.79 49 2.80
34 2.80
52 0.662 0.161 0.237- 54 2.76 56 2.77 59 2.77 49 2.77 50 2.78 60 2.78 48 2.80 37 2.80
42 2.82
53 0.161 0.663 0.235- 47 2.76 54 2.77 63 2.77 68 2.78 49 2.79 34 2.79 55 2.79 43 2.79
51 2.79 62 2.79
54 0.911 0.912 0.237- 52 2.76 59 2.77 53 2.77 56 2.77 55 2.77 63 2.78 48 2.80 40 2.81
47 2.81
55 0.910 0.663 0.236- 64 2.75 56 2.76 54 2.77 58 2.78 40 2.78 36 2.78 51 2.78 53 2.79
34 2.80
56 0.661 0.912 0.237- 55 2.76 50 2.76 61 2.77 52 2.77 64 2.77 54 2.77 37 2.80 38 2.81
40 2.81
57 0.161 0.161 0.237- 63 2.76 61 2.77 51 2.77 59 2.77 50 2.77 58 2.77 46 2.80 39 2.81
35 2.81
58 0.911 0.412 0.237- 60 2.75 51 2.76 59 2.77 64 2.77 57 2.77 55 2.78 44 2.80 35 2.81
36 2.81
59 0.912 0.161 0.237- 60 2.76 63 2.76 57 2.77 54 2.77 52 2.77 58 2.77 48 2.80 46 2.81
44 2.81
60 0.663 0.412 0.236- 58 2.75 59 2.76 64 2.77 44 2.78 52 2.78 49 2.79 42 2.80 41 2.80
62 2.80
61 0.411 0.913 0.237- 62 2.74 50 2.75 57 2.77 56 2.77 63 2.77 64 2.78 39 2.80 38 2.80
45 2.82
62 0.412 0.665 0.235- 66 2.20 61 2.74 64 2.75 45 2.76 63 2.76 41 2.76 43 2.79 53 2.79
60 2.80 49 2.81
63 0.161 0.913 0.237- 57 2.76 62 2.76 59 2.76 61 2.77 53 2.77 54 2.78 46 2.80 47 2.81
45 2.82
64 0.662 0.662 0.237- 55 2.75 62 2.75 56 2.77 60 2.77 58 2.77 61 2.78 38 2.80 36 2.81
41 2.82
65 0.542 0.401 0.322- 69 1.05 66 1.65
66 0.452 0.561 0.302- 69 0.95 65 1.65 62 2.20 49 2.72
67 0.250 0.503 0.328- 70 0.98 68 1.56
68 0.104 0.639 0.327- 70 0.97 67 1.56 53 2.78
69 0.447 0.496 0.322- 66 0.95 65 1.05
70 0.152 0.540 0.320- 68 0.97 67 0.98
71 0.603 0.371 0.377-
72 0.327 0.504 0.395-
73 0.474 0.426 0.405-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6660
direct lattice vectors reciprocal lattice vectors
11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000
0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550
length of vectors
11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660857050 0.663104220 0.000665110
0.411079530 0.913064620 0.000495040
0.411052230 0.663150900 0.000641200
0.160833650 0.913157980 0.000815100
0.910876550 0.412946890 0.000715720
0.911225390 0.162756830 0.001014550
0.661138670 0.412925840 0.000747840
0.161131870 0.163081700 0.000773830
0.910863990 0.913059910 0.000951370
0.910605010 0.663198760 0.000541850
0.660873420 0.912953990 0.000721230
0.160817970 0.663135820 0.000493710
0.661119450 0.162672660 0.000883070
0.411225210 0.412791620 0.000635110
0.411089900 0.162849230 0.000931590
0.161035900 0.412823870 0.000641510
0.744473630 0.745922510 0.079770910
0.744897710 0.495630480 0.079713710
0.494610750 0.746233770 0.079612200
0.994536920 0.495866310 0.079460420
0.494729480 0.995807880 0.079934130
0.245035660 0.246213080 0.080043950
0.244694930 0.996477020 0.079611350
0.995232960 0.245758710 0.079938020
0.494812980 0.495769930 0.079459900
0.244377990 0.745999530 0.079454530
0.244703060 0.495678100 0.079364030
0.994533800 0.745755710 0.079618480
0.745002390 0.245446180 0.079831470
0.744432500 0.995841550 0.080032510
0.494655820 0.245839810 0.079926660
0.994833100 0.995549180 0.080204960
0.328551570 0.328798500 0.157673860
0.077850270 0.578570570 0.156715470
0.078243820 0.328608410 0.157618380
0.828064230 0.578291240 0.157303740
0.578068910 0.078851340 0.157891640
0.578026880 0.828935520 0.157683540
0.327954010 0.079290240 0.157779580
0.827794910 0.829488370 0.157481180
0.578921300 0.578629980 0.157008980
0.579336560 0.328269490 0.157153450
0.328305790 0.579112990 0.156530100
0.829424170 0.327572200 0.157463370
0.327051550 0.830903350 0.156851130
0.078095890 0.079057300 0.157875340
0.078063210 0.829004040 0.157636870
0.828469660 0.078622880 0.157942510
0.412022140 0.411028040 0.235236220
0.411645860 0.160846940 0.237121430
0.159606810 0.411625340 0.235935640
0.661981990 0.161312940 0.236943860
0.161108260 0.662775230 0.235092590
0.911038220 0.912104040 0.237165740
0.909572910 0.662803070 0.235555640
0.661261560 0.912064420 0.237070820
0.161274750 0.161384210 0.237128310
0.911071530 0.411701030 0.236801570
0.911664340 0.161490610 0.237263020
0.663457090 0.411528430 0.235914290
0.411358070 0.912681510 0.236880490
0.411978040 0.664870250 0.234514690
0.161452500 0.912629010 0.236943340
0.661590040 0.662273780 0.236813580
0.541883450 0.400678360 0.321889730
0.451880080 0.560968460 0.301700270
0.249709180 0.503309820 0.327848190
0.104037340 0.638869980 0.326807810
0.447241210 0.496054450 0.321855940
0.151527140 0.539598760 0.319957510
0.603144880 0.370519720 0.376724690
0.327364790 0.504102360 0.395195720
0.473679720 0.425627710 0.405166110
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065515 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716666 0.034716666 0.034420550
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 -0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970586
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000
0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550
length of vectors
11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006552 -0.01735833 0.00000000 0.222
0.03006552 0.01735833 0.00000000 0.222
0.00000000 0.03471667 0.00000000 0.222
-0.03006552 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 -0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.66085705 0.66310422 0.00066511
0.41107953 0.91306462 0.00049504
0.41105223 0.66315090 0.00064120
0.16083365 0.91315798 0.00081510
0.91087655 0.41294689 0.00071572
0.91122539 0.16275683 0.00101455
0.66113867 0.41292584 0.00074784
0.16113187 0.16308170 0.00077383
0.91086399 0.91305991 0.00095137
0.91060501 0.66319876 0.00054185
0.66087342 0.91295399 0.00072123
0.16081797 0.66313582 0.00049371
0.66111945 0.16267266 0.00088307
0.41122521 0.41279162 0.00063511
0.41108990 0.16284923 0.00093159
0.16103590 0.41282387 0.00064151
0.74447363 0.74592251 0.07977091
0.74489771 0.49563048 0.07971371
0.49461075 0.74623377 0.07961220
0.99453692 0.49586631 0.07946042
0.49472948 0.99580788 0.07993413
0.24503566 0.24621308 0.08004395
0.24469493 0.99647702 0.07961135
0.99523296 0.24575871 0.07993802
0.49481298 0.49576993 0.07945990
0.24437799 0.74599953 0.07945453
0.24470306 0.49567810 0.07936403
0.99453380 0.74575571 0.07961848
0.74500239 0.24544618 0.07983147
0.74443250 0.99584155 0.08003251
0.49465582 0.24583981 0.07992666
0.99483310 0.99554918 0.08020496
0.32855157 0.32879850 0.15767386
0.07785027 0.57857057 0.15671547
0.07824382 0.32860841 0.15761838
0.82806423 0.57829124 0.15730374
0.57806891 0.07885134 0.15789164
0.57802688 0.82893552 0.15768354
0.32795401 0.07929024 0.15777958
0.82779491 0.82948837 0.15748118
0.57892130 0.57862998 0.15700898
0.57933656 0.32826949 0.15715345
0.32830579 0.57911299 0.15653010
0.82942417 0.32757220 0.15746337
0.32705155 0.83090335 0.15685113
0.07809589 0.07905730 0.15787534
0.07806321 0.82900404 0.15763687
0.82846966 0.07862288 0.15794251
0.41202214 0.41102804 0.23523622
0.41164586 0.16084694 0.23712143
0.15960681 0.41162534 0.23593564
0.66198199 0.16131294 0.23694386
0.16110826 0.66277523 0.23509259
0.91103822 0.91210404 0.23716574
0.90957291 0.66280307 0.23555564
0.66126156 0.91206442 0.23707082
0.16127475 0.16138421 0.23712831
0.91107153 0.41170103 0.23680157
0.91166434 0.16149061 0.23726302
0.66345709 0.41152843 0.23591429
0.41135807 0.91268151 0.23688049
0.41197804 0.66487025 0.23451469
0.16145250 0.91262901 0.23694334
0.66159004 0.66227378 0.23681358
0.54188345 0.40067836 0.32188973
0.45188008 0.56096846 0.30170027
0.24970918 0.50330982 0.32784819
0.10403734 0.63886998 0.32680781
0.44724121 0.49605445 0.32185594
0.15152714 0.53959876 0.31995751
0.60314488 0.37051972 0.37672469
0.32736479 0.50410236 0.39519572
0.47367972 0.42562771 0.40516611
position of ions in cartesian coordinates (Angst):
11.00274001 6.36681933 0.01932305
9.61912464 8.76682322 0.01438211
8.23343795 6.36726753 0.01862841
6.84519136 8.76771962 0.02368062
12.38794652 3.96492461 0.02079339
11.00489817 1.56271563 0.02947512
9.61901115 3.96472250 0.02172656
2.69048791 1.56583489 0.02248163
15.16015841 8.76677800 0.02763959
13.77219452 6.36772706 0.01574205
12.38795102 8.76576100 0.02095347
5.45903236 6.36712274 0.01434347
8.23153226 1.56190747 0.02565531
6.84750180 3.96343378 0.01845148
5.46045868 1.56360282 0.02706494
4.07385694 3.96374343 0.01863741
12.38888758 7.16200216 2.31753733
11.00610815 4.75881411 2.31587553
9.62040850 7.16499074 2.31292642
13.77514019 4.76107844 2.30851685
11.00522626 9.56128565 2.32227926
4.08155535 2.36402386 2.32546980
8.23682778 9.56771042 2.31290173
12.39639833 2.35966121 2.32239228
8.23421702 4.76015305 2.30850174
6.84480464 7.16274167 2.30834573
5.46076452 4.75927134 2.30571648
15.16035481 7.16040062 2.31310887
9.62038476 2.35666044 2.31929674
13.77384509 9.56160893 2.32513744
6.84699967 2.36043989 2.32206224
16.54839054 9.55880173 2.33014753
5.46529590 3.15697078 4.58080591
4.07039467 5.55516641 4.55296237
2.68910538 3.15514562 4.57919409
12.38639269 5.55248441 4.57005304
6.84610007 0.75709401 4.58713295
11.00368767 7.95905460 4.58108714
4.07553444 0.76130813 4.58387733
13.77590531 7.96436281 4.57520810
9.62604796 5.55573684 4.56148955
8.24279123 3.15189147 4.56568675
6.85017663 5.56037448 4.54757693
11.01162194 3.14519642 4.57469067
8.23205808 7.97794879 4.55690362
1.30409138 0.75907155 4.58665939
5.46102075 7.95971250 4.57973127
9.62100146 0.75490045 4.58861084
6.84656096 3.94650070 6.83417954
5.45552296 1.54437776 6.88894944
4.05136877 3.95223570 6.85449938
8.23355762 1.54885207 6.88379060
5.46025187 6.36366052 6.83000674
15.15679126 8.75760018 6.89023675
13.75855824 6.36392783 6.84345946
12.38732300 8.75721976 6.88747909
2.68266206 1.54953637 6.88914932
12.38320188 3.95296244 6.87965673
11.00274554 1.55055798 6.89306297
9.63696877 3.95130522 6.85387911
9.62008903 8.76314478 6.88194955
8.25323344 6.38377593 6.81321735
6.84912017 8.76264070 6.88377549
11.00626309 6.35884583 6.88000565
8.22894728 3.84712787 9.35167300
8.11964903 5.38615911 8.76512049
5.55857292 4.83254758 9.52478063
4.69499480 6.13413339 9.49455508
7.70837083 4.76288488 9.35069132
4.67120445 5.18097716 9.29553735
8.74096368 3.55755859 10.94476084
6.42392624 4.84015718 11.48138881
7.61108486 4.08667997 11.77105268
--------------------------------------------------------------------------------------------------------
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 4619 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8992
total energy-change (2. order) : 0.4225457E+04 (-0.2538416E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 239,
dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem
Tr[quadrupol] -14418.057442
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004063 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65635528
Ewald energy TEWEN = 353055.30008282
-Hartree energ DENC = -403541.61124606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.63239193
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00190440
eigenvalues EBANDS = 2470.67866047
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4225.45689706 eV
energy without entropy = 4225.45880146 energy(sigma->0) = 4225.45753186
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11008
total energy-change (2. order) :-0.4328578E+04 (-0.3926694E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 239,
dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem
Tr[quadrupol] -14418.057442
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004063 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65635528
Ewald energy TEWEN = 353055.30008282
-Hartree energ DENC = -403541.61124606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.63239193
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00027234
eigenvalues EBANDS = -1857.90125593
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -103.12084260 eV
energy without entropy = -103.12111494 energy(sigma->0) = -103.12093338
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10224
total energy-change (2. order) :-0.3231905E+03 (-0.3017466E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 239,
dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem
Tr[quadrupol] -14418.057442
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004063 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65635528
Ewald energy TEWEN = 353055.30008282
-Hartree energ DENC = -403541.61124606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.63239193
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00968191
eigenvalues EBANDS = -2181.10112554
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.31130264 eV
energy without entropy = -426.32098455 energy(sigma->0) = -426.31452994
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10648
total energy-change (2. order) :-0.8523210E+01 (-0.8419708E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 239,
dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem
Tr[quadrupol] -14418.057442
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004063 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65635528
Ewald energy TEWEN = 353055.30008282
-Hartree energ DENC = -403541.61124606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.63239193
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01076588
eigenvalues EBANDS = -2189.62541950
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.83451263 eV
energy without entropy = -434.84527851 energy(sigma->0) = -434.83810126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11176
total energy-change (2. order) :-0.3040918E+00 (-0.3033431E+00)
number of electron 674.0000009 magnetization 69.8674425
augmentation part 188.3112572 magnetization 53.6638030
DIPCOR: dipole corrections for dipol
direction 3 min pos 239,
dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem
Tr[quadrupol] -14418.057442
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004063 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99266E+01 rms(broyden)= 0.99261E+01
rms(prec ) = 0.10004E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65635528
Ewald energy TEWEN = 353055.30008282
-Hartree energ DENC = -403541.61124606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.63239193
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01068400
eigenvalues EBANDS = -2189.92942940
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.13860440 eV
energy without entropy = -435.14928841 energy(sigma->0) = -435.14216574
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9704
total energy-change (2. order) : 0.4549537E+02 (-0.1116389E+02)
number of electron 674.0000009 magnetization 67.3083365
augmentation part 199.5460301 magnetization 50.7932991
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.887646 electrons x Angstroem
Tr[quadrupol] -14404.901569
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.023051 eV
added-field ion interaction 10.114452 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73847E+01 rms(broyden)= 0.73840E+01
rms(prec ) = 0.79923E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8710
0.8710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.74369351
Ewald energy TEWEN = 353055.30008282
-Hartree energ DENC = -402700.06713687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.19464429
PAW double counting = 52045.30949150 -50337.27099462
entropy T*S EENTRO = 0.00364634
eigenvalues EBANDS = -2910.80729614
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.64323585 eV
energy without entropy = -389.64688219 energy(sigma->0) = -389.64445130
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11412
total energy-change (2. order) :-0.4409200E+03 (-0.4581345E+02)
number of electron 674.0000008 magnetization 65.8590833
augmentation part 181.6083830 magnetization 45.7166398
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -6.821118 electrons x Angstroem
Tr[quadrupol] -14425.760699
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.361193 eV
added-field ion interaction -77.724539 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15172E+02 rms(broyden)= 0.15171E+02
rms(prec ) = 0.20529E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5774
1.0185 0.1364
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1274.56656127
Ewald energy TEWEN = 353055.30008282
-Hartree energ DENC = -403509.72928502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.02328189
PAW double counting = 55668.25389459 -53990.45344944
entropy T*S EENTRO = -0.00715779
eigenvalues EBANDS = -2415.46780957
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -830.56324795 eV
energy without entropy = -830.55609016 energy(sigma->0) = -830.56086202
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9925
total energy-change (2. order) : 0.3380511E+03 (-0.1070107E+02)
number of electron 674.0000009 magnetization 62.8349944
augmentation part 194.8305588 magnetization 51.7316589
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 1.311490 electrons x Angstroem
Tr[quadrupol] -14422.692103
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.050320 eV
added-field ion interaction 30.596057 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91036E+01 rms(broyden)= 0.91033E+01
rms(prec ) = 0.10246E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6098
1.3561 0.3110 0.1623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1384.19802935
Ewald energy TEWEN = 353055.30008282
-Hartree energ DENC = -403348.47856357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.74690350
PAW double counting = 57535.92827409 -55881.89709189
entropy T*S EENTRO = 0.01201819
eigenvalues EBANDS = -2324.27246008
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -492.51217427 eV
energy without entropy = -492.52419246 energy(sigma->0) = -492.51618034
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10214
total energy-change (2. order) : 0.6678152E+02 (-0.7055113E+01)
number of electron 674.0000009 magnetization 59.7318670
augmentation part 200.0158832 magnetization 50.9172759
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.816609 electrons x Angstroem
Tr[quadrupol] -14400.173403
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019509 eV
added-field ion interaction -23.923796 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62216E+01 rms(broyden)= 0.62212E+01
rms(prec ) = 0.85102E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7218
1.7333 0.6923 0.3406 0.1207
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.70898772
Ewald energy TEWEN = 353055.30008282
-Hartree energ DENC = -402636.89738602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.30764315
PAW double counting = 60431.96044686 -58809.80204547
entropy T*S EENTRO = 0.00329464
eigenvalues EBANDS = -2888.26231586
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.73065883 eV
energy without entropy = -425.73395348 energy(sigma->0) = -425.73175705
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10292
total energy-change (2. order) : 0.5469913E+02 (-0.3817932E+01)
number of electron 674.0000009 magnetization 57.5568837
augmentation part 199.9355807 magnetization 41.7744052
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -2.004477 electrons x Angstroem
Tr[quadrupol] -14428.177592
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.117547 eV
added-field ion interaction -70.685456 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31785E+01 rms(broyden)= 0.31782E+01
rms(prec ) = 0.43701E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7167
1.8244 0.6576 0.6576 0.3207 0.1233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1282.84928930
Ewald energy TEWEN = 353055.30008282
-Hartree energ DENC = -403335.84461291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 379.27181607
PAW double counting = 61173.83024842 -59546.45447364
entropy T*S EENTRO = -0.00053189
eigenvalues EBANDS = -2098.93398030
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.03152881 eV
energy without entropy = -371.03099691 energy(sigma->0) = -371.03135151
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10436
total energy-change (2. order) :-0.1262019E+02 (-0.1830364E+01)
number of electron 674.0000009 magnetization 56.0036364
augmentation part 200.8848897 magnetization 40.2268128
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.016836 electrons x Angstroem
Tr[quadrupol] -14431.727505
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000008 eV
added-field ion interaction -0.593702 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41764E+01 rms(broyden)= 0.41756E+01
rms(prec ) = 0.55898E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7258
2.1961 0.7334 0.5044 0.5044 0.2925 0.1237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.05858180
Ewald energy TEWEN = 353055.30008282
-Hartree energ DENC = -403330.59057180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.77440092
PAW double counting = 61764.99506891 -60141.94878992
entropy T*S EENTRO = -0.02047113
eigenvalues EBANDS = -2178.17064917
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.65171425 eV
energy without entropy = -383.63124312 energy(sigma->0) = -383.64489054
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9934
total energy-change (2. order) : 0.1336552E+02 (-0.5069352E+00)
number of electron 674.0000009 magnetization 54.9436670
augmentation part 200.9351451 magnetization 40.3245266
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.014475 electrons x Angstroem
Tr[quadrupol] -14426.472298
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000006 eV
added-field ion interaction 0.467254 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21647E+01 rms(broyden)= 0.21646E+01
rms(prec ) = 0.25531E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6772
2.0659 0.5303 0.5303 0.6046 0.6046 0.1236 0.2808
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.11954000
Ewald energy TEWEN = 353055.30008282
-Hartree energ DENC = -403243.91247256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.19648651
PAW double counting = 62424.14574702 -60808.73438365
entropy T*S EENTRO = -0.00893736
eigenvalues EBANDS = -2244.34289122
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -370.28619512 eV
energy without entropy = -370.27725776 energy(sigma->0) = -370.28321600
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10195
total energy-change (2. order) : 0.7452899E+00 (-0.1356940E+00)
number of electron 674.0000009 magnetization 53.9834263
augmentation part 201.0494951 magnetization 38.1972793
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.190523 electrons x Angstroem
Tr[quadrupol] -14423.682386
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001062 eV
added-field ion interaction 7.855457 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15651E+01 rms(broyden)= 0.15651E+01
rms(prec ) = 0.18604E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6452
2.0605 0.6515 0.6515 0.5000 0.5000 0.1237 0.2800 0.3948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.50668746
Ewald energy TEWEN = 353055.30008282
-Hartree energ DENC = -403173.25224833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.90961959
PAW double counting = 62183.23421746 -60565.03894203
entropy T*S EENTRO = -0.01441585
eigenvalues EBANDS = -2324.13653965
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.54090521 eV
energy without entropy = -369.52648937 energy(sigma->0) = -369.53609993
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10305
total energy-change (2. order) :-0.3859330E+01 (-0.1264769E+00)
number of electron 674.0000009 magnetization 50.7740485
augmentation part 200.9750900 magnetization 35.0412351
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.258273 electrons x Angstroem
Tr[quadrupol] -14421.365360
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001951 eV
added-field ion interaction 9.878292 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14275E+01 rms(broyden)= 0.14274E+01
rms(prec ) = 0.16017E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7002
2.1294 1.0034 1.0034 0.6100 0.4692 0.4692 0.1237 0.2865 0.2069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.52863272
Ewald energy TEWEN = 353055.30008282
-Hartree energ DENC = -403128.86621520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.65301566
PAW double counting = 62155.35103578 -60536.52145210
entropy T*S EENTRO = -0.01200551
eigenvalues EBANDS = -2371.78396282
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.40023533 eV
energy without entropy = -373.38822982 energy(sigma->0) = -373.39623349
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11764
total energy-change (2. order) :-0.1003205E+02 (-0.3469317E+00)
number of electron 674.0000009 magnetization 48.3053264
augmentation part 201.0187095 magnetization 32.9972044
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.308649 electrons x Angstroem
Tr[quadrupol] -14415.620342
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002787 eV
added-field ion interaction 19.172188 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15226E+01 rms(broyden)= 0.15224E+01
rms(prec ) = 0.18710E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7342
2.2155 1.1301 1.1301 0.7349 0.5349 0.5349 0.4609 0.1236 0.2757 0.2010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.82169330
Ewald energy TEWEN = 353055.30008282
-Hartree energ DENC = -403019.25574228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.61335012
PAW double counting = 62298.31128166 -60680.25733600
entropy T*S EENTRO = -0.01201583
eigenvalues EBANDS = -2492.90422952
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43228241 eV
energy without entropy = -383.42026658 energy(sigma->0) = -383.42827713
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10926
total energy-change (2. order) :-0.5217460E+01 (-0.1927490E+00)
number of electron 674.0000009 magnetization 46.9712162
augmentation part 200.5762213 magnetization 31.8621401
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.215065 electrons x Angstroem
Tr[quadrupol] -14416.415521
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001353 eV
added-field ion interaction 15.284083 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14978E+01 rms(broyden)= 0.14977E+01
rms(prec ) = 0.19217E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7213
2.1984 1.1078 1.1078 0.8909 0.5904 0.5904 0.4213 0.4213 0.1236 0.2843
0.1984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.93502208
Ewald energy TEWEN = 353055.30008282
-Hartree energ DENC = -403067.72113826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.81919200
PAW double counting = 62290.87471651 -60670.83429309
entropy T*S EENTRO = -0.00716966
eigenvalues EBANDS = -2444.96678799
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.64974227 eV
energy without entropy = -388.64257261 energy(sigma->0) = -388.64735238
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10438
total energy-change (2. order) :-0.6727354E+00 (-0.8099773E-01)
number of electron 674.0000009 magnetization 44.9062844
augmentation part 200.3385092 magnetization 29.8523949
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.167531 electrons x Angstroem
Tr[quadrupol] -14417.819171
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000821 eV
added-field ion interaction 11.406162 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11316E+01 rms(broyden)= 0.11316E+01
rms(prec ) = 0.14407E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7294
2.1663 1.4815 1.0662 0.8385 0.6942 0.6942 0.4818 0.4818 0.1236 0.2839
0.2449 0.1960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.05763352
Ewald energy TEWEN = 353055.30008282
-Hartree energ DENC = -403112.14060888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.30491206
PAW double counting = 62238.07618743 -60616.82098297
entropy T*S EENTRO = -0.00847665
eigenvalues EBANDS = -2398.04185833
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.32247768 eV
energy without entropy = -389.31400103 energy(sigma->0) = -389.31965213
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11056
total energy-change (2. order) :-0.2952620E+01 (-0.9701824E-01)
number of electron 674.0000009 magnetization 43.2719892
augmentation part 200.2251002 magnetization 29.1095831
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.136144 electrons x Angstroem
Tr[quadrupol] -14418.816889
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000542 eV
added-field ion interaction 8.862967 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81753E+00 rms(broyden)= 0.81751E+00
rms(prec ) = 0.98512E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7324
2.2661 1.7975 1.0696 0.7425 0.7425 0.7502 0.4816 0.4816 0.1236 0.3559
0.2787 0.2368 0.1942
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.51471715
Ewald energy TEWEN = 353055.30008282
-Hartree energ DENC = -403137.04422653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.88885461
PAW double counting = 62173.62842366 -60551.80917731
entropy T*S EENTRO = -0.00701896
eigenvalues EBANDS = -2371.69738650
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.27509774 eV
energy without entropy = -392.26807878 energy(sigma->0) = -392.27275809
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10476
total energy-change (2. order) :-0.2217626E+01 (-0.3929085E-01)
number of electron 674.0000009 magnetization 41.8835910
augmentation part 200.3308842 magnetization 28.4210530
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.179488 electrons x Angstroem
Tr[quadrupol] -14418.499575
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000943 eV
added-field ion interaction 11.149194 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71523E+00 rms(broyden)= 0.71522E+00
rms(prec ) = 0.83652E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7238
2.4063 1.7916 0.8034 0.8034 0.9478 0.8610 0.4955 0.4955 0.1236 0.3470
0.3470 0.2848 0.2303 0.1959
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.80054389
Ewald energy TEWEN = 353055.30008282
-Hartree energ DENC = -403121.75177794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.98964470
PAW double counting = 62123.19188880 -60501.49418826
entropy T*S EENTRO = -0.01196756
eigenvalues EBANDS = -2389.46758364
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.49272388 eV
energy without entropy = -394.48075632 energy(sigma->0) = -394.48873469
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10498
total energy-change (2. order) :-0.1684059E+01 (-0.2259272E-01)
number of electron 674.0000009 magnetization 39.5166082
augmentation part 200.4036706 magnetization 26.6286602
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.209402 electrons x Angstroem
Tr[quadrupol] -14418.109652
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001283 eV
added-field ion interaction 12.382536 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73557E+00 rms(broyden)= 0.73557E+00
rms(prec ) = 0.86586E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7385
2.4977 1.8948 0.9559 0.9559 0.8655 0.8655 0.5243 0.5243 0.4445 0.4445
0.1236 0.2884 0.2737 0.1944 0.2251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.03354523
Ewald energy TEWEN = 353055.30008282
-Hartree energ DENC = -403109.26054389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.66122687
PAW double counting = 62090.86889724 -60469.25913202
entropy T*S EENTRO = -0.01391650
eigenvalues EBANDS = -2403.45757606
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.17678300 eV
energy without entropy = -396.16286650 energy(sigma->0) = -396.17214417
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11581
total energy-change (2. order) :-0.1993983E+01 (-0.5007787E-01)
number of electron 674.0000009 magnetization 34.7982605
augmentation part 200.4534774 magnetization 22.8640781
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.223049 electrons x Angstroem
Tr[quadrupol] -14418.041370
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001455 eV
added-field ion interaction 13.189525 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73970E+00 rms(broyden)= 0.73969E+00
rms(prec ) = 0.86261E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8080
2.8498 2.2413 1.3355 1.3355 0.7415 0.7415 0.6445 0.6445 0.5024 0.5024
0.1236 0.3432 0.2809 0.2408 0.1948 0.2053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.84036214
Ewald energy TEWEN = 353055.30008282
-Hartree energ DENC = -403104.12974491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.28479637
PAW double counting = 62024.45801465 -60402.59178958
entropy T*S EENTRO = -0.01372088
eigenvalues EBANDS = -2410.26940008
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.17076615 eV
energy without entropy = -398.15704527 energy(sigma->0) = -398.16619252
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12993
total energy-change (2. order) :-0.3591668E+01 (-0.1522606E+00)
number of electron 674.0000009 magnetization 30.4283871
augmentation part 200.3802683 magnetization 20.0836636
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.173788 electrons x Angstroem
Tr[quadrupol] -14418.784495
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000884 eV
added-field ion interaction 8.721038 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64295E+00 rms(broyden)= 0.64294E+00
rms(prec ) = 0.72832E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8899
4.1435 2.2840 1.4851 1.4851 0.7686 0.7686 0.7044 0.6517 0.5017 0.5017
0.4680 0.1236 0.3258 0.2815 0.2373 0.1948 0.2035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.37244690
Ewald energy TEWEN = 353055.30008282
-Hartree energ DENC = -403123.53563504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.75561963
PAW double counting = 61897.02976452 -60274.16900719
entropy T*S EENTRO = -0.01641977
eigenvalues EBANDS = -2388.44991906
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.76243387 eV
energy without entropy = -401.74601410 energy(sigma->0) = -401.75696061
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12775
total energy-change (2. order) :-0.3601142E+01 (-0.1207269E+00)
number of electron 674.0000009 magnetization 26.8481544
augmentation part 200.2041752 magnetization 18.1381011
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.048527 electrons x Angstroem
Tr[quadrupol] -14420.392505
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000069 eV
added-field ion interaction 2.290381 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53595E+00 rms(broyden)= 0.53594E+00
rms(prec ) = 0.57977E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9338
5.0844 2.3152 1.5968 1.5968 0.7921 0.7921 0.7206 0.7206 0.5042 0.5042
0.4718 0.1236 0.3667 0.2807 0.3078 0.2349 0.1950 0.2012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.94260476
Ewald energy TEWEN = 353055.30008282
-Hartree energ DENC = -403160.19606324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.00568263
PAW double counting = 61801.90742776 -60178.21874867
entropy T*S EENTRO = -0.01704305
eigenvalues EBANDS = -2347.03815228
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.36357595 eV
energy without entropy = -405.34653291 energy(sigma->0) = -405.35789494
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12181
total energy-change (2. order) :-0.2885119E+01 (-0.7150271E-01)
number of electron 674.0000009 magnetization 24.1354241
augmentation part 200.0876720 magnetization 17.0093673
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.105417 electrons x Angstroem
Tr[quadrupol] -14422.004875
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000325 eV
added-field ion interaction -4.975491 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50604E+00 rms(broyden)= 0.50603E+00
rms(prec ) = 0.53557E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9433
5.6491 2.3865 1.6661 1.6661 0.8060 0.8060 0.7350 0.7350 0.5055 0.5055
0.4185 0.4185 0.1236 0.3412 0.2802 0.2419 0.2419 0.1945 0.2018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.67647623
Ewald energy TEWEN = 353055.30008282
-Hartree energ DENC = -403189.69749337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.64607335
PAW double counting = 61737.14771635 -60113.13883679
entropy T*S EENTRO = -0.02658466
eigenvalues EBANDS = -2311.10676216
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.24869492 eV
energy without entropy = -408.22211025 energy(sigma->0) = -408.23983336
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11570
total energy-change (2. order) :-0.1576238E+01 (-0.3208406E-01)
number of electron 674.0000009 magnetization 22.5713835
augmentation part 200.0411570 magnetization 16.7124145
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.220036 electrons x Angstroem
Tr[quadrupol] -14423.334470
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001416 eV
added-field ion interaction -8.415795 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49198E+00 rms(broyden)= 0.49197E+00
rms(prec ) = 0.50911E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9112
5.7861 2.4077 1.6821 1.6821 0.8086 0.8086 0.7339 0.7339 0.5057 0.5057
0.3805 0.3805 0.3633 0.1236 0.2785 0.2465 0.2465 0.1937 0.2038 0.1526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.23508092
Ewald energy TEWEN = 353055.30008282
-Hartree energ DENC = -403209.61150086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.32366908
PAW double counting = 61684.21166220 -60060.00253663
entropy T*S EENTRO = -0.02903909
eigenvalues EBANDS = -2288.20298510
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.82493336 eV
energy without entropy = -409.79589427 energy(sigma->0) = -409.81525366
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10829
total energy-change (2. order) :-0.7839461E+00 (-0.8895015E-02)
number of electron 674.0000009 magnetization 22.0816253
augmentation part 200.0265976 magnetization 17.0005069
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.288955 electrons x Angstroem
Tr[quadrupol] -14424.124177
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002443 eV
added-field ion interaction -10.189654 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49118E+00 rms(broyden)= 0.49118E+00
rms(prec ) = 0.50424E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8811
5.7143 2.3989 1.6706 1.6706 0.8089 0.8089 0.7370 0.7370 0.5057 0.5057
0.2358 0.4255 0.4255 0.1236 0.3593 0.2803 0.2803 0.2381 0.1940 0.2028
0.1796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.46019600
Ewald energy TEWEN = 353055.30008282
-Hartree energ DENC = -403220.17964631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.63402117
PAW double counting = 61656.18400257 -60031.87321676
entropy T*S EENTRO = -0.02856931
eigenvalues EBANDS = -2276.05638297
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.60887948 eV
energy without entropy = -410.58031017 energy(sigma->0) = -410.59935638
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10566
total energy-change (2. order) :-0.2351075E+00 (-0.1565665E-02)
number of electron 674.0000009 magnetization 22.5540632
augmentation part 200.0261981 magnetization 17.7358322
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.307363 electrons x Angstroem
Tr[quadrupol] -14424.408003
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002764 eV
added-field ion interaction -9.921724 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49324E+00 rms(broyden)= 0.49324E+00
rms(prec ) = 0.50544E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8836
5.5244 2.3949 1.6424 1.6424 1.0003 0.8124 0.8124 0.7439 0.7439 0.5060
0.5060 0.4832 0.4832 0.3828 0.1236 0.3098 0.2832 0.2527 0.2345 0.1951
0.2007 0.1614
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.72780456
Ewald energy TEWEN = 353055.30008282
-Hartree energ DENC = -403223.43943956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.41903410
PAW double counting = 61649.50514857 -60025.16987110
entropy T*S EENTRO = -0.02665783
eigenvalues EBANDS = -2273.11072189
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.84398701 eV
energy without entropy = -410.81732918 energy(sigma->0) = -410.83510106
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10117
total energy-change (2. order) : 0.2909256E-01 (-0.3894214E-03)
number of electron 674.0000009 magnetization 25.0595834
augmentation part 200.0300219 magnetization 19.9641607
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.289474 electrons x Angstroem
Tr[quadrupol] -14424.180766
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002451 eV
added-field ion interaction -9.344255 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48789E+00 rms(broyden)= 0.48789E+00
rms(prec ) = 0.50109E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9354
5.3499 2.2561 2.4500 1.6867 1.6867 0.8348 0.8348 0.7284 0.7284 0.6612
0.6612 0.5040 0.5040 0.4897 0.1236 0.3717 0.3143 0.2812 0.2520 0.2357
0.1948 0.2012 0.1640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.30558612
Ewald energy TEWEN = 353055.30008282
-Hartree energ DENC = -403219.78396458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.44050999
PAW double counting = 61653.34008045 -60029.02743693
entropy T*S EENTRO = -0.02883350
eigenvalues EBANDS = -2277.31155214
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.81489445 eV
energy without entropy = -410.78606095 energy(sigma->0) = -410.80528329
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14009
total energy-change (2. order) :-0.2565527E+00 (-0.7797600E-02)
number of electron 674.0000009 magnetization 29.3118020
augmentation part 200.1007980 magnetization 22.7544861
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.187001 electrons x Angstroem
Tr[quadrupol] -14423.023900
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001023 eV
added-field ion interaction -5.478470 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47198E+00 rms(broyden)= 0.47197E+00
rms(prec ) = 0.48545E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0792
6.1039 4.9655 2.4865 1.6696 1.6696 0.9850 0.9850 0.8059 0.8059 0.6463
0.6463 0.5051 0.5051 0.5689 0.4353 0.1236 0.3637 0.3040 0.2813 0.2506
0.2350 0.1948 0.2011 0.1635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.17279936
Ewald energy TEWEN = 353055.30008282
-Hartree energ DENC = -403192.56634492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.30242357
PAW double counting = 61662.57555178 -60038.41105629
entropy T*S EENTRO = -0.02685138
eigenvalues EBANDS = -2308.36868535
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.07144711 eV
energy without entropy = -411.04459573 energy(sigma->0) = -411.06249665
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16915
total energy-change (2. order) :-0.3602335E+00 (-0.4209708E-01)
number of electron 674.0000009 magnetization 33.0593561
augmentation part 200.2203099 magnetization 24.2152656
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.031772 electrons x Angstroem
Tr[quadrupol] -14421.000993
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000030 eV
added-field ion interaction 0.930797 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55738E+00 rms(broyden)= 0.55736E+00
rms(prec ) = 0.58648E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1227
6.7668 6.1652 2.4701 1.6220 1.6220 1.0669 1.0669 0.7963 0.7963 0.6548
0.6548 0.5054 0.5054 0.5581 0.4379 0.1236 0.3682 0.3124 0.2799 0.2664
0.1948 0.2011 0.2338 0.2338 0.1634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.58306046
Ewald energy TEWEN = 353055.30008282
-Hartree energ DENC = -403140.54358397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.65279049
PAW double counting = 61668.00636404 -60044.00827949
entropy T*S EENTRO = -0.01294571
eigenvalues EBANDS = -2367.35980257
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.43168061 eV
energy without entropy = -411.41873490 energy(sigma->0) = -411.42736537
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15203
total energy-change (2. order) : 0.2583853E+00 (-0.1266186E-01)
number of electron 674.0000009 magnetization 29.1455810
augmentation part 200.2425697 magnetization 19.1407868
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.199468 electrons x Angstroem
Tr[quadrupol] -14419.276951
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001164 eV
added-field ion interaction 5.843703 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67702E+00 rms(broyden)= 0.67701E+00
rms(prec ) = 0.73099E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0510
6.6411 5.2435 2.4390 1.6476 1.6476 1.0458 1.0458 0.8006 0.8006 0.6531
0.6531 0.5053 0.5053 0.5684 0.4697 0.2730 0.3693 0.1236 0.3125 0.2805
0.2663 0.2357 0.2392 0.1948 0.2011 0.1634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.49483118
Ewald energy TEWEN = 353055.30008282
-Hartree energ DENC = -403107.84928859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.42943391
PAW double counting = 61706.13344720 -60082.25648016
entropy T*S EENTRO = -0.00851628
eigenvalues EBANDS = -2405.36743868
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.17329529 eV
energy without entropy = -411.16477901 energy(sigma->0) = -411.17045653
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14136
total energy-change (2. order) :-0.4953133E+00 (-0.8541973E-02)
number of electron 674.0000009 magnetization 20.0978743
augmentation part 200.2316147 magnetization 11.1144335
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.040198 electrons x Angstroem
Tr[quadrupol] -14421.149189
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000047 eV
added-field ion interaction 1.177647 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58993E+00 rms(broyden)= 0.58993E+00
rms(prec ) = 0.64475E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0161
8.0992 2.3283 1.9003 1.9003 1.7260 1.7260 1.0387 1.0387 0.8033 0.8033
0.6532 0.6532 0.5053 0.5053 0.5956 0.4613 0.1236 0.3768 0.3453 0.2941
0.2840 0.1948 0.2011 0.2445 0.2353 0.2342 0.1634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.82989245
Ewald energy TEWEN = 353055.30008282
-Hartree energ DENC = -403140.14875668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.60636061
PAW double counting = 61670.35593093 -60046.42042924
entropy T*S EENTRO = -0.01236875
eigenvalues EBANDS = -2368.12995409
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.66860864 eV
energy without entropy = -411.65623989 energy(sigma->0) = -411.66448572
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16861
total energy-change (2. order) :-0.5133569E+00 (-0.4598380E-01)
number of electron 674.0000009 magnetization 12.0504860
augmentation part 200.1167027 magnetization 7.1699231
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.337694 electrons x Angstroem
Tr[quadrupol] -14425.738771
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003336 eV
added-field ion interaction -10.900817 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62540E+00 rms(broyden)= 0.62537E+00
rms(prec ) = 0.68568E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1363
10.8341 2.2783 2.2783 2.2586 1.8986 1.8986 1.1195 1.1195 0.8069 0.8069
0.6163 0.6163 0.5044 0.5044 0.5870 0.5370 0.5370 0.1236 0.3717 0.3174
0.2837 0.2776 0.2490 0.2350 0.1634 0.1948 0.2011 0.1981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.74813927
Ewald energy TEWEN = 353055.30008282
-Hartree energ DENC = -403221.17724491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.66654414
PAW double counting = 61619.56927266 -59995.68139372
entropy T*S EENTRO = -0.02383072
eigenvalues EBANDS = -2274.53416843
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.18196556 eV
energy without entropy = -412.15813484 energy(sigma->0) = -412.17402199
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16471
total energy-change (2. order) :-0.1120699E+01 (-0.3553422E-01)
number of electron 674.0000009 magnetization 11.4891758
augmentation part 199.6198681 magnetization 8.8115681
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.656284 electrons x Angstroem
Tr[quadrupol] -14429.566137
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012601 eV
added-field ion interaction -23.143058 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75732E+00 rms(broyden)= 0.75557E+00
rms(prec ) = 0.82497E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1081
11.0256 2.2754 2.2754 2.2811 1.9283 1.9283 1.1197 1.1197 0.8079 0.8079
0.6209 0.6209 0.5044 0.5044 0.5741 0.5320 0.5320 0.3732 0.1236 0.3184
0.2841 0.2796 0.2491 0.2350 0.1948 0.2010 0.1995 0.1634 0.0559
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.49663382
Ewald energy TEWEN = 353055.30008282
-Hartree energ DENC = -403286.24758752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.59886047
PAW double counting = 61574.12595378 -59950.27653851
entropy T*S EENTRO = 0.00249801
eigenvalues EBANDS = -2197.25320087
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.30266467 eV
energy without entropy = -413.30516269 energy(sigma->0) = -413.30349734
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11536
total energy-change (2. order) :-0.5502594E+00 (-0.1762986E-02)
number of electron 674.0000009 magnetization 11.2189582
augmentation part 199.6354964 magnetization 8.7264560
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.636615 electrons x Angstroem
Tr[quadrupol] -14428.553002
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011857 eV
added-field ion interaction -41.443705 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70011E+00 rms(broyden)= 0.70005E+00
rms(prec ) = 0.76501E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1078
11.4883 2.3084 2.3084 2.2547 1.9453 1.9453 1.1243 1.1243 0.8069 0.8069
0.6550 0.6550 0.5042 0.5042 0.5892 0.5029 0.5029 0.3030 0.3030 0.1236
0.3703 0.3163 0.2834 0.2736 0.2493 0.2350 0.2011 0.1948 0.1634 0.1910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1312.19673108
Ewald energy TEWEN = 353055.30008282
-Hartree energ DENC = -403281.21147386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.96568586
PAW double counting = 61569.78540298 -59945.96335838
entropy T*S EENTRO = 0.00303075
eigenvalues EBANDS = -2183.87965861
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.85292405 eV
energy without entropy = -413.85595480 energy(sigma->0) = -413.85393430
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10566
total energy-change (2. order) : 0.1086752E-01 (-0.3732512E-03)
number of electron 674.0000009 magnetization 3.7748697
augmentation part 199.9134435 magnetization 1.9253916
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.616548 electrons x Angstroem
Tr[quadrupol] -14427.920184
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011121 eV
added-field ion interaction -49.335126 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53256E+00 rms(broyden)= 0.53146E+00
rms(prec ) = 0.58041E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1717
14.4188 2.2115 2.2115 2.1508 2.0219 2.0219 1.1639 1.1639 0.8060 0.8060
0.6524 0.6524 0.6217 0.5039 0.5039 0.5491 0.5491 0.3712 0.1236 0.2230
0.2230 0.3278 0.2962 0.2803 0.2466 0.2458 0.2359 0.2011 0.1948 0.1634
0.1821
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1304.30604551
Ewald energy TEWEN = 353055.30008282
-Hartree energ DENC = -403275.62881357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.92383945
PAW double counting = 61570.57901377 -59946.81706412
entropy T*S EENTRO = 0.00112967
eigenvalues EBANDS = -2181.45692338
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.84205654 eV
energy without entropy = -413.84318621 energy(sigma->0) = -413.84243309
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16587
total energy-change (2. order) :-0.8980944E+00 (-0.1802106E-01)
number of electron 674.0000009 magnetization 5.0419540
augmentation part 199.2553774 magnetization 4.7216235
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.870364 electrons x Angstroem
Tr[quadrupol] -14430.254928
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.022162 eV
added-field ion interaction -72.241918 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83747E+00 rms(broyden)= 0.83533E+00
rms(prec ) = 0.98037E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1433
14.5276 2.2113 2.2113 2.1177 2.0771 2.0771 1.1392 1.1392 0.8080 0.8080
0.6587 0.6587 0.5037 0.5037 0.5988 0.5384 0.5384 0.1264 0.3715 0.1236
0.2406 0.2406 0.3253 0.2982 0.2787 0.2503 0.2363 0.2363 0.2011 0.1948
0.1634 0.1817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1281.38821233
Ewald energy TEWEN = 353055.30008282
-Hartree energ DENC = -403324.54334463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.64032515
PAW double counting = 61529.41374734 -59905.94157691
entropy T*S EENTRO = 0.03670222
eigenvalues EBANDS = -2109.98493252
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.74015089 eV
energy without entropy = -414.77685311 energy(sigma->0) = -414.75238496
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12676
total energy-change (2. order) : 0.4097582E+00 (-0.4402328E-02)
number of electron 674.0000009 magnetization 4.9133998
augmentation part 199.2348317 magnetization 4.5494368
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.846878 electrons x Angstroem
Tr[quadrupol] -14429.892827
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.020982 eV
added-field ion interaction -72.819274 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85717E+00 rms(broyden)= 0.85709E+00
rms(prec ) = 0.10004E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1142
14.5557 2.2045 2.2045 2.1052 2.0842 2.0842 1.1360 1.1360 0.8080 0.8080
0.6581 0.6581 0.6016 0.5037 0.5037 0.5363 0.5363 0.1717 0.1717 0.3717
0.1236 0.2208 0.2208 0.3253 0.2984 0.2780 0.2512 0.2347 0.2347 0.1948
0.2011 0.1634 0.1817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1280.81203669
Ewald energy TEWEN = 353055.30008282
-Hartree energ DENC = -403321.18945760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.96442741
PAW double counting = 61550.28118715 -59926.79409962
entropy T*S EENTRO = 0.02990783
eigenvalues EBANDS = -2112.68511065
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.33039267 eV
energy without entropy = -414.36030050 energy(sigma->0) = -414.34036195
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10597
total energy-change (2. order) :-0.4700700E-02 (-0.1597362E-03)
number of electron 674.0000009 magnetization 4.6212497
augmentation part 199.2327371 magnetization 4.2724450
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.854517 electrons x Angstroem
Tr[quadrupol] -14429.968110
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.021362 eV
added-field ion interaction -73.476178 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85635E+00 rms(broyden)= 0.85635E+00
rms(prec ) = 0.10002E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1102
14.5059 2.2174 2.2174 2.1080 2.0647 2.0647 1.1378 1.1378 0.8079 0.8079
0.5007 0.5007 0.6637 0.6637 0.6144 0.5035 0.5035 0.5248 0.5248 0.3313
0.3313 0.3691 0.1236 0.3238 0.2920 0.2817 0.2435 0.2435 0.2360 0.1948
0.2011 0.1635 0.1755 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1280.15475167
Ewald energy TEWEN = 353055.30008282
-Hartree energ DENC = -403323.15831088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.01099632
PAW double counting = 61551.03783796 -59927.56721559
entropy T*S EENTRO = 0.03082622
eigenvalues EBANDS = -2110.09469520
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.33509337 eV
energy without entropy = -414.36591959 energy(sigma->0) = -414.34536878
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13435
total energy-change (2. order) :-0.1526435E+00 (-0.2707944E-02)
number of electron 674.0000009 magnetization 4.0267972
augmentation part 199.2432383 magnetization 3.7372607
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.870802 electrons x Angstroem
Tr[quadrupol] -14430.011332
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.022184 eV
added-field ion interaction -74.876438 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84771E+00 rms(broyden)= 0.84771E+00
rms(prec ) = 0.99203E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1375
15.1114 2.3346 2.3346 2.0678 2.0722 2.0722 1.1756 1.1756 0.7928 0.7928
0.8088 0.8088 0.6791 0.6791 0.6155 0.5030 0.5030 0.5506 0.5506 0.4529
0.4529 0.3735 0.3327 0.1236 0.3065 0.2812 0.2494 0.2494 0.2351 0.1909
0.1909 0.1634 0.2012 0.1948 0.1876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1278.75366997
Ewald energy TEWEN = 353055.30008282
-Hartree energ DENC = -403323.47418637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.93381283
PAW double counting = 61553.94849001 -59930.57363292
entropy T*S EENTRO = 0.03369154
eigenvalues EBANDS = -2108.36029805
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.48773684 eV
energy without entropy = -414.52142838 energy(sigma->0) = -414.49896736
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16970
total energy-change (2. order) :-0.6642288E-01 (-0.2362555E-01)
number of electron 674.0000009 magnetization 2.6857962
augmentation part 199.2730455 magnetization 2.5069754
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.916874 electrons x Angstroem
Tr[quadrupol] -14430.021181
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.024594 eV
added-field ion interaction -78.837996 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85096E+00 rms(broyden)= 0.85096E+00
rms(prec ) = 0.99266E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1861
17.1336 2.3720 2.3720 2.2571 2.2571 1.7159 1.2423 1.2423 0.8032 0.8032
0.8266 0.8266 0.7406 0.7406 0.6134 0.6134 0.5031 0.5031 0.5137 0.5137
0.5309 0.3826 0.3513 0.1236 0.3114 0.2764 0.2764 0.2489 0.2489 0.2350
0.2011 0.1948 0.1634 0.1873 0.1866 0.1866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1274.78970286
Ewald energy TEWEN = 353055.30008282
-Hartree energ DENC = -403319.58494663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.75269293
PAW double counting = 61566.36883728 -59943.31144983
entropy T*S EENTRO = 0.03838718
eigenvalues EBANDS = -2107.85809965
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.55415973 eV
energy without entropy = -414.59254691 energy(sigma->0) = -414.56695546
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16797
total energy-change (2. order) : 0.6924328E-01 (-0.1670638E-01)
number of electron 674.0000009 magnetization 1.7095029
augmentation part 199.6797167 magnetization 2.2913510
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.959286 electrons x Angstroem
Tr[quadrupol] -14430.354125
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.026922 eV
added-field ion interaction -79.622581 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47108E+00 rms(broyden)= 0.46825E+00
rms(prec ) = 0.54751E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2240
19.1321 2.3131 2.3131 2.3512 2.3512 1.6034 1.3035 1.3035 0.8074 0.8074
0.8503 0.8503 0.7641 0.7641 0.6138 0.6138 0.5237 0.5237 0.5039 0.5039
0.5321 0.4550 0.3832 0.1236 0.3176 0.3176 0.2813 0.2646 0.2419 0.2337
0.2251 0.1634 0.2010 0.1948 0.1860 0.1860 0.1844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1274.00278929
Ewald energy TEWEN = 353055.30008282
-Hartree energ DENC = -403318.99315579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.72048014
PAW double counting = 61584.26414547 -59961.56071476
entropy T*S EENTRO = 0.01682434
eigenvalues EBANDS = -2107.18600128
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.48491645 eV
energy without entropy = -414.50174078 energy(sigma->0) = -414.49052456
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15377
total energy-change (2. order) :-0.3750726E+00 (-0.5271620E-02)
number of electron 674.0000009 magnetization 1.4425757
augmentation part 199.6868804 magnetization 2.1193125
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.960501 electrons x Angstroem
Tr[quadrupol] -14430.396962
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.026990 eV
added-field ion interaction -76.857697 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43963E+00 rms(broyden)= 0.43951E+00
rms(prec ) = 0.51784E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2398
20.2042 2.2859 2.2859 2.3655 2.3655 1.7009 1.3493 1.3493 0.7964 0.7964
0.8738 0.8738 0.7742 0.7742 0.6843 0.6843 0.5675 0.5022 0.5022 0.4966
0.4966 0.4617 0.4617 0.3670 0.1236 0.3253 0.3064 0.2822 0.2508 0.2467
0.2346 0.1634 0.1969 0.1969 0.2012 0.1948 0.1852 0.1852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1276.76760505
Ewald energy TEWEN = 353055.30008282
-Hartree energ DENC = -403312.18201276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.27941140
PAW double counting = 61598.90738069 -59976.42103183
entropy T*S EENTRO = 0.01363140
eigenvalues EBANDS = -2116.47568916
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.85998909 eV
energy without entropy = -414.87362048 energy(sigma->0) = -414.86453289
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14130
total energy-change (2. order) :-0.4870093E-01 (-0.2003961E-02)
number of electron 674.0000009 magnetization 1.3600274
augmentation part 199.6926479 magnetization 2.0594375
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.936248 electrons x Angstroem
Tr[quadrupol] -14430.145237
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.025644 eV
added-field ion interaction -72.123593 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42821E+00 rms(broyden)= 0.42821E+00
rms(prec ) = 0.50397E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2494
20.7678 2.4456 2.4456 2.2673 2.2673 1.6410 1.4107 1.4107 1.0439 1.0439
0.7781 0.7781 0.8102 0.8102 0.7172 0.7172 0.5030 0.5030 0.4891 0.4891
0.5418 0.5418 0.5210 0.3803 0.3468 0.1236 0.3097 0.2825 0.2825 0.2489
0.2489 0.2347 0.1634 0.1935 0.1935 0.2013 0.1949 0.1917 0.1850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1281.50305492
Ewald energy TEWEN = 353055.30008282
-Hartree energ DENC = -403298.34914300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.08650330
PAW double counting = 61605.23496611 -59982.81350443
entropy T*S EENTRO = 0.01350082
eigenvalues EBANDS = -2134.83478388
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.90869002 eV
energy without entropy = -414.92219084 energy(sigma->0) = -414.91319029
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14907
total energy-change (2. order) : 0.1059319E+00 (-0.3439095E-02)
number of electron 674.0000009 magnetization 0.8005675
augmentation part 199.7094540 magnetization 1.4935248
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.877938 electrons x Angstroem
Tr[quadrupol] -14429.705373
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.022549 eV
added-field ion interaction -62.392754 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42325E+00 rms(broyden)= 0.42325E+00
rms(prec ) = 0.49464E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2604
21.4966 2.5409 2.5409 2.2340 2.2340 1.6247 1.4640 1.4640 1.1982 1.1982
0.7722 0.7722 0.8187 0.8187 0.7038 0.7038 0.5846 0.5846 0.5033 0.5033
0.5015 0.5015 0.4937 0.4257 0.3766 0.1236 0.3088 0.3088 0.2829 0.2829
0.2480 0.2480 0.2349 0.1634 0.1941 0.1941 0.2012 0.1948 0.1869 0.1849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1291.23698942
Ewald energy TEWEN = 353055.30008282
-Hartree energ DENC = -403272.75049497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.90515415
PAW double counting = 61617.55389053 -59995.28716480
entropy T*S EENTRO = 0.01370983
eigenvalues EBANDS = -2169.72555841
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.80275810 eV
energy without entropy = -414.81646793 energy(sigma->0) = -414.80732805
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15381
total energy-change (2. order) : 0.1651555E+00 (-0.5615098E-02)
number of electron 674.0000009 magnetization 0.4193158
augmentation part 199.7337101 magnetization 1.1518321
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.817555 electrons x Angstroem
Tr[quadrupol] -14429.252537
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019554 eV
added-field ion interaction -53.222963 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43162E+00 rms(broyden)= 0.43161E+00
rms(prec ) = 0.49821E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2763
22.2354 2.7052 2.7052 2.2199 2.2199 1.6706 1.6028 1.6028 1.1819 1.1819
0.7733 0.7733 0.8266 0.8266 0.7183 0.7183 0.6728 0.6728 0.5033 0.5033
0.5039 0.5039 0.5004 0.5004 0.3803 0.1236 0.3339 0.3147 0.2870 0.2870
0.2478 0.2478 0.2340 0.2301 0.1634 0.2012 0.1948 0.1933 0.1933 0.1849
0.1864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1300.40977520
Ewald energy TEWEN = 353055.30008282
-Hartree energ DENC = -403244.86883825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.73592498
PAW double counting = 61623.11588028 -60001.00203852
entropy T*S EENTRO = 0.01247341
eigenvalues EBANDS = -2206.29149584
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.63760260 eV
energy without entropy = -414.65007600 energy(sigma->0) = -414.64176040
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15602
total energy-change (2. order) : 0.3348393E+00 (-0.1551014E-01)
number of electron 674.0000009 magnetization 0.5017877
augmentation part 199.7727526 magnetization 1.2684052
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.736089 electrons x Angstroem
Tr[quadrupol] -14428.336365
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015851 eV
added-field ion interaction -43.527083 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44767E+00 rms(broyden)= 0.44767E+00
rms(prec ) = 0.50758E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2668
22.3959 2.7676 2.7676 2.2178 2.2178 1.8822 1.6742 1.6742 1.1272 1.1272
0.7740 0.7740 0.8291 0.8291 0.7263 0.7263 0.7027 0.7027 0.5033 0.5033
0.5030 0.5030 0.4989 0.4989 0.3743 0.3336 0.3336 0.1236 0.3097 0.2807
0.2654 0.2454 0.2355 0.2329 0.2329 0.1634 0.2011 0.1948 0.1916 0.1916
0.1856 0.1829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1310.10935798
Ewald energy TEWEN = 353055.30008282
-Hartree energ DENC = -403209.01220788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.59291172
PAW double counting = 61630.99473989 -60009.05619206
entropy T*S EENTRO = 0.01225802
eigenvalues EBANDS = -2251.19434710
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.30276327 eV
energy without entropy = -414.31502129 energy(sigma->0) = -414.30684928
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14868
total energy-change (2. order) : 0.2640544E+00 (-0.1236488E-01)
number of electron 674.0000009 magnetization 0.7297195
augmentation part 199.7972985 magnetization 1.4745300
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.641377 electrons x Angstroem
Tr[quadrupol] -14427.159811
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012035 eV
added-field ion interaction -36.012852 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44480E+00 rms(broyden)= 0.44479E+00
rms(prec ) = 0.50105E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2400
22.4188 2.7584 2.7584 2.2184 2.2184 1.8854 1.6648 1.6648 1.1281 1.1281
0.7740 0.7740 0.8289 0.8289 0.7276 0.7276 0.7039 0.7039 0.5033 0.5033
0.5027 0.5027 0.5010 0.5010 0.0945 0.3740 0.1236 0.3459 0.3338 0.3101
0.2797 0.2701 0.2441 0.2364 0.2337 0.2337 0.1634 0.2011 0.1948 0.1919
0.1919 0.1856 0.1832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.62740628
Ewald energy TEWEN = 353055.30008282
-Hartree energ DENC = -403175.32194458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.45164409
PAW double counting = 61635.91105707 -60014.00268344
entropy T*S EENTRO = 0.01256408
eigenvalues EBANDS = -2291.96746850
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.03870886 eV
energy without entropy = -414.05127294 energy(sigma->0) = -414.04289689
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11950
total energy-change (2. order) : 0.5899807E-01 (-0.7622993E-03)
number of electron 674.0000009 magnetization 0.4584978
augmentation part 199.8010021 magnetization 1.1683634
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.598735 electrons x Angstroem
Tr[quadrupol] -14426.681764
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010488 eV
added-field ion interaction -31.832085 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43309E+00 rms(broyden)= 0.43309E+00
rms(prec ) = 0.48934E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2570
22.6737 2.7811 2.7811 2.2112 2.2112 1.8443 1.8285 1.8285 1.0917 1.0917
0.7754 0.7754 0.8877 0.8877 0.8133 0.8133 0.6877 0.6877 0.6655 0.6655
0.5033 0.5033 0.5020 0.5020 0.5061 0.5061 0.3816 0.1236 0.3427 0.3119
0.3119 0.2804 0.2731 0.2437 0.2437 0.2334 0.2233 0.1634 0.2011 0.1948
0.1921 0.1921 0.1856 0.1834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.80972008
Ewald energy TEWEN = 353055.30008282
-Hartree energ DENC = -403162.06673555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.39747076
PAW double counting = 61640.77718242 -60018.86745172
entropy T*S EENTRO = 0.01309407
eigenvalues EBANDS = -2309.29370699
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.97971079 eV
energy without entropy = -413.99280486 energy(sigma->0) = -413.98407548
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14361
total energy-change (2. order) : 0.1657921E+00 (-0.5725438E-02)
number of electron 674.0000009 magnetization -0.0894160
augmentation part 199.8202325 magnetization 0.6366140
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.515667 electrons x Angstroem
Tr[quadrupol] -14425.650031
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007779 eV
added-field ion interaction -27.415740 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41112E+00 rms(broyden)= 0.41112E+00
rms(prec ) = 0.46561E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2916
22.7302 3.5511 2.0400 2.0400 2.3209 1.7136 1.7136 1.2687 1.2687 0.7258
0.7258 0.8577 0.8577 0.8059 0.8059 0.6406 0.6406 0.5792 0.5792 0.5669
0.4449 0.4449 0.1464 0.1464 0.3849 0.3800 0.3326 0.3076 0.3076 0.2611
0.2478 0.2478 0.2441 0.2345 0.1635 0.1734 0.1809 0.2009 0.1867 0.1947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.22877332
Ewald energy TEWEN = 353055.30008282
-Hartree energ DENC = -403135.84922067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.29431262
PAW double counting = 61645.97198019 -60024.04801616
entropy T*S EENTRO = 0.01270932
eigenvalues EBANDS = -2339.67517346
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.81391871 eV
energy without entropy = -413.82662803 energy(sigma->0) = -413.81815515
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17273
total energy-change (2. order) : 0.1143536E+01 (-0.9750660E-01)
number of electron 674.0000009 magnetization -0.3267694
augmentation part 200.2812744 magnetization -0.4882400
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.278866 electrons x Angstroem
Tr[quadrupol] -14422.725373
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002275 eV
added-field ion interaction -13.994058 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70562E+00 rms(broyden)= 0.70348E+00
rms(prec ) = 0.70594E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2619
22.8253 3.5411 2.0181 2.0181 2.2525 1.6278 1.6278 1.3952 1.3952 0.7326
0.7326 0.8300 0.8300 0.8506 0.8506 0.6382 0.6382 0.5739 0.5739 0.5736
0.4185 0.4185 0.0670 0.1535 0.1535 0.3636 0.3636 0.3313 0.3150 0.3150
0.1609 0.1609 0.2605 0.2350 0.2449 0.2449 0.2426 0.1813 0.2009 0.1871
0.1946
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.65595955
Ewald energy TEWEN = 353055.30008282
-Hartree energ DENC = -403053.95047839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.48739315
PAW double counting = 61679.86015070 -60058.31223382
entropy T*S EENTRO = -0.00048622
eigenvalues EBANDS = -2433.66140424
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.67038314 eV
energy without entropy = -412.66989691 energy(sigma->0) = -412.67022106
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13964
total energy-change (2. order) :-0.3673926E+00 (-0.6787889E-02)
number of electron 674.0000009 magnetization -0.2256221
augmentation part 200.2737592 magnetization -0.3148051
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.283937 electrons x Angstroem
Tr[quadrupol] -14422.845848
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002359 eV
added-field ion interaction -13.401361 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65751E+00 rms(broyden)= 0.65741E+00
rms(prec ) = 0.66015E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2433
22.7803 3.4020 2.0592 2.0592 2.3881 1.6153 1.6153 1.4427 1.4427 0.7222
0.7222 0.8734 0.8734 0.8019 0.8019 0.6379 0.6379 0.2843 0.2843 0.5693
0.5693 0.5539 0.4405 0.4405 0.0918 0.0918 0.3743 0.3743 0.3298 0.3050
0.2992 0.1634 0.1729 0.1810 0.1863 0.2009 0.1946 0.2614 0.2345 0.2491
0.2455 0.2455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.24857255
Ewald energy TEWEN = 353055.30008282
-Hartree energ DENC = -403054.75133151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.27498826
PAW double counting = 61682.14897613 -60060.63055879
entropy T*S EENTRO = -0.00105549
eigenvalues EBANDS = -2433.57808306
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.03777578 eV
energy without entropy = -413.03672029 energy(sigma->0) = -413.03742395
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13293
total energy-change (2. order) :-0.2365887E+00 (-0.9452139E-02)
number of electron 674.0000009 magnetization -0.3184126
augmentation part 200.2619349 magnetization -0.4033310
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.288579 electrons x Angstroem
Tr[quadrupol] -14422.854744
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002436 eV
added-field ion interaction -13.620438 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61467E+00 rms(broyden)= 0.61466E+00
rms(prec ) = 0.61692E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2367
23.2457 3.4536 2.1223 2.1223 1.8451 1.8451 1.3105 1.3105 1.2370 0.7059
0.7059 0.8916 0.8916 0.8713 0.8713 0.6779 0.6779 0.6182 0.6182 0.5599
0.5599 0.5194 0.5194 0.1304 0.1304 0.3966 0.3966 0.3727 0.3426 0.3002
0.3002 0.3039 0.1635 0.1727 0.1810 0.1863 0.1945 0.2009 0.2527 0.2527
0.2347 0.2444 0.2409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.02941783
Ewald energy TEWEN = 353055.30008282
-Hartree energ DENC = -403057.26155561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.25927881
PAW double counting = 61687.85111205 -60066.33020071
entropy T*S EENTRO = -0.00105671
eigenvalues EBANDS = -2431.07207626
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.27436447 eV
energy without entropy = -413.27330776 energy(sigma->0) = -413.27401223
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14344
total energy-change (2. order) :-0.4559722E+00 (-0.1820325E-01)
number of electron 674.0000009 magnetization -0.1794326
augmentation part 200.2524329 magnetization -0.2175393
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.333306 electrons x Angstroem
Tr[quadrupol] -14423.355413
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003250 eV
added-field ion interaction -15.731473 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57412E+00 rms(broyden)= 0.57412E+00
rms(prec ) = 0.57644E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2434
23.4288 3.4523 2.2826 2.2826 1.7145 1.7145 1.3227 1.3227 1.5686 1.1714
1.1714 0.6932 0.6932 0.8567 0.8567 0.7505 0.7505 0.6402 0.6402 0.4798
0.4798 0.5444 0.5444 0.4515 0.1476 0.1476 0.3932 0.2827 0.2827 0.3694
0.3388 0.3021 0.3021 0.1635 0.1724 0.1811 0.1870 0.1943 0.2010 0.2351
0.2522 0.2522 0.2437 0.2457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.91756988
Ewald energy TEWEN = 353055.30008282
-Hartree energ DENC = -403068.47714863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.04180918
PAW double counting = 61683.56681092 -60062.04699449
entropy T*S EENTRO = -0.00096889
eigenvalues EBANDS = -2417.98213073
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.73033664 eV
energy without entropy = -413.72936775 energy(sigma->0) = -413.73001367
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13717
total energy-change (2. order) :-0.3362411E+00 (-0.1009636E-01)
number of electron 674.0000009 magnetization 0.1489126
augmentation part 200.2408722 magnetization 0.0874767
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.353179 electrons x Angstroem
Tr[quadrupol] -14423.599570
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003649 eV
added-field ion interaction -16.669462 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54074E+00 rms(broyden)= 0.54074E+00
rms(prec ) = 0.54291E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9544
12.5877 2.0352 2.0352 1.9790 1.5164 1.5164 1.1593 1.1593 1.1594 1.1594
1.0928 0.8431 0.8431 0.5248 0.5248 0.6274 0.6274 0.4905 0.4905 0.5331
0.5331 0.0750 0.3730 0.3730 0.3696 0.2253 0.2253 0.3311 0.3164 0.2997
0.1636 0.1896 0.1837 0.1812 0.2014 0.2210 0.2438 0.2522 0.2546 0.2588
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.97918151
Ewald energy TEWEN = 353055.30008282
-Hartree energ DENC = -403075.00427120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.88517904
PAW double counting = 61681.28242668 -60059.73647464
entropy T*S EENTRO = -0.00109701
eigenvalues EBANDS = -2410.72223826
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.06657775 eV
energy without entropy = -414.06548074 energy(sigma->0) = -414.06621208
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14646
total energy-change (2. order) :-0.2276023E+00 (-0.1128982E-01)
number of electron 674.0000009 magnetization 0.1320249
augmentation part 200.2346583 magnetization 0.0069797
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.389461 electrons x Angstroem
Tr[quadrupol] -14424.071209
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004437 eV
added-field ion interaction -18.381914 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52763E+00 rms(broyden)= 0.52763E+00
rms(prec ) = 0.53240E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9686
12.7518 2.0451 2.0451 2.0845 1.2175 1.6366 1.6366 0.8107 1.4103 1.0378
1.0378 0.9586 0.9586 0.6586 0.6586 0.6732 0.6732 0.6230 0.4585 0.4585
0.5162 0.5162 0.5362 0.0669 0.1224 0.3757 0.3597 0.3295 0.3221 0.3035
0.2944 0.1632 0.1806 0.1806 0.1873 0.2014 0.2224 0.2584 0.2439 0.2485
0.2485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.26594152
Ewald energy TEWEN = 353055.30008282
-Hartree energ DENC = -403087.61327780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.80126497
PAW double counting = 61677.64999843 -60056.08402855
entropy T*S EENTRO = 0.00093180
eigenvalues EBANDS = -2396.56572652
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.29418000 eV
energy without entropy = -414.29511180 energy(sigma->0) = -414.29449060
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14499
total energy-change (2. order) :-0.3360519E+00 (-0.1334260E-01)
number of electron 674.0000009 magnetization 0.3675477
augmentation part 200.2202278 magnetization 0.2389987
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.413198 electrons x Angstroem
Tr[quadrupol] -14424.165884
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004995 eV
added-field ion interaction -19.502243 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47575E+00 rms(broyden)= 0.47575E+00
rms(prec ) = 0.47754E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9836
12.7516 2.2903 1.6734 1.6734 2.0479 2.0479 2.1131 1.1618 1.1618 0.5727
1.1774 1.1774 1.1179 0.6685 0.6685 0.6612 0.5648 0.5648 0.4547 0.4547
0.5493 0.5493 0.5277 0.0694 0.3982 0.3778 0.1366 0.3363 0.3298 0.3069
0.2960 0.2960 0.1631 0.1794 0.1810 0.1870 0.2013 0.2227 0.2614 0.2420
0.2490 0.2462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.14505438
Ewald energy TEWEN = 353055.30008282
-Hartree energ DENC = -403091.74629880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.62352507
PAW double counting = 61673.47601853 -60051.86527675
entropy T*S EENTRO = 0.00094975
eigenvalues EBANDS = -2391.51492022
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.63023191 eV
energy without entropy = -414.63118166 energy(sigma->0) = -414.63054850
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14842
total energy-change (2. order) :-0.2773198E+00 (-0.9523722E-02)
number of electron 674.0000009 magnetization 0.1171583
augmentation part 199.8461996 magnetization 0.8531818
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.464401 electrons x Angstroem
Tr[quadrupol] -14424.591304
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006310 eV
added-field ion interaction -21.918961 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35426E+00 rms(broyden)= 0.35056E+00
rms(prec ) = 0.41251E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9745
12.8869 2.2358 2.2578 2.0898 2.0898 1.6831 1.6831 1.1699 1.1699 1.2925
1.2925 0.5680 0.9188 0.6902 0.6902 0.6612 0.5512 0.5512 0.4668 0.4668
0.5600 0.5600 0.4719 0.0872 0.0872 0.4018 0.3681 0.3424 0.3424 0.3074
0.2998 0.2998 0.1631 0.1820 0.1820 0.1864 0.2022 0.2233 0.2246 0.2608
0.2376 0.2511 0.2447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.72702189
Ewald energy TEWEN = 353055.30008282
-Hartree energ DENC = -403103.38511865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.48018749
PAW double counting = 61667.79121368 -60046.16954588
entropy T*S EENTRO = 0.00998932
eigenvalues EBANDS = -2377.61201575
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.90755176 eV
energy without entropy = -414.91754108 energy(sigma->0) = -414.91088154
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13421
total energy-change (2. order) :-0.1767207E+00 (-0.1801438E-02)
number of electron 674.0000009 magnetization 0.3434899
augmentation part 200.2069487 magnetization 0.2494210
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.439198 electrons x Angstroem
Tr[quadrupol] -14424.189565
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005643 eV
added-field ion interaction -20.729391 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38961E+00 rms(broyden)= 0.38768E+00
rms(prec ) = 0.38841E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9579
12.7968 1.5837 2.3053 2.1071 2.1071 1.7305 1.7305 0.9699 1.1688 1.1688
1.3524 1.3524 0.8478 0.6883 0.6883 0.6640 0.6032 0.6032 0.4713 0.4713
0.5315 0.5315 0.3071 0.3071 0.4971 0.0702 0.3729 0.3729 0.3309 0.3309
0.1448 0.3023 0.3023 0.1613 0.1720 0.1814 0.1855 0.2009 0.2089 0.2267
0.2566 0.2437 0.2483 0.2483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.91725783
Ewald energy TEWEN = 353055.30008282
-Hartree energ DENC = -403093.19176843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.30946194
PAW double counting = 61668.40832014 -60046.80841182
entropy T*S EENTRO = -0.00009216
eigenvalues EBANDS = -2388.96975608
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.08427245 eV
energy without entropy = -415.08418029 energy(sigma->0) = -415.08424173
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13616
total energy-change (2. order) :-0.1663619E+00 (-0.2594919E-02)
number of electron 674.0000009 magnetization 0.6606325
augmentation part 200.1601306 magnetization 0.6266566
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.456992 electrons x Angstroem
Tr[quadrupol] -14424.293210
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006110 eV
added-field ion interaction -21.569255 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30632E+00 rms(broyden)= 0.30631E+00
rms(prec ) = 0.30707E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8628
8.0544 1.3761 1.3761 2.2387 2.2387 1.5488 1.5488 1.4593 1.4593 1.3152
1.3152 0.7501 0.7501 0.4881 0.4881 0.6093 0.6093 0.6079 0.4641 0.4641
0.5057 0.5057 0.0533 0.3629 0.3629 0.3373 0.3373 0.1515 0.1627 0.1798
0.1798 0.1849 0.2075 0.2989 0.2323 0.2695 0.2664 0.2623 0.2467 0.2449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.07692757
Ewald energy TEWEN = 353055.30008282
-Hartree energ DENC = -403097.26405290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.18395385
PAW double counting = 61669.37573390 -60047.77950690
entropy T*S EENTRO = -0.00248463
eigenvalues EBANDS = -2384.09192135
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.25063433 eV
energy without entropy = -415.24814970 energy(sigma->0) = -415.24980612
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13236
total energy-change (2. order) :-0.1417236E+00 (-0.1890415E-02)
number of electron 674.0000009 magnetization 0.5576031
augmentation part 200.2036712 magnetization 0.3468645
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.445347 electrons x Angstroem
Tr[quadrupol] -14424.076528
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005802 eV
added-field ion interaction -21.019637 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29921E+00 rms(broyden)= 0.29911E+00
rms(prec ) = 0.29989E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8777
8.6084 1.3897 1.3897 2.0835 2.0835 2.1710 2.1710 1.1803 1.1803 1.3695
1.3695 0.7788 0.7788 0.4799 0.4799 0.6338 0.6338 0.6084 0.4563 0.4563
0.5015 0.5015 0.0502 0.3964 0.3579 0.3579 0.2863 0.2863 0.3275 0.2967
0.1656 0.1756 0.1756 0.1767 0.1851 0.2042 0.2232 0.2649 0.2592 0.2475
0.2445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.62685349
Ewald energy TEWEN = 353055.30008282
-Hartree energ DENC = -403095.89404266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.11246817
PAW double counting = 61673.28080256 -60051.64389013
entropy T*S EENTRO = 0.00063187
eigenvalues EBANDS = -2386.12589741
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.39235798 eV
energy without entropy = -415.39298985 energy(sigma->0) = -415.39256860
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12455
total energy-change (2. order) :-0.4767459E-01 (-0.9001637E-03)
number of electron 674.0000009 magnetization 0.4982251
augmentation part 200.1997830 magnetization 0.3245703
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.460802 electrons x Angstroem
Tr[quadrupol] -14424.209839
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006212 eV
added-field ion interaction -21.749061 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25783E+00 rms(broyden)= 0.25782E+00
rms(prec ) = 0.25878E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8949
8.0113 2.7039 2.7039 2.2675 2.2675 1.4759 1.4759 1.2057 1.2057 1.2853
1.2853 0.7631 0.7631 0.5136 0.5136 0.6236 0.6236 0.6396 0.4668 0.4668
0.5531 0.5531 0.4637 0.4637 0.0576 0.1327 0.3713 0.3582 0.3307 0.3307
0.1630 0.1767 0.1861 0.1811 0.2041 0.3005 0.2288 0.2673 0.2594 0.2538
0.2450 0.2450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.89701951
Ewald energy TEWEN = 353055.30008282
-Hartree energ DENC = -403099.57964290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.08112603
PAW double counting = 61673.72320437 -60052.10004363
entropy T*S EENTRO = 0.00029618
eigenvalues EBANDS = -2381.71270825
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.44003257 eV
energy without entropy = -415.44032875 energy(sigma->0) = -415.44013129
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11829
total energy-change (2. order) :-0.7409461E-01 (-0.6546731E-03)
number of electron 674.0000009 magnetization 0.4668624
augmentation part 200.1950577 magnetization 0.3312389
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.449775 electrons x Angstroem
Tr[quadrupol] -14423.946171
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005918 eV
added-field ion interaction -21.228623 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20946E+00 rms(broyden)= 0.20946E+00
rms(prec ) = 0.21016E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9221
5.8910 5.8910 3.1579 2.1091 2.1091 1.4845 1.4845 1.2996 1.2996 1.2809
1.2809 0.8315 0.8315 0.4910 0.4910 0.7562 0.6288 0.6288 0.4790 0.4790
0.6323 0.5747 0.0583 0.4594 0.4594 0.1338 0.3772 0.1629 0.1769 0.1809
0.1862 0.2044 0.3547 0.3306 0.3306 0.3212 0.2995 0.2319 0.2656 0.2562
0.2562 0.2460 0.2457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.41775095
Ewald energy TEWEN = 353055.30008282
-Hartree energ DENC = -403094.28818518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.02621020
PAW double counting = 61675.04539100 -60053.43131528
entropy T*S EENTRO = -0.00141808
eigenvalues EBANDS = -2387.53327692
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.51412717 eV
energy without entropy = -415.51270909 energy(sigma->0) = -415.51365448
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12980
total energy-change (2. order) :-0.1016059E+00 (-0.8015148E-03)
number of electron 674.0000009 magnetization 0.1839693
augmentation part 200.1978598 magnetization 0.0702285
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.430853 electrons x Angstroem
Tr[quadrupol] -14423.456762
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005431 eV
added-field ion interaction -20.335540 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16594E+00 rms(broyden)= 0.16594E+00
rms(prec ) = 0.16658E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9523
6.7785 6.7785 2.9145 2.0511 2.0511 1.4290 1.4290 1.4045 1.4045 1.2375
1.2375 0.8645 0.8645 0.8548 0.5395 0.5395 0.6588 0.6588 0.6856 0.6508
0.4819 0.4819 0.0591 0.4505 0.4505 0.4204 0.1329 0.3617 0.3617 0.3312
0.3312 0.1631 0.1798 0.1798 0.1863 0.2997 0.2894 0.2128 0.2584 0.2547
0.2547 0.2406 0.2440 0.2440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.31132136
Ewald energy TEWEN = 353055.30008282
-Hartree energ DENC = -403084.08113071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.93126139
PAW double counting = 61678.82844448 -60057.23891335
entropy T*S EENTRO = -0.00132484
eigenvalues EBANDS = -2398.61610758
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.61573311 eV
energy without entropy = -415.61440827 energy(sigma->0) = -415.61529150
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12949
total energy-change (2. order) :-0.5580345E-01 (-0.5704853E-03)
number of electron 674.0000009 magnetization -0.2362051
augmentation part 200.2021327 magnetization -0.2833164
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.419634 electrons x Angstroem
Tr[quadrupol] -14423.081740
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005152 eV
added-field ion interaction -19.806026 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13215E+00 rms(broyden)= 0.13215E+00
rms(prec ) = 0.13304E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8820
4.9230 4.9230 2.9803 2.1745 1.3317 1.3317 1.5452 1.5452 1.2060 1.2060
0.7928 0.7928 0.8777 0.5522 0.5522 0.7636 0.7636 0.4792 0.4792 0.5542
0.5030 0.5030 0.0585 0.4514 0.1238 0.3790 0.3553 0.1670 0.1784 0.1816
0.1875 0.3240 0.2957 0.2957 0.2507 0.2507 0.2711 0.2354 0.2482 0.2467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.84111498
Ewald energy TEWEN = 353055.30008282
-Hartree energ DENC = -403075.69381235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.86292647
PAW double counting = 61679.45607666 -60057.89125676
entropy T*S EENTRO = -0.00138085
eigenvalues EBANDS = -2407.49592086
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.67153656 eV
energy without entropy = -415.67015571 energy(sigma->0) = -415.67107628
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13780
total energy-change (2. order) :-0.3898529E-01 (-0.7031066E-03)
number of electron 674.0000009 magnetization -0.3149642
augmentation part 200.2021269 magnetization -0.2701771
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.421927 electrons x Angstroem
Tr[quadrupol] -14422.181792
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005208 eV
added-field ion interaction -33.761926 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10428E+00 rms(broyden)= 0.10428E+00
rms(prec ) = 0.10589E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9208
5.8609 5.8609 2.4967 2.4967 1.3339 1.3339 1.4327 1.4327 1.5963 1.2175
0.8437 0.8437 0.8452 0.8452 0.8117 0.5034 0.5034 0.5162 0.5162 0.5535
0.5535 0.5621 0.0589 0.4305 0.1243 0.3904 0.3719 0.1669 0.1782 0.1816
0.1879 0.3244 0.2980 0.2980 0.2302 0.2597 0.2597 0.2630 0.2728 0.2496
0.2460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.88515845
Ewald energy TEWEN = 353055.30008282
-Hartree energ DENC = -403072.07046325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.80760589
PAW double counting = 61675.92381101 -60054.35328996
entropy T*S EENTRO = -0.00128140
eigenvalues EBANDS = -2397.15277872
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.71052185 eV
energy without entropy = -415.70924046 energy(sigma->0) = -415.71009472
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13361
total energy-change (2. order) :-0.7479696E-01 (-0.6356852E-03)
number of electron 674.0000009 magnetization -0.2202332
augmentation part 200.2010062 magnetization -0.1559289
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.411453 electrons x Angstroem
Tr[quadrupol] -14421.566927
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004953 eV
added-field ion interaction -35.379035 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73815E-01 rms(broyden)= 0.73814E-01
rms(prec ) = 0.74730E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9370
6.1219 6.1219 2.6606 2.6606 1.3274 1.3274 1.9429 1.3832 1.3832 1.2244
0.8556 0.8556 0.8594 0.8594 0.8339 0.5008 0.5008 0.5210 0.5210 0.5546
0.5546 0.5486 0.0588 0.4692 0.4354 0.1266 0.3791 0.3791 0.3256 0.1672
0.1783 0.1816 0.1877 0.3066 0.2893 0.2239 0.2556 0.2556 0.2724 0.2512
0.2460 0.2460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.26830494
Ewald energy TEWEN = 353055.30008282
-Hartree energ DENC = -403062.17265967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.72775196
PAW double counting = 61679.77131784 -60058.20462960
entropy T*S EENTRO = -0.00134476
eigenvalues EBANDS = -2405.42477566
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.78531881 eV
energy without entropy = -415.78397405 energy(sigma->0) = -415.78487056
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12481
total energy-change (2. order) :-0.6881947E-01 (-0.2550519E-03)
number of electron 674.0000009 magnetization 0.0795962
augmentation part 200.1978257 magnetization 0.1217978
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.417741 electrons x Angstroem
Tr[quadrupol] -14421.638045
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005105 eV
added-field ion interaction -32.180513 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73150E-01 rms(broyden)= 0.73149E-01
rms(prec ) = 0.73966E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9559
6.5357 6.5357 2.7684 2.7684 2.0048 1.2777 1.2777 1.3582 1.3582 1.1692
1.0097 0.8366 0.8366 0.8688 0.8688 0.8302 0.5220 0.5220 0.5224 0.5224
0.5470 0.5470 0.5550 0.0592 0.4333 0.4333 0.1269 0.3725 0.1678 0.3281
0.1785 0.1812 0.1899 0.1969 0.3119 0.2570 0.2570 0.2857 0.2857 0.2687
0.2355 0.2470 0.2470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.46667427
Ewald energy TEWEN = 353055.30008282
-Hartree energ DENC = -403060.91830727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.65301854
PAW double counting = 61679.99248277 -60058.41464637
entropy T*S EENTRO = -0.00150734
eigenvalues EBANDS = -2409.88256901
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.85413828 eV
energy without entropy = -415.85263094 energy(sigma->0) = -415.85363583
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14216
total energy-change (2. order) :-0.6826470E-01 (-0.1203837E-02)
number of electron 674.0000009 magnetization 0.2086235
augmentation part 200.1899730 magnetization 0.1892018
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.443767 electrons x Angstroem
Tr[quadrupol] -14422.033750
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005761 eV
added-field ion interaction -27.565237 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43505E-01 rms(broyden)= 0.43500E-01
rms(prec ) = 0.44192E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9658
6.9861 6.9861 2.7384 2.7384 2.0182 1.2204 1.2204 1.3401 1.3401 1.2097
1.2097 0.8363 0.8363 0.5989 0.5989 0.8556 0.8556 0.8338 0.4942 0.4942
0.5515 0.5515 0.5376 0.0530 0.4334 0.4334 0.3998 0.3998 0.1201 0.3271
0.1697 0.1784 0.1892 0.1892 0.1813 0.3043 0.2912 0.2248 0.2572 0.2572
0.2758 0.2666 0.2465 0.2465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.08129440
Ewald energy TEWEN = 353055.30008282
-Hartree energ DENC = -403065.74375835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57506079
PAW double counting = 61677.34082212 -60055.73583658
entropy T*S EENTRO = -0.00169979
eigenvalues EBANDS = -2409.68900172
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.92240298 eV
energy without entropy = -415.92070319 energy(sigma->0) = -415.92183638
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12433
total energy-change (2. order) :-0.3109180E-01 (-0.3294511E-03)
number of electron 674.0000009 magnetization 0.2746862
augmentation part 200.1867139 magnetization 0.2330660
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.453910 electrons x Angstroem
Tr[quadrupol] -14422.280909
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006028 eV
added-field ion interaction -24.132422 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27493E-01 rms(broyden)= 0.27492E-01
rms(prec ) = 0.28177E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8965
5.2476 5.2476 1.6548 1.6548 2.1192 2.1192 2.0503 1.4720 1.1200 1.1200
0.9466 0.9466 0.7606 0.7606 0.6830 0.4404 0.4404 0.5193 0.5193 0.5551
0.5551 0.5418 0.0441 0.3916 0.3393 0.3393 0.1333 0.3107 0.3107 0.2887
0.2706 0.2706 0.1895 0.1810 0.1819 0.1819 0.2078 0.2539 0.2464 0.2428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.51384325
Ewald energy TEWEN = 353055.30008282
-Hartree energ DENC = -403068.13050376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.54568888
PAW double counting = 61676.41788682 -60054.80001956
entropy T*S EENTRO = -0.00178930
eigenvalues EBANDS = -2410.74931724
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.95349478 eV
energy without entropy = -415.95170548 energy(sigma->0) = -415.95289835
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12541
total energy-change (2. order) :-0.2280675E-01 (-0.4723246E-03)
number of electron 674.0000009 magnetization 0.3660297
augmentation part 200.1842504 magnetization 0.3235023
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.459666 electrons x Angstroem
Tr[quadrupol] -14422.302029
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006181 eV
added-field ion interaction -23.066939 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29450E-01 rms(broyden)= 0.29449E-01
rms(prec ) = 0.30817E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9482
7.2439 5.0771 1.6626 1.6626 2.2097 2.2097 2.1551 1.8348 1.0924 1.0924
0.7933 0.7933 0.9183 0.9183 0.7597 0.6808 0.4279 0.4279 0.0431 0.5482
0.5482 0.4946 0.4946 0.4328 0.4328 0.3882 0.1293 0.3274 0.3274 0.1772
0.1772 0.1816 0.1892 0.1958 0.2987 0.2825 0.2699 0.2432 0.2432 0.2512
0.2418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.57917227
Ewald energy TEWEN = 353055.30008282
-Hartree energ DENC = -403068.29760435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.52188999
PAW double counting = 61677.28044144 -60055.65979637
entropy T*S EENTRO = -0.00169475
eigenvalues EBANDS = -2411.64942590
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.97630153 eV
energy without entropy = -415.97460678 energy(sigma->0) = -415.97573661
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13177
total energy-change (2. order) :-0.1905218E-01 (-0.4210642E-03)
number of electron 674.0000009 magnetization 0.2349541
augmentation part 200.1809560 magnetization 0.1805159
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.465775 electrons x Angstroem
Tr[quadrupol] -14422.356821
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006347 eV
added-field ion interaction -21.983818 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53535E-01 rms(broyden)= 0.53535E-01
rms(prec ) = 0.54068E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9681
8.9527 3.8586 2.4895 2.4895 1.7349 1.7349 2.2054 1.7763 1.1356 1.1356
0.7920 0.7920 0.9145 0.9145 0.7805 0.6885 0.4166 0.4166 0.5252 0.5252
0.0426 0.5584 0.5584 0.4956 0.4956 0.4258 0.1283 0.3308 0.3308 0.1689
0.1799 0.1816 0.1902 0.1944 0.2995 0.2836 0.2733 0.2663 0.2417 0.2417
0.2521 0.2435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.66212756
Ewald energy TEWEN = 353055.30008282
-Hartree energ DENC = -403069.22250321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.50112738
PAW double counting = 61677.74037389 -60056.11371773
entropy T*S EENTRO = -0.00180413
eigenvalues EBANDS = -2411.81167360
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.99535371 eV
energy without entropy = -415.99354957 energy(sigma->0) = -415.99475233
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11517
total energy-change (2. order) :-0.1447346E-01 (-0.1103931E-03)
number of electron 674.0000009 magnetization 0.1442428
augmentation part 200.1838197 magnetization 0.1158412
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.460933 electrons x Angstroem
Tr[quadrupol] -14422.310493
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006216 eV
added-field ion interaction -21.755266 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47978E-01 rms(broyden)= 0.47977E-01
rms(prec ) = 0.48069E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9705
9.2207 3.2628 3.2628 1.7398 1.7398 2.2749 2.2749 1.5341 1.2694 1.2694
0.7927 0.7927 0.9188 0.9188 0.8515 0.7007 0.7007 0.4169 0.4169 0.5211
0.5211 0.5709 0.5709 0.0422 0.4729 0.4729 0.4295 0.1319 0.3278 0.3278
0.1702 0.1782 0.1820 0.1893 0.1943 0.2997 0.2837 0.2737 0.2636 0.2471
0.2471 0.2296 0.2272
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.89081100
Ewald energy TEWEN = 353055.30008282
-Hartree energ DENC = -403067.74131246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.49286878
PAW double counting = 61677.69740544 -60056.07545448
entropy T*S EENTRO = -0.00177518
eigenvalues EBANDS = -2413.52308639
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.00982716 eV
energy without entropy = -416.00805198 energy(sigma->0) = -416.00923544
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12434
total energy-change (2. order) :-0.2267161E-01 (-0.2816377E-03)
number of electron 674.0000009 magnetization 0.0853766
augmentation part 200.1858816 magnetization 0.0681599
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.460208 electrons x Angstroem
Tr[quadrupol] -14422.313640
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006196 eV
added-field ion interaction -21.721058 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25939E-01 rms(broyden)= 0.25938E-01
rms(prec ) = 0.26091E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9759
9.2914 3.6359 3.6359 1.7407 1.7407 2.1386 2.1386 1.3854 1.3854 1.3769
0.7896 0.7896 0.9402 0.9402 0.8611 0.8611 0.6923 0.4176 0.4176 0.5171
0.5171 0.6069 0.5471 0.5471 0.0427 0.4550 0.4550 0.1324 0.3404 0.3162
0.3162 0.2607 0.2607 0.3013 0.2839 0.2507 0.2507 0.2433 0.1675 0.2017
0.1802 0.1821 0.1904 0.1925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.92503871
Ewald energy TEWEN = 353055.30008282
-Hartree energ DENC = -403067.25673427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.47703895
PAW double counting = 61677.48985043 -60055.87464298
entropy T*S EENTRO = -0.00176986
eigenvalues EBANDS = -2414.04199588
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.03249877 eV
energy without entropy = -416.03072891 energy(sigma->0) = -416.03190882
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 75) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10576
total energy-change (2. order) :-0.5966410E-02 (-0.5336212E-04)
number of electron 674.0000009 magnetization 0.0820376
augmentation part 200.1860292 magnetization 0.0733066
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.464093 electrons x Angstroem
Tr[quadrupol] -14422.359628
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006301 eV
added-field ion interaction -21.904431 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16371E-01 rms(broyden)= 0.16370E-01
rms(prec ) = 0.16524E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9333
8.1093 2.1630 2.1630 2.6428 2.2189 1.8561 1.8561 1.6281 1.2943 1.2943
1.0015 0.8376 0.8376 0.7245 0.7245 0.6157 0.6157 0.3066 0.3066 0.6244
0.0427 0.5090 0.5090 0.4484 0.1263 0.3852 0.3384 0.3235 0.3121 0.2879
0.2879 0.2908 0.2537 0.2454 0.2454 0.1668 0.1934 0.1798 0.1798 0.1838
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.74156077
Ewald energy TEWEN = 353055.30008282
-Hartree energ DENC = -403068.15237767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.47178217
PAW double counting = 61677.08845103 -60055.47530499
entropy T*S EENTRO = -0.00175513
eigenvalues EBANDS = -2412.96153751
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.03846518 eV
energy without entropy = -416.03671005 energy(sigma->0) = -416.03788014
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 76) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10361
total energy-change (2. order) :-0.1322918E-02 (-0.3705857E-04)
number of electron 674.0000009 magnetization 0.0764474
augmentation part 200.1843099 magnetization 0.0667163
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.476362 electrons x Angstroem
Tr[quadrupol] -14421.661893
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006639 eV
added-field ion interaction -38.117719 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18459E-01 rms(broyden)= 0.18458E-01
rms(prec ) = 0.18873E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9286
8.1150 2.1748 2.1748 2.7370 2.3107 1.8706 1.8706 1.6313 1.3017 1.3017
1.0001 0.8505 0.8505 0.7321 0.7321 0.6216 0.6216 0.6599 0.3063 0.3063
0.0440 0.5457 0.4844 0.4844 0.1245 0.3836 0.3836 0.3547 0.1663 0.1770
0.1802 0.1802 0.1943 0.2217 0.3235 0.3143 0.2484 0.2499 0.2649 0.2929
0.2867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.52793453
Ewald energy TEWEN = 353055.30008282
-Hartree energ DENC = -403070.38784028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.46514714
PAW double counting = 61675.52492985 -60053.90429508
entropy T*S EENTRO = -0.00182122
eigenvalues EBANDS = -2394.51455917
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.03978810 eV
energy without entropy = -416.03796688 energy(sigma->0) = -416.03918102
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 77) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8545
total energy-change (2. order) :-0.1264785E-02 (-0.6251233E-05)
number of electron 674.0000009 magnetization 0.0645721
augmentation part 200.1838198 magnetization 0.0551742
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.479291 electrons x Angstroem
Tr[quadrupol] -14421.414448
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006721 eV
added-field ion interaction -44.072185 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15342E-01 rms(broyden)= 0.15342E-01
rms(prec ) = 0.15428E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9323
8.2945 2.1746 2.1746 2.7309 2.3600 1.9332 1.9332 1.6850 1.2636 1.2636
1.0643 0.8825 0.8825 0.8813 0.8813 0.6587 0.6587 0.5821 0.5821 0.3211
0.3211 0.0426 0.4918 0.4918 0.4190 0.1244 0.3880 0.3456 0.3223 0.3180
0.1662 0.1764 0.1807 0.1807 0.1928 0.2234 0.2234 0.2919 0.2843 0.2641
0.2493 0.2493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1309.57338745
Ewald energy TEWEN = 353055.30008282
-Hartree energ DENC = -403071.41028247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.46382880
PAW double counting = 61675.25391823 -60053.63329244
entropy T*S EENTRO = -0.00180719
eigenvalues EBANDS = -2387.53752141
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.04105288 eV
energy without entropy = -416.03924570 energy(sigma->0) = -416.04045049
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 78) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8130
total energy-change (2. order) :-0.6644215E-03 (-0.4643343E-05)
number of electron 674.0000009 magnetization 0.0404317
augmentation part 200.1832080 magnetization 0.0338030
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.482377 electrons x Angstroem
Tr[quadrupol] -14421.374042
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006807 eV
added-field ion interaction -45.795189 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15499E-01 rms(broyden)= 0.15499E-01
rms(prec ) = 0.15549E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9417
8.7300 2.2586 2.2586 2.4984 2.3429 1.9945 1.9945 1.7569 1.4229 1.4229
1.1411 0.8609 0.8609 0.9010 0.8695 0.6250 0.6250 0.6660 0.6588 0.3151
0.3151 0.0403 0.5011 0.5011 0.4506 0.3970 0.1208 0.3509 0.3465 0.3142
0.3040 0.2869 0.2869 0.2588 0.2450 0.2450 0.2507 0.1933 0.1685 0.1812
0.1812 0.1754 0.1754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1307.85029657
Ewald energy TEWEN = 353055.30008282
-Hartree energ DENC = -403072.38737759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.46211224
PAW double counting = 61675.04856919 -60053.42750084
entropy T*S EENTRO = -0.00180556
eigenvalues EBANDS = -2384.83672746
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.04171730 eV
energy without entropy = -416.03991174 energy(sigma->0) = -416.04111545
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 79) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8496
total energy-change (2. order) :-0.1119216E-02 (-0.1841398E-04)
number of electron 674.0000009 magnetization 0.0224211
augmentation part 200.1836747 magnetization 0.0196152
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.481075 electrons x Angstroem
Tr[quadrupol] -14421.361344
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006771 eV
added-field ion interaction -45.671584 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10212E-01 rms(broyden)= 0.10211E-01
rms(prec ) = 0.10255E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9363
8.7311 2.2665 2.2665 2.4316 2.1217 2.1217 1.8539 1.8539 1.6097 1.5602
1.1310 0.9703 0.8606 0.8606 0.8252 0.6126 0.6126 0.6578 0.6578 0.3184
0.3184 0.0399 0.5073 0.5073 0.5105 0.4460 0.1236 0.3980 0.1672 0.1710
0.1939 0.1799 0.1799 0.1825 0.3455 0.3455 0.3428 0.3137 0.2469 0.2469
0.2503 0.2750 0.2938 0.2868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1307.97393777
Ewald energy TEWEN = 353055.30008282
-Hartree energ DENC = -403071.99633975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.46248141
PAW double counting = 61675.27349897 -60053.65326710
entropy T*S EENTRO = -0.00179747
eigenvalues EBANDS = -2385.35206649
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.04283652 eV
energy without entropy = -416.04103905 energy(sigma->0) = -416.04223736
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 80) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7799
total energy-change (2. order) :-0.3824414E-03 (-0.1034668E-04)
number of electron 674.0000009 magnetization 0.0058641
augmentation part 200.1840472 magnetization 0.0055064
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.480821 electrons x Angstroem
Tr[quadrupol] -14421.357684
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006764 eV
added-field ion interaction -45.647427 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59101E-02 rms(broyden)= 0.59099E-02
rms(prec ) = 0.59377E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8571
6.9603 2.6494 1.8091 1.8091 1.9070 1.9070 1.6091 1.4450 1.0416 1.0416
0.7430 0.7430 0.8367 0.8367 0.6622 0.6622 0.7164 0.7164 0.0352 0.5651
0.5475 0.1112 0.3407 0.3407 0.4025 0.3636 0.3468 0.3468 0.1673 0.1732
0.1767 0.2147 0.1905 0.1937 0.3180 0.2513 0.2545 0.2858 0.2858 0.2753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1307.99810233
Ewald energy TEWEN = 353055.30008282
-Hartree energ DENC = -403071.87033137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.46268513
PAW double counting = 61675.33622874 -60053.71673772
entropy T*S EENTRO = -0.00179699
eigenvalues EBANDS = -2385.50208521
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.04321896 eV
energy without entropy = -416.04142197 energy(sigma->0) = -416.04261996
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 81) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8012
total energy-change (2. order) : 0.1970606E-03 (-0.1444635E-04)
number of electron 674.0000009 magnetization 0.0054251
augmentation part 200.1847388 magnetization 0.0068471
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.480261 electrons x Angstroem
Tr[quadrupol] -14421.500685
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006748 eV
added-field ion interaction -42.728431 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18585E-02 rms(broyden)= 0.18576E-02
rms(prec ) = 0.20615E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8729
7.2339 2.7360 1.7855 1.7855 1.9704 1.9704 1.5953 1.5953 0.9331 0.9331
1.0498 1.0498 0.8749 0.8749 0.7731 0.7326 0.5831 0.5831 0.5962 0.5962
0.0350 0.5248 0.1050 0.3453 0.3453 0.3736 0.3533 0.3533 0.1669 0.2137
0.1731 0.1761 0.1900 0.1936 0.3257 0.3138 0.2502 0.2537 0.2746 0.2825
0.2865
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1310.91711407
Ewald energy TEWEN = 353055.30008282
-Hartree energ DENC = -403071.72234689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.46435235
PAW double counting = 61675.36995595 -60053.75122949
entropy T*S EENTRO = -0.00178716
eigenvalues EBANDS = -2388.56979685
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.04302190 eV
energy without entropy = -416.04123474 energy(sigma->0) = -416.04242618
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 82) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6258
total energy-change (2. order) :-0.9840036E-04 (-0.9671141E-06)
number of electron 674.0000009 magnetization 0.0037414
augmentation part 200.1845423 magnetization 0.0045187
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.481775 electrons x Angstroem
Tr[quadrupol] -14421.729005
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006790 eV
added-field ion interaction -38.550793 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97223E-03 rms(broyden)= 0.97141E-03
rms(prec ) = 0.11323E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8780
7.4615 2.7556 1.8179 1.8179 2.0519 2.0519 1.6266 1.4314 1.0207 1.0207
1.1026 1.1026 0.8901 0.8901 0.7994 0.7019 0.5995 0.5995 0.5939 0.5939
0.0307 0.4882 0.1016 0.4315 0.3655 0.3655 0.3768 0.3532 0.3532 0.1670
0.2144 0.1898 0.1932 0.1732 0.1756 0.3177 0.2501 0.2528 0.3077 0.2826
0.2826 0.2746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.09470952
Ewald energy TEWEN = 353055.30008282
-Hartree energ DENC = -403072.11108451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.46369230
PAW double counting = 61675.25821282 -60053.63932412
entropy T*S EENTRO = -0.00179452
eigenvalues EBANDS = -2392.35824794
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.04312030 eV
energy without entropy = -416.04132578 energy(sigma->0) = -416.04252213
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 83) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5611
total energy-change (2. order) :-0.7432425E-04 (-0.5899197E-06)
number of electron 674.0000009 magnetization 0.0031032
augmentation part 200.1846293 magnetization 0.0035207
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.482358 electrons x Angstroem
Tr[quadrupol] -14421.877060
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006807 eV
added-field ion interaction -35.719122 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10571E-02 rms(broyden)= 0.10565E-02
rms(prec ) = 0.12200E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8839
7.6737 2.7784 1.7628 1.7628 2.1816 2.1816 1.6382 1.0802 1.0802 1.3544
1.1189 1.1189 0.9427 0.8555 0.8555 0.7308 0.7308 0.5534 0.5534 0.6014
0.6014 0.0313 0.5321 0.1011 0.3630 0.3630 0.3744 0.3524 0.3524 0.1670
0.1734 0.1753 0.1876 0.1918 0.2168 0.3235 0.3159 0.2976 0.2501 0.2526
0.2763 0.2763 0.2782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.92636386
Ewald energy TEWEN = 353055.30008282
-Hartree energ DENC = -403072.21550462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.46377085
PAW double counting = 61675.23833610 -60053.61952849
entropy T*S EENTRO = -0.00179458
eigenvalues EBANDS = -2395.08555389
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.04319463 eV
energy without entropy = -416.04140005 energy(sigma->0) = -416.04259643
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 84) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5355
total energy-change (2. order) :-0.6929214E-04 (-0.2716791E-06)
number of electron 674.0000009 magnetization 0.0016922
augmentation part 200.1846517 magnetization 0.0019263
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.482047 electrons x Angstroem
Tr[quadrupol] -14422.905008
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006798 eV
added-field ion interaction -15.560551 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12727E-02 rms(broyden)= 0.12722E-02
rms(prec ) = 0.15589E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8874
7.6793 2.8884 1.7519 1.7519 2.2623 2.2623 1.7027 1.0803 1.0803 1.2641
1.2641 1.0758 1.0758 0.8917 0.8917 0.8118 0.7028 0.7028 0.5720 0.5720
0.0262 0.5419 0.4882 0.4882 0.0796 0.3604 0.3604 0.3668 0.3504 0.3504
0.1670 0.1740 0.1740 0.1869 0.1924 0.2164 0.3203 0.3113 0.2501 0.2523
0.2866 0.2658 0.2725 0.2813
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.08494369
Ewald energy TEWEN = 353055.30008282
-Hartree energ DENC = -403072.41378848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.46402476
PAW double counting = 61675.23753741 -60053.61897259
entropy T*S EENTRO = -0.00178964
eigenvalues EBANDS = -2415.04593519
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.04326392 eV
energy without entropy = -416.04147428 energy(sigma->0) = -416.04266737
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 85) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4076
total energy-change (2. order) :-0.1155837E-03 (-0.1196030E-06)
number of electron 674.0000009 magnetization 0.0007196
augmentation part 200.1846741 magnetization 0.0009808
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.482442 electrons x Angstroem
Tr[quadrupol] -14423.344726
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006809 eV
added-field ion interaction -6.936714 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13232E-02 rms(broyden)= 0.13228E-02
rms(prec ) = 0.14407E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9106
7.9994 2.8743 2.4747 1.5605 1.5605 1.6702 1.6702 1.6397 1.2345 0.9646
0.9646 0.9629 0.9098 0.9098 0.8038 0.6280 0.6280 0.0240 0.6372 0.5664
0.0841 0.4857 0.4857 0.3821 0.3821 0.1657 0.1735 0.1757 0.1966 0.1998
0.3479 0.3479 0.3475 0.2476 0.2534 0.2688 0.2789 0.2892 0.3094 0.3199
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.70876926
Ewald energy TEWEN = 353055.30008282
-Hartree energ DENC = -403072.43840227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.46406892
PAW double counting = 61675.26627348 -60053.64798021
entropy T*S EENTRO = -0.00179127
eigenvalues EBANDS = -2423.64503355
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.04337950 eV
energy without entropy = -416.04158823 energy(sigma->0) = -416.04278241
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 86) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4762
total energy-change (2. order) :-0.1362673E-03 (-0.1724483E-06)
number of electron 674.0000009 magnetization 0.0004334
augmentation part 200.1845813 magnetization 0.0007458
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.483986 electrons x Angstroem
Tr[quadrupol] -14423.574436
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006853 eV
added-field ion interaction -2.626794 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15171E-02 rms(broyden)= 0.15167E-02
rms(prec ) = 0.18961E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9131
8.1468 2.9041 2.4992 1.5439 1.5439 1.6546 1.6546 1.7184 1.5178 0.9203
0.9203 0.9691 0.9691 0.9256 0.7990 0.6807 0.6807 0.6056 0.5692 0.5692
0.0203 0.0741 0.4756 0.4093 0.4093 0.1679 0.1726 0.1762 0.1928 0.1980
0.3556 0.3556 0.3471 0.2449 0.3159 0.3159 0.2558 0.2688 0.2787 0.2892
0.3200
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.01864547
Ewald energy TEWEN = 353055.30008282
-Hartree energ DENC = -403072.63092347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.46407007
PAW double counting = 61675.25250049 -60053.63439950
entropy T*S EENTRO = -0.00179593
eigenvalues EBANDS = -2427.76232902
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.04351577 eV
energy without entropy = -416.04171983 energy(sigma->0) = -416.04291712
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 87) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4118
total energy-change (2. order) :-0.7116573E-04 (-0.1122004E-06)
number of electron 674.0000009 magnetization 0.0001602
augmentation part 200.1845011 magnetization 0.0004171
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.485347 electrons x Angstroem
Tr[quadrupol] -14423.584791
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006891 eV
added-field ion interaction -2.634180 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17294E-02 rms(broyden)= 0.17291E-02
rms(prec ) = 0.22891E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9215
8.4067 2.9242 2.5148 1.5288 1.5288 1.7124 1.7124 1.6537 1.6537 1.0994
1.0994 0.9027 0.9027 0.9219 0.7899 0.7899 0.7202 0.0203 0.6405 0.5384
0.5384 0.5642 0.0655 0.4642 0.4296 0.3582 0.3582 0.1686 0.1702 0.1763
0.1953 0.1953 0.3546 0.3471 0.2419 0.3259 0.3152 0.2566 0.2898 0.2705
0.2739 0.2806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.01122088
Ewald energy TEWEN = 353055.30008282
-Hartree energ DENC = -403072.82253430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.46415624
PAW double counting = 61675.24295199 -60053.62501125
entropy T*S EENTRO = -0.00179810
eigenvalues EBANDS = -2427.56328853
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.04358693 eV
energy without entropy = -416.04178883 energy(sigma->0) = -416.04298757
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 88) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3107
total energy-change (2. order) :-0.3439830E-04 (-0.4018041E-07)
number of electron 674.0000009 magnetization 0.0001533
augmentation part 200.1844676 magnetization 0.0004277
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.485925 electrons x Angstroem
Tr[quadrupol] -14423.517359
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006908 eV
added-field ion interaction -4.087140 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14013E-02 rms(broyden)= 0.14009E-02
rms(prec ) = 0.17875E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9373
8.4065 3.1067 2.7410 1.5712 1.5712 2.0140 1.7858 1.7858 1.4739 1.1327
1.1327 0.9363 0.9363 0.9243 0.8609 0.8609 0.0121 0.6701 0.6701 0.5312
0.5312 0.5887 0.5540 0.0763 0.4571 0.4030 0.4030 0.1665 0.1685 0.1763
0.1865 0.1954 0.3564 0.3471 0.3401 0.3239 0.2420 0.3098 0.2900 0.2793
0.2702 0.2555 0.2603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.55824413
Ewald energy TEWEN = 353055.30008282
-Hartree energ DENC = -403072.93620408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.46429361
PAW double counting = 61675.23372312 -60053.61582187
entropy T*S EENTRO = -0.00179756
eigenvalues EBANDS = -2425.99677480
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.04362133 eV
energy without entropy = -416.04182377 energy(sigma->0) = -416.04302215
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 89) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3645
total energy-change (2. order) :-0.4637137E-04 (-0.7333181E-07)
number of electron 674.0000009 magnetization -0.0000457
augmentation part 200.1844226 magnetization 0.0001892
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.486818 electrons x Angstroem
Tr[quadrupol] -14423.452778
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006933 eV
added-field ion interaction -5.547143 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11353E-02 rms(broyden)= 0.11348E-02
rms(prec ) = 0.13463E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9488
8.4238 3.7310 2.8047 2.1982 1.5976 1.5976 1.7470 1.7470 1.4157 1.1462
1.1462 0.9957 0.9957 0.9243 0.8695 0.8695 0.0101 0.7662 0.5278 0.5278
0.6378 0.6378 0.6006 0.0780 0.4458 0.4458 0.4172 0.1664 0.1686 0.1763
0.1870 0.1947 0.3494 0.3494 0.3448 0.3242 0.3129 0.2424 0.2487 0.2870
0.2870 0.2793 0.2604 0.2660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.09821637
Ewald energy TEWEN = 353055.30008282
-Hartree energ DENC = -403073.10408700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.46459276
PAW double counting = 61675.21967548 -60053.60189681
entropy T*S EENTRO = -0.00179701
eigenvalues EBANDS = -2424.36908764
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.04366770 eV
energy without entropy = -416.04187069 energy(sigma->0) = -416.04306870
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 90) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3960
total energy-change (2. order) :-0.5839103E-04 (-0.8678899E-07)
number of electron 674.0000009 magnetization -0.0001907
augmentation part 200.1843604 magnetization 0.0000043
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.487691 electrons x Angstroem
Tr[quadrupol] -14423.314022
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006958 eV
added-field ion interaction -8.467273 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91624E-03 rms(broyden)= 0.91561E-03
rms(prec ) = 0.10078E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9581
7.3957 4.4447 2.6433 1.9813 1.9813 1.3773 1.3773 1.4232 1.0667 1.0667
1.1467 1.1467 0.9073 0.8777 0.8777 0.0089 0.0495 0.7319 0.6788 0.6788
0.6032 0.6032 0.5651 0.3873 0.3873 0.1677 0.1677 0.1753 0.1952 0.1917
0.3651 0.3473 0.3327 0.3201 0.3201 0.2943 0.2820 0.2407 0.2611 0.2543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.17806121
Ewald energy TEWEN = 353055.30008282
-Hartree energ DENC = -403073.27260383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.46464367
PAW double counting = 61675.17818417 -60053.56039158
entropy T*S EENTRO = -0.00179696
eigenvalues EBANDS = -2421.28053891
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.04372609 eV
energy without entropy = -416.04192914 energy(sigma->0) = -416.04312711
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 91) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3739
total energy-change (2. order) :-0.5134869E-04 (-0.6507966E-07)
number of electron 674.0000009 magnetization -0.0004411
augmentation part 200.1843295 magnetization -0.0002674
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.488303 electrons x Angstroem
Tr[quadrupol] -14423.246357
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006976 eV
added-field ion interaction -9.934816 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81998E-03 rms(broyden)= 0.81927E-03
rms(prec ) = 0.90790E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9714
7.3865 5.2069 2.6494 2.0790 1.9442 1.3282 1.3282 1.4063 1.2844 1.2844
1.0673 1.0673 0.9171 0.8761 0.8761 0.0113 0.7300 0.7300 0.6737 0.6737
0.5905 0.5905 0.0506 0.4151 0.3817 0.3817 0.1681 0.1671 0.1754 0.1826
0.1918 0.3653 0.3411 0.3332 0.3209 0.3209 0.2415 0.2822 0.2938 0.2525
0.2605
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.71050127
Ewald energy TEWEN = 353055.30008282
-Hartree energ DENC = -403073.38597666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.46460958
PAW double counting = 61675.13786416 -60053.51998621
entropy T*S EENTRO = -0.00179668
eigenvalues EBANDS = -2419.69970904
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.04377744 eV
energy without entropy = -416.04198076 energy(sigma->0) = -416.04317855
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 92) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3200
total energy-change (2. order) :-0.3671116E-04 (-0.4400525E-07)
number of electron 674.0000009 magnetization -0.0004630
augmentation part 200.1842929 magnetization -0.0002866
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.488879 electrons x Angstroem
Tr[quadrupol] -14423.176567
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006992 eV
added-field ion interaction -11.405167 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74332E-03 rms(broyden)= 0.74253E-03
rms(prec ) = 0.80834E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9847
7.4814 5.8515 2.6935 2.2144 1.3362 1.3362 1.8380 1.4062 1.3429 1.3429
1.0674 1.0674 0.8906 0.8906 0.9190 0.8508 0.0131 0.0506 0.7336 0.6756
0.6756 0.5987 0.5987 0.5568 0.3799 0.3799 0.1674 0.1674 0.1736 0.1806
0.1909 0.3649 0.3541 0.2258 0.3328 0.3203 0.3203 0.2949 0.2849 0.2772
0.2548 0.2548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.24013363
Ewald energy TEWEN = 353055.30008282
-Hartree energ DENC = -403073.46898127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.46449980
PAW double counting = 61675.10557898 -60053.48764208
entropy T*S EENTRO = -0.00179814
eigenvalues EBANDS = -2418.14632120
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.04381415 eV
energy without entropy = -416.04201601 energy(sigma->0) = -416.04321477
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 93) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2777
total energy-change (2. order) :-0.2088297E-04 (-0.2411567E-07)
number of electron 674.0000009 magnetization -0.0006161
augmentation part 200.1842685 magnetization -0.0004580
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.489189 electrons x Angstroem
Tr[quadrupol] -14423.105038
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007001 eV
added-field ion interaction -12.871960 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69507E-03 rms(broyden)= 0.69424E-03
rms(prec ) = 0.75845E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9917
7.5071 6.1091 2.6963 2.4132 1.3476 1.3476 1.7617 1.4356 1.4356 1.3951
1.0677 1.0677 1.0423 0.9101 0.9101 0.9186 0.7234 0.6950 0.6950 0.6256
0.6256 0.5643 0.0131 0.0506 0.4374 0.3813 0.3813 0.3648 0.3431 0.3270
0.3207 0.3207 0.2950 0.2824 0.2672 0.2470 0.2528 0.1675 0.1675 0.1911
0.1850 0.1743 0.1794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.77333148
Ewald energy TEWEN = 353055.30008282
-Hartree energ DENC = -403073.51934118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.46443098
PAW double counting = 61675.08623208 -60053.46825764
entropy T*S EENTRO = -0.00179814
eigenvalues EBANDS = -2416.62914877
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.04383504 eV
energy without entropy = -416.04203690 energy(sigma->0) = -416.04323566
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 94) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2496
total energy-change (2. order) :-0.2306253E-04 (-0.1113557E-07)
number of electron 674.0000009 magnetization -0.0008207
augmentation part 200.1842500 magnetization -0.0006489
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.489439 electrons x Angstroem
Tr[quadrupol] -14423.106286
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007008 eV
added-field ion interaction -12.878536 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66348E-03 rms(broyden)= 0.66261E-03
rms(prec ) = 0.72298E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0096
7.5698 6.5455 2.8233 2.5770 1.3562 1.3562 1.7090 1.7090 1.3855 1.3234
1.3234 1.0701 1.0701 0.8968 0.8968 0.9188 0.7526 0.6961 0.6961 0.6541
0.6541 0.0134 0.5729 0.5729 0.0541 0.3906 0.3906 0.1652 0.1672 0.1916
0.1720 0.1815 0.1793 0.3726 0.3676 0.2483 0.2521 0.2674 0.2836 0.2950
0.3220 0.3220 0.3309 0.3263
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.76674790
Ewald energy TEWEN = 353055.30008282
-Hartree energ DENC = -403073.54296958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.46437023
PAW double counting = 61675.07324068 -60053.45521558
entropy T*S EENTRO = -0.00179852
eigenvalues EBANDS = -2416.59894936
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.04385810 eV
energy without entropy = -416.04205958 energy(sigma->0) = -416.04325859
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 95) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2659
total energy-change (2. order) :-0.3402238E-04 (-0.1591699E-07)
number of electron 674.0000009 magnetization -0.0006024
augmentation part 200.1842305 magnetization -0.0004343
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.489716 electrons x Angstroem
Tr[quadrupol] -14423.106993
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007016 eV
added-field ion interaction -12.885830 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64725E-03 rms(broyden)= 0.64636E-03
rms(prec ) = 0.70499E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9671
7.1608 5.2838 2.7819 2.3621 1.8284 1.3214 1.3214 1.3216 1.3216 1.2407
1.0070 0.7249 0.7249 0.8717 0.8717 0.7243 0.7243 0.7194 0.6537 0.0120
0.5051 0.4747 0.4747 0.0812 0.3937 0.3638 0.3423 0.3222 0.3222 0.2946
0.2865 0.2693 0.2545 0.2451 0.1943 0.1698 0.1829 0.1802 0.1745 0.1737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.75944682
Ewald energy TEWEN = 353055.30008282
-Hartree energ DENC = -403073.55362256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.46425756
PAW double counting = 61675.06159843 -60053.44351429
entropy T*S EENTRO = -0.00179904
eigenvalues EBANDS = -2416.58097517
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.04389212 eV
energy without entropy = -416.04209309 energy(sigma->0) = -416.04329244
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 96) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2467
total energy-change (2. order) :-0.1716193E-04 (-0.1102233E-07)
number of electron 674.0000009 magnetization -0.0007329
augmentation part 200.1842207 magnetization -0.0006196
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.489840 electrons x Angstroem
Tr[quadrupol] -14423.107241
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007020 eV
added-field ion interaction -12.889089 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62531E-03 rms(broyden)= 0.62439E-03
rms(prec ) = 0.68105E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0020
7.7309 6.2701 2.7792 2.3972 1.7938 1.4341 1.4341 1.3138 1.3138 1.2777
0.9941 0.9244 0.9244 0.7400 0.7400 0.7281 0.7281 0.0123 0.6900 0.6408
0.5770 0.0828 0.4763 0.4763 0.4506 0.3871 0.3623 0.3469 0.3221 0.3167
0.2947 0.2827 0.2694 0.2545 0.2473 0.1944 0.1653 0.1829 0.1770 0.1739
0.1739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.75618357
Ewald energy TEWEN = 353055.30008282
-Hartree energ DENC = -403073.55600623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.46422394
PAW double counting = 61675.05735069 -60053.43922312
entropy T*S EENTRO = -0.00179910
eigenvalues EBANDS = -2416.57535516
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.04390928 eV
energy without entropy = -416.04211018 energy(sigma->0) = -416.04330958
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 97) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2562
total energy-change (2. order) :-0.1868575E-04 (-0.1607213E-07)
number of electron 674.0000009 magnetization -0.0008132
augmentation part 200.1841953 magnetization -0.0007022
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.490090 electrons x Angstroem
Tr[quadrupol] -14423.108705
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007027 eV
added-field ion interaction -12.895669 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59238E-03 rms(broyden)= 0.59140E-03
rms(prec ) = 0.64509E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0170
8.1367 6.5955 2.7608 2.4714 1.6025 1.6025 1.5042 1.5042 1.2848 1.2848
0.7990 0.7990 0.9701 0.9701 0.9226 0.7120 0.7120 0.7335 0.0130 0.6329
0.6329 0.0785 0.4801 0.4801 0.4425 0.4425 0.3916 0.3591 0.3470 0.3223
0.3100 0.2949 0.2806 0.2689 0.2546 0.2492 0.1932 0.1665 0.1834 0.1771
0.1736 0.1736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.74959681
Ewald energy TEWEN = 353055.30008282
-Hartree energ DENC = -403073.58407531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.46417258
PAW double counting = 61675.05005924 -60053.43191572
entropy T*S EENTRO = -0.00179942
eigenvalues EBANDS = -2416.54068227
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.04392797 eV
energy without entropy = -416.04212855 energy(sigma->0) = -416.04332816
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 98) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2487
total energy-change (2. order) :-0.1340767E-04 (-0.1133900E-07)
number of electron 674.0000009 magnetization -0.0008714
augmentation part 200.1841839 magnetization -0.0007746
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.490201 electrons x Angstroem
Tr[quadrupol] -14423.108998
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007030 eV
added-field ion interaction -12.898600 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57617E-03 rms(broyden)= 0.57517E-03
rms(prec ) = 0.62815E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0258
8.1772 6.6090 2.7707 2.6223 1.9407 1.9407 1.3661 1.3661 1.2990 1.2114
0.8814 0.8814 0.9839 0.9839 0.8869 0.8869 0.7551 0.7551 0.6574 0.6467
0.0168 0.5355 0.0824 0.4720 0.4720 0.4617 0.4016 0.1928 0.1653 0.1832
0.1748 0.1732 0.1732 0.3629 0.3492 0.2461 0.2544 0.3223 0.2686 0.2750
0.3120 0.2941 0.2995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.74666215
Ewald energy TEWEN = 353055.30008282
-Hartree energ DENC = -403073.58826581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.46411402
PAW double counting = 61675.04737343 -60053.42922332
entropy T*S EENTRO = -0.00179942
eigenvalues EBANDS = -2416.53351857
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.04394138 eV
energy without entropy = -416.04214196 energy(sigma->0) = -416.04334157
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 99) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2624
total energy-change (2. order) :-0.1006718E-04 (-0.1456648E-07)
number of electron 674.0000009 magnetization -0.0009306
augmentation part 200.1841709 magnetization -0.0008474
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.490300 electrons x Angstroem
Tr[quadrupol] -14423.331416
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007033 eV
added-field ion interaction -8.512576 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55906E-03 rms(broyden)= 0.55803E-03
rms(prec ) = 0.60869E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0564
8.6287 6.7783 3.4893 2.6781 2.1946 1.7570 1.5266 1.5266 1.2691 1.2022
1.0661 1.0661 0.8714 0.8714 0.9384 0.9384 0.7282 0.7282 0.6643 0.6442
0.6442 0.0198 0.5017 0.5017 0.0885 0.4237 0.3768 0.3669 0.3669 0.1649
0.1832 0.1738 0.1738 0.1735 0.1937 0.3429 0.2260 0.3223 0.3126 0.2930
0.2545 0.2774 0.2666 0.2666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.13268367
Ewald energy TEWEN = 353055.30008282
-Hartree energ DENC = -403073.58659141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.46404269
PAW double counting = 61675.04814418 -60053.42999435
entropy T*S EENTRO = -0.00179971
eigenvalues EBANDS = -2420.92115264
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.04395144 eV
energy without entropy = -416.04215173 energy(sigma->0) = -416.04335154
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 100) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2899
total energy-change (2. order) :-0.7995935E-05 (-0.2497060E-07)
number of electron 674.0000009 magnetization -0.0009306
augmentation part 200.1841709 magnetization -0.0008474
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.490427 electrons x Angstroem
Tr[quadrupol] -14423.480492
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007037 eV
added-field ion interaction -5.588264 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.05699244
Ewald energy TEWEN = 353055.30008282
-Hartree energ DENC = -403073.60003430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.46397336
PAW double counting = 61675.04302353 -60053.42486920
entropy T*S EENTRO = -0.00179994
eigenvalues EBANDS = -2423.83196147
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.04395944 eV
energy without entropy = -416.04215950 energy(sigma->0) = -416.04335946
--------------------------------------------------------------------------------------------------------
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 -73.6758 2 -73.6656 3 -73.6707 4 -73.6745 5 -73.6781
6 -73.6774 7 -73.6760 8 -73.6813 9 -73.6802 10 -73.6654
11 -73.6741 12 -73.6624 13 -73.6767 14 -73.6676 15 -73.6813
16 -73.6727 17 -74.1865 18 -74.2001 19 -74.1874 20 -74.1886
21 -74.1821 22 -74.2002 23 -74.1893 24 -74.2092 25 -74.1935
26 -74.1871 27 -74.1897 28 -74.1856 29 -74.1971 30 -74.1918
31 -74.1910 32 -74.2024 33 -74.2224 34 -74.1863 35 -74.2155
36 -74.1941 37 -74.1796 38 -74.1774 39 -74.1857 40 -74.1863
41 -74.1944 42 -74.1895 43 -74.1929 44 -74.1914 45 -74.1805
46 -74.1903 47 -74.2085 48 -74.1790 49 -73.7239 50 -73.6452
51 -73.7011 52 -73.6652 53 -73.7103 54 -73.6559 55 -73.6905
56 -73.6784 57 -73.6689 58 -73.6759 59 -73.6706 60 -73.6764
61 -73.6900 62 -73.6991 63 -73.6662 64 -73.6773 65 -39.1602
66 -40.1144 67 -39.5007 68 -39.9169 69 -76.0686 70 -76.0688
71 -77.3445 72 -77.6454 73 -95.4312
E-fermi : -0.0235 XC(G=0): -5.1420 alpha+bet : -5.3921
Fermi energy: -0.0235482078
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.9784 1.00000
2 -21.8724 1.00000
3 -20.6366 1.00000
4 -20.4457 1.00000
5 -11.3309 1.00000
6 -9.6252 1.00000
7 -9.2457 1.00000
8 -8.5707 1.00000
9 -8.2606 1.00000
10 -7.7875 1.00000
11 -7.7867 1.00000
12 -7.7855 1.00000
13 -7.7813 1.00000
14 -7.7792 1.00000
15 -7.7762 1.00000
16 -7.6583 1.00000
17 -7.4699 1.00000
18 -7.1486 1.00000
19 -7.0994 1.00000
20 -6.9655 1.00000
21 -6.8536 1.00000
22 -6.8521 1.00000
23 -6.8507 1.00000
24 -6.7113 1.00000
25 -6.7100 1.00000
26 -6.7093 1.00000
27 -6.7024 1.00000
28 -6.6977 1.00000
29 -6.6912 1.00000
30 -6.6881 1.00000
31 -6.6877 1.00000
32 -6.6854 1.00000
33 -6.2505 1.00000
34 -6.2486 1.00000
35 -6.2469 1.00000
36 -5.9560 1.00000
37 -5.9550 1.00000
38 -5.9510 1.00000
39 -5.9486 1.00000
40 -5.9451 1.00000
41 -5.9422 1.00000
42 -5.9395 1.00000
43 -5.9377 1.00000
44 -5.9358 1.00000
45 -5.9355 1.00000
46 -5.9326 1.00000
47 -5.9323 1.00000
48 -5.9306 1.00000
49 -5.9258 1.00000
50 -5.9249 1.00000
51 -5.8488 1.00000
52 -5.8426 1.00000
53 -5.8396 1.00000
54 -5.7842 1.00000
55 -5.7807 1.00000
56 -5.7789 1.00000
57 -5.7773 1.00000
58 -5.7764 1.00000
59 -5.7725 1.00000
60 -5.6029 1.00000
61 -5.5986 1.00000
62 -5.5860 1.00000
63 -5.5841 1.00000
64 -5.5822 1.00000
65 -5.5774 1.00000
66 -5.4646 1.00000
67 -5.4618 1.00000
68 -5.4569 1.00000
69 -5.4550 1.00000
70 -5.4546 1.00000
71 -5.4511 1.00000
72 -5.2715 1.00000
73 -5.1188 1.00000
74 -5.1120 1.00000
75 -5.1096 1.00000
76 -5.1080 1.00000
77 -5.1062 1.00000
78 -5.1014 1.00000
79 -5.0288 1.00000
80 -5.0152 1.00000
81 -5.0010 1.00000
82 -4.9640 1.00000
83 -4.9565 1.00000
84 -4.9521 1.00000
85 -4.9435 1.00000
86 -4.9406 1.00000
87 -4.9395 1.00000
88 -4.9124 1.00000
89 -4.9085 1.00000
90 -4.9059 1.00000
91 -4.9026 1.00000
92 -4.9018 1.00000
93 -4.8996 1.00000
94 -4.8471 1.00000
95 -4.7307 1.00000
96 -4.5220 1.00000
97 -4.5105 1.00000
98 -4.4966 1.00000
99 -4.4936 1.00000
100 -4.4898 1.00000
101 -4.4826 1.00000
102 -4.4516 1.00000
103 -4.4452 1.00000
104 -4.4435 1.00000
105 -4.4392 1.00000
106 -4.4373 1.00000
107 -4.4355 1.00000
108 -4.4336 1.00000
109 -4.4310 1.00000
110 -4.4301 1.00000
111 -4.4276 1.00000
112 -4.4215 1.00000
113 -4.4018 1.00000
114 -4.3151 1.00000
115 -4.3066 1.00000
116 -4.3018 1.00000
117 -4.2998 1.00000
118 -4.2981 1.00000
119 -4.2945 1.00000
120 -4.1906 1.00000
121 -4.0480 1.00000
122 -4.0202 1.00000
123 -4.0165 1.00000
124 -4.0115 1.00000
125 -4.0045 1.00000
126 -3.9983 1.00000
127 -3.9942 1.00000
128 -3.9939 1.00000
129 -3.9433 1.00000
130 -3.9275 1.00000
131 -3.9231 1.00000
132 -3.9219 1.00000
133 -3.8826 1.00000
134 -3.8642 1.00000
135 -3.8607 1.00000
136 -3.8570 1.00000
137 -3.8544 1.00000
138 -3.8429 1.00000
139 -3.8397 1.00000
140 -3.7452 1.00000
141 -3.7118 1.00000
142 -3.7085 1.00000
143 -3.7071 1.00000
144 -3.7040 1.00000
145 -3.6929 1.00000
146 -3.6890 1.00000
147 -3.6874 1.00000
148 -3.6825 1.00000
149 -3.5819 1.00000
150 -3.5763 1.00000
151 -3.5743 1.00000
152 -3.4800 1.00000
153 -3.4779 1.00000
154 -3.4730 1.00000
155 -3.4713 1.00000
156 -3.4641 1.00000
157 -3.4543 1.00000
158 -3.3838 1.00000
159 -3.3823 1.00000
160 -3.3761 1.00000
161 -3.2823 1.00000
162 -3.2226 1.00000
163 -3.2213 1.00000
164 -3.2195 1.00000
165 -3.2144 1.00000
166 -3.2114 1.00000
167 -3.2016 1.00000
168 -3.1184 1.00000
169 -3.1161 1.00000
170 -3.1119 1.00000
171 -3.1109 1.00000
172 -3.1046 1.00000
173 -3.1013 1.00000
174 -3.0933 1.00000
175 -3.0612 1.00000
176 -3.0564 1.00000
177 -3.0495 1.00000
178 -3.0376 1.00000
179 -3.0321 1.00000
180 -3.0271 1.00000
181 -3.0234 1.00000
182 -3.0226 1.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.70308
E6 (eV) : -19.9357
E8 (eV) : -17.7674
% E8 : 47.12
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65229 1353.65229 1353.65229
Ewald 388671.59923387877.57617************ -539.46700 -177.33129 34.95169
Hartree398998.12743398376.67470************ -328.86375 -139.66090 65.44439
E(xc) -2990.59298 -2991.19448 -3009.77740 -0.88024 -0.18150 -0.13229
Local ************************805594.53527 847.41937 317.16074 -106.77695
n-local 306.66685 306.65803 241.71639 -0.67775 0.33646 0.19069
augment 3335.70138 3335.45229 3452.26236 0.79899 -0.41585 0.13102
Kinetic 9849.58131 9842.65088 10194.62168 22.79909 -4.46436 7.47160
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.67479 -39.61285 -26.68621 0.02383 0.01882 -0.01633
-------------------------------------------------------------------------------------
Total -67.61904 -67.12605 6.31638 1.15255 -4.53788 1.26380
in kB -35.03052 -34.77512 3.27225 0.59709 -2.35088 0.65472
external pressure = -22.18 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000
0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550
length of vectors
11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00274 6.36682 0.01932 0.003363 -0.002407 -0.005921
9.61912 8.76682 0.01438 0.002653 -0.003556 0.003910
8.23344 6.36727 0.01863 -0.002301 -0.003518 -0.022940
6.84519 8.76772 0.02368 -0.001114 -0.003019 -0.012176
12.38795 3.96492 0.02079 0.005959 -0.002208 -0.008739
11.00490 1.56272 0.02948 -0.000250 -0.002298 -0.002779
9.61901 3.96472 0.02173 -0.000542 -0.003952 -0.016410
2.69049 1.56583 0.02248 0.000319 0.002843 0.007643
15.16016 8.76678 0.02764 0.003563 -0.002369 -0.005309
13.77219 6.36773 0.01574 0.003033 -0.001492 -0.005409
12.38795 8.76576 0.02095 0.003044 -0.003077 0.003289
5.45903 6.36712 0.01434 0.001356 -0.004419 -0.010757
8.23153 1.56191 0.02566 0.000650 0.000467 -0.002986
6.84750 3.96343 0.01845 -0.002701 -0.000400 -0.011761
5.46046 1.56360 0.02706 0.001679 -0.001011 -0.002405
4.07386 3.96374 0.01864 0.002532 0.000999 -0.013156
12.38889 7.16200 2.31754 0.003703 -0.002812 -0.003343
11.00611 4.75881 2.31588 0.000659 -0.000079 -0.019953
9.62041 7.16499 2.31293 -0.000810 -0.002471 -0.011816
13.77514 4.76108 2.30852 0.008606 0.001579 0.003180
11.00523 9.56129 2.32228 0.000343 0.001142 -0.000555
4.08156 2.36402 2.32547 0.002481 0.007028 -0.007968
8.23683 9.56771 2.31290 -0.003093 -0.003398 -0.001957
12.39640 2.35966 2.32239 0.000297 0.011792 0.002900
8.23422 4.76015 2.30850 -0.003370 0.005420 -0.020246
6.84480 7.16274 2.30835 0.005262 0.000605 -0.007645
5.46076 4.75927 2.30572 0.001499 0.009768 -0.003685
15.16035 7.16040 2.31311 0.002727 -0.000679 -0.004636
9.62038 2.35666 2.31930 -0.002019 0.006739 -0.005482
13.77385 9.56161 2.32514 0.006359 0.000359 -0.006298
6.84700 2.36044 2.32206 0.003534 0.003266 -0.011213
16.54839 9.55880 2.33015 0.002140 0.000365 -0.007835
5.46530 3.15697 4.58081 -0.004667 0.001698 -0.021026
4.07039 5.55517 4.55296 0.009018 0.006705 0.000879
2.68911 3.15515 4.57919 0.017752 0.008729 0.012016
12.38639 5.55248 4.57005 0.003752 0.005114 -0.013589
6.84610 0.75709 4.58713 0.004488 0.006385 -0.010014
11.00369 7.95905 4.58109 0.003397 0.009179 -0.017065
4.07553 0.76131 4.58388 0.001482 0.000555 -0.009339
13.77591 7.96436 4.57521 0.000543 -0.003005 -0.006311
9.62605 5.55574 4.56149 -0.003655 0.004317 -0.024455
8.24279 3.15189 4.56569 -0.022868 0.015013 -0.003446
6.85018 5.56037 4.54758 0.004992 -0.012741 -0.007346
11.01162 3.14520 4.57469 -0.004161 0.015952 -0.018373
8.23206 7.97795 4.55690 0.005666 -0.004786 -0.014570
1.30409 0.75907 4.58666 0.002579 0.001655 -0.017171
5.46102 7.95971 4.57973 0.001850 0.003739 -0.027216
9.62100 0.75490 4.58861 -0.005389 0.008263 -0.013769
6.84656 3.94650 6.83418 -0.018026 0.026570 -0.021856
5.45552 1.54438 6.88895 0.015480 0.021741 -0.007755
4.05137 3.95224 6.85450 0.043982 0.019450 0.000969
8.23356 1.54885 6.88379 0.003953 0.024253 -0.003994
5.46025 6.36366 6.83001 0.012512 0.017789 -0.054283
15.15679 8.75760 6.89024 0.006799 0.001282 -0.010067
13.75856 6.36393 6.84346 0.005522 0.006645 0.004535
12.38732 8.75722 6.88748 0.002379 0.011677 -0.010933
2.68266 1.54954 6.88915 0.008662 0.005049 -0.015596
12.38320 3.95296 6.87966 0.001280 0.008924 -0.019284
11.00275 1.55056 6.89306 -0.002501 0.010240 -0.026423
9.63697 3.95131 6.85388 0.004834 -0.005801 -0.089217
9.62009 8.76314 6.88195 -0.005466 -0.009545 -0.021502
8.25323 6.38378 6.81322 -0.003802 0.073329 -0.176525
6.84912 8.76264 6.88378 0.002073 -0.012481 -0.022478
11.00626 6.35885 6.88001 -0.011365 -0.002707 -0.034234
8.22895 3.84713 9.35167 -0.806276 2.559387 -0.475368
8.11965 5.38616 8.76512 1.054683 1.095905 -1.305748
5.55857 4.83255 9.52478 0.132874 0.238958 0.004341
4.69499 6.13413 9.49456 0.019656 0.057331 0.068535
7.70837 4.76288 9.35069 -0.850869 -2.665081 -0.175489
4.67120 5.18098 9.29554 -0.207475 -0.221807 0.003083
8.74096 3.55756 10.94476 -1.330856 -0.129587 1.461474
6.42393 4.84016 11.48139 -0.379945 0.165747 -0.701188
7.61108 4.08668 11.77105 2.237553 -1.373249 2.032253
-----------------------------------------------------------------------------------
total drift: -0.000790 0.000619 -0.002579
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -453.7470387799 eV
energy without entropy= -453.7452388435 energy(sigma->0) = -453.74643880
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.791
2 0.375 0.213 7.202 7.791
3 0.375 0.214 7.202 7.791
4 0.375 0.214 7.202 7.792
5 0.375 0.214 7.202 7.791
6 0.376 0.214 7.203 7.792
7 0.375 0.214 7.202 7.792
8 0.376 0.214 7.202 7.791
9 0.375 0.214 7.202 7.791
10 0.375 0.213 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.374 0.213 7.203 7.791
13 0.375 0.214 7.202 7.791
14 0.375 0.214 7.203 7.791
15 0.375 0.215 7.201 7.791
16 0.375 0.214 7.202 7.791
17 0.365 0.273 7.197 7.835
18 0.366 0.274 7.197 7.836
19 0.365 0.273 7.198 7.836
20 0.365 0.274 7.198 7.837
21 0.365 0.272 7.198 7.835
22 0.366 0.274 7.197 7.836
23 0.365 0.273 7.198 7.836
24 0.366 0.274 7.195 7.835
25 0.366 0.274 7.197 7.837
26 0.365 0.273 7.198 7.837
27 0.366 0.274 7.198 7.838
28 0.365 0.273 7.198 7.836
29 0.365 0.273 7.197 7.836
30 0.365 0.273 7.197 7.835
31 0.366 0.273 7.198 7.836
32 0.366 0.273 7.196 7.834
33 0.366 0.275 7.192 7.833
34 0.366 0.274 7.200 7.839
35 0.366 0.275 7.194 7.835
36 0.365 0.273 7.198 7.836
37 0.365 0.272 7.198 7.835
38 0.364 0.271 7.199 7.834
39 0.365 0.273 7.198 7.836
40 0.365 0.273 7.198 7.836
41 0.366 0.274 7.198 7.839
42 0.366 0.274 7.198 7.838
43 0.367 0.275 7.199 7.840
44 0.366 0.274 7.198 7.839
45 0.366 0.273 7.201 7.840
46 0.366 0.274 7.198 7.837
47 0.366 0.274 7.194 7.834
48 0.365 0.273 7.199 7.837
49 0.366 0.216 7.214 7.796
50 0.374 0.213 7.207 7.794
51 0.365 0.212 7.209 7.785
52 0.375 0.215 7.205 7.795
53 0.368 0.216 7.213 7.797
54 0.375 0.214 7.205 7.794
55 0.377 0.216 7.208 7.800
56 0.376 0.215 7.202 7.793
57 0.375 0.215 7.203 7.793
58 0.376 0.215 7.203 7.794
59 0.375 0.215 7.202 7.792
60 0.376 0.217 7.213 7.806
61 0.376 0.217 7.201 7.794
62 0.383 0.224 7.222 7.830
63 0.375 0.215 7.204 7.793
64 0.376 0.216 7.203 7.794
65 1.071 0.592 0.317 1.981
66 1.225 0.748 0.385 2.359
67 1.161 0.647 0.351 2.160
68 1.180 0.632 0.353 2.165
69 0.149 0.641 0.000 0.790
70 0.147 0.639 0.000 0.787
71 0.157 0.618 0.000 0.775
72 0.156 0.623 0.000 0.779
73 0.527 0.682 0.111 1.320
--------------------------------------------------
tot 29.46 21.44 462.38 513.29
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.000 0.000 -0.000 -0.000
2 0.000 0.000 -0.000 -0.000
3 0.000 0.000 -0.000 -0.000
4 0.000 0.000 -0.000 -0.000
5 0.000 0.000 -0.000 -0.000
6 0.000 -0.000 -0.000 -0.000
7 0.000 0.000 -0.000 -0.000
8 0.000 -0.000 -0.000 -0.000
9 0.000 -0.000 -0.000 -0.000
10 0.000 0.000 -0.000 -0.000
11 0.000 -0.000 -0.000 -0.000
12 0.000 0.000 -0.000 -0.000
13 0.000 0.000 -0.000 -0.000
14 0.000 0.000 -0.000 -0.000
15 0.000 0.000 -0.000 -0.000
16 0.000 0.000 -0.000 -0.000
17 -0.000 0.000 -0.000 -0.000
18 0.000 0.000 -0.000 -0.000
19 0.000 0.000 -0.000 -0.000
20 0.000 0.000 -0.000 -0.000
21 0.000 0.000 -0.000 -0.000
22 0.000 0.000 -0.000 -0.000
23 0.000 0.000 -0.000 -0.000
24 0.000 0.000 -0.000 -0.000
25 0.000 0.000 -0.000 -0.000
26 0.000 0.000 -0.000 -0.000
27 0.000 0.000 -0.000 -0.000
28 0.000 0.000 -0.000 -0.000
29 0.000 0.000 -0.000 -0.000
30 0.000 0.000 -0.000 -0.000
31 0.000 0.000 -0.000 -0.000
32 0.000 0.000 -0.000 -0.000
33 0.000 0.000 -0.000 -0.000
34 0.000 0.000 -0.000 -0.000
35 0.000 0.000 -0.000 -0.000
36 0.000 0.000 -0.000 -0.000
37 0.000 0.000 -0.000 -0.000
38 -0.000 0.000 -0.000 -0.000
39 0.000 0.000 -0.000 -0.000
40 -0.000 0.000 -0.000 -0.000
41 0.000 0.000 -0.000 -0.000
42 0.000 0.000 -0.000 -0.000
43 0.000 0.000 -0.000 -0.000
44 0.000 0.000 -0.000 -0.000
45 0.000 0.000 -0.000 -0.000
46 0.000 0.000 -0.000 -0.000
47 0.000 0.000 -0.000 -0.000
48 0.000 0.000 -0.000 -0.000
49 0.000 0.000 0.000 0.000
50 0.000 0.000 -0.000 -0.000
51 0.000 0.000 0.000 0.000
52 0.000 0.000 -0.000 -0.000
53 0.000 0.000 0.000 0.000
54 0.000 0.000 -0.000 -0.000
55 0.000 0.000 -0.000 -0.000
56 0.000 0.000 -0.000 -0.000
57 0.000 0.000 -0.000 -0.000
58 0.000 0.000 -0.000 -0.000
59 0.000 0.000 -0.000 -0.000
60 0.000 0.000 -0.000 -0.000
61 0.000 0.000 -0.000 -0.000
62 0.000 0.000 -0.000 -0.000
63 0.000 0.000 -0.000 -0.000
64 0.000 0.000 -0.000 -0.000
65 -0.000 0.000 0.000 0.000
66 0.000 0.000 0.000 0.000
67 -0.000 0.000 0.000 0.000
68 0.000 0.000 0.000 0.000
69 0.000 0.000 0.000 0.000
70 0.000 0.000 -0.000 0.000
71 -0.000 -0.000 0.000 -0.000
72 -0.000 -0.000 0.000 -0.000
73 -0.000 -0.000 -0.000 -0.000
--------------------------------------------------
tot 0.00 -0.00 -0.00 -0.00
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 7174.112
User time (sec): 6687.048
System time (sec): 487.064
Elapsed time (sec): 7180.718
Maximum memory used (kb): 216060.
Average memory used (kb): N/A
Minor page faults: 212740
Major page faults: 0
Voluntary context switches: 4051