iterations/neb1_max2_image02_iter27_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 14:58:22
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.661 0.663 0.001- 10 2.77 3 2.77 11 2.77 2 2.77 7 2.77 5 2.77 19 2.79 17 2.80
18 2.80
2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80
21 2.81
3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 12 2.77 7 2.77 14 2.77 26 2.80 25 2.80
19 2.80
4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 3 2.77 8 2.77 2 2.77 26 2.79 23 2.80
32 2.80
5 0.911 0.413 0.001- 7 2.77 8 2.77 16 2.77 6 2.77 1 2.77 10 2.77 20 2.79 18 2.79
24 2.81
6 0.911 0.163 0.001- 4 2.77 9 2.77 8 2.77 5 2.77 13 2.77 7 2.77 29 2.79 24 2.80
32 2.81
7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 3 2.77 13 2.77 25 2.79 18 2.80
29 2.81
8 0.161 0.163 0.001- 16 2.77 15 2.77 5 2.77 6 2.77 2 2.77 4 2.77 23 2.79 24 2.80
22 2.80
9 0.911 0.913 0.001- 13 2.77 6 2.77 12 2.77 4 2.77 10 2.77 11 2.77 28 2.79 30 2.80
32 2.80
10 0.911 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 28 2.80 20 2.80
17 2.80
11 0.661 0.913 0.001- 10 2.77 2 2.77 15 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80
30 2.80
12 0.161 0.663 0.000- 9 2.77 4 2.77 16 2.77 10 2.77 3 2.77 14 2.78 26 2.80 27 2.80
28 2.80
13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 31 2.80 29 2.80
30 2.80
14 0.411 0.413 0.001- 7 2.77 15 2.77 13 2.77 16 2.77 3 2.77 12 2.78 27 2.79 25 2.79
31 2.81
15 0.411 0.163 0.001- 2 2.77 11 2.77 8 2.77 13 2.77 14 2.77 16 2.77 22 2.80 31 2.80
21 2.80
16 0.161 0.413 0.001- 8 2.77 5 2.77 15 2.77 14 2.77 12 2.77 10 2.78 27 2.79 20 2.79
22 2.81
17 0.745 0.746 0.080- 36 2.77 40 2.77 19 2.77 38 2.77 21 2.77 30 2.77 28 2.77 20 2.77
18 2.77 1 2.80 11 2.80 10 2.80
18 0.745 0.496 0.080- 41 2.75 36 2.76 20 2.77 24 2.77 29 2.77 25 2.77 17 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 2.76 21 2.77 17 2.77 38 2.77 23 2.77 26 2.77 25 2.78
18 2.78 1 2.79 3 2.80 2 2.80
20 0.995 0.496 0.079- 34 2.75 36 2.77 24 2.77 28 2.77 18 2.77 22 2.77 27 2.77 17 2.77
35 2.78 5 2.79 16 2.79 10 2.80
21 0.495 0.996 0.080- 38 2.77 19 2.77 23 2.77 30 2.77 39 2.77 17 2.77 37 2.77 31 2.77
22 2.77 11 2.80 15 2.80 2 2.81
22 0.245 0.246 0.080- 33 2.76 27 2.76 35 2.77 31 2.77 39 2.77 20 2.77 23 2.77 24 2.77
21 2.77 15 2.80 8 2.80 16 2.81
23 0.245 0.996 0.080- 45 2.75 24 2.77 21 2.77 22 2.77 19 2.77 39 2.77 32 2.77 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 2.77 20 2.77 18 2.77 46 2.77 22 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 2.76 31 2.77 27 2.77 42 2.77 18 2.77 26 2.77 29 2.77
19 2.78 7 2.79 14 2.79 3 2.80
26 0.244 0.746 0.079- 43 2.75 45 2.76 32 2.77 28 2.77 27 2.77 25 2.77 19 2.77 47 2.78
23 2.78 4 2.79 3 2.80 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 26 2.77 25 2.77
33 2.78 14 2.79 16 2.79 12 2.80
28 0.995 0.746 0.080- 34 2.76 20 2.77 32 2.77 40 2.77 26 2.77 17 2.77 27 2.77 30 2.77
47 2.77 9 2.79 10 2.80 12 2.80
29 0.745 0.246 0.080- 42 2.75 44 2.76 30 2.77 32 2.77 31 2.77 18 2.77 25 2.77 24 2.78
48 2.78 6 2.79 13 2.80 7 2.81
30 0.744 0.996 0.080- 40 2.76 37 2.77 21 2.77 29 2.77 17 2.77 31 2.77 48 2.77 28 2.77
32 2.77 9 2.80 13 2.80 11 2.80
31 0.495 0.246 0.080- 42 2.76 33 2.76 22 2.77 25 2.77 30 2.77 27 2.77 21 2.77 29 2.77
37 2.78 13 2.80 15 2.80 14 2.81
32 0.995 0.995 0.080- 47 2.76 46 2.76 48 2.77 26 2.77 28 2.77 29 2.77 30 2.77 23 2.77
24 2.78 9 2.80 4 2.80 6 2.81
33 0.329 0.329 0.158- 49 2.76 22 2.76 31 2.76 37 2.77 39 2.77 43 2.77 42 2.77 34 2.78
35 2.78 27 2.78 51 2.79 50 2.81
34 0.078 0.579 0.157- 20 2.75 28 2.76 27 2.76 35 2.77 36 2.77 33 2.78 47 2.78 40 2.78
43 2.78 53 2.78 51 2.80 55 2.80
35 0.078 0.329 0.158- 24 2.76 22 2.77 44 2.77 39 2.77 51 2.77 46 2.77 34 2.77 36 2.77
33 2.78 20 2.78 58 2.80 57 2.81
36 0.828 0.578 0.157- 18 2.76 41 2.76 17 2.77 20 2.77 35 2.77 34 2.77 44 2.77 38 2.78
55 2.78 40 2.78 64 2.81 58 2.81
37 0.578 0.079 0.158- 40 2.77 33 2.77 30 2.77 42 2.77 38 2.77 21 2.77 39 2.77 48 2.77
31 2.78 52 2.80 50 2.80 56 2.80
38 0.578 0.829 0.158- 21 2.77 17 2.77 37 2.77 40 2.77 45 2.77 41 2.77 19 2.77 39 2.77
36 2.78 64 2.80 61 2.80 56 2.81
39 0.328 0.079 0.158- 45 2.76 35 2.77 21 2.77 33 2.77 22 2.77 46 2.77 37 2.77 38 2.77
23 2.77 50 2.80 61 2.80 57 2.80
40 0.828 0.829 0.157- 30 2.76 48 2.77 37 2.77 17 2.77 28 2.77 38 2.77 47 2.77 55 2.78
34 2.78 36 2.78 54 2.81 56 2.81
41 0.579 0.579 0.157- 62 2.75 18 2.75 36 2.76 19 2.76 25 2.76 38 2.77 42 2.77 43 2.78
44 2.78 45 2.79 60 2.79 64 2.81
42 0.579 0.328 0.157- 29 2.75 31 2.76 48 2.77 37 2.77 44 2.77 25 2.77 33 2.77 41 2.77
43 2.78 49 2.78 60 2.79 52 2.82
43 0.328 0.579 0.157- 25 2.75 26 2.75 27 2.76 33 2.77 47 2.77 41 2.78 42 2.78 62 2.78
34 2.78 45 2.79 53 2.79 49 2.80
44 0.829 0.328 0.157- 24 2.76 46 2.76 29 2.76 48 2.77 35 2.77 42 2.77 36 2.77 60 2.77
18 2.78 41 2.78 58 2.80 59 2.81
45 0.327 0.831 0.157- 62 2.74 23 2.75 46 2.76 39 2.76 19 2.76 26 2.76 47 2.77 38 2.77
43 2.79 41 2.79 61 2.82 63 2.82
46 0.078 0.079 0.158- 45 2.76 44 2.76 32 2.76 35 2.77 48 2.77 24 2.77 39 2.77 47 2.77
23 2.78 57 2.80 63 2.80 59 2.80
47 0.078 0.829 0.158- 53 2.76 32 2.76 48 2.77 45 2.77 40 2.77 43 2.77 46 2.77 28 2.77
26 2.78 34 2.78 63 2.80 54 2.81
48 0.828 0.079 0.158- 32 2.77 44 2.77 40 2.77 42 2.77 47 2.77 46 2.77 30 2.77 37 2.77
29 2.78 52 2.80 59 2.80 54 2.80
49 0.412 0.411 0.235- 66 2.74 33 2.76 52 2.77 50 2.77 42 2.78 53 2.79 51 2.79 60 2.79
43 2.80 62 2.82
50 0.412 0.161 0.237- 61 2.76 56 2.76 49 2.77 57 2.77 52 2.78 51 2.78 39 2.80 37 2.80
33 2.81
51 0.160 0.411 0.236- 58 2.76 57 2.77 35 2.77 55 2.78 50 2.78 49 2.79 33 2.79 53 2.79
34 2.80
52 0.662 0.161 0.237- 54 2.76 56 2.77 59 2.77 49 2.77 50 2.78 60 2.78 48 2.80 37 2.80
42 2.82
53 0.161 0.663 0.235- 47 2.76 54 2.77 63 2.77 34 2.78 49 2.79 55 2.79 43 2.79 51 2.79
62 2.80
54 0.911 0.912 0.237- 52 2.76 53 2.77 59 2.77 56 2.77 55 2.77 63 2.78 48 2.80 40 2.81
47 2.81
55 0.910 0.663 0.236- 64 2.75 56 2.76 54 2.77 58 2.77 40 2.78 36 2.78 51 2.78 53 2.79
34 2.80
56 0.661 0.912 0.237- 55 2.76 50 2.76 52 2.77 61 2.77 54 2.77 64 2.77 37 2.80 38 2.81
40 2.81
57 0.161 0.161 0.237- 63 2.76 61 2.77 51 2.77 59 2.77 50 2.77 58 2.78 46 2.80 39 2.80
35 2.81
58 0.911 0.412 0.237- 60 2.75 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.80 35 2.80
36 2.81
59 0.912 0.162 0.237- 60 2.76 63 2.77 52 2.77 57 2.77 54 2.77 58 2.77 48 2.80 46 2.80
44 2.81
60 0.664 0.411 0.236- 58 2.75 59 2.76 66 2.76 64 2.77 44 2.77 52 2.78 42 2.79 49 2.79
41 2.79 62 2.81
61 0.411 0.912 0.237- 62 2.74 50 2.76 57 2.77 56 2.77 63 2.77 64 2.77 39 2.80 38 2.80
45 2.82
62 0.412 0.666 0.234- 66 2.09 61 2.74 45 2.74 64 2.75 41 2.75 63 2.75 43 2.78 53 2.80
60 2.81 49 2.82
63 0.162 0.912 0.237- 62 2.75 57 2.76 59 2.77 61 2.77 53 2.77 54 2.78 46 2.80 47 2.80
45 2.82
64 0.661 0.662 0.237- 62 2.75 55 2.75 60 2.77 56 2.77 58 2.77 61 2.77 38 2.80 36 2.81
41 2.81
65 0.537 0.413 0.322- 69 1.07 66 1.64
66 0.457 0.569 0.298- 69 1.10 65 1.64 62 2.09 49 2.74 60 2.76
67 0.249 0.507 0.329- 70 1.00 68 1.55
68 0.103 0.641 0.328- 70 0.99 67 1.55
69 0.433 0.497 0.317- 65 1.07 66 1.10
70 0.151 0.541 0.319- 68 0.99 67 1.00
71 0.598 0.355 0.381-
72 0.341 0.485 0.394-
73 0.484 0.433 0.413-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6660
direct lattice vectors reciprocal lattice vectors
11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000
0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550
length of vectors
11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660897850 0.663040370 0.000634340
0.411098760 0.913014460 0.000524220
0.411013340 0.663100610 0.000543830
0.160825020 0.913091770 0.000791560
0.910942670 0.412892310 0.000668030
0.911218440 0.162695230 0.001011860
0.661132370 0.412856180 0.000673470
0.161066700 0.163094480 0.000781640
0.910923400 0.913010240 0.000963200
0.910639380 0.663168920 0.000526980
0.660907400 0.912906040 0.000755360
0.160855070 0.663072690 0.000467550
0.661105890 0.162676530 0.000872900
0.411167990 0.412787030 0.000582420
0.411104870 0.162799620 0.000900310
0.161018160 0.412848650 0.000551120
0.744509580 0.745852320 0.079746910
0.744856180 0.495596910 0.079618890
0.494593200 0.746168080 0.079551050
0.994594810 0.495850460 0.079449380
0.494685770 0.995822370 0.079928360
0.244936250 0.246238080 0.079949970
0.244624460 0.996407550 0.079595550
0.995076000 0.245844410 0.079943690
0.494671370 0.495807290 0.079389980
0.244437050 0.745915920 0.079464840
0.244621690 0.495770940 0.079330630
0.994567770 0.745697240 0.079628710
0.744868660 0.245520120 0.079828110
0.744489210 0.995799970 0.080018360
0.494650330 0.245875290 0.079860960
0.994854250 0.995452600 0.080209450
0.328580950 0.328732310 0.157577740
0.077847540 0.578572150 0.156721210
0.078254380 0.328609120 0.157597120
0.828042290 0.578290140 0.157218110
0.578104360 0.078882190 0.157848210
0.577989930 0.828999780 0.157593330
0.327924000 0.079212820 0.157707690
0.827793640 0.829388310 0.157470370
0.578813350 0.578592980 0.156884980
0.578880760 0.328376710 0.157145480
0.328326070 0.578801940 0.156506800
0.829154630 0.327748270 0.157388310
0.327107340 0.830794660 0.156760180
0.078034380 0.078963350 0.157794610
0.078148580 0.828781670 0.157619140
0.828308170 0.078663100 0.157902740
0.411740020 0.411036520 0.235265220
0.411706990 0.160955570 0.237029420
0.160058800 0.411444800 0.235779730
0.661892880 0.161456070 0.236944150
0.160970540 0.662682060 0.235023770
0.911054630 0.912010920 0.237130760
0.909514630 0.662716230 0.235547170
0.661153380 0.912155360 0.237000490
0.161331830 0.161306540 0.236992560
0.910986880 0.411711230 0.236675400
0.911538730 0.161518370 0.237122320
0.663598940 0.411278040 0.235596170
0.411343030 0.912433410 0.236752110
0.411521470 0.665740210 0.233822340
0.161500690 0.912358530 0.236849440
0.661452060 0.662099330 0.236621760
0.536932970 0.413491480 0.321864710
0.456512060 0.568504110 0.298281040
0.248895620 0.507307220 0.328521170
0.103219560 0.640627380 0.327818220
0.433176890 0.497304840 0.317431230
0.150531310 0.541236660 0.319419460
0.598270720 0.354756780 0.381388390
0.340924260 0.484960990 0.393707950
0.484070990 0.433142600 0.412696710
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)
0.66089785 0.66304037 0.00063434
0.41109876 0.91301446 0.00052422
0.41101334 0.66310061 0.00054383
0.16082502 0.91309177 0.00079156
0.91094267 0.41289231 0.00066803
0.91121844 0.16269523 0.00101186
0.66113237 0.41285618 0.00067347
0.16106670 0.16309448 0.00078164
0.91092340 0.91301024 0.00096320
0.91063938 0.66316892 0.00052698
0.66090740 0.91290604 0.00075536
0.16085507 0.66307269 0.00046755
0.66110589 0.16267653 0.00087290
0.41116799 0.41278703 0.00058242
0.41110487 0.16279962 0.00090031
0.16101816 0.41284865 0.00055112
0.74450958 0.74585232 0.07974691
0.74485618 0.49559691 0.07961889
0.49459320 0.74616808 0.07955105
0.99459481 0.49585046 0.07944938
0.49468577 0.99582237 0.07992836
0.24493625 0.24623808 0.07994997
0.24462446 0.99640755 0.07959555
0.99507600 0.24584441 0.07994369
0.49467137 0.49580729 0.07938998
0.24443705 0.74591592 0.07946484
0.24462169 0.49577094 0.07933063
0.99456777 0.74569724 0.07962871
0.74486866 0.24552012 0.07982811
0.74448921 0.99579997 0.08001836
0.49465033 0.24587529 0.07986096
0.99485425 0.99545260 0.08020945
0.32858095 0.32873231 0.15757774
0.07784754 0.57857215 0.15672121
0.07825438 0.32860912 0.15759712
0.82804229 0.57829014 0.15721811
0.57810436 0.07888219 0.15784821
0.57798993 0.82899978 0.15759333
0.32792400 0.07921282 0.15770769
0.82779364 0.82938831 0.15747037
0.57881335 0.57859298 0.15688498
0.57888076 0.32837671 0.15714548
0.32832607 0.57880194 0.15650680
0.82915463 0.32774827 0.15738831
0.32710734 0.83079466 0.15676018
0.07803438 0.07896335 0.15779461
0.07814858 0.82878167 0.15761914
0.82830817 0.07866310 0.15790274
0.41174002 0.41103652 0.23526522
0.41170699 0.16095557 0.23702942
0.16005880 0.41144480 0.23577973
0.66189288 0.16145607 0.23694415
0.16097054 0.66268206 0.23502377
0.91105463 0.91201092 0.23713076
0.90951463 0.66271623 0.23554717
0.66115338 0.91215536 0.23700049
0.16133183 0.16130654 0.23699256
0.91098688 0.41171123 0.23667540
0.91153873 0.16151837 0.23712232
0.66359894 0.41127804 0.23559617
0.41134303 0.91243341 0.23675211
0.41152147 0.66574021 0.23382234
0.16150069 0.91235853 0.23684944
0.66145206 0.66209933 0.23662176
0.53693297 0.41349148 0.32186471
0.45651206 0.56850411 0.29828104
0.24889562 0.50730722 0.32852117
0.10321956 0.64062738 0.32781822
0.43317689 0.49730484 0.31743123
0.15053131 0.54123666 0.31941946
0.59827072 0.35475678 0.38138839
0.34092426 0.48496099 0.39370795
0.48407099 0.43314260 0.41269671
position of ions in cartesian coordinates (Angst):
11.00283841 6.36620627 0.01842911
9.61905978 8.76634161 0.01522986
8.23272800 6.36678467 0.01579957
6.84472865 8.76708390 0.02299673
12.38837702 3.96440056 0.01940788
11.00447964 1.56212418 0.02939697
9.61855515 3.96405366 0.01956593
2.68983622 1.56595759 0.02270853
15.16054174 8.76630109 0.02798328
13.77241016 6.36744055 0.01531004
12.38806195 8.76530061 0.02194503
5.45909373 6.36651660 0.01358346
8.23140338 1.56194463 0.02535985
6.84684196 3.96338971 0.01692071
5.46034964 1.56312648 0.02615618
4.07379763 3.96398136 0.01601137
12.38889706 7.16132823 2.31684007
11.00546162 4.75849179 2.31312078
9.61984977 7.16436001 2.31114987
13.77569415 4.76092626 2.30819611
11.00482197 9.56142477 2.32211163
4.08059178 2.36426390 2.32273945
8.23566138 9.56704340 2.31244270
12.39513321 2.36048406 2.32255700
8.23285411 4.76051176 2.30647039
6.84499595 7.16193889 2.30864526
5.46037703 4.76016275 2.30474613
15.16040730 7.15983922 2.31340608
9.61931199 2.35737038 2.31919913
13.77424333 9.56120970 2.32472635
6.84713548 2.36078056 2.32015350
16.54808964 9.55787441 2.33027797
5.46525471 3.15633525 4.57801340
4.07037317 5.55518158 4.55312913
2.68922639 3.15515244 4.57857643
12.38614335 5.55247385 4.56756528
6.84666412 0.75739022 4.58587120
11.00363423 7.95967160 4.57846632
4.07477254 0.76056478 4.58178876
13.77533655 7.96340208 4.57489404
9.62464602 5.55538158 4.55788705
8.23833219 3.15292095 4.56545520
6.84867718 5.55738792 4.54690001
11.00960961 3.14688696 4.57251000
8.23207410 7.97690520 4.55426131
1.30288862 0.75816948 4.58431399
5.46073454 7.95757741 4.57921617
9.61943400 0.75528662 4.58745543
6.84348014 3.94658212 6.83502206
5.45680288 1.54542077 6.88627632
4.05537913 3.95050224 6.84996981
8.23336310 1.55022634 6.88379902
5.45820850 6.36276595 6.82800735
15.15645699 8.75670608 6.88922049
13.75743071 6.36309403 6.84321339
12.38662774 8.75809293 6.88543584
2.68286434 1.54879062 6.88520545
12.38231992 3.95306038 6.87599119
11.00150680 1.55082452 6.88897529
9.63715342 3.94890109 6.84463695
9.61854696 8.76076264 6.87821980
8.25299407 6.39212889 6.79310291
6.84815505 8.76004367 6.88104747
11.00376627 6.35717084 6.87443282
8.24509069 3.97015351 9.35094611
8.21277682 5.45851293 8.66578361
5.57171245 4.87092876 9.54433232
4.69567021 6.15100713 9.52390993
7.55937260 4.77489054 9.22214282
4.66924340 5.19670351 9.27990570
8.59954330 3.40621015 11.08025257
6.46814950 4.65637062 11.43816550
7.76795024 4.15883446 11.98983478
--------------------------------------------------------------------------------------------------------
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) : 0.4219992E+04 (-0.2537823E+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 240,
dipolmoment 0.000000 0.000000 -0.000319 electrons x Angstroem
Tr[quadrupol] -14415.206707
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.003026 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65531902
Ewald energy TEWEN = 352971.70201426
-Hartree energ DENC = -403465.81213540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.30811593
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00099121
eigenvalues EBANDS = 2473.33517383
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4219.99203587 eV
energy without entropy = 4219.99104465 energy(sigma->0) = 4219.99170546
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10968
total energy-change (2. order) :-0.4323319E+04 (-0.3919525E+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 240,
dipolmoment 0.000000 0.000000 -0.000319 electrons x Angstroem
Tr[quadrupol] -14415.206707
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.003026 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65531902
Ewald energy TEWEN = 352971.70201426
-Hartree energ DENC = -403465.81213540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.30811593
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00509558
eigenvalues EBANDS = -1849.98812780
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -103.32716139 eV
energy without entropy = -103.33225697 energy(sigma->0) = -103.32885991
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10232
total energy-change (2. order) :-0.3237244E+03 (-0.3022351E+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 240,
dipolmoment 0.000000 0.000000 -0.000319 electrons x Angstroem
Tr[quadrupol] -14415.206707
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.003026 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65531902
Ewald energy TEWEN = 352971.70201426
-Hartree energ DENC = -403465.81213540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.30811593
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00952715
eigenvalues EBANDS = -2173.71694399
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.05154601 eV
energy without entropy = -427.06107316 energy(sigma->0) = -427.05472173
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10784
total energy-change (2. order) :-0.8592293E+01 (-0.8487105E+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 240,
dipolmoment 0.000000 0.000000 -0.000319 electrons x Angstroem
Tr[quadrupol] -14415.206707
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.003026 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65531902
Ewald energy TEWEN = 352971.70201426
-Hartree energ DENC = -403465.81213540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.30811593
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01107658
eigenvalues EBANDS = -2182.31078648
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.64383908 eV
energy without entropy = -435.65491566 energy(sigma->0) = -435.64753127
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11040
total energy-change (2. order) :-0.2976245E+00 (-0.2967521E+00)
number of electron 674.0000009 magnetization 69.8730443
augmentation part 188.2771855 magnetization 53.5921066
DIPCOR: dipole corrections for dipol
direction 3 min pos 240,
dipolmoment 0.000000 0.000000 -0.000319 electrons x Angstroem
Tr[quadrupol] -14415.206707
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.003026 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98838E+01 rms(broyden)= 0.98834E+01
rms(prec ) = 0.99614E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65531902
Ewald energy TEWEN = 352971.70201426
-Hartree energ DENC = -403465.81213540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.30811593
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01117083
eigenvalues EBANDS = -2182.60850525
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.94146359 eV
energy without entropy = -435.95263442 energy(sigma->0) = -435.94518720
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9688
total energy-change (2. order) : 0.4605610E+02 (-0.1114747E+02)
number of electron 674.0000009 magnetization 67.3014314
augmentation part 199.3263440 magnetization 50.7005829
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.842730 electrons x Angstroem
Tr[quadrupol] -14402.583639
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.020777 eV
added-field ion interaction 12.127255 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74006E+01 rms(broyden)= 0.73997E+01
rms(prec ) = 0.79796E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8713
0.8713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.75877079
Ewald energy TEWEN = 352971.70201426
-Hartree energ DENC = -402629.87221410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.49242902
PAW double counting = 52006.61013723 -50298.58373528
entropy T*S EENTRO = 0.00710369
eigenvalues EBANDS = -2898.95050407
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.88536514 eV
energy without entropy = -389.89246883 energy(sigma->0) = -389.88773303
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11330
total energy-change (2. order) :-0.4204659E+03 (-0.4431884E+02)
number of electron 674.0000008 magnetization 65.8447679
augmentation part 181.6565286 magnetization 45.5957609
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -6.574013 electrons x Angstroem
Tr[quadrupol] -14421.352009
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.264357 eV
added-field ion interaction -94.602980 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15010E+02 rms(broyden)= 0.15009E+02
rms(prec ) = 0.20313E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5811
1.0222 0.1400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1257.78495543
Ewald energy TEWEN = 352971.70201426
-Hartree energ DENC = -403412.25302386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.84304827
PAW double counting = 55648.93066479 -53971.53082206
entropy T*S EENTRO = 0.00903268
eigenvalues EBANDS = -2390.78779389
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -810.35129105 eV
energy without entropy = -810.36032374 energy(sigma->0) = -810.35430195
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9963
total energy-change (2. order) : 0.3175231E+03 (-0.1082320E+02)
number of electron 674.0000009 magnetization 62.8787473
augmentation part 195.5984970 magnetization 50.9458815
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 1.655078 electrons x Angstroem
Tr[quadrupol] -14418.528528
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.080139 eV
added-field ion interaction 38.631765 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90286E+01 rms(broyden)= 0.90283E+01
rms(prec ) = 0.10115E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6157
1.3690 0.3200 0.1582
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1392.20391858
Ewald energy TEWEN = 352971.70201426
-Hartree energ DENC = -403216.93234072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.62553314
PAW double counting = 57531.69483111 -55878.20159504
entropy T*S EENTRO = -0.00617858
eigenvalues EBANDS = -2378.86505298
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -492.82823691 eV
energy without entropy = -492.82205832 energy(sigma->0) = -492.82617738
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10153
total energy-change (2. order) : 0.6621731E+02 (-0.6646458E+01)
number of electron 674.0000009 magnetization 59.9736600
augmentation part 199.5493592 magnetization 50.0262869
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.906687 electrons x Angstroem
Tr[quadrupol] -14399.190775
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.024050 eV
added-field ion interaction -26.573751 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61276E+01 rms(broyden)= 0.61272E+01
rms(prec ) = 0.84258E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7169
1.7158 0.6742 0.3585 0.1192
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.05449085
Ewald energy TEWEN = 352971.70201426
-Hartree energ DENC = -402600.22891057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.37711958
PAW double counting = 60408.71700747 -58786.68219440
entropy T*S EENTRO = -0.00847901
eigenvalues EBANDS = -2837.49260795
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.61092646 eV
energy without entropy = -426.60244745 energy(sigma->0) = -426.60810012
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10307
total energy-change (2. order) : 0.5374809E+02 (-0.3672789E+01)
number of electron 674.0000009 magnetization 57.7315147
augmentation part 200.0509102 magnetization 41.6715180
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -1.835812 electrons x Angstroem
Tr[quadrupol] -14424.507025
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.098597 eV
added-field ion interaction -64.759929 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28019E+01 rms(broyden)= 0.28018E+01
rms(prec ) = 0.38311E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7243
1.8511 0.6544 0.6544 0.3405 0.1212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1288.79376586
Ewald energy TEWEN = 352971.70201426
-Hartree energ DENC = -403227.95682319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.80481096
PAW double counting = 61013.09392624 -59385.94298926
entropy T*S EENTRO = 0.01428141
eigenvalues EBANDS = -2127.32246084
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.86284123 eV
energy without entropy = -372.87712264 energy(sigma->0) = -372.86760170
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10409
total energy-change (2. order) :-0.1417105E+02 (-0.1763320E+01)
number of electron 674.0000009 magnetization 56.4016255
augmentation part 200.6794221 magnetization 40.7032701
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.133995 electrons x Angstroem
Tr[quadrupol] -14428.790674
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000525 eV
added-field ion interaction 4.726782 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41957E+01 rms(broyden)= 0.41950E+01
rms(prec ) = 0.56237E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7092
2.1464 0.6973 0.4966 0.4966 0.1216 0.2969
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.37854946
Ewald energy TEWEN = 352971.70201426
-Hartree energ DENC = -403250.94293931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.15510400
PAW double counting = 61611.26520991 -59988.48957132
entropy T*S EENTRO = -0.02429417
eigenvalues EBANDS = -2181.02859733
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.03389119 eV
energy without entropy = -387.00959702 energy(sigma->0) = -387.02579313
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9969
total energy-change (2. order) : 0.1250470E+02 (-0.4804806E+00)
number of electron 674.0000009 magnetization 55.2530023
augmentation part 200.8665752 magnetization 40.0142859
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.211557 electrons x Angstroem
Tr[quadrupol] -14423.621884
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001309 eV
added-field ion interaction 7.462871 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24935E+01 rms(broyden)= 0.24934E+01
rms(prec ) = 0.31256E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6711
2.0502 0.5416 0.5416 0.5796 0.5796 0.1215 0.2837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.11385399
Ewald energy TEWEN = 352971.70201426
-Hartree energ DENC = -403152.44195547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.52528518
PAW double counting = 62126.03850593 -60509.64799009
entropy T*S EENTRO = -0.00969421
eigenvalues EBANDS = -2262.75984503
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.52919212 eV
energy without entropy = -374.51949791 energy(sigma->0) = -374.52596071
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10186
total energy-change (2. order) : 0.2275719E+01 (-0.1902419E+00)
number of electron 674.0000009 magnetization 54.2512260
augmentation part 201.1377241 magnetization 38.3637660
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.391539 electrons x Angstroem
Tr[quadrupol] -14418.607286
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004485 eV
added-field ion interaction 13.811884 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16714E+01 rms(broyden)= 0.16714E+01
rms(prec ) = 0.20611E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6439
2.0767 0.6545 0.6545 0.1216 0.5393 0.4126 0.4126 0.2791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.45969188
Ewald energy TEWEN = 352971.70201426
-Hartree energ DENC = -403036.49014857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.36524729
PAW double counting = 61941.92819727 -60323.63019868
entropy T*S EENTRO = -0.00742554
eigenvalues EBANDS = -2384.53148425
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.25347302 eV
energy without entropy = -372.24604748 energy(sigma->0) = -372.25099784
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10207
total energy-change (2. order) :-0.2418441E+01 (-0.1221117E+00)
number of electron 674.0000009 magnetization 52.0226617
augmentation part 201.0432655 magnetization 36.1993579
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.431666 electrons x Angstroem
Tr[quadrupol] -14415.805719
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005451 eV
added-field ion interaction 12.651531 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12729E+01 rms(broyden)= 0.12728E+01
rms(prec ) = 0.13863E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6613
2.1306 0.8530 0.8530 0.5816 0.4534 0.4534 0.1216 0.2949 0.2100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.29837262
Ewald energy TEWEN = 352971.70201426
-Hartree energ DENC = -402986.80297405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.43865454
PAW double counting = 61995.63083317 -60377.58690216
entropy T*S EENTRO = -0.01031278
eigenvalues EBANDS = -2432.29223276
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.67191385 eV
energy without entropy = -374.66160107 energy(sigma->0) = -374.66847626
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10694
total energy-change (2. order) :-0.6600015E+01 (-0.1604290E+00)
number of electron 674.0000009 magnetization 49.7725107
augmentation part 201.0329710 magnetization 34.5671027
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.422831 electrons x Angstroem
Tr[quadrupol] -14412.188509
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005230 eV
added-field ion interaction 8.607876 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15000E+01 rms(broyden)= 0.14999E+01
rms(prec ) = 0.17961E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6770
2.0589 0.8578 0.8578 0.6610 0.6610 0.5383 0.5383 0.1216 0.2694 0.2062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.25493794
Ewald energy TEWEN = 352971.70201426
-Hartree energ DENC = -402934.17759311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.04081858
PAW double counting = 62157.76550658 -60540.61347309
entropy T*S EENTRO = -0.01669801
eigenvalues EBANDS = -2482.17807557
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.27192911 eV
energy without entropy = -381.25523110 energy(sigma->0) = -381.26636311
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11015
total energy-change (2. order) :-0.4422461E+01 (-0.2052127E+00)
number of electron 674.0000009 magnetization 47.8328050
augmentation part 200.5334065 magnetization 32.3798346
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.172934 electrons x Angstroem
Tr[quadrupol] -14414.720643
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000875 eV
added-field ion interaction 8.164293 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13048E+01 rms(broyden)= 0.13047E+01
rms(prec ) = 0.16085E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6867
2.0337 0.9530 0.9068 0.9068 0.7057 0.7057 0.1216 0.3640 0.3640 0.2962
0.1967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.81571049
Ewald energy TEWEN = 352971.70201426
-Hartree energ DENC = -403013.54207812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.44043797
PAW double counting = 62092.35186838 -60472.39044663
entropy T*S EENTRO = -0.00620178
eigenvalues EBANDS = -2407.01632811
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.69439021 eV
energy without entropy = -385.68818844 energy(sigma->0) = -385.69232295
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10761
total energy-change (2. order) :-0.2729759E+01 (-0.1335393E+00)
number of electron 674.0000009 magnetization 45.3194190
augmentation part 200.1572246 magnetization 30.1704004
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.053183 electrons x Angstroem
Tr[quadrupol] -14417.226154
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000083 eV
added-field ion interaction 1.400051 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94025E+00 rms(broyden)= 0.94023E+00
rms(prec ) = 0.11313E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7182
2.0967 1.5409 1.0999 0.6844 0.6844 0.8191 0.4197 0.4197 0.1216 0.2886
0.2490 0.1945
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.05226098
Ewald energy TEWEN = 352971.70201426
-Hartree energ DENC = -403090.77251355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.32989806
PAW double counting = 62045.26371476 -60423.76771179
entropy T*S EENTRO = -0.00662764
eigenvalues EBANDS = -2325.17581767
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.42414928 eV
energy without entropy = -388.41752163 energy(sigma->0) = -388.42194006
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10914
total energy-change (2. order) :-0.3966850E+01 (-0.1097019E+00)
number of electron 674.0000009 magnetization 43.2287233
augmentation part 200.0952897 magnetization 28.8623928
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.060676 electrons x Angstroem
Tr[quadrupol] -14418.253711
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000108 eV
added-field ion interaction -3.045563 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84492E+00 rms(broyden)= 0.84490E+00
rms(prec ) = 0.10292E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7220
2.0709 2.0709 1.0090 0.7063 0.7063 0.7317 0.4622 0.4622 0.1216 0.3263
0.2631 0.2631 0.1927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.60662141
Ewald energy TEWEN = 352971.70201426
-Hartree energ DENC = -403118.06371600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.38469433
PAW double counting = 62024.39120993 -60402.98679118
entropy T*S EENTRO = -0.00557808
eigenvalues EBANDS = -2294.37008745
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.39099946 eV
energy without entropy = -392.38542138 energy(sigma->0) = -392.38914010
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10759
total energy-change (2. order) :-0.2676614E+01 (-0.7341186E-01)
number of electron 674.0000009 magnetization 41.5274262
augmentation part 200.1906782 magnetization 27.9175723
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.044951 electrons x Angstroem
Tr[quadrupol] -14417.982220
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000059 eV
added-field ion interaction -2.524527 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72010E+00 rms(broyden)= 0.72009E+00
rms(prec ) = 0.86383E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7190
2.1649 2.1649 0.7665 0.7665 0.8182 0.8182 0.5220 0.5220 0.1216 0.3465
0.3465 0.2896 0.2247 0.1935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.12770667
Ewald energy TEWEN = 352971.70201426
-Hartree energ DENC = -403102.99537038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.33200099
PAW double counting = 61961.35652230 -60340.04739987
entropy T*S EENTRO = -0.00667037
eigenvalues EBANDS = -2310.48705013
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.06761321 eV
energy without entropy = -395.06094284 energy(sigma->0) = -395.06538975
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10637
total energy-change (2. order) :-0.2119773E+01 (-0.4322614E-01)
number of electron 674.0000009 magnetization 39.7347444
augmentation part 200.3321757 magnetization 26.9096063
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.034537 electrons x Angstroem
Tr[quadrupol] -14417.453814
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000035 eV
added-field ion interaction 1.939671 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66350E+00 rms(broyden)= 0.66349E+00
rms(prec ) = 0.76314E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7174
2.3166 2.0396 0.8525 0.8525 0.8442 0.8442 0.5805 0.5805 0.3832 0.3832
0.1216 0.2882 0.2494 0.2321 0.1927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.59192823
Ewald energy TEWEN = 352971.70201426
-Hartree energ DENC = -403079.55107775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.67173923
PAW double counting = 61886.82128088 -60265.31139331
entropy T*S EENTRO = -0.01606532
eigenvalues EBANDS = -2339.04644582
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.18738629 eV
energy without entropy = -397.17132097 energy(sigma->0) = -397.18203118
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11074
total energy-change (2. order) :-0.1826642E+01 (-0.4167721E-01)
number of electron 674.0000009 magnetization 36.2082633
augmentation part 200.3827611 magnetization 24.1465710
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.091503 electrons x Angstroem
Tr[quadrupol] -14417.115824
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000245 eV
added-field ion interaction 5.138926 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64852E+00 rms(broyden)= 0.64852E+00
rms(prec ) = 0.74342E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7623
2.6840 1.9303 1.2113 1.2113 0.7125 0.7125 0.7077 0.7077 0.4640 0.4640
0.1216 0.3352 0.2857 0.2474 0.1928 0.2093
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.79097408
Ewald energy TEWEN = 352971.70201426
-Hartree energ DENC = -403066.02875626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.37356023
PAW double counting = 61844.90132305 -60223.33190305
entropy T*S EENTRO = -0.01769785
eigenvalues EBANDS = -2356.35417565
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.01402786 eV
energy without entropy = -398.99633001 energy(sigma->0) = -399.00812858
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12152
total energy-change (2. order) :-0.2838194E+01 (-0.1009856E+00)
number of electron 674.0000009 magnetization 30.5251799
augmentation part 200.3868506 magnetization 19.6827004
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.103092 electrons x Angstroem
Tr[quadrupol] -14417.201367
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000311 eV
added-field ion interaction 5.789802 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73583E+00 rms(broyden)= 0.73582E+00
rms(prec ) = 0.85049E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8546
3.6483 2.3784 1.4330 1.4330 0.7437 0.7437 0.7745 0.5736 0.5736 0.4279
0.4279 0.1216 0.3273 0.2837 0.2415 0.1932 0.2027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.44178378
Ewald energy TEWEN = 352971.70201426
-Hartree energ DENC = -403065.22273402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.42802411
PAW double counting = 61785.16584586 -60163.43010519
entropy T*S EENTRO = -0.01413613
eigenvalues EBANDS = -2358.87354759
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.85222162 eV
energy without entropy = -401.83808549 energy(sigma->0) = -401.84750958
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13068
total energy-change (2. order) :-0.3813650E+01 (-0.2146716E+00)
number of electron 674.0000009 magnetization 25.7054155
augmentation part 200.2010026 magnetization 16.9012278
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.036220 electrons x Angstroem
Tr[quadrupol] -14418.961412
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000038 eV
added-field ion interaction -1.818012 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54244E+00 rms(broyden)= 0.54243E+00
rms(prec ) = 0.58478E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9609
5.6915 2.3407 1.5467 1.5467 0.7670 0.7670 0.7913 0.5991 0.5991 0.4547
0.4250 0.4250 0.1216 0.3002 0.2840 0.2410 0.1929 0.2023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.83424196
Ewald energy TEWEN = 352971.70201426
-Hartree energ DENC = -403104.14966267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.77066022
PAW double counting = 61607.32458505 -59983.97405916
entropy T*S EENTRO = -0.01369686
eigenvalues EBANDS = -2315.11058749
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.66587137 eV
energy without entropy = -405.65217451 energy(sigma->0) = -405.66130575
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12548
total energy-change (2. order) :-0.3457097E+01 (-0.1263034E+00)
number of electron 674.0000009 magnetization 24.9084447
augmentation part 199.9295143 magnetization 17.7950512
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.205192 electrons x Angstroem
Tr[quadrupol] -14420.970745
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001232 eV
added-field ion interaction -9.687200 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53550E+00 rms(broyden)= 0.53531E+00
rms(prec ) = 0.55384E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9276
5.8567 2.3654 1.5638 1.5638 0.7683 0.7683 0.7798 0.5996 0.5996 0.4517
0.4199 0.4199 0.2976 0.2863 0.1216 0.2412 0.1929 0.2020 0.1264
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.96386084
Ewald energy TEWEN = 352971.70201426
-Hartree energ DENC = -403143.80039962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.03659191
PAW double counting = 61497.62250403 -59873.51296936
entropy T*S EENTRO = -0.03185986
eigenvalues EBANDS = -2269.05334434
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.12296882 eV
energy without entropy = -409.09110896 energy(sigma->0) = -409.11234887
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10439
total energy-change (2. order) :-0.8994240E+00 (-0.6652371E-02)
number of electron 674.0000009 magnetization 23.2434051
augmentation part 199.9760082 magnetization 16.6413027
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.226904 electrons x Angstroem
Tr[quadrupol] -14421.140554
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001506 eV
added-field ion interaction -10.712235 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48872E+00 rms(broyden)= 0.48871E+00
rms(prec ) = 0.50018E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9253
6.2597 2.4058 1.5939 1.5939 0.7759 0.7759 0.7425 0.6172 0.6172 0.4178
0.4178 0.3984 0.1216 0.2862 0.2862 0.2797 0.2797 0.2417 0.1930 0.2023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.93855119
Ewald energy TEWEN = 352971.70201426
-Hartree energ DENC = -403144.58544774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.22363181
PAW double counting = 61479.83621750 -59855.65390867
entropy T*S EENTRO = -0.03022792
eigenvalues EBANDS = -2267.40385661
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.02239287 eV
energy without entropy = -409.99216495 energy(sigma->0) = -410.01231689
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11260
total energy-change (2. order) :-0.8127619E+00 (-0.1237895E-01)
number of electron 674.0000009 magnetization 23.4746355
augmentation part 199.6537178 magnetization 16.9896056
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.304206 electrons x Angstroem
Tr[quadrupol] -14421.933898
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002707 eV
added-field ion interaction -14.361708 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70254E+00 rms(broyden)= 0.70170E+00
rms(prec ) = 0.74805E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8943
6.3734 2.3510 1.5700 1.5700 0.7754 0.7754 0.7372 0.6228 0.6228 0.2705
0.4688 0.4242 0.4242 0.1216 0.2938 0.2938 0.2727 0.2391 0.2030 0.1930
0.1772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.28787686
Ewald energy TEWEN = 352971.70201426
-Hartree energ DENC = -403157.62374863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.58438359
PAW double counting = 61448.72413144 -59824.38947876
entropy T*S EENTRO = -0.02982347
eigenvalues EBANDS = -2251.04114342
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.83515480 eV
energy without entropy = -410.80533134 energy(sigma->0) = -410.82521365
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10552
total energy-change (2. order) : 0.2578331E+00 (-0.5620514E-02)
number of electron 674.0000009 magnetization 22.7468484
augmentation part 199.2572224 magnetization 16.8032876
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.328111 electrons x Angstroem
Tr[quadrupol] -14422.365924
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003150 eV
added-field ion interaction -15.490272 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91516E+00 rms(broyden)= 0.91404E+00
rms(prec ) = 0.10392E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8650
6.6180 2.3220 1.5553 1.5553 0.7773 0.7773 0.7170 0.6324 0.6324 0.4572
0.4292 0.4292 0.1216 0.3008 0.3008 0.2712 0.2403 0.1930 0.2025 0.1731
0.1617 0.1617
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.15887105
Ewald energy TEWEN = 352971.70201426
-Hartree energ DENC = -403172.20468683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.04971675
PAW double counting = 61458.67615781 -59834.41999495
entropy T*S EENTRO = -0.03318249
eigenvalues EBANDS = -2235.45685063
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.57732172 eV
energy without entropy = -410.54413923 energy(sigma->0) = -410.56626089
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11444
total energy-change (2. order) :-0.4523682E+00 (-0.7531661E-02)
number of electron 674.0000009 magnetization 23.7260381
augmentation part 199.2258768 magnetization 18.1561590
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.366893 electrons x Angstroem
Tr[quadrupol] -14422.988254
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003938 eV
added-field ion interaction -17.321171 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94670E+00 rms(broyden)= 0.94666E+00
rms(prec ) = 0.10694E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8870
6.5517 2.2532 1.5640 1.5640 1.1623 0.7785 0.7785 0.6548 0.6548 0.6880
0.4481 0.4481 0.4537 0.1216 0.3286 0.3286 0.2755 0.2755 0.2669 0.2400
0.1930 0.2017 0.1704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.32718303
Ewald energy TEWEN = 352971.70201426
-Hartree energ DENC = -403186.25585064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.98804610
PAW double counting = 61450.65004477 -59826.35394864
entropy T*S EENTRO = -0.03222418
eigenvalues EBANDS = -2220.00558798
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.02968996 eV
energy without entropy = -410.99746578 energy(sigma->0) = -411.01894857
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11643
total energy-change (2. order) : 0.1133457E+01 (-0.8909858E-02)
number of electron 674.0000009 magnetization 22.5302203
augmentation part 199.5609682 magnetization 17.0242263
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.253877 electrons x Angstroem
Tr[quadrupol] -14421.975330
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001886 eV
added-field ion interaction -11.228168 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73982E+00 rms(broyden)= 0.73905E+00
rms(prec ) = 0.80109E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8850
6.7932 2.2556 1.3686 1.5853 1.5853 0.7855 0.7855 0.7044 0.7044 0.6571
0.4659 0.4659 0.4112 0.4112 0.3949 0.1216 0.2880 0.2880 0.2407 0.2042
0.1928 0.1825 0.1743 0.1743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.42223919
Ewald energy TEWEN = 352971.70201426
-Hartree energ DENC = -403161.97974857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.49478619
PAW double counting = 61474.55758738 -59850.41450100
entropy T*S EENTRO = -0.03464555
eigenvalues EBANDS = -2249.59459802
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.89623279 eV
energy without entropy = -409.86158724 energy(sigma->0) = -409.88468427
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12777
total energy-change (2. order) :-0.6264685E+00 (-0.1335280E-01)
number of electron 674.0000009 magnetization 22.8440407
augmentation part 200.0087400 magnetization 17.2886621
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.202412 electrons x Angstroem
Tr[quadrupol] -14421.696123
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001199 eV
added-field ion interaction -8.952027 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53807E+00 rms(broyden)= 0.53651E+00
rms(prec ) = 0.56767E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8678
6.7323 2.2510 1.6048 1.5896 1.5896 0.7884 0.7884 0.7152 0.7152 0.6428
0.4860 0.4860 0.4259 0.4259 0.4032 0.2899 0.2899 0.1216 0.2405 0.2207
0.1931 0.2017 0.1680 0.1680 0.1566
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.69906689
Ewald energy TEWEN = 352971.70201426
-Hartree energ DENC = -403145.71106857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.90846571
PAW double counting = 61456.96256949 -59832.70827754
entropy T*S EENTRO = -0.02929583
eigenvalues EBANDS = -2268.29680902
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.52270129 eV
energy without entropy = -410.49340546 energy(sigma->0) = -410.51293601
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11512
total energy-change (2. order) :-0.5558115E+00 (-0.9553104E-02)
number of electron 674.0000009 magnetization 22.6746930
augmentation part 199.8299476 magnetization 17.2841032
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.172923 electrons x Angstroem
Tr[quadrupol] -14421.395581
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000875 eV
added-field ion interaction -7.647825 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56164E+00 rms(broyden)= 0.56140E+00
rms(prec ) = 0.59947E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8807
6.8178 1.9725 2.2655 1.6081 1.6081 0.8119 0.8119 0.6656 0.6656 0.6054
0.6054 0.6393 0.4373 0.4373 0.4314 0.1216 0.2610 0.2610 0.2920 0.2920
0.2445 0.2445 0.2413 0.1930 0.2032 0.1623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.00359263
Ewald energy TEWEN = 352971.70201426
-Hartree energ DENC = -403139.33884702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.32922178
PAW double counting = 61471.10415182 -59846.86955716
entropy T*S EENTRO = -0.03263847
eigenvalues EBANDS = -2275.92708398
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.07851283 eV
energy without entropy = -411.04587436 energy(sigma->0) = -411.06763334
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11484
total energy-change (2. order) : 0.2379856E+00 (-0.8697858E-02)
number of electron 674.0000009 magnetization 22.6135243
augmentation part 199.9672971 magnetization 16.8795172
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.134796 electrons x Angstroem
Tr[quadrupol] -14420.996318
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000532 eV
added-field ion interaction -5.961582 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59470E+00 rms(broyden)= 0.59458E+00
rms(prec ) = 0.62728E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9199
6.9324 2.7738 2.2876 1.5970 1.5970 0.9693 0.9693 0.7673 0.7673 0.6505
0.6505 0.6576 0.4936 0.4936 0.4169 0.4169 0.1216 0.3271 0.2183 0.2183
0.2644 0.2644 0.2392 0.2025 0.1931 0.1875 0.1615
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.69017940
Ewald energy TEWEN = 352971.70201426
-Hartree energ DENC = -403127.92646376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.52756269
PAW double counting = 61475.18835735 -59850.90906891
entropy T*S EENTRO = -0.03119893
eigenvalues EBANDS = -2289.03254266
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.84052725 eV
energy without entropy = -410.80932832 energy(sigma->0) = -410.83012761
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14230
total energy-change (2. order) : 0.6335809E+00 (-0.5723732E-01)
number of electron 674.0000009 magnetization 23.5150651
augmentation part 200.1048404 magnetization 17.2149731
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.046842 electrons x Angstroem
Tr[quadrupol] -14420.124342
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000064 eV
added-field ion interaction -1.652391 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81973E+00 rms(broyden)= 0.81961E+00
rms(prec ) = 0.85393E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9176
6.7984 3.3061 2.2729 1.5458 1.5458 1.0759 1.0759 0.7728 0.7728 0.6738
0.6738 0.6672 0.5300 0.5300 0.4197 0.4197 0.3227 0.1216 0.2202 0.2202
0.2743 0.2629 0.2365 0.2080 0.1969 0.1934 0.1934 0.1617
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.99983730
Ewald energy TEWEN = 352971.70201426
-Hartree energ DENC = -403104.02077631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.83783060
PAW double counting = 61481.02865784 -59856.66310841
entropy T*S EENTRO = -0.02470934
eigenvalues EBANDS = -2317.01732563
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.20694637 eV
energy without entropy = -410.18223703 energy(sigma->0) = -410.19870992
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13727
total energy-change (2. order) : 0.8535192E+00 (-0.1208428E+00)
number of electron 674.0000009 magnetization 23.5835191
augmentation part 199.9070729 magnetization 17.1554311
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.006186 electrons x Angstroem
Tr[quadrupol] -14419.634415
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.199756 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72932E+00 rms(broyden)= 0.72885E+00
rms(prec ) = 0.76005E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8970
6.8644 3.3503 2.2743 1.5461 1.5461 1.0793 1.0793 0.7751 0.7751 0.6876
0.6876 0.6559 0.5225 0.5225 0.4124 0.4124 0.3340 0.1216 0.2207 0.2207
0.2720 0.2720 0.2400 0.2115 0.2115 0.2030 0.1930 0.1628 0.1596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.45253507
Ewald energy TEWEN = 352971.70201426
-Hartree energ DENC = -403095.98888834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.00552977
PAW double counting = 61492.67573029 -59868.36202166
entropy T*S EENTRO = -0.02757577
eigenvalues EBANDS = -2325.76138412
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.35342719 eV
energy without entropy = -409.32585141 energy(sigma->0) = -409.34423526
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12218
total energy-change (2. order) : 0.6092319E+00 (-0.2604024E-01)
number of electron 674.0000009 magnetization 22.8177953
augmentation part 199.8055105 magnetization 16.4971006
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.027967 electrons x Angstroem
Tr[quadrupol] -14419.788070
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000023 eV
added-field ion interaction -0.819687 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67310E+00 rms(broyden)= 0.67288E+00
rms(prec ) = 0.71315E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9170
7.2057 3.4140 2.2285 1.5810 1.5810 1.0120 1.0120 0.8272 0.8272 0.7137
0.7137 0.6366 0.6366 0.6212 0.4659 0.4659 0.4760 0.4760 0.1216 0.3135
0.2231 0.2231 0.2854 0.2433 0.2396 0.2396 0.2028 0.1930 0.1699 0.1618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.83258271
Ewald energy TEWEN = 352971.70201426
-Hartree energ DENC = -403099.97974457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.44273537
PAW double counting = 61481.78674048 -59857.42597412
entropy T*S EENTRO = -0.02350382
eigenvalues EBANDS = -2321.02967889
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.74419526 eV
energy without entropy = -408.72069144 energy(sigma->0) = -408.73636065
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13692
total energy-change (2. order) :-0.9940100E+00 (-0.4444764E-01)
number of electron 674.0000009 magnetization 23.9088898
augmentation part 200.0905402 magnetization 17.3317008
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.069581 electrons x Angstroem
Tr[quadrupol] -14420.149010
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000142 eV
added-field ion interaction -2.039332 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76795E+00 rms(broyden)= 0.76689E+00
rms(prec ) = 0.78609E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9929
7.7235 4.3348 2.2018 1.6456 1.6456 1.6047 1.6047 0.9227 0.9227 0.7603
0.7603 0.6222 0.6222 0.5892 0.5385 0.5385 0.4374 0.4374 0.1216 0.2238
0.2238 0.3105 0.2874 0.2569 0.2413 0.2388 0.2388 0.2028 0.1930 0.1620
0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.61281905
Ewald energy TEWEN = 352971.70201426
-Hartree energ DENC = -403105.41230313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.03692752
PAW double counting = 61484.62795542 -59860.33512991
entropy T*S EENTRO = -0.02345340
eigenvalues EBANDS = -2314.89766838
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.73820526 eV
energy without entropy = -409.71475186 energy(sigma->0) = -409.73038746
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15534
total energy-change (2. order) : 0.8712825E+00 (-0.1703733E+00)
number of electron 674.0000009 magnetization 24.8017899
augmentation part 200.0942158 magnetization 17.4671202
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.066585 electrons x Angstroem
Tr[quadrupol] -14419.884593
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000130 eV
added-field ion interaction -1.951522 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73538E+00 rms(broyden)= 0.73522E+00
rms(prec ) = 0.75108E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9846
7.7962 4.6002 2.2133 1.7449 1.7449 1.6086 1.6086 0.9349 0.9349 0.7601
0.7601 0.6248 0.6248 0.5915 0.5316 0.5316 0.4336 0.4336 0.1216 0.3128
0.2244 0.2244 0.2853 0.2479 0.2173 0.2173 0.2254 0.2254 0.1930 0.2031
0.1619 0.1704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.70064107
Ewald energy TEWEN = 352971.70201426
-Hartree energ DENC = -403101.04690103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.31621353
PAW double counting = 61486.55365086 -59862.25085799
entropy T*S EENTRO = -0.01589039
eigenvalues EBANDS = -2318.77642634
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.86692272 eV
energy without entropy = -408.85103233 energy(sigma->0) = -408.86162592
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14672
total energy-change (2. order) : 0.2148479E+01 (-0.1008439E+00)
number of electron 674.0000009 magnetization 26.4713091
augmentation part 200.1089588 magnetization 18.6162384
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.037785 electrons x Angstroem
Tr[quadrupol] -14419.486214
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000042 eV
added-field ion interaction -1.107413 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74236E+00 rms(broyden)= 0.74232E+00
rms(prec ) = 0.75936E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9779
7.7408 4.9352 2.2227 1.8202 1.8202 1.6092 1.6092 0.9398 0.9398 0.7592
0.7592 0.6300 0.6300 0.5685 0.5292 0.5292 0.4355 0.4355 0.2770 0.2770
0.3136 0.1216 0.2852 0.2230 0.2230 0.2450 0.2343 0.2343 0.2032 0.1930
0.1974 0.1620 0.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.54483741
Ewald energy TEWEN = 352971.70201426
-Hartree energ DENC = -403091.60474022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.84428650
PAW double counting = 61479.85356324 -59855.50994906
entropy T*S EENTRO = -0.01043983
eigenvalues EBANDS = -2328.48864925
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.71844363 eV
energy without entropy = -406.70800380 energy(sigma->0) = -406.71496369
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15034
total energy-change (2. order) : 0.3762321E+01 (-0.1796268E+00)
number of electron 674.0000009 magnetization 26.4338031
augmentation part 200.1387379 magnetization 17.9100578
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.036727 electrons x Angstroem
Tr[quadrupol] -14418.535597
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000039 eV
added-field ion interaction 1.076405 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83690E+00 rms(broyden)= 0.83686E+00
rms(prec ) = 0.85405E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9494
7.7444 4.9222 2.2225 1.8183 1.8183 1.6093 1.6093 0.9402 0.9402 0.7593
0.7593 0.6300 0.6300 0.5691 0.5290 0.5290 0.4353 0.4353 0.2793 0.2793
0.0167 0.1216 0.3136 0.2852 0.2231 0.2231 0.2449 0.2348 0.2348 0.2032
0.1930 0.1968 0.1620 0.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.72865808
Ewald energy TEWEN = 352971.70201426
-Hartree energ DENC = -403069.71720852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.63529442
PAW double counting = 61480.76392243 -59856.46369508
entropy T*S EENTRO = -0.00973809
eigenvalues EBANDS = -2351.54600359
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.95612279 eV
energy without entropy = -402.94638470 energy(sigma->0) = -402.95287676
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10691
total energy-change (2. order) : 0.1741906E-01 (-0.9853126E-03)
number of electron 674.0000009 magnetization 25.9361396
augmentation part 200.1349158 magnetization 17.4241512
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.034867 electrons x Angstroem
Tr[quadrupol] -14418.561364
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000036 eV
added-field ion interaction 1.021893 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83250E+00 rms(broyden)= 0.83249E+00
rms(prec ) = 0.84973E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9302
7.8111 4.6996 2.2146 1.7933 1.7933 1.6121 1.6121 0.9562 0.9562 0.7599
0.7599 0.6327 0.6327 0.3357 0.5786 0.5431 0.5431 0.4305 0.4305 0.3016
0.3016 0.1216 0.3159 0.2237 0.2237 0.2837 0.2446 0.2391 0.2391 0.2029
0.1930 0.1871 0.1620 0.1679 0.0539
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.67414965
Ewald energy TEWEN = 352971.70201426
-Hartree energ DENC = -403070.23597342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.66686819
PAW double counting = 61480.58406301 -59856.27808242
entropy T*S EENTRO = -0.00972336
eigenvalues EBANDS = -2350.99265296
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.93870373 eV
energy without entropy = -402.92898037 energy(sigma->0) = -402.93546261
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12048
total energy-change (2. order) :-0.8999114E+00 (-0.9190956E-02)
number of electron 674.0000009 magnetization 22.5088095
augmentation part 200.1239913 magnetization 14.1700970
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.003754 electrons x Angstroem
Tr[quadrupol] -14418.920722
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.110026 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80787E+00 rms(broyden)= 0.80787E+00
rms(prec ) = 0.82479E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9493
8.5065 3.3847 2.1887 1.8175 1.8175 1.6755 1.6195 1.6195 1.0212 1.0212
0.7618 0.7618 0.6766 0.6766 0.5607 0.5607 0.5229 0.5229 0.4459 0.4459
0.4444 0.1216 0.2238 0.2238 0.3083 0.2902 0.2433 0.2433 0.2588 0.2420
0.2028 0.1930 0.1619 0.1687 0.1819 0.0597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.76231783
Ewald energy TEWEN = 352971.70201426
-Hartree energ DENC = -403078.04905991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.99888313
PAW double counting = 61482.83453441 -59858.49344554
entropy T*S EENTRO = -0.00875108
eigenvalues EBANDS = -2342.53574158
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.83861515 eV
energy without entropy = -403.82986407 energy(sigma->0) = -403.83569812
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17677
total energy-change (2. order) :-0.6080345E+01 (-0.4694518E+00)
number of electron 674.0000009 magnetization 18.9255840
augmentation part 200.0651590 magnetization 12.0337351
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.235518 electrons x Angstroem
Tr[quadrupol] -14421.975369
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001623 eV
added-field ion interaction -6.902698 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73632E+00 rms(broyden)= 0.73630E+00
rms(prec ) = 0.76099E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0373
10.4984 3.0845 3.0845 2.0943 1.8362 1.8362 1.6616 1.6616 1.1942 1.1942
0.7638 0.7638 0.7978 0.7978 0.6028 0.6028 0.5524 0.5524 0.4903 0.4337
0.4337 0.1216 0.2239 0.2239 0.3162 0.3162 0.2861 0.2448 0.2448 0.2563
0.2424 0.2028 0.1930 0.1619 0.1686 0.1811 0.0607
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.74797195
Ewald energy TEWEN = 352971.70201426
-Hartree energ DENC = -403133.96572092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.70498779
PAW double counting = 61490.46809206 -59866.16811329
entropy T*S EENTRO = -0.01499431
eigenvalues EBANDS = -2281.34383124
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.91896039 eV
energy without entropy = -409.90396608 energy(sigma->0) = -409.91396229
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17598
total energy-change (2. order) :-0.2813804E+01 (-0.3419723E+00)
number of electron 674.0000009 magnetization 16.4153239
augmentation part 200.0220027 magnetization 11.3369161
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.457394 electrons x Angstroem
Tr[quadrupol] -14424.675235
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006121 eV
added-field ion interaction -14.770278 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85986E+00 rms(broyden)= 0.85983E+00
rms(prec ) = 0.87854E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0474
11.3502 3.2847 3.2847 2.0586 1.7608 1.7608 1.6891 1.6891 1.2064 1.2064
0.7638 0.7638 0.8167 0.8167 0.6047 0.6047 0.5303 0.5205 0.5205 0.4274
0.4274 0.1216 0.3374 0.2239 0.2239 0.3136 0.0607 0.2749 0.2749 0.2498
0.2498 0.2441 0.2340 0.2028 0.1930 0.1619 0.1686 0.1805
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.87589420
Ewald energy TEWEN = 352971.70201426
-Hartree energ DENC = -403177.34443725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.00795320
PAW double counting = 61555.88598296 -59931.86168480
entropy T*S EENTRO = -0.02593948
eigenvalues EBANDS = -2230.92318114
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.73276473 eV
energy without entropy = -412.70682525 energy(sigma->0) = -412.72411824
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16752
total energy-change (2. order) :-0.9391953E+00 (-0.1795567E+00)
number of electron 674.0000009 magnetization 16.0968331
augmentation part 199.9825241 magnetization 12.5196447
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.597225 electrons x Angstroem
Tr[quadrupol] -14426.385070
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010435 eV
added-field ion interaction -19.285740 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85942E+00 rms(broyden)= 0.85938E+00
rms(prec ) = 0.87372E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0175
11.1962 3.2505 3.2505 2.0611 1.7750 1.7750 1.6867 1.6867 1.2076 1.2076
0.7637 0.7637 0.8177 0.8177 0.6050 0.6050 0.5255 0.5255 0.5233 0.4282
0.4282 0.0586 0.1216 0.3381 0.2239 0.2239 0.3132 0.2785 0.2785 0.2481
0.2481 0.2445 0.2371 0.2028 0.1930 0.1619 0.1686 0.1806 0.0607
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.35611767
Ewald energy TEWEN = 352971.70201426
-Hartree energ DENC = -403210.29693125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.51422646
PAW double counting = 61591.51759839 -59967.54650677
entropy T*S EENTRO = -0.02354329
eigenvalues EBANDS = -2193.84556881
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.67196002 eV
energy without entropy = -413.64841673 energy(sigma->0) = -413.66411226
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11920
total energy-change (2. order) :-0.2686289E+00 (-0.2360081E-02)
number of electron 674.0000009 magnetization 16.1831859
augmentation part 199.9770072 magnetization 12.7846146
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.613191 electrons x Angstroem
Tr[quadrupol] -14426.580939
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011000 eV
added-field ion interaction -19.801330 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83539E+00 rms(broyden)= 0.83539E+00
rms(prec ) = 0.85007E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9990
11.1775 3.2436 3.2436 2.0701 1.7607 1.7607 1.7005 1.7005 1.2132 1.2132
0.7637 0.7637 0.8203 0.8203 0.6062 0.6062 0.5275 0.5275 0.5127 0.2012
0.4273 0.4273 0.2239 0.2239 0.3238 0.3238 0.2923 0.2923 0.2462 0.2462
0.2479 0.2406 0.1216 0.0607 0.2028 0.1930 0.1619 0.1686 0.1805 0.1223
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.83996279
Ewald energy TEWEN = 352971.70201426
-Hartree energ DENC = -403214.41783282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.24304249
PAW double counting = 61593.16946465 -59969.20034032
entropy T*S EENTRO = -0.02266683
eigenvalues EBANDS = -2189.20486647
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.94058893 eV
energy without entropy = -413.91792210 energy(sigma->0) = -413.93303332
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12145
total energy-change (2. order) : 0.8309936E-01 (-0.1065363E-01)
number of electron 674.0000009 magnetization 15.7044339
augmentation part 199.9924649 magnetization 12.2006187
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.593734 electrons x Angstroem
Tr[quadrupol] -14426.402600
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010313 eV
added-field ion interaction -19.173028 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83480E+00 rms(broyden)= 0.83480E+00
rms(prec ) = 0.85110E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9838
11.2535 3.2355 3.2355 2.0701 1.7475 1.7475 1.7083 1.7083 1.2131 1.2131
0.7637 0.7637 0.8183 0.8183 0.6064 0.6064 0.3348 0.5284 0.5284 0.5069
0.4277 0.4277 0.1216 0.3172 0.3172 0.2239 0.2239 0.2777 0.2777 0.2519
0.2519 0.2446 0.2343 0.0607 0.2028 0.1930 0.1619 0.1686 0.1804 0.1824
0.1824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.46895142
Ewald energy TEWEN = 352971.70201426
-Hartree energ DENC = -403208.44183315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.26473091
PAW double counting = 61593.47408101 -59969.52304429
entropy T*S EENTRO = -0.02283911
eigenvalues EBANDS = -2195.73018394
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.85748957 eV
energy without entropy = -413.83465046 energy(sigma->0) = -413.84987654
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11380
total energy-change (2. order) :-0.2669113E-01 (-0.1623659E-02)
number of electron 674.0000009 magnetization 15.7157724
augmentation part 199.9918420 magnetization 12.4707623
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.612862 electrons x Angstroem
Tr[quadrupol] -14426.656892
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010988 eV
added-field ion interaction -19.790713 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83361E+00 rms(broyden)= 0.83361E+00
rms(prec ) = 0.84961E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9706
11.2725 3.2055 3.2055 2.0701 1.7440 1.7440 1.7132 1.7132 1.2111 1.2111
0.7637 0.7637 0.8153 0.8153 0.4806 0.6064 0.6064 0.5329 0.5329 0.5116
0.4285 0.4285 0.2609 0.2609 0.1216 0.2239 0.2239 0.3254 0.3179 0.2823
0.2823 0.2471 0.2471 0.2465 0.2401 0.0607 0.2028 0.1930 0.1619 0.1686
0.1806 0.1404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.85059160
Ewald energy TEWEN = 352971.70201426
-Hartree energ DENC = -403212.87190286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.23525899
PAW double counting = 61594.27746087 -59970.33010006
entropy T*S EENTRO = -0.02095283
eigenvalues EBANDS = -2190.67718399
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.88418070 eV
energy without entropy = -413.86322787 energy(sigma->0) = -413.87719643
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10476
total energy-change (2. order) :-0.4042919E-01 (-0.2987797E-03)
number of electron 674.0000009 magnetization 16.3150664
augmentation part 199.9902051 magnetization 13.0623075
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.615771 electrons x Angstroem
Tr[quadrupol] -14426.687137
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011093 eV
added-field ion interaction -19.884636 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83431E+00 rms(broyden)= 0.83431E+00
rms(prec ) = 0.85039E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9690
11.0790 2.5511 2.5511 1.8120 2.0693 1.7465 1.7465 1.7479 1.7479 1.1930
1.1930 0.7639 0.7639 0.8061 0.8061 0.5938 0.5938 0.6047 0.6047 0.5415
0.5274 0.5274 0.4285 0.4285 0.3862 0.1216 0.2239 0.2239 0.3249 0.2996
0.2996 0.2438 0.2438 0.2542 0.2503 0.2424 0.0607 0.2028 0.1930 0.1810
0.1686 0.1619 0.1582
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.75656389
Ewald energy TEWEN = 352971.70201426
-Hartree energ DENC = -403213.80125070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.21282737
PAW double counting = 61597.03028321 -59973.07972442
entropy T*S EENTRO = -0.02111814
eigenvalues EBANDS = -2189.67483868
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.92460989 eV
energy without entropy = -413.90349176 energy(sigma->0) = -413.91757052
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13578
total energy-change (2. order) : 0.1881602E+00 (-0.1853242E-01)
number of electron 674.0000009 magnetization 17.7874953
augmentation part 200.0025891 magnetization 14.1998667
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.577086 electrons x Angstroem
Tr[quadrupol] -14426.208083
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009743 eV
added-field ion interaction -18.635418 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82734E+00 rms(broyden)= 0.82734E+00
rms(prec ) = 0.84362E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9717
10.7015 3.9035 2.0192 2.0192 2.0677 1.7630 1.7630 1.7535 1.7535 1.1895
1.1895 0.7639 0.7639 0.6923 0.6923 0.8084 0.8084 0.6040 0.6040 0.5304
0.4996 0.4996 0.4239 0.4239 0.4314 0.3485 0.1216 0.2239 0.2239 0.3000
0.3000 0.2434 0.2434 0.2531 0.2531 0.2433 0.0607 0.1930 0.2028 0.2079
0.1808 0.1686 0.1619 0.1578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.00713151
Ewald energy TEWEN = 352971.70201426
-Hartree energ DENC = -403203.46697208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.28300746
PAW double counting = 61583.87734101 -59959.94840773
entropy T*S EENTRO = -0.02297057
eigenvalues EBANDS = -2201.11822686
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.73644970 eV
energy without entropy = -413.71347913 energy(sigma->0) = -413.72879284
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16610
total energy-change (2. order) : 0.7273219E+00 (-0.6569858E-01)
number of electron 674.0000009 magnetization 28.9620789
augmentation part 200.0285077 magnetization 24.5037469
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.497655 electrons x Angstroem
Tr[quadrupol] -14425.208704
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007245 eV
added-field ion interaction -16.070415 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81328E+00 rms(broyden)= 0.81326E+00
rms(prec ) = 0.82945E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9084
6.5147 6.5739 1.7811 1.7811 1.6068 1.6068 1.5837 1.5837 1.1880 0.7695
0.7695 0.9007 0.9007 0.5747 0.5747 0.6242 0.6242 0.5589 0.5589 0.4286
0.4286 0.0602 0.2459 0.2459 0.3536 0.3536 0.3538 0.3003 0.3003 0.1605
0.1605 0.1598 0.1700 0.1800 0.1933 0.2024 0.2216 0.2580 0.2436 0.2408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.57463229
Ewald energy TEWEN = 352971.70201426
-Hartree energ DENC = -403182.65572496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.70623567
PAW double counting = 61568.39926945 -59944.51500793
entropy T*S EENTRO = -0.02533072
eigenvalues EBANDS = -2224.14584922
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.00912783 eV
energy without entropy = -412.98379712 energy(sigma->0) = -413.00068426
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) : 0.9306038E+01 (-0.1096233E+01)
number of electron 674.0000009 magnetization 30.9363811
augmentation part 200.2865150 magnetization 21.5943053
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.082902 electrons x Angstroem
Tr[quadrupol] -14418.433625
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000201 eV
added-field ion interaction 3.171786 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10049E+01 rms(broyden)= 0.10048E+01
rms(prec ) = 0.10116E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9243
7.8893 6.2773 1.8097 1.8097 1.5598 1.5598 1.5214 1.5214 0.8942 0.8942
1.1940 0.9186 0.9186 0.5944 0.5944 0.6132 0.6132 0.4347 0.4347 0.5112
0.4560 0.4560 0.3939 0.3939 0.0601 0.2571 0.2571 0.3036 0.3036 0.2764
0.1601 0.1601 0.1594 0.1680 0.1786 0.1939 0.2025 0.2112 0.2593 0.2380
0.2438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.82387725
Ewald energy TEWEN = 352971.70201426
-Hartree energ DENC = -403045.61664040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.55672779
PAW double counting = 61649.15826843 -60026.83987415
entropy T*S EENTRO = -0.01144779
eigenvalues EBANDS = -2376.42664877
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.70309007 eV
energy without entropy = -403.69164228 energy(sigma->0) = -403.69927414
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17629
total energy-change (2. order) : 0.1859023E+01 (-0.4570269E-01)
number of electron 674.0000009 magnetization 30.7702237
augmentation part 200.2801938 magnetization 20.8740179
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.093829 electrons x Angstroem
Tr[quadrupol] -14418.005011
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000258 eV
added-field ion interaction 3.869791 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97313E+00 rms(broyden)= 0.97312E+00
rms(prec ) = 0.98016E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9074
8.0672 6.2137 1.8654 1.8654 1.5544 1.5544 1.5298 1.5298 0.8672 0.8672
1.1997 0.9165 0.9165 0.6048 0.6048 0.6138 0.6138 0.4504 0.4504 0.4909
0.4909 0.3077 0.3077 0.0510 0.0590 0.4304 0.2637 0.2637 0.3407 0.1389
0.3078 0.2786 0.2786 0.1572 0.1652 0.1758 0.1934 0.1934 0.2024 0.2370
0.2479 0.2449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.52182578
Ewald energy TEWEN = 352971.70201426
-Hartree energ DENC = -403037.18585168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.14423366
PAW double counting = 61637.47432659 -60015.25704548
entropy T*S EENTRO = -0.00598039
eigenvalues EBANDS = -2385.18822309
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.84406703 eV
energy without entropy = -401.83808664 energy(sigma->0) = -401.84207357
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11931
total energy-change (2. order) :-0.5910353E-01 (-0.6187809E-03)
number of electron 674.0000009 magnetization 29.1076765
augmentation part 200.2770149 magnetization 19.2453313
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.088510 electrons x Angstroem
Tr[quadrupol] -14418.076567
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000229 eV
added-field ion interaction 3.650449 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95710E+00 rms(broyden)= 0.95710E+00
rms(prec ) = 0.96413E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8984
7.2046 6.4693 1.6464 1.6464 1.6846 1.6846 1.6132 1.6132 0.7871 1.1873
0.8294 0.8294 0.9088 0.9088 0.6300 0.6300 0.5976 0.5976 0.4751 0.4751
0.5345 0.4852 0.4852 0.0601 0.2478 0.2478 0.3532 0.3532 0.3302 0.3123
0.3123 0.2981 0.1528 0.1540 0.1643 0.1734 0.1809 0.1931 0.2025 0.2553
0.2322 0.2425 0.2425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.30251213
Ewald energy TEWEN = 352971.70201426
-Hartree energ DENC = -403038.57603093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.10260061
PAW double counting = 61638.72183695 -60016.50353567
entropy T*S EENTRO = -0.00682869
eigenvalues EBANDS = -2383.59637254
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.90317057 eV
energy without entropy = -401.89634188 energy(sigma->0) = -401.90089434
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16828
total energy-change (2. order) :-0.1417340E+01 (-0.1287647E-01)
number of electron 674.0000009 magnetization 22.4533977
augmentation part 200.2695441 magnetization 12.9992070
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.033571 electrons x Angstroem
Tr[quadrupol] -14418.738248
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000033 eV
added-field ion interaction 1.384594 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86564E+00 rms(broyden)= 0.86564E+00
rms(prec ) = 0.87208E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9108
7.5872 3.7394 3.7394 2.0157 2.0157 1.6865 1.6865 1.3251 1.3251 1.1370
0.8404 0.8404 0.9176 0.9176 0.7078 0.7078 0.5505 0.5505 0.5806 0.5806
0.5262 0.4659 0.4659 0.0601 0.2478 0.2478 0.4148 0.4148 0.3323 0.3323
0.3233 0.3055 0.2892 0.1526 0.1541 0.1644 0.1734 0.1810 0.2025 0.1931
0.2575 0.2324 0.2425 0.2425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.03685331
Ewald energy TEWEN = 352971.70201426
-Hartree energ DENC = -403046.29138768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.81811783
PAW double counting = 61649.33945571 -60027.19108327
entropy T*S EENTRO = -0.01130030
eigenvalues EBANDS = -2373.67381377
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.32051060 eV
energy without entropy = -403.30921030 energy(sigma->0) = -403.31674384
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17917
total energy-change (2. order) :-0.5851621E+01 (-0.4957284E+00)
number of electron 674.0000009 magnetization 19.2243247
augmentation part 200.2323942 magnetization 12.4327383
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.197322 electrons x Angstroem
Tr[quadrupol] -14421.504273
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001139 eV
added-field ion interaction -6.960700 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78149E+00 rms(broyden)= 0.78144E+00
rms(prec ) = 0.78561E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8092
3.8799 3.8799 3.8749 1.4533 1.4533 1.5882 1.5882 1.3349 1.3349 0.6688
0.6688 0.9500 0.7139 0.7139 0.6033 0.6033 0.5700 0.5700 0.4700 0.4700
0.0616 0.4195 0.4195 0.4196 0.1118 0.3369 0.3131 0.3043 0.3043 0.1568
0.1683 0.1746 0.1926 0.1926 0.2670 0.2003 0.2152 0.2513 0.2324 0.2379
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.69045376
Ewald energy TEWEN = 352971.70201426
-Hartree energ DENC = -403085.00476141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.08317389
PAW double counting = 61678.69010097 -60056.70256714
entropy T*S EENTRO = -0.02157018
eigenvalues EBANDS = -2327.55960910
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.17213164 eV
energy without entropy = -409.15056145 energy(sigma->0) = -409.16494158
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17902
total energy-change (2. order) :-0.1374943E+01 (-0.1236495E+00)
number of electron 674.0000009 magnetization 13.5942597
augmentation part 200.1966791 magnetization 8.8890065
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.260973 electrons x Angstroem
Tr[quadrupol] -14422.197937
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001993 eV
added-field ion interaction -9.984698 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82446E+00 rms(broyden)= 0.82442E+00
rms(prec ) = 0.82960E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8091
4.5394 3.6509 3.6509 1.7953 1.7953 1.4705 1.4705 1.1165 1.1165 0.7175
0.7175 0.9626 0.7448 0.7448 0.5995 0.5995 0.5758 0.5758 0.5034 0.5034
0.4722 0.4722 0.0615 0.3725 0.1162 0.3422 0.3220 0.3220 0.2994 0.1569
0.2712 0.1982 0.1982 0.2455 0.2455 0.2006 0.2378 0.2237 0.2237 0.1747
0.1683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.66560244
Ewald energy TEWEN = 352971.70201426
-Hartree energ DENC = -403078.01125709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.10299412
PAW double counting = 61718.44975252 -60096.85667776
entropy T*S EENTRO = -0.02579734
eigenvalues EBANDS = -2331.52433903
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.54707457 eV
energy without entropy = -410.52127723 energy(sigma->0) = -410.53847546
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17899
total energy-change (2. order) :-0.1339371E+01 (-0.2067731E+00)
number of electron 674.0000009 magnetization 10.0635140
augmentation part 200.2239591 magnetization 7.8138162
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.305836 electrons x Angstroem
Tr[quadrupol] -14423.092512
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002736 eV
added-field ion interaction -16.263658 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91469E+00 rms(broyden)= 0.91465E+00
rms(prec ) = 0.92690E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8302
4.9380 3.7191 3.7191 1.8460 1.8460 1.5114 1.5114 1.2669 1.2669 1.0214
0.6414 0.6414 0.7948 0.7948 0.5995 0.5995 0.6327 0.6327 0.5510 0.5510
0.4916 0.4916 0.0609 0.0998 0.3689 0.3689 0.3589 0.3257 0.3103 0.3103
0.1570 0.1724 0.1685 0.1846 0.2137 0.2137 0.2016 0.2862 0.2717 0.2525
0.2363 0.2405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.38589785
Ewald energy TEWEN = 352971.70201426
-Hartree energ DENC = -403078.43520739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.38976422
PAW double counting = 61729.34840164 -60107.88874921
entropy T*S EENTRO = 0.00606923
eigenvalues EBANDS = -2325.34526974
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.88644583 eV
energy without entropy = -411.89251506 energy(sigma->0) = -411.88846891
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17643
total energy-change (2. order) :-0.8661904E+00 (-0.1137830E-01)
number of electron 674.0000009 magnetization 8.1953771
augmentation part 200.2363422 magnetization 6.7101214
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.276584 electrons x Angstroem
Tr[quadrupol] -14422.723496
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002238 eV
added-field ion interaction -14.708104 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81788E+00 rms(broyden)= 0.81788E+00
rms(prec ) = 0.82710E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8407
5.4387 3.7734 3.7734 1.9086 1.9086 1.5045 1.5045 1.2191 1.2191 0.9986
0.6411 0.6411 0.7933 0.7933 0.6849 0.6849 0.6771 0.6771 0.5452 0.5452
0.5184 0.5184 0.0610 0.4173 0.3732 0.3732 0.1120 0.3447 0.3242 0.3242
0.2972 0.1566 0.2713 0.2548 0.2548 0.2400 0.2400 0.2025 0.2025 0.1688
0.1724 0.2018 0.1887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.94195049
Ewald energy TEWEN = 352971.70201426
-Hartree energ DENC = -403056.12510789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.58230138
PAW double counting = 61714.54777819 -60093.02962724
entropy T*S EENTRO = 0.01922635
eigenvalues EBANDS = -2349.34180508
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.75263622 eV
energy without entropy = -412.77186257 energy(sigma->0) = -412.75904500
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16429
total energy-change (2. order) :-0.6904082E+00 (-0.3460682E-02)
number of electron 674.0000009 magnetization 7.2207994
augmentation part 200.2504891 magnetization 5.9295329
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.231842 electrons x Angstroem
Tr[quadrupol] -14422.205040
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001573 eV
added-field ion interaction -12.328853 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74477E+00 rms(broyden)= 0.74477E+00
rms(prec ) = 0.75717E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8454
5.6857 3.7610 3.7610 1.9483 1.9483 1.5262 1.5262 1.2072 1.2072 0.6694
0.6694 0.9119 0.9119 0.9189 0.6386 0.6386 0.7109 0.7109 0.5297 0.5297
0.5544 0.5544 0.4799 0.4799 0.0609 0.1122 0.3750 0.3620 0.3460 0.1565
0.1688 0.1721 0.1854 0.2084 0.2084 0.2017 0.3057 0.2962 0.2792 0.2792
0.2710 0.2501 0.2400 0.2400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.32186672
Ewald energy TEWEN = 352971.70201426
-Hartree energ DENC = -403034.68625644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.97796038
PAW double counting = 61703.85399024 -60082.30383449
entropy T*S EENTRO = 0.01718096
eigenvalues EBANDS = -2373.27659935
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.44304440 eV
energy without entropy = -413.46022536 energy(sigma->0) = -413.44877139
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15841
total energy-change (2. order) :-0.5095985E+00 (-0.4357349E-02)
number of electron 674.0000009 magnetization 6.2835740
augmentation part 200.2687425 magnetization 5.1253549
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.196154 electrons x Angstroem
Tr[quadrupol] -14421.776593
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001126 eV
added-field ion interaction -10.431021 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66211E+00 rms(broyden)= 0.66211E+00
rms(prec ) = 0.68173E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8323
5.1606 3.4898 3.4898 1.9444 1.3329 1.3329 1.2237 1.2237 1.1239 1.1239
0.6388 0.6388 0.6605 0.6605 0.7303 0.7303 0.7224 0.7224 0.6026 0.6026
0.5080 0.5080 0.0589 0.0972 0.3380 0.3380 0.3424 0.1565 0.2117 0.2117
0.1684 0.1723 0.1867 0.2887 0.2887 0.2934 0.2237 0.2393 0.2520 0.2520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.22014608
Ewald energy TEWEN = 352971.70201426
-Hartree energ DENC = -403018.51469759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.42591954
PAW double counting = 61683.40460316 -60061.86523675
entropy T*S EENTRO = 0.01411638
eigenvalues EBANDS = -2391.29014126
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.95264286 eV
energy without entropy = -413.96675924 energy(sigma->0) = -413.95734832
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16669
total energy-change (2. order) :-0.6780392E+00 (-0.6648925E-02)
number of electron 674.0000009 magnetization 5.7308096
augmentation part 200.3009118 magnetization 4.6908172
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.165350 electrons x Angstroem
Tr[quadrupol] -14420.789884
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000800 eV
added-field ion interaction -9.286269 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54049E+00 rms(broyden)= 0.54048E+00
rms(prec ) = 0.55035E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8602
5.8666 3.5947 3.5947 2.2099 1.2810 1.2810 1.3568 1.3568 1.2289 1.2289
0.6502 0.6502 0.8229 0.7637 0.7637 0.6200 0.6200 0.6021 0.6021 0.5886
0.5886 0.4886 0.0585 0.4167 0.1020 0.3473 0.3384 0.3384 0.2067 0.2067
0.1555 0.1686 0.1686 0.1832 0.3020 0.2753 0.2753 0.2237 0.2548 0.2393
0.2486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.36522406
Ewald energy TEWEN = 352971.70201426
-Hartree energ DENC = -402992.95081537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.60373536
PAW double counting = 61641.66047019 -60020.11378770
entropy T*S EENTRO = 0.01222372
eigenvalues EBANDS = -2417.86037989
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.63068205 eV
energy without entropy = -414.64290577 energy(sigma->0) = -414.63475662
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16848
total energy-change (2. order) :-0.5291993E+00 (-0.1118431E-01)
number of electron 674.0000009 magnetization 5.9266316
augmentation part 200.3301915 magnetization 4.9046614
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.083404 electrons x Angstroem
Tr[quadrupol] -14419.553921
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000204 eV
added-field ion interaction -4.932956 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47176E+00 rms(broyden)= 0.47176E+00
rms(prec ) = 0.48650E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8723
6.4178 3.5704 3.5704 2.3896 1.2837 1.2837 1.4654 1.4654 1.2613 1.2613
0.6496 0.6496 0.8533 0.7882 0.7882 0.6097 0.6097 0.6287 0.6287 0.5868
0.5868 0.4927 0.4591 0.0585 0.1018 0.3402 0.3402 0.3449 0.1556 0.2064
0.2064 0.1832 0.1690 0.1686 0.3019 0.2778 0.2778 0.2230 0.2561 0.2351
0.2396 0.2486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.71913267
Ewald energy TEWEN = 352971.70201426
-Hartree energ DENC = -402956.04562510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.99262012
PAW double counting = 61604.32031514 -59982.80995629
entropy T*S EENTRO = 0.01264532
eigenvalues EBANDS = -2459.00166080
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.15988135 eV
energy without entropy = -415.17252667 energy(sigma->0) = -415.16409646
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16983
total energy-change (2. order) :-0.8016676E-01 (-0.2046656E-01)
number of electron 674.0000009 magnetization 3.9263845
augmentation part 200.3404552 magnetization 2.8174640
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.023221 electrons x Angstroem
Tr[quadrupol] -14417.966322
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000016 eV
added-field ion interaction 1.373384 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44289E+00 rms(broyden)= 0.44289E+00
rms(prec ) = 0.45817E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8712
7.2853 3.0983 3.0983 2.4761 1.4100 1.4100 1.4639 1.4639 1.2756 1.2756
0.6424 0.6424 0.8773 0.8021 0.8021 0.5861 0.5861 0.6293 0.6293 0.5920
0.5920 0.5311 0.5311 0.4780 0.0610 0.0933 0.3476 0.3476 0.1569 0.2086
0.2086 0.1677 0.1708 0.1841 0.3062 0.2865 0.2865 0.2856 0.2037 0.2253
0.2546 0.2381 0.2486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.02566062
Ewald energy TEWEN = 352971.70201426
-Hartree energ DENC = -402913.97118419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.78149307
PAW double counting = 61574.71388799 -59953.22195070
entropy T*S EENTRO = 0.01593540
eigenvalues EBANDS = -2507.23653788
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.24004811 eV
energy without entropy = -415.25598351 energy(sigma->0) = -415.24535991
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15958
total energy-change (2. order) :-0.2549065E+00 (-0.4501822E-02)
number of electron 674.0000009 magnetization 1.0428055
augmentation part 200.3483873 magnetization 0.2209429
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.048108 electrons x Angstroem
Tr[quadrupol] -14417.634957
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000068 eV
added-field ion interaction 2.845360 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39230E+00 rms(broyden)= 0.39230E+00
rms(prec ) = 0.41181E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8853
7.8976 2.7718 2.7718 2.4201 1.6275 1.6275 1.5929 1.5929 1.3031 1.3031
0.9463 0.9463 0.9446 0.6459 0.6459 0.6061 0.6061 0.6921 0.6557 0.6557
0.5788 0.5788 0.5066 0.4467 0.0599 0.1022 0.3536 0.3383 0.2840 0.2840
0.3062 0.1571 0.1683 0.1708 0.1834 0.1834 0.2860 0.2690 0.2690 0.2272
0.2272 0.2258 0.2465 0.2465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.49758484
Ewald energy TEWEN = 352971.70201426
-Hartree energ DENC = -402900.15196563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.56866649
PAW double counting = 61573.92364600 -59952.40781944
entropy T*S EENTRO = 0.00781231
eigenvalues EBANDS = -2522.58552680
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.49495465 eV
energy without entropy = -415.50276696 energy(sigma->0) = -415.49755875
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17511
total energy-change (2. order) :-0.5399153E+00 (-0.4893303E-01)
number of electron 674.0000009 magnetization 1.5418549
augmentation part 200.3363338 magnetization 1.3313799
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.047034 electrons x Angstroem
Tr[quadrupol] -14417.102237
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000065 eV
added-field ion interaction 2.781844 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32623E+00 rms(broyden)= 0.32619E+00
rms(prec ) = 0.34526E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8021
5.7448 4.3359 1.5775 1.5775 1.0416 1.6008 1.0244 1.0244 1.2273 1.2273
0.6987 0.6987 0.8537 0.8537 0.6105 0.6105 0.5817 0.5817 0.5548 0.5548
0.4887 0.4887 0.0577 0.3868 0.1156 0.2595 0.2595 0.3055 0.3055 0.3081
0.1545 0.2894 0.1695 0.1780 0.1851 0.1940 0.2118 0.2609 0.2430 0.2430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.43407178
Ewald energy TEWEN = 352971.70201426
-Hartree energ DENC = -402884.30475642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.14935589
PAW double counting = 61575.26302488 -59953.69739267
entropy T*S EENTRO = -0.00088960
eigenvalues EBANDS = -2538.53093136
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.03486993 eV
energy without entropy = -416.03398032 energy(sigma->0) = -416.03457339
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15389
total energy-change (2. order) :-0.2753922E+00 (-0.3732464E-02)
number of electron 674.0000009 magnetization 0.4139594
augmentation part 200.3219330 magnetization 0.0916941
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.057021 electrons x Angstroem
Tr[quadrupol] -14416.703341
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000095 eV
added-field ion interaction 3.372484 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29313E+00 rms(broyden)= 0.29312E+00
rms(prec ) = 0.31459E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8134
6.1357 4.3728 1.2117 1.5970 1.5970 1.6173 1.3269 1.3269 0.9353 0.9353
0.7084 0.7084 0.8646 0.8646 0.6228 0.6228 0.6493 0.6493 0.5458 0.5458
0.0591 0.4786 0.4786 0.1100 0.3587 0.3587 0.3675 0.3675 0.1543 0.1685
0.1833 0.1833 0.1860 0.2170 0.2170 0.3042 0.2995 0.2665 0.2665 0.2416
0.2437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.02468155
Ewald energy TEWEN = 352971.70201426
-Hartree energ DENC = -402876.66208057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.83810584
PAW double counting = 61553.59100864 -59932.00269954
entropy T*S EENTRO = 0.00022315
eigenvalues EBANDS = -2546.75214880
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.31026216 eV
energy without entropy = -416.31048530 energy(sigma->0) = -416.31033654
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15272
total energy-change (2. order) :-0.5583298E-01 (-0.3591447E-02)
number of electron 674.0000009 magnetization -1.0328686
augmentation part 200.3241111 magnetization -1.0770540
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.048685 electrons x Angstroem
Tr[quadrupol] -14416.438761
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000069 eV
added-field ion interaction 2.879468 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25353E+00 rms(broyden)= 0.25352E+00
rms(prec ) = 0.27513E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8576
6.5512 6.1328 1.7574 1.7574 1.7209 1.3787 1.3787 0.6300 0.9112 0.9112
0.7271 0.7271 0.8771 0.8771 0.7637 0.7637 0.6398 0.6398 0.5332 0.5332
0.0593 0.4878 0.4191 0.4191 0.4519 0.1087 0.1944 0.1944 0.3531 0.3531
0.1544 0.1688 0.1752 0.1879 0.1915 0.3055 0.3055 0.2734 0.2610 0.2610
0.2409 0.2436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.53169147
Ewald energy TEWEN = 352971.70201426
-Hartree energ DENC = -402869.84536586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.72389965
PAW double counting = 61553.19723540 -59931.63433559
entropy T*S EENTRO = -0.00056041
eigenvalues EBANDS = -2552.99130739
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.36609514 eV
energy without entropy = -416.36553473 energy(sigma->0) = -416.36590833
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16065
total energy-change (2. order) : 0.4899287E-02 (-0.9966762E-02)
number of electron 674.0000009 magnetization -1.0481744
augmentation part 200.3212918 magnetization -0.6776694
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.012861 electrons x Angstroem
Tr[quadrupol] -14416.788666
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction -0.760690 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21573E+00 rms(broyden)= 0.21571E+00
rms(prec ) = 0.23755E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8496
6.5119 6.2787 1.7384 1.7384 1.7480 1.3766 1.3766 0.6545 1.0057 1.0057
0.7084 0.7084 0.9038 0.9038 0.7319 0.7319 0.6428 0.6428 0.0916 0.5255
0.5255 0.4903 0.4903 0.4836 0.4836 0.0768 0.0768 0.3445 0.3445 0.1546
0.2069 0.2069 0.1684 0.1765 0.1876 0.1916 0.3106 0.3106 0.2623 0.2623
0.2669 0.2411 0.2436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.89159778
Ewald energy TEWEN = 352971.70201426
-Hartree energ DENC = -402878.28306408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.63575377
PAW double counting = 61560.22179962 -59938.72970425
entropy T*S EENTRO = 0.00230394
eigenvalues EBANDS = -2540.75253021
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.36119585 eV
energy without entropy = -416.36349979 energy(sigma->0) = -416.36196383
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10821
total energy-change (2. order) : 0.2673043E-01 (-0.4625099E-04)
number of electron 674.0000009 magnetization -1.1077992
augmentation part 200.3209936 magnetization -0.7283604
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.011118 electrons x Angstroem
Tr[quadrupol] -14416.804751
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction -0.690751 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21475E+00 rms(broyden)= 0.21475E+00
rms(prec ) = 0.23733E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8492
6.6965 6.4391 1.8548 1.8548 1.7466 1.4027 1.4027 0.6149 0.8875 0.8875
0.7760 0.7760 0.9129 0.9129 0.1813 0.6863 0.6863 0.5950 0.5950 0.5849
0.5849 0.5128 0.5128 0.0503 0.4794 0.4558 0.3863 0.3863 0.1342 0.1342
0.3141 0.3117 0.2142 0.2142 0.1589 0.1694 0.1802 0.1802 0.2003 0.2665
0.2665 0.2502 0.2695 0.2400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.96153752
Ewald energy TEWEN = 352971.70201426
-Hartree energ DENC = -402878.94452701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.66110676
PAW double counting = 61560.79224401 -59939.30206320
entropy T*S EENTRO = 0.00245394
eigenvalues EBANDS = -2540.15786502
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.33446542 eV
energy without entropy = -416.33691937 energy(sigma->0) = -416.33528340
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10300
total energy-change (2. order) : 0.9352782E-02 (-0.1981241E-04)
number of electron 674.0000009 magnetization 1.2385337
augmentation part 200.3229383 magnetization 1.6267775
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.004605 electrons x Angstroem
Tr[quadrupol] -14416.763848
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.286127 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21842E+00 rms(broyden)= 0.21842E+00
rms(prec ) = 0.24239E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7385
4.9833 2.1638 1.9483 1.9483 1.4978 1.1017 1.1017 0.8974 0.8974 1.1078
0.8540 0.8540 0.8676 0.5753 0.5753 0.5888 0.5888 0.5841 0.5841 0.5206
0.4722 0.4722 0.4268 0.4268 0.0599 0.3820 0.1055 0.1143 0.1519 0.3275
0.1699 0.1791 0.2010 0.2959 0.2243 0.2778 0.2403 0.2610 0.2610 0.2517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.36616536
Ewald energy TEWEN = 352971.70201426
-Hartree energ DENC = -402877.36665515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.67591105
PAW double counting = 61559.59739941 -59938.10349525
entropy T*S EENTRO = 0.00256774
eigenvalues EBANDS = -2542.14965338
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.32511264 eV
energy without entropy = -416.32768038 energy(sigma->0) = -416.32596855
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17867
total energy-change (2. order) :-0.8308299E-01 (-0.1224043E-01)
number of electron 674.0000009 magnetization 1.2404209
augmentation part 200.3004794 magnetization 1.0426410
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.029008 electrons x Angstroem
Tr[quadrupol] -14416.201338
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000025 eV
added-field ion interaction 1.802256 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25062E+00 rms(broyden)= 0.25060E+00
rms(prec ) = 0.26731E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7356
4.9957 2.2517 1.9564 1.9564 1.5113 0.8570 0.8570 1.1879 0.9624 0.9624
1.0395 1.0395 1.0317 0.5297 0.5297 0.5880 0.5880 0.5689 0.5689 0.4721
0.4721 0.5013 0.4528 0.4528 0.0613 0.1179 0.1179 0.1497 0.3754 0.3300
0.3300 0.1701 0.1788 0.1982 0.2107 0.2924 0.2769 0.2621 0.2621 0.2402
0.2511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.45452383
Ewald energy TEWEN = 352971.70201426
-Hartree energ DENC = -402869.80313790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.64731766
PAW double counting = 61558.28273168 -59936.77746905
entropy T*S EENTRO = -0.00057122
eigenvalues EBANDS = -2551.86423821
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.40819563 eV
energy without entropy = -416.40762441 energy(sigma->0) = -416.40800522
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16340
total energy-change (2. order) :-0.2980488E-01 (-0.6875007E-03)
number of electron 674.0000009 magnetization 0.9650974
augmentation part 200.2865502 magnetization 0.7795899
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.020888 electrons x Angstroem
Tr[quadrupol] -14415.979547
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000013 eV
added-field ion interaction 1.297767 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24683E+00 rms(broyden)= 0.24683E+00
rms(prec ) = 0.26319E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7441
5.0026 2.3072 2.0053 2.0053 1.6216 1.6216 0.9409 0.9409 1.1192 1.0413
1.0413 0.7689 0.7689 0.4824 0.4824 0.5955 0.5955 0.5983 0.5983 0.5580
0.5580 0.4974 0.4974 0.4991 0.0593 0.3725 0.3725 0.1137 0.1137 0.1504
0.3228 0.1703 0.1787 0.1879 0.2124 0.2894 0.2860 0.2398 0.2476 0.2609
0.2609 0.2680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.95004651
Ewald energy TEWEN = 352971.70201426
-Hartree energ DENC = -402867.57479629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.59428285
PAW double counting = 61559.13936261 -59937.64466805
entropy T*S EENTRO = -0.00077703
eigenvalues EBANDS = -2553.55409868
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.43800050 eV
energy without entropy = -416.43722348 energy(sigma->0) = -416.43774149
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14658
total energy-change (2. order) : 0.5101044E-02 (-0.2400368E-03)
number of electron 674.0000009 magnetization 0.4990285
augmentation part 200.2793502 magnetization 0.3795674
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.012562 electrons x Angstroem
Tr[quadrupol] -14415.879741
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction 0.780436 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23641E+00 rms(broyden)= 0.23641E+00
rms(prec ) = 0.25234E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7521
5.0758 2.4328 2.0201 2.0201 1.6525 1.6525 1.2541 0.9589 0.9589 0.6924
0.6924 0.9583 0.9583 0.5990 0.5990 0.8227 0.6104 0.6104 0.5964 0.5964
0.4934 0.4934 0.5201 0.5129 0.0643 0.4459 0.1179 0.1179 0.3728 0.3728
0.1504 0.3199 0.1705 0.1788 0.1877 0.2105 0.2952 0.2899 0.2610 0.2610
0.2398 0.2468 0.2567
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.43272419
Ewald energy TEWEN = 352971.70201426
-Hartree energ DENC = -402867.35829030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57164689
PAW double counting = 61560.55583841 -59939.07246154
entropy T*S EENTRO = -0.00116442
eigenvalues EBANDS = -2553.21384026
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.43289946 eV
energy without entropy = -416.43173504 energy(sigma->0) = -416.43251132
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15287
total energy-change (2. order) :-0.4181045E-01 (-0.3057548E-03)
number of electron 674.0000009 magnetization -0.2931329
augmentation part 200.2808734 magnetization -0.3267607
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.020271 electrons x Angstroem
Tr[quadrupol] -14415.698833
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000012 eV
added-field ion interaction 1.259387 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23334E+00 rms(broyden)= 0.23334E+00
rms(prec ) = 0.24798E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7635
5.2336 3.0474 1.8748 1.8748 1.7766 1.4552 1.4552 0.8229 0.8229 0.9950
0.9950 0.9282 0.9282 0.5443 0.5443 0.8856 0.6175 0.6175 0.6071 0.6071
0.5086 0.5086 0.5327 0.5327 0.4613 0.0654 0.1197 0.1197 0.3654 0.3499
0.3499 0.1503 0.3157 0.1705 0.1785 0.1848 0.2104 0.2964 0.2707 0.2707
0.2572 0.2572 0.2388 0.2469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.91166777
Ewald energy TEWEN = 352971.70201426
-Hartree energ DENC = -402862.49626984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.51703840
PAW double counting = 61555.77199095 -59934.28295484
entropy T*S EENTRO = -0.00130292
eigenvalues EBANDS = -2558.54752701
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.47470991 eV
energy without entropy = -416.47340700 energy(sigma->0) = -416.47427561
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 75) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16066
total energy-change (2. order) :-0.7723526E-01 (-0.6983724E-03)
number of electron 674.0000009 magnetization -1.7856839
augmentation part 200.2784158 magnetization -1.6599159
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.011318 electrons x Angstroem
Tr[quadrupol] -14415.584167
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction 0.703145 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21289E+00 rms(broyden)= 0.21289E+00
rms(prec ) = 0.22766E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7667
6.5688 2.5367 1.3613 1.3613 1.4800 1.2303 1.2303 0.8403 0.8403 0.9815
0.9815 0.7099 0.7099 0.8061 0.8061 0.7020 0.7020 0.3844 0.3844 0.0572
0.5180 0.5180 0.4493 0.4493 0.4376 0.4376 0.1149 0.1468 0.3280 0.3280
0.1821 0.1821 0.1790 0.1911 0.2133 0.2864 0.2416 0.2527 0.2641 0.2732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.35543376
Ewald energy TEWEN = 352971.70201426
-Hartree energ DENC = -402860.39494940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.39791918
PAW double counting = 61552.21718378 -59930.71209719
entropy T*S EENTRO = -0.00069598
eigenvalues EBANDS = -2560.06738689
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.55194517 eV
energy without entropy = -416.55124919 energy(sigma->0) = -416.55171318
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 76) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17734
total energy-change (2. order) :-0.1243524E+00 (-0.5725096E-02)
number of electron 674.0000009 magnetization -1.4138548
augmentation part 200.2711129 magnetization -0.9928623
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.060233 electrons x Angstroem
Tr[quadrupol] -14415.897456
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000106 eV
added-field ion interaction -3.742203 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18921E+00 rms(broyden)= 0.18919E+00
rms(prec ) = 0.20258E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7599
6.5327 2.5562 1.3906 1.3906 1.5309 1.2686 1.2686 0.8193 0.8193 0.9583
0.9583 0.7294 0.7294 0.8351 0.7393 0.7393 0.3674 0.3674 0.6296 0.6178
0.5262 0.4781 0.4781 0.0557 0.4221 0.3887 0.3887 0.1154 0.1488 0.1765
0.1810 0.1810 0.2026 0.2026 0.3266 0.3200 0.2920 0.2420 0.2463 0.2641
0.2701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.90998342
Ewald energy TEWEN = 352971.70201426
-Hartree energ DENC = -402872.09023534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.16331485
PAW double counting = 61554.17332376 -59932.65964349
entropy T*S EENTRO = 0.00226234
eigenvalues EBANDS = -2543.82795072
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.67629760 eV
energy without entropy = -416.67855994 energy(sigma->0) = -416.67705171
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 77) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15609
total energy-change (2. order) : 0.2401618E-03 (-0.5814898E-03)
number of electron 674.0000009 magnetization -1.1439461
augmentation part 200.2654803 magnetization -0.8146507
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.061066 electrons x Angstroem
Tr[quadrupol] -14416.062109
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000109 eV
added-field ion interaction -3.611719 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18093E+00 rms(broyden)= 0.18093E+00
rms(prec ) = 0.19807E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7690
6.7005 2.5879 1.6900 1.4520 1.4520 1.2728 1.2728 0.8097 0.8097 1.0209
1.0209 0.8455 0.8455 0.8427 0.4599 0.4599 0.6097 0.6097 0.6783 0.6783
0.5339 0.4850 0.4850 0.0562 0.4059 0.4059 0.4221 0.0958 0.1310 0.3272
0.3213 0.1710 0.1782 0.1782 0.1937 0.2164 0.2921 0.2393 0.2647 0.2647
0.2595 0.2522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.04046422
Ewald energy TEWEN = 352971.70201426
-Hartree energ DENC = -402876.47635424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.17460946
PAW double counting = 61551.15151926 -59929.62684329
entropy T*S EENTRO = 0.00133238
eigenvalues EBANDS = -2539.59343281
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.67605744 eV
energy without entropy = -416.67738982 energy(sigma->0) = -416.67650157
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 78) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15246
total energy-change (2. order) :-0.3868457E-01 (-0.3748795E-03)
number of electron 674.0000009 magnetization -1.0427760
augmentation part 200.2529396 magnetization -0.7902633
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.101448 electrons x Angstroem
Tr[quadrupol] -14416.282296
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000301 eV
added-field ion interaction -6.605485 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16867E+00 rms(broyden)= 0.16867E+00
rms(prec ) = 0.18278E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7682
6.8702 2.4199 1.7746 1.5031 1.5031 1.3141 1.3141 0.8087 0.8087 1.0140
1.0140 0.5116 0.5116 0.8170 0.8055 0.8055 0.7546 0.7546 0.6140 0.6140
0.5361 0.4842 0.4842 0.0566 0.4300 0.4300 0.4223 0.0894 0.1522 0.1863
0.1863 0.1805 0.1805 0.1936 0.3205 0.3205 0.2240 0.2933 0.2933 0.2406
0.2657 0.2657 0.2635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.04650635
Ewald energy TEWEN = 352971.70201426
-Hartree energ DENC = -402885.83483789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.10557370
PAW double counting = 61548.54722627 -59927.01462286
entropy T*S EENTRO = 0.00052944
eigenvalues EBANDS = -2527.21776460
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.71474201 eV
energy without entropy = -416.71527146 energy(sigma->0) = -416.71491849
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 79) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13457
total energy-change (2. order) :-0.2039644E-01 (-0.1488637E-03)
number of electron 674.0000009 magnetization -0.8839117
augmentation part 200.2461478 magnetization -0.6612011
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.127071 electrons x Angstroem
Tr[quadrupol] -14416.376823
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000472 eV
added-field ion interaction -9.411290 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15863E+00 rms(broyden)= 0.15863E+00
rms(prec ) = 0.17168E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7603
6.4725 2.1678 2.1678 1.5287 1.5287 1.3627 1.3627 1.0006 1.0006 0.7775
0.7775 0.5822 0.5822 0.8671 0.8671 0.7928 0.7394 0.7394 0.6171 0.6171
0.5314 0.5314 0.5302 0.0565 0.0916 0.4465 0.4042 0.4042 0.1551 0.1721
0.1799 0.1799 0.1943 0.2467 0.2467 0.3091 0.3091 0.3065 0.3065 0.2377
0.2377 0.2857 0.2767 0.2636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.24052993
Ewald energy TEWEN = 352971.70201426
-Hartree energ DENC = -402891.55611854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.06128400
PAW double counting = 61546.75616882 -59925.22375701
entropy T*S EENTRO = 0.00032424
eigenvalues EBANDS = -2518.66621748
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.73513845 eV
energy without entropy = -416.73546270 energy(sigma->0) = -416.73524654
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 80) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13007
total energy-change (2. order) :-0.8932571E-02 (-0.1165132E-03)
number of electron 674.0000009 magnetization 1.4939235
augmentation part 200.2399651 magnetization 1.6727228
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.151338 electrons x Angstroem
Tr[quadrupol] -14416.507192
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000670 eV
added-field ion interaction -12.111610 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14946E+00 rms(broyden)= 0.14945E+00
rms(prec ) = 0.16188E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7842
6.7408 2.6668 2.0040 1.4431 1.4431 1.1219 1.1219 1.1314 0.9219 0.9219
0.6145 0.6145 0.8320 0.8320 0.7098 0.7098 0.7481 0.4115 0.4115 0.5948
0.0394 0.0685 0.4614 0.4614 0.4601 0.4168 0.1642 0.1668 0.1780 0.1923
0.3244 0.3244 0.3118 0.2228 0.2891 0.2416 0.2539 0.2602 0.2686 0.2686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.54001289
Ewald energy TEWEN = 352971.70201426
-Hartree energ DENC = -402897.74134649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.03394774
PAW double counting = 61544.40159089 -59922.86803607
entropy T*S EENTRO = 0.00007760
eigenvalues EBANDS = -2509.76296517
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.74407103 eV
energy without entropy = -416.74414863 energy(sigma->0) = -416.74409689
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 81) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17919
total energy-change (2. order) : 0.2845389E+00 (-0.2403210E-01)
number of electron 674.0000009 magnetization 0.9098433
augmentation part 200.1056794 magnetization 0.5198132
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.495454 electrons x Angstroem
Tr[quadrupol] -14418.741569
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007181 eV
added-field ion interaction -33.738368 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12942E+00 rms(broyden)= 0.12938E+00
rms(prec ) = 0.14138E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7790
6.6436 2.5640 2.0425 1.4615 1.4615 1.1734 1.1734 1.1380 0.9882 0.9882
0.8813 0.5891 0.5891 0.7583 0.7583 0.7513 0.7513 0.4297 0.4297 0.5994
0.0370 0.0690 0.4720 0.4720 0.4642 0.4642 0.3426 0.3426 0.1659 0.1659
0.1775 0.1923 0.2141 0.3163 0.3020 0.2846 0.2422 0.2621 0.2621 0.2668
0.2515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.90674259
Ewald energy TEWEN = 352971.70201426
-Hartree energ DENC = -402982.73872457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.12485596
PAW double counting = 61517.89188332 -59896.35595734
entropy T*S EENTRO = 0.00368067
eigenvalues EBANDS = -2402.94466038
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.45953216 eV
energy without entropy = -416.46321284 energy(sigma->0) = -416.46075905
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 82) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16532
total energy-change (2. order) :-0.2959464E-01 (-0.6525767E-03)
number of electron 674.0000009 magnetization 0.9585733
augmentation part 200.1296410 magnetization 0.6903150
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.473729 electrons x Angstroem
Tr[quadrupol] -14418.985684
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006565 eV
added-field ion interaction -29.432104 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76347E-01 rms(broyden)= 0.76341E-01
rms(prec ) = 0.79959E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7885
6.9977 2.4094 2.0502 1.6302 1.6302 1.1441 1.1441 1.1386 0.9958 0.9958
0.9036 0.8210 0.8210 0.5615 0.5615 0.7401 0.7401 0.7252 0.4458 0.4458
0.0341 0.0688 0.5217 0.4901 0.4601 0.4601 0.4197 0.1661 0.1661 0.1775
0.1918 0.2116 0.3422 0.3237 0.3237 0.3040 0.2427 0.2468 0.2533 0.2696
0.2696 0.2715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.21362310
Ewald energy TEWEN = 352971.70201426
-Hartree energ DENC = -402980.37035219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.07041832
PAW double counting = 61509.35453296 -59887.82112061
entropy T*S EENTRO = 0.00097421
eigenvalues EBANDS = -2409.58985017
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.48912680 eV
energy without entropy = -416.49010101 energy(sigma->0) = -416.48945154
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 83) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14183
total energy-change (2. order) :-0.8003825E-01 (-0.1919318E-03)
number of electron 674.0000009 magnetization 0.7171797
augmentation part 200.1315520 magnetization 0.4514719
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.489928 electrons x Angstroem
Tr[quadrupol] -14419.416060
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007022 eV
added-field ion interaction -28.976807 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70473E-01 rms(broyden)= 0.70471E-01
rms(prec ) = 0.74519E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7870
6.8141 2.1847 2.1847 1.8234 1.8234 1.1346 1.1346 1.0115 1.0115 1.1320
0.8494 0.8494 0.8882 0.8882 0.5578 0.5578 0.7598 0.7370 0.4590 0.4590
0.0354 0.5330 0.4783 0.4783 0.4971 0.0692 0.4390 0.3645 0.1658 0.1658
0.1744 0.1867 0.1922 0.3263 0.3263 0.3007 0.3007 0.2400 0.2467 0.2532
0.2709 0.2709 0.2669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.66846381
Ewald energy TEWEN = 352971.70201426
-Hartree energ DENC = -402987.79558329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.98875227
PAW double counting = 61501.87672952 -59880.33433156
entropy T*S EENTRO = 0.00101002
eigenvalues EBANDS = -2402.62685339
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.56916505 eV
energy without entropy = -416.57017507 energy(sigma->0) = -416.56950172
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 84) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14539
total energy-change (2. order) : 0.2762251E-01 (-0.1986785E-03)
number of electron 674.0000009 magnetization 0.7092813
augmentation part 200.1333957 magnetization 0.4860072
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.522718 electrons x Angstroem
Tr[quadrupol] -14419.781812
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007994 eV
added-field ion interaction -30.916150 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52394E-01 rms(broyden)= 0.52391E-01
rms(prec ) = 0.58318E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7896
6.8729 2.1703 2.1703 1.8869 1.8869 1.1458 1.1458 0.9667 0.9667 1.0477
1.0477 1.0794 0.5992 0.5992 0.8168 0.8168 0.7447 0.6713 0.6713 0.4651
0.4651 0.0341 0.0616 0.5278 0.5006 0.4802 0.4802 0.4159 0.1660 0.1660
0.1763 0.1787 0.1921 0.3505 0.3258 0.3258 0.3026 0.3026 0.2363 0.2449
0.2517 0.2517 0.2670 0.2659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.72814861
Ewald energy TEWEN = 352971.70201426
-Hartree energ DENC = -402995.55444078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.00322120
PAW double counting = 61489.39591229 -59867.85192545
entropy T*S EENTRO = 0.00182384
eigenvalues EBANDS = -2392.91692982
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.54154254 eV
energy without entropy = -416.54336639 energy(sigma->0) = -416.54215049
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 85) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11859
total energy-change (2. order) :-0.1356269E-01 (-0.3700518E-04)
number of electron 674.0000009 magnetization 0.3916463
augmentation part 200.1307201 magnetization 0.1753051
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.541538 electrons x Angstroem
Tr[quadrupol] -14420.011759
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008580 eV
added-field ion interaction -32.029274 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51542E-01 rms(broyden)= 0.51540E-01
rms(prec ) = 0.58223E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7292
2.8556 2.8556 2.1313 1.6846 1.6846 1.1663 1.1663 1.1825 0.7835 0.7835
0.9907 0.9144 0.9144 0.7833 0.7833 0.7894 0.7894 0.6512 0.0450 0.5257
0.5257 0.0854 0.4397 0.4397 0.3384 0.3384 0.1658 0.1805 0.1734 0.1910
0.2135 0.3476 0.3204 0.3204 0.2473 0.2473 0.2510 0.2656 0.2920 0.3057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.61443881
Ewald energy TEWEN = 352971.70201426
-Hartree energ DENC = -403001.23099993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.99600166
PAW double counting = 61487.01377096 -59865.47228036
entropy T*S EENTRO = 0.00308764
eigenvalues EBANDS = -2386.13177159
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.55510523 eV
energy without entropy = -416.55819287 energy(sigma->0) = -416.55613444
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 86) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14016
total energy-change (2. order) :-0.2297615E-01 (-0.3807221E-03)
number of electron 674.0000009 magnetization 0.1857638
augmentation part 200.1337571 magnetization 0.0631004
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.535869 electrons x Angstroem
Tr[quadrupol] -14420.009801
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008401 eV
added-field ion interaction -31.693961 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33442E-01 rms(broyden)= 0.33433E-01
rms(prec ) = 0.39807E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7303
2.8871 2.1570 2.1570 2.1816 2.1816 1.1542 1.1542 1.1889 0.7620 0.7620
0.9612 0.9612 0.9599 0.7938 0.7938 0.8095 0.8095 0.5854 0.5854 0.5197
0.5197 0.0403 0.4609 0.0855 0.3356 0.3356 0.3515 0.3215 0.3215 0.3217
0.1661 0.1713 0.1801 0.1909 0.2098 0.2934 0.2472 0.2472 0.2456 0.2657
0.2657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.94993060
Ewald energy TEWEN = 352971.70201426
-Hartree energ DENC = -403000.25456185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.97833571
PAW double counting = 61493.53817955 -59871.99757993
entropy T*S EENTRO = 0.00041934
eigenvalues EBANDS = -2387.44545238
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.57808138 eV
energy without entropy = -416.57850072 energy(sigma->0) = -416.57822116
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 87) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13170
total energy-change (2. order) :-0.3826061E-01 (-0.1050496E-03)
number of electron 674.0000009 magnetization 0.2568050
augmentation part 200.1400210 magnetization 0.1913458
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.540236 electrons x Angstroem
Tr[quadrupol] -14420.173353
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008538 eV
added-field ion interaction -31.952228 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21437E-01 rms(broyden)= 0.21433E-01
rms(prec ) = 0.26601E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7448
4.0197 2.2072 2.2072 2.0161 2.0161 1.1446 1.1446 1.1278 0.7197 0.7197
0.9876 0.9876 0.8311 0.8311 0.8953 0.8953 0.8526 0.6527 0.6527 0.0399
0.5237 0.5237 0.0853 0.4526 0.3837 0.3369 0.3369 0.1660 0.1703 0.1766
0.1846 0.1914 0.2104 0.3235 0.3235 0.3247 0.2867 0.2519 0.2519 0.2525
0.2671 0.3081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.69152616
Ewald energy TEWEN = 352971.70201426
-Hartree energ DENC = -403002.62339284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.94177524
PAW double counting = 61493.48224861 -59871.94247035
entropy T*S EENTRO = -0.00010169
eigenvalues EBANDS = -2384.81857469
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.61634199 eV
energy without entropy = -416.61624030 energy(sigma->0) = -416.61630809
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 88) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12198
total energy-change (2. order) :-0.4294507E-01 (-0.5228966E-04)
number of electron 674.0000009 magnetization 0.2070965
augmentation part 200.1411446 magnetization 0.1341602
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.547198 electrons x Angstroem
Tr[quadrupol] -14420.261648
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008760 eV
added-field ion interaction -33.996676 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16330E-01 rms(broyden)= 0.16329E-01
rms(prec ) = 0.19803E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7561
4.0594 2.5125 2.5125 2.0527 1.5270 1.3967 1.1419 1.1419 1.1146 1.1146
0.7462 0.7462 0.8931 0.8931 0.8067 0.8067 0.7815 0.7077 0.7077 0.0398
0.5335 0.5335 0.5156 0.4558 0.0853 0.3260 0.3260 0.3557 0.3380 0.3186
0.3186 0.1660 0.1675 0.1739 0.1774 0.1910 0.2109 0.3159 0.2771 0.2675
0.2527 0.2527 0.2529
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.64685634
Ewald energy TEWEN = 352971.70201426
-Hartree energ DENC = -403006.21273333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.90711292
PAW double counting = 61494.70680019 -59873.16997831
entropy T*S EENTRO = -0.00008557
eigenvalues EBANDS = -2379.18990687
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.65928706 eV
energy without entropy = -416.65920148 energy(sigma->0) = -416.65925853
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 89) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10769
total energy-change (2. order) :-0.1021909E-01 (-0.1507441E-04)
number of electron 674.0000009 magnetization 0.1727204
augmentation part 200.1423261 magnetization 0.1115183
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.556124 electrons x Angstroem
Tr[quadrupol] -14420.417584
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009048 eV
added-field ion interaction -34.551206 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10962E-01 rms(broyden)= 0.10961E-01
rms(prec ) = 0.11871E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7694
4.0503 2.6161 2.6161 2.0431 1.5749 1.5749 1.1863 1.1863 1.1822 1.0452
1.0452 0.8220 0.8220 0.9944 0.7473 0.7473 0.8349 0.6979 0.6833 0.6833
0.0376 0.5232 0.5232 0.0851 0.4628 0.4433 0.3259 0.3259 0.1654 0.1660
0.1720 0.1776 0.1907 0.2042 0.3350 0.3228 0.3228 0.3161 0.3105 0.2521
0.2521 0.2515 0.2680 0.2680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.09203882
Ewald energy TEWEN = 352971.70201426
-Hartree energ DENC = -403009.45902077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.89670149
PAW double counting = 61493.36034000 -59871.82684268
entropy T*S EENTRO = 0.00029510
eigenvalues EBANDS = -2375.38566569
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.66950615 eV
energy without entropy = -416.66980125 energy(sigma->0) = -416.66960452
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 90) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10188
total energy-change (2. order) :-0.1140032E-01 (-0.1274102E-04)
number of electron 674.0000009 magnetization 0.0678565
augmentation part 200.1434234 magnetization 0.0157685
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.565700 electrons x Angstroem
Tr[quadrupol] -14420.462099
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009362 eV
added-field ion interaction -36.834017 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93230E-02 rms(broyden)= 0.93220E-02
rms(prec ) = 0.99533E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7658
4.3555 2.6587 1.6828 1.6828 1.6130 1.6130 1.3738 1.3738 1.0652 1.0290
1.0290 0.8440 0.8440 0.6900 0.6900 0.4770 0.4770 0.6090 0.6090 0.6165
0.0400 0.5120 0.0858 0.4574 0.3685 0.3685 0.1738 0.1686 0.1660 0.1847
0.1951 0.3464 0.3354 0.3138 0.2859 0.2719 0.2719 0.2449 0.2555 0.2543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1316.80891350
Ewald energy TEWEN = 352971.70201426
-Hartree energ DENC = -403012.12332911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.88385929
PAW double counting = 61492.31223602 -59870.77951268
entropy T*S EENTRO = 0.00085665
eigenvalues EBANDS = -2370.43657773
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.68090647 eV
energy without entropy = -416.68176313 energy(sigma->0) = -416.68119202
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 91) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11446
total energy-change (2. order) :-0.7722537E-02 (-0.2774490E-04)
number of electron 674.0000009 magnetization 0.0211271
augmentation part 200.1449451 magnetization -0.0022626
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.577902 electrons x Angstroem
Tr[quadrupol] -14419.971434
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009771 eV
added-field ion interaction -49.698252 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96157E-02 rms(broyden)= 0.96144E-02
rms(prec ) = 0.11932E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7706
4.8648 2.6580 1.7195 1.7195 1.5573 1.5573 1.4328 1.4328 1.0618 1.0158
1.0158 0.8158 0.8158 0.6856 0.6856 0.4722 0.4722 0.7163 0.6298 0.6298
0.0369 0.5056 0.0842 0.4215 0.4215 0.3852 0.1660 0.1686 0.1739 0.1823
0.1952 0.3533 0.3332 0.3110 0.3110 0.2733 0.2733 0.2860 0.2439 0.2551
0.2540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1303.94427007
Ewald energy TEWEN = 352971.70201426
-Hartree energ DENC = -403014.36788084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.87560111
PAW double counting = 61492.15551225 -59870.61762569
entropy T*S EENTRO = 0.00127128
eigenvalues EBANDS = -2355.33242476
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.68862901 eV
energy without entropy = -416.68990029 energy(sigma->0) = -416.68905277
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 92) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8432
total energy-change (2. order) :-0.9011789E-04 (-0.4466587E-05)
number of electron 674.0000009 magnetization 0.0262016
augmentation part 200.1456116 magnetization 0.0122561
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.580505 electrons x Angstroem
Tr[quadrupol] -14419.742603
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009859 eV
added-field ion interaction -55.118141 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79594E-02 rms(broyden)= 0.79590E-02
rms(prec ) = 0.86767E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7992
5.5981 2.8475 1.7448 1.7448 1.8608 1.8608 1.5755 1.1760 1.0526 0.9755
0.9755 0.8707 0.8707 0.8422 0.4987 0.4987 0.6702 0.6702 0.6411 0.6411
0.0396 0.5042 0.5042 0.4538 0.0842 0.3695 0.3695 0.1655 0.1683 0.1774
0.1774 0.1878 0.1963 0.3315 0.3161 0.3161 0.2882 0.2733 0.2733 0.2443
0.2552 0.2540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1298.52429252
Ewald energy TEWEN = 352971.70201426
-Hartree energ DENC = -403014.96808418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.87387719
PAW double counting = 61491.90044008 -59870.36204860
entropy T*S EENTRO = 0.00159636
eigenvalues EBANDS = -2349.31144007
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.68871913 eV
energy without entropy = -416.69031548 energy(sigma->0) = -416.68925125
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 93) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8794
total energy-change (2. order) :-0.2150883E-02 (-0.6557034E-05)
number of electron 674.0000009 magnetization 0.0460828
augmentation part 200.1477565 magnetization 0.0325295
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 -0.588164 electrons x Angstroem
Tr[quadrupol] -14419.575633
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010121 eV
added-field ion interaction -61.109967 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81460E-02 rms(broyden)= 0.81397E-02
rms(prec ) = 0.87421E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7922
5.0999 3.0060 2.1688 1.8668 1.8668 1.7175 1.6001 1.1805 1.0395 0.9654
0.9654 0.8580 0.8580 0.8439 0.7349 0.7349 0.5633 0.5633 0.6229 0.6229
0.0211 0.5262 0.5262 0.0598 0.4240 0.4240 0.3770 0.1636 0.1636 0.1738
0.1769 0.1823 0.1912 0.3321 0.3282 0.3164 0.2222 0.2423 0.2423 0.2557
0.2747 0.2747 0.2888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1292.53220460
Ewald energy TEWEN = 352971.70201426
-Hartree energ DENC = -403017.75860909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.87223329
PAW double counting = 61491.46984106 -59869.92897032
entropy T*S EENTRO = 0.00323155
eigenvalues EBANDS = -2340.53344867
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.69087001 eV
energy without entropy = -416.69410156 energy(sigma->0) = -416.69194719
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 94) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8274
total energy-change (2. order) :-0.3625466E-04 (-0.5682235E-05)
number of electron 674.0000009 magnetization 0.0430642
augmentation part 200.1475963 magnetization 0.0255056
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 -0.594744 electrons x Angstroem
Tr[quadrupol] -14419.533219
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010348 eV
added-field ion interaction -63.568163 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92017E-02 rms(broyden)= 0.91981E-02
rms(prec ) = 0.97652E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7835
5.1170 2.9078 2.1369 1.9534 1.9534 1.7175 1.6007 1.1846 1.0067 1.0067
1.0488 0.2157 0.8926 0.8926 0.8558 0.6643 0.6643 0.5702 0.5702 0.6030
0.6030 0.5134 0.5134 0.0614 0.0843 0.4675 0.4205 0.1646 0.1652 0.1748
0.1756 0.1816 0.1946 0.3241 0.3241 0.3296 0.3296 0.3166 0.2406 0.2666
0.2666 0.2559 0.2559 0.2811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1290.07378098
Ewald energy TEWEN = 352971.70201426
-Hartree energ DENC = -403019.61479946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.87178177
PAW double counting = 61490.89106561 -59869.34852969
entropy T*S EENTRO = 0.00461385
eigenvalues EBANDS = -2336.22146690
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.69090626 eV
energy without entropy = -416.69552011 energy(sigma->0) = -416.69244421
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 95) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6605
total energy-change (2. order) :-0.2248339E-03 (-0.1132118E-05)
number of electron 674.0000009 magnetization 0.1555265
augmentation part 200.1485224 magnetization 0.1387192
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 -0.591801 electrons x Angstroem
Tr[quadrupol] -14419.424247
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010246 eV
added-field ion interaction -65.019263 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89210E-02 rms(broyden)= 0.89206E-02
rms(prec ) = 0.97176E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7066
3.0938 2.3147 2.3147 1.7632 1.7632 1.6090 1.2611 1.0374 1.0374 0.1695
1.0117 0.7108 0.7108 0.8325 0.7691 0.7467 0.7467 0.5929 0.0072 0.4694
0.4694 0.4208 0.4208 0.0905 0.3587 0.3257 0.1628 0.1664 0.1713 0.1854
0.1879 0.1969 0.2232 0.3104 0.2595 0.2595 0.2538 0.2758 0.2791 0.2849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1288.62278327
Ewald energy TEWEN = 352971.70201426
-Hartree energ DENC = -403018.73910193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.87220220
PAW double counting = 61491.26842185 -59869.72731160
entropy T*S EENTRO = 0.00407088
eigenvalues EBANDS = -2335.64484335
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.69113110 eV
energy without entropy = -416.69520198 energy(sigma->0) = -416.69248806
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 96) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11703
total energy-change (2. order) :-0.5821019E-03 (-0.4316086E-04)
number of electron 674.0000009 magnetization 0.0638173
augmentation part 200.1434375 magnetization 0.0300255
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 -0.574310 electrons x Angstroem
Tr[quadrupol] -14419.307069
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009649 eV
added-field ion interaction -63.097571 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66116E-02 rms(broyden)= 0.65886E-02
rms(prec ) = 0.68499E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7121
3.5495 2.2117 2.2117 1.8565 1.8565 1.5418 1.0953 1.0953 1.1322 0.9631
0.8737 0.8737 0.1083 0.7401 0.7401 0.7388 0.6268 0.6268 0.3454 0.3454
0.0459 0.4740 0.4740 0.4002 0.3572 0.3572 0.3331 0.3259 0.1642 0.1690
0.1690 0.1761 0.1893 0.1885 0.2228 0.2961 0.2586 0.2586 0.2558 0.2791
0.2673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1290.54507219
Ewald energy TEWEN = 352971.70201426
-Hartree energ DENC = -403014.40651618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.87773011
PAW double counting = 61494.42417902 -59872.88826844
entropy T*S EENTRO = 0.00033016
eigenvalues EBANDS = -2341.89688764
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.69171320 eV
energy without entropy = -416.69204336 energy(sigma->0) = -416.69182325
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 97) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9684
total energy-change (2. order) :-0.8104589E-03 (-0.1154349E-04)
number of electron 674.0000009 magnetization 0.0259473
augmentation part 200.1472638 magnetization 0.0122696
DIPCOR: dipole corrections for dipol
direction 3 min pos 281,
dipolmoment 0.000000 0.000000 -0.568239 electrons x Angstroem
Tr[quadrupol] -14419.173697
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009446 eV
added-field ion interaction -64.126014 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57293E-02 rms(broyden)= 0.57256E-02
rms(prec ) = 0.63916E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7267
3.7712 2.4210 2.4210 1.8717 1.8717 1.5419 1.1157 1.1157 1.1309 0.9183
0.9183 0.9304 0.1284 0.8281 0.4416 0.4416 0.7219 0.7219 0.6089 0.6089
0.0535 0.4740 0.4740 0.3938 0.3938 0.3386 0.3386 0.1627 0.1684 0.1669
0.1763 0.1884 0.1910 0.3335 0.3157 0.2326 0.2580 0.2580 0.2788 0.2788
0.2593 0.2565
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1289.51683156
Ewald energy TEWEN = 352971.70201426
-Hartree energ DENC = -403012.31975168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.87521511
PAW double counting = 61494.62496436 -59873.08944960
entropy T*S EENTRO = -0.00012236
eigenvalues EBANDS = -2342.95285863
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.69252366 eV
energy without entropy = -416.69240130 energy(sigma->0) = -416.69248287
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 98) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7595
total energy-change (2. order) : 0.3831833E-04 (-0.3393182E-05)
number of electron 674.0000009 magnetization -0.0006031
augmentation part 200.1461732 magnetization -0.0074894
DIPCOR: dipole corrections for dipol
direction 3 min pos 281,
dipolmoment 0.000000 0.000000 -0.570004 electrons x Angstroem
Tr[quadrupol] -14419.175348
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009505 eV
added-field ion interaction -64.325245 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40552E-02 rms(broyden)= 0.40544E-02
rms(prec ) = 0.48549E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7539
4.4503 2.5692 2.5692 1.8447 1.8447 1.6236 1.2450 1.1046 1.1046 1.0366
1.0366 0.1493 0.8875 0.8875 0.7507 0.6995 0.6995 0.4720 0.4720 0.5407
0.4966 0.4966 0.0503 0.4370 0.3981 0.1638 0.1669 0.1669 0.1745 0.1870
0.1904 0.3543 0.3543 0.3154 0.3154 0.3299 0.2282 0.2845 0.2845 0.2580
0.2580 0.2563 0.2626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1289.31754224
Ewald energy TEWEN = 352971.70201426
-Hartree energ DENC = -403012.64427598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.87357072
PAW double counting = 61494.37472716 -59872.83801202
entropy T*S EENTRO = -0.00000648
eigenvalues EBANDS = -2342.42867856
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.69248534 eV
energy without entropy = -416.69247886 energy(sigma->0) = -416.69248318
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 99) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7906
total energy-change (2. order) :-0.2316663E-03 (-0.4625413E-05)
number of electron 674.0000009 magnetization -0.0111707
augmentation part 200.1445279 magnetization -0.0130671
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 -0.574006 electrons x Angstroem
Tr[quadrupol] -14419.276963
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009639 eV
added-field ion interaction -63.064196 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27128E-02 rms(broyden)= 0.27102E-02
rms(prec ) = 0.33244E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7738
5.1848 2.5793 2.3632 1.8403 1.8403 1.6947 1.6947 1.1517 1.0919 1.0919
0.9735 0.1459 0.8199 0.8199 0.8554 0.7436 0.7436 0.4436 0.4436 0.5660
0.5660 0.0504 0.4919 0.4919 0.4424 0.4001 0.3584 0.3584 0.1632 0.1669
0.1669 0.1746 0.1871 0.1907 0.3333 0.2289 0.3114 0.2586 0.2586 0.2542
0.2591 0.2812 0.2812 0.2835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1290.57845718
Ewald energy TEWEN = 352971.70201426
-Hartree energ DENC = -403013.68718346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.87169204
PAW double counting = 61494.24369894 -59872.70594769
entropy T*S EENTRO = 0.00034700
eigenvalues EBANDS = -2342.64642859
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.69271701 eV
energy without entropy = -416.69306401 energy(sigma->0) = -416.69283267
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 100) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7510
total energy-change (2. order) :-0.5117269E-03 (-0.2850060E-05)
number of electron 674.0000009 magnetization 0.0142320
augmentation part 200.1439434 magnetization 0.0149674
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.570854 electrons x Angstroem
Tr[quadrupol] -14420.855091
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009534 eV
added-field ion interaction -32.059915 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62421E-02 rms(broyden)= 0.62415E-02
rms(prec ) = 0.91215E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7113
3.4202 2.9018 1.7875 1.6132 1.6132 1.4494 1.4494 1.0262 1.0262 1.0528
0.9560 0.1485 0.7915 0.6940 0.6940 0.5979 0.5979 0.5321 0.5149 0.5149
0.0490 0.4209 0.3949 0.3522 0.3314 0.2788 0.2788 0.3151 0.2927 0.2827
0.2675 0.2675 0.2599 0.2334 0.1944 0.1833 0.1598 0.1754 0.1673 0.1644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.58284433
Ewald energy TEWEN = 352971.70201426
-Hartree energ DENC = -403014.49443270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.86999842
PAW double counting = 61494.19181833 -59872.65397655
entropy T*S EENTRO = 0.00063997
eigenvalues EBANDS = -2372.84276812
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.69322873 eV
energy without entropy = -416.69386871 energy(sigma->0) = -416.69344206
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 101) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6550
total energy-change (2. order) :-0.3614501E-04 (-0.1031680E-05)
number of electron 674.0000009 magnetization 0.0095725
augmentation part 200.1436185 magnetization 0.0048051
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.574516 electrons x Angstroem
Tr[quadrupol] -14420.149745
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009656 eV
added-field ion interaction -45.978795 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15377E-02 rms(broyden)= 0.15366E-02
rms(prec ) = 0.17463E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7377
4.4834 2.9199 1.6308 1.6308 1.6424 1.6424 1.4520 1.0841 1.0841 1.0527
0.9490 0.1358 0.8112 0.7502 0.7502 0.5425 0.5425 0.5809 0.5809 0.0225
0.5060 0.4791 0.3988 0.3988 0.3535 0.3314 0.2818 0.2818 0.3130 0.2876
0.2789 0.2616 0.2616 0.2602 0.2236 0.1966 0.1752 0.1752 0.1678 0.1620
0.1645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1307.66384097
Ewald energy TEWEN = 352971.70201426
-Hartree energ DENC = -403014.43496615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.87020563
PAW double counting = 61494.20723724 -59872.66934553
entropy T*S EENTRO = 0.00078680
eigenvalues EBANDS = -2358.98367143
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.69326488 eV
energy without entropy = -416.69405168 energy(sigma->0) = -416.69352715
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 102) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6656
total energy-change (2. order) :-0.3911927E-03 (-0.1180404E-05)
number of electron 674.0000009 magnetization 0.0067449
augmentation part 200.1436720 magnetization 0.0033873
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.575331 electrons x Angstroem
Tr[quadrupol] -14421.217247
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009684 eV
added-field ion interaction -25.445047 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15245E-02 rms(broyden)= 0.15230E-02
rms(prec ) = 0.20346E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7578
5.1064 2.9074 1.6845 1.6845 1.6515 1.6515 1.4544 1.0519 1.0519 1.0927
0.9872 0.9820 0.1436 0.7924 0.7095 0.7095 0.5944 0.5944 0.0259 0.5581
0.5581 0.4825 0.4084 0.4008 0.4008 0.3468 0.3318 0.3129 0.2682 0.2682
0.2776 0.2776 0.2665 0.2665 0.2567 0.2270 0.1964 0.1768 0.1768 0.1672
0.1628 0.1642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.19756137
Ewald energy TEWEN = 352971.70201426
-Hartree energ DENC = -403015.12531060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.86882541
PAW double counting = 61494.08212998 -59872.54416013
entropy T*S EENTRO = 0.00122651
eigenvalues EBANDS = -2378.82657619
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.69365607 eV
energy without entropy = -416.69488258 energy(sigma->0) = -416.69406491
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 103) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7147
total energy-change (2. order) :-0.3275909E-03 (-0.1808301E-05)
number of electron 674.0000009 magnetization 0.0043314
augmentation part 200.1444663 magnetization 0.0021150
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.580045 electrons x Angstroem
Tr[quadrupol] -14421.676580
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009843 eV
added-field ion interaction -17.000328 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30665E-02 rms(broyden)= 0.30640E-02
rms(prec ) = 0.41012E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7942
6.3272 2.9117 1.8648 1.8648 1.6499 1.6499 1.5196 1.2709 1.0170 1.0170
1.0396 0.1559 0.9143 0.8404 0.6561 0.6561 0.7505 0.7505 0.0151 0.5514
0.5514 0.4823 0.4090 0.4090 0.4114 0.3806 0.2416 0.2416 0.1656 0.1688
0.1688 0.1713 0.1713 0.1925 0.3341 0.2390 0.2561 0.2716 0.2716 0.3109
0.2877 0.2969 0.2969
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.64212130
Ewald energy TEWEN = 352971.70201426
-Hartree energ DENC = -403015.67755933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.86756644
PAW double counting = 61493.99173910 -59872.45387029
entropy T*S EENTRO = 0.00190547
eigenvalues EBANDS = -2386.71853393
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.69398366 eV
energy without entropy = -416.69588913 energy(sigma->0) = -416.69461882
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 104) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7160
total energy-change (2. order) :-0.2620629E-03 (-0.1899159E-05)
number of electron 674.0000009 magnetization 0.0043452
augmentation part 200.1459967 magnetization 0.0030189
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.585231 electrons x Angstroem
Tr[quadrupol] -14421.793827
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010020 eV
added-field ion interaction -15.406205 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55943E-02 rms(broyden)= 0.55911E-02
rms(prec ) = 0.75798E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8007
6.6315 2.8813 2.0571 1.8183 1.6558 1.6558 1.5545 1.2835 1.0391 1.0391
1.0420 0.9675 0.9675 0.1480 0.7881 0.7393 0.6656 0.6656 0.0066 0.5773
0.5773 0.4916 0.4373 0.4140 0.4140 0.1759 0.1759 0.1871 0.1871 0.1642
0.1674 0.1718 0.1844 0.3815 0.3609 0.2377 0.2565 0.2565 0.2838 0.2838
0.2768 0.3102 0.3206 0.3292
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.23606804
Ewald energy TEWEN = 352971.70201426
-Hartree energ DENC = -403016.33510160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.86644000
PAW double counting = 61493.90909188 -59872.37110725
entropy T*S EENTRO = 0.00277433
eigenvalues EBANDS = -2387.65505870
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.69424573 eV
energy without entropy = -416.69702005 energy(sigma->0) = -416.69517050
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 105) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5213
total energy-change (2. order) : 0.1038895E-04 (-0.3363044E-06)
number of electron 674.0000009 magnetization 0.0033365
augmentation part 200.1463557 magnetization 0.0019368
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.586099 electrons x Angstroem
Tr[quadrupol] -14421.890020
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010050 eV
added-field ion interaction -13.680345 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56291E-02 rms(broyden)= 0.56284E-02
rms(prec ) = 0.75235E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8066
6.4481 2.6603 2.3209 1.7209 1.7209 1.5388 1.4242 1.1959 1.0881 1.0881
0.9205 0.1225 0.1225 0.7349 0.7349 0.7598 0.7033 0.6543 0.0065 0.5152
0.4655 0.4655 0.4110 0.4110 0.3800 0.1447 0.1642 0.1698 0.1698 0.1882
0.1974 0.3402 0.3402 0.2414 0.3073 0.3032 0.2569 0.2835 0.2720 0.2720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.96189816
Ewald energy TEWEN = 352971.70201426
-Hartree energ DENC = -403016.50211548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.86628338
PAW double counting = 61493.88394760 -59872.34578638
entropy T*S EENTRO = 0.00297852
eigenvalues EBANDS = -2389.21408872
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.69423534 eV
energy without entropy = -416.69721386 energy(sigma->0) = -416.69522818
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 106) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4077
total energy-change (2. order) : 0.6094258E-04 (-0.1252525E-06)
number of electron 674.0000009 magnetization 0.0027432
augmentation part 200.1456764 magnetization 0.0014912
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.584443 electrons x Angstroem
Tr[quadrupol] -14421.965804
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009993 eV
added-field ion interaction -11.897923 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50649E-02 rms(broyden)= 0.50645E-02
rms(prec ) = 0.68722E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8089
6.5332 2.5039 2.5039 1.8226 1.8226 1.5241 1.3826 1.2199 1.1246 1.1246
0.8937 0.1338 0.1338 0.7402 0.7402 0.7626 0.7281 0.7036 0.0024 0.5821
0.4889 0.4889 0.4261 0.3969 0.3969 0.1422 0.1643 0.1687 0.1687 0.1828
0.3578 0.2153 0.3324 0.3324 0.3030 0.3030 0.2482 0.2482 0.2717 0.2717
0.2762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.74437705
Ewald energy TEWEN = 352971.70201426
-Hartree energ DENC = -403016.21151723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.86667995
PAW double counting = 61493.91230967 -59872.37436064
entropy T*S EENTRO = 0.00261344
eigenvalues EBANDS = -2391.28692421
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.69417439 eV
energy without entropy = -416.69678784 energy(sigma->0) = -416.69504554
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 107) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2902
total energy-change (2. order) :-0.7701846E-04 (-0.2395529E-07)
number of electron 674.0000009 magnetization 0.0027898
augmentation part 200.1455933 magnetization 0.0018520
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.584623 electrons x Angstroem
Tr[quadrupol] -14421.963983
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009999 eV
added-field ion interaction -11.901591 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54678E-02 rms(broyden)= 0.54676E-02
rms(prec ) = 0.75087E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8140
6.5358 2.5922 2.5922 1.9665 1.9665 1.5119 1.3125 1.3125 1.1404 1.1404
0.8758 0.8758 0.1551 0.1551 0.7493 0.7493 0.7540 0.7072 0.6313 0.0028
0.4883 0.4883 0.4156 0.3989 0.3989 0.3691 0.1472 0.1687 0.1687 0.1643
0.1835 0.2135 0.3334 0.3262 0.2467 0.2467 0.2737 0.2737 0.2994 0.2994
0.2901 0.2688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.74070290
Ewald energy TEWEN = 352971.70201426
-Hartree energ DENC = -403016.15942574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.86663293
PAW double counting = 61493.93064026 -59872.39276146
entropy T*S EENTRO = 0.00256167
eigenvalues EBANDS = -2391.33524956
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.69425141 eV
energy without entropy = -416.69681308 energy(sigma->0) = -416.69510530
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 108) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3928
total energy-change (2. order) :-0.7601485E-04 (-0.8322377E-07)
number of electron 674.0000009 magnetization 0.0032374
augmentation part 200.1453596 magnetization 0.0024958
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.584337 electrons x Angstroem
Tr[quadrupol] -14421.871853
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009989 eV
added-field ion interaction -13.639225 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54608E-02 rms(broyden)= 0.54606E-02
rms(prec ) = 0.75676E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8149
6.5333 2.7106 2.7106 1.9504 1.9504 1.4889 1.3635 1.3635 1.1330 1.1330
0.9216 0.9216 0.1734 0.1734 0.7497 0.7497 0.7450 0.6979 0.6150 0.0113
0.5394 0.4745 0.4745 0.4475 0.4014 0.4014 0.1318 0.1643 0.1687 0.1687
0.1802 0.3621 0.2021 0.3329 0.3329 0.2291 0.2388 0.3016 0.3016 0.2763
0.2763 0.2592 0.2780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.00307851
Ewald energy TEWEN = 352971.70201426
-Hartree energ DENC = -403016.05955118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.86670048
PAW double counting = 61493.96521638 -59872.42742067
entropy T*S EENTRO = 0.00241901
eigenvalues EBANDS = -2389.69741753
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.69432743 eV
energy without entropy = -416.69674643 energy(sigma->0) = -416.69513376
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 109) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3203
total energy-change (2. order) :-0.3363915E-04 (-0.3872906E-07)
number of electron 674.0000009 magnetization 0.0044818
augmentation part 200.1451804 magnetization 0.0036701
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.583970 electrons x Angstroem
Tr[quadrupol] -14421.870297
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009977 eV
added-field ion interaction -13.630643 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49831E-02 rms(broyden)= 0.49829E-02
rms(prec ) = 0.68811E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8251
6.7707 2.7303 2.7303 2.2653 1.9014 1.4593 1.4593 1.3135 1.1649 1.0656
1.0656 0.8733 0.8469 0.7387 0.7387 0.7439 0.7439 0.1490 0.1490 0.6406
0.0258 0.4985 0.4985 0.4477 0.1202 0.3990 0.3990 0.1685 0.1685 0.1650
0.1759 0.1837 0.3637 0.2261 0.2334 0.3325 0.3325 0.3217 0.3025 0.3025
0.2590 0.2765 0.2765 0.2780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.01167320
Ewald energy TEWEN = 352971.70201426
-Hartree energ DENC = -403016.00537297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.86679184
PAW double counting = 61493.97325426 -59872.43543153
entropy T*S EENTRO = 0.00231182
eigenvalues EBANDS = -2389.76023525
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.69436107 eV
energy without entropy = -416.69667288 energy(sigma->0) = -416.69513167
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 110) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3287
total energy-change (2. order) :-0.7089491E-04 (-0.3500878E-07)
number of electron 674.0000009 magnetization 0.0049211
augmentation part 200.1453074 magnetization 0.0039840
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.584622 electrons x Angstroem
Tr[quadrupol] -14421.875159
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009999 eV
added-field ion interaction -13.645860 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48336E-02 rms(broyden)= 0.48335E-02
rms(prec ) = 0.66065E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7896
5.6506 2.7098 2.5244 1.8462 1.5072 1.5072 1.4531 1.2306 1.0966 0.9414
0.9414 0.8808 0.7712 0.7712 0.0351 0.0351 0.6105 0.1342 0.1342 0.5578
0.5133 0.5133 0.4806 0.1664 0.1709 0.1755 0.1981 0.1981 0.4016 0.3863
0.3121 0.3121 0.3472 0.3472 0.3127 0.2719 0.2719 0.2976 0.2843 0.2843
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.99643394
Ewald energy TEWEN = 352971.70201426
-Hartree energ DENC = -403016.09583321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.86674403
PAW double counting = 61493.96699454 -59872.42900423
entropy T*S EENTRO = 0.00238463
eigenvalues EBANDS = -2389.65479924
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.69443196 eV
energy without entropy = -416.69681660 energy(sigma->0) = -416.69522684
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 111) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5526
total energy-change (2. order) : 0.4844498E-04 (-0.3781594E-06)
number of electron 674.0000009 magnetization 0.0048594
augmentation part 200.1445948 magnetization 0.0040692
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.582597 electrons x Angstroem
Tr[quadrupol] -14421.857186
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009930 eV
added-field ion interaction -13.598591 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48446E-02 rms(broyden)= 0.48437E-02
rms(prec ) = 0.68103E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7938
5.9608 2.7046 2.5538 1.8949 1.5073 1.5073 1.4445 1.2291 1.1206 0.9503
0.9503 0.8807 0.7750 0.7632 0.1577 0.1577 0.0161 0.6136 0.5479 0.5479
0.5129 0.4602 0.4602 0.4194 0.3651 0.3651 0.1648 0.1648 0.1664 0.1759
0.1979 0.2126 0.2126 0.3282 0.3282 0.2583 0.3134 0.2788 0.2812 0.2940
0.3024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.04377143
Ewald energy TEWEN = 352971.70201426
-Hartree energ DENC = -403015.67805959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.86719068
PAW double counting = 61494.09581428 -59872.55822149
entropy T*S EENTRO = 0.00190967
eigenvalues EBANDS = -2390.11943607
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.69438352 eV
energy without entropy = -416.69629319 energy(sigma->0) = -416.69502007
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 112) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3383
total energy-change (2. order) :-0.4299500E-04 (-0.4706036E-07)
number of electron 674.0000009 magnetization 0.0052485
augmentation part 200.1448183 magnetization 0.0044462
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.583552 electrons x Angstroem
Tr[quadrupol] -14421.862963
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009962 eV
added-field ion interaction -13.620896 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50404E-02 rms(broyden)= 0.50403E-02
rms(prec ) = 0.70550E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8081
6.0979 2.8405 2.5891 1.8913 1.5213 1.5213 1.4663 1.2418 1.2085 0.9660
0.9660 0.8796 0.7743 0.7743 0.7934 0.2002 0.2002 0.0042 0.6639 0.6175
0.5162 0.5000 0.4529 0.3968 0.3968 0.3577 0.3577 0.1701 0.1701 0.1665
0.1794 0.1948 0.2217 0.3286 0.3286 0.2571 0.2571 0.3133 0.2833 0.2833
0.2958 0.2958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.02143399
Ewald energy TEWEN = 352971.70201426
-Hartree energ DENC = -403015.80421373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.86696243
PAW double counting = 61494.09556638 -59872.55772211
entropy T*S EENTRO = 0.00207350
eigenvalues EBANDS = -2389.97117453
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.69442651 eV
energy without entropy = -416.69650001 energy(sigma->0) = -416.69511768
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 113) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3681
total energy-change (2. order) :-0.3023526E-04 (-0.7819462E-07)
number of electron 674.0000009 magnetization 0.0052269
augmentation part 200.1450852 magnetization 0.0044118
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.584578 electrons x Angstroem
Tr[quadrupol] -14421.870370
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009998 eV
added-field ion interaction -13.644835 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51017E-02 rms(broyden)= 0.51015E-02
rms(prec ) = 0.70701E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8187
6.0744 2.8486 2.4129 1.9275 1.9275 1.6549 1.4875 0.4272 1.2931 1.1686
1.1054 0.8994 0.8994 0.9228 0.9228 0.8005 0.6514 0.6168 0.0285 0.0285
0.5014 0.4766 0.4766 0.4872 0.4161 0.1660 0.1686 0.1686 0.1738 0.1912
0.2031 0.3629 0.3629 0.2567 0.2567 0.3284 0.3284 0.3401 0.2721 0.2815
0.2815 0.2961 0.3080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.99745975
Ewald energy TEWEN = 352971.70201426
-Hartree energ DENC = -403015.96303563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.86676160
PAW double counting = 61494.10539295 -59872.56731294
entropy T*S EENTRO = 0.00226224
eigenvalues EBANDS = -2389.78863230
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.69445675 eV
energy without entropy = -416.69671899 energy(sigma->0) = -416.69521083
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 114) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2520
total energy-change (2. order) :-0.3258392E-06 (-0.8443095E-08)
number of electron 674.0000009 magnetization 0.0052269
augmentation part 200.1450852 magnetization 0.0044118
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.584709 electrons x Angstroem
Tr[quadrupol] -14421.871335
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010002 eV
added-field ion interaction -13.647902 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.99438900
Ewald energy TEWEN = 352971.70201426
-Hartree energ DENC = -403015.98402876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.86673312
PAW double counting = 61494.10839993 -59872.57027878
entropy T*S EENTRO = 0.00228794
eigenvalues EBANDS = -2389.76460710
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.69445707 eV
energy without entropy = -416.69674501 energy(sigma->0) = -416.69521972
--------------------------------------------------------------------------------------------------------
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 -73.6288 2 -73.6203 3 -73.6209 4 -73.6263 5 -73.6309
6 -73.6277 7 -73.6267 8 -73.6319 9 -73.6354 10 -73.6188
11 -73.6290 12 -73.6163 13 -73.6306 14 -73.6184 15 -73.6343
16 -73.6243 17 -74.1408 18 -74.1559 19 -74.1426 20 -74.1424
21 -74.1361 22 -74.1514 23 -74.1437 24 -74.1651 25 -74.1472
26 -74.1400 27 -74.1425 28 -74.1406 29 -74.1478 30 -74.1462
31 -74.1462 32 -74.1583 33 -74.1950 34 -74.1426 35 -74.1704
36 -74.1512 37 -74.1359 38 -74.1335 39 -74.1417 40 -74.1399
41 -74.1563 42 -74.1452 43 -74.1488 44 -74.1480 45 -74.1365
46 -74.1450 47 -74.1647 48 -74.1317 49 -73.7293 50 -73.5999
51 -73.6569 52 -73.6170 53 -73.6717 54 -73.6103 55 -73.6425
56 -73.6324 57 -73.6242 58 -73.6344 59 -73.6293 60 -73.6376
61 -73.6517 62 -73.6997 63 -73.6240 64 -73.6359 65 -39.0318
66 -38.5987 67 -39.1575 68 -39.6895 69 -76.2136 70 -75.9655
71 -77.4283 72 -77.0124 73 -95.3883
E-fermi : 0.0225 XC(G=0): -5.1318 alpha+bet : -5.4041
Fermi energy: 0.0225349387
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.8800 1.00000
2 -21.2849 1.00000
3 -20.4235 1.00000
4 -19.9766 1.00000
5 -11.3389 1.00000
6 -9.5833 1.00000
7 -8.3071 1.00000
8 -8.2446 1.00000
9 -8.0674 1.00000
10 -7.7478 1.00000
11 -7.7448 1.00000
12 -7.7406 1.00000
13 -7.7364 1.00000
14 -7.7343 1.00000
15 -7.7328 1.00000
16 -7.3748 1.00000
17 -7.2900 1.00000
18 -7.1075 1.00000
19 -7.0562 1.00000
20 -6.9047 1.00000
21 -6.8131 1.00000
22 -6.8096 1.00000
23 -6.8055 1.00000
24 -6.6713 1.00000
25 -6.6698 1.00000
26 -6.6672 1.00000
27 -6.6632 1.00000
28 -6.6536 1.00000
29 -6.6496 1.00000
30 -6.6446 1.00000
31 -6.6430 1.00000
32 -6.6254 1.00000
33 -6.2112 1.00000
34 -6.2077 1.00000
35 -6.2043 1.00000
36 -5.9503 1.00000
37 -5.9174 1.00000
38 -5.9111 1.00000
39 -5.9095 1.00000
40 -5.9069 1.00000
41 -5.8993 1.00000
42 -5.8978 1.00000
43 -5.8959 1.00000
44 -5.8945 1.00000
45 -5.8920 1.00000
46 -5.8900 1.00000
47 -5.8892 1.00000
48 -5.8862 1.00000
49 -5.8832 1.00000
50 -5.8822 1.00000
51 -5.8213 1.00000
52 -5.8000 1.00000
53 -5.7958 1.00000
54 -5.7512 1.00000
55 -5.7407 1.00000
56 -5.7382 1.00000
57 -5.7376 1.00000
58 -5.7350 1.00000
59 -5.7313 1.00000
60 -5.6413 1.00000
61 -5.5601 1.00000
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spin component 2
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335 -0.0689 1.01338
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band No. band energies occupation
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333 -0.1459 1.00001
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335 -0.1402 1.00002
336 -0.1387 1.00003
337 -0.1308 1.00006
338 -0.1256 1.00011
339 -0.1149 1.00036
340 -0.1063 1.00082
341 -0.0993 1.00154
342 -0.0832 1.00544
343 -0.0339 1.03386
344 0.1143 -0.01310
345 0.1327 -0.00391
346 0.1378 -0.00264
347 0.1415 -0.00196
348 0.1458 -0.00135
349 0.1498 -0.00094
350 0.1636 -0.00025
351 0.1870 -0.00002
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353 0.1980 -0.00000
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370 1.2556 -0.00000
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373 1.7516 0.00000
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375 1.7675 0.00000
376 1.8188 0.00000
377 1.8528 0.00000
378 2.7583 0.00000
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380 2.8379 0.00000
381 2.9104 0.00000
382 2.9569 0.00000
383 3.0241 0.00000
384 3.3228 0.00000
385 3.3257 0.00000
386 3.3333 0.00000
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388 3.8036 0.00000
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390 3.9460 0.00000
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392 4.0408 0.00000
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395 4.1272 0.00000
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397 4.2715 0.00000
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399 4.3214 0.00000
400 4.5884 0.00000
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405 4.9216 0.00000
406 4.9700 0.00000
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410 5.4076 0.00000
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448 9.1543 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-6.601 0.000 0.000 -0.012 -0.000 -6.701 0.000 0.000
0.000 -6.483 -0.001 0.000 -0.011 0.000 -6.586 -0.001
0.000 -0.001 -6.475 0.001 -0.000 0.000 -0.001 -6.578
-0.012 0.000 0.001 -6.484 0.000 -0.012 0.000 0.001
-0.000 -0.011 -0.000 0.000 -6.601 -0.000 -0.011 -0.000
-6.701 0.000 0.000 -0.012 -0.000 -6.784 0.000 0.000
0.000 -6.586 -0.001 0.000 -0.011 0.000 -6.672 -0.001
0.000 -0.001 -6.578 0.001 -0.000 0.000 -0.001 -6.665
-0.012 0.000 0.001 -6.587 0.000 -0.012 0.000 0.001
-0.000 -0.011 -0.000 0.000 -6.701 -0.000 -0.010 -0.000
-0.000 0.000 -0.036 -0.000 0.000 -0.000 0.000 -0.036
-0.000 0.000 -0.054 -0.000 0.000 -0.000 0.000 -0.053
0.000 -0.002 0.000 -0.000 0.001 0.000 -0.001 0.000
-0.000 -0.000 -0.006 -0.000 0.000 -0.000 -0.000 -0.006
0.000 -0.000 -0.000 -0.002 0.000 0.000 -0.000 -0.000
-0.000 -0.000 0.000 -0.000 0.001 -0.000 0.000 0.000
-0.000 -0.000 -0.006 0.000 0.000 -0.000 -0.000 -0.005
0.001 -0.000 0.000 -0.000 -0.000 0.001 -0.000 0.000
pseudopotential strength for first ion, spin component: 2
-6.601 0.000 0.000 -0.012 -0.000 -6.701 0.000 0.000
0.000 -6.483 -0.001 0.000 -0.011 0.000 -6.586 -0.001
0.000 -0.001 -6.475 0.001 -0.000 0.000 -0.001 -6.578
-0.012 0.000 0.001 -6.484 0.000 -0.012 0.000 0.001
-0.000 -0.011 -0.000 0.000 -6.601 -0.000 -0.011 -0.000
-6.701 0.000 0.000 -0.012 -0.000 -6.784 0.000 0.000
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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) -37.70272
E6 (eV) : -19.9337
E8 (eV) : -17.7690
% E8 : 47.13
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65229 1353.65229 1353.65229
Ewald 388577.43555387822.95337************ -500.49300 -128.51170 111.82565
Hartree398947.54900398368.31838************ -317.31857 -132.04927 101.88339
E(xc) -2989.97514 -2990.71788 -3009.09670 -0.74246 0.01864 0.04804
Local ************************805524.70735 798.68650 257.94273 -216.36086
n-local 308.19042 308.71911 246.60070 -0.31256 -0.38552 -0.75679
augment 3335.75352 3335.94365 3451.23186 0.51144 0.05988 -0.28193
Kinetic 9847.34922 9847.06006 10180.35949 20.01493 2.60050 1.75144
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.66911 -39.61601 -26.65254 0.02160 0.01946 -0.01973
-------------------------------------------------------------------------------------
Total -70.16853 -68.21904 2.34444 0.36787 -0.30527 -1.91078
in kB -36.35130 -35.34135 1.21455 0.19058 -0.15815 -0.98989
external pressure = -23.49 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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-.361E+02 0.240E+02 -.312E+03 0.427E+02 -.266E+02 0.314E+03 -.700E+01 0.273E+01 -.203E+01 0.412E-02 -.147E-02 0.202E-01
0.171E+02 -.930E+02 -.325E+03 -.173E+02 0.100E+03 0.327E+03 -.217E-01 -.770E+01 -.192E+01 0.195E-02 -.619E-03 0.162E-01
-.228E+02 -.575E+02 -.175E+04 -.915E+01 0.643E+02 0.176E+04 0.352E+02 -.722E+01 -.133E+02 0.299E-02 -.115E-01 0.135E+00
0.171E+03 0.694E+00 -.182E+04 -.205E+03 -.253E+02 0.181E+04 0.338E+02 0.249E+02 0.156E+02 0.137E-01 -.483E-02 0.102E+00
-.230E+03 0.200E+03 -.152E+04 0.261E+03 -.227E+03 0.149E+04 -.299E+02 0.266E+02 0.288E+02 -.425E-01 0.336E-01 0.124E+00
0.221E+03 -.803E+02 -.158E+04 -.260E+03 0.953E+02 0.157E+04 0.405E+02 -.158E+02 0.165E+02 0.595E-01 -.258E-01 0.105E+00
-.775E+02 -.291E+02 -.170E+04 0.797E+02 0.308E+02 0.171E+04 -.453E+01 -.687E+00 -.705E+01 -.429E-02 -.260E-02 0.617E-01
-----------------------------------------------------------------------------------------------
-.616E+02 -.250E+02 -.262E+02 0.199E-12 -.426E-12 -.637E-11 0.616E+02 0.250E+02 0.385E+02 0.370E-01 -.157E-01 -.122E+02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00284 6.36621 0.01843 0.001379 -0.002603 -0.009835
9.61906 8.76634 0.01523 -0.001232 0.000977 -0.006352
8.23273 6.36678 0.01580 0.001176 0.000476 -0.012718
6.84473 8.76708 0.02300 -0.000032 -0.000325 -0.007533
12.38838 3.96440 0.01941 0.003218 -0.003728 -0.008872
11.00448 1.56212 0.02940 0.002946 -0.002730 -0.003560
9.61856 3.96405 0.01957 0.001959 -0.003134 -0.011458
2.68984 1.56596 0.02271 0.000847 0.000306 -0.010012
15.16054 8.76630 0.02798 0.001681 -0.001197 -0.009274
13.77241 6.36744 0.01531 0.001682 -0.002374 -0.003956
12.38806 8.76530 0.02195 0.002732 -0.002800 -0.002248
5.45909 6.36652 0.01358 0.000849 0.002258 -0.012399
8.23140 1.56194 0.02536 0.002398 -0.004529 -0.006888
6.84684 3.96339 0.01692 0.000657 -0.002233 -0.019574
5.46035 1.56313 0.02616 -0.000931 -0.002841 -0.001308
4.07380 3.96398 0.01601 -0.000872 -0.001397 -0.005603
12.38890 7.16133 2.31684 0.001548 -0.000312 -0.006853
11.00546 4.75849 2.31312 0.004077 0.003073 -0.018318
9.61985 7.16436 2.31115 0.007129 0.001899 -0.022508
13.77569 4.76093 2.30820 0.007353 0.000462 -0.006278
11.00482 9.56142 2.32211 0.005772 0.004686 -0.007943
4.08059 2.36426 2.32274 0.010929 0.008012 0.016910
8.23566 9.56704 2.31244 0.001711 0.015673 -0.017904
12.39513 2.36048 2.32256 0.005989 0.000250 -0.006616
8.23285 4.76051 2.30647 -0.001982 -0.004442 -0.022573
6.84500 7.16194 2.30865 -0.000297 -0.003575 -0.027902
5.46038 4.76016 2.30475 -0.002412 -0.007066 -0.015631
15.16041 7.15984 2.31341 -0.000912 -0.001670 -0.013218
9.61931 2.35737 2.31920 -0.004039 0.003809 -0.012009
13.77424 9.56121 2.32473 -0.002016 0.001195 -0.006579
6.84714 2.36078 2.32015 -0.003831 0.007031 -0.008958
16.54809 9.55787 2.33028 -0.002468 0.007077 -0.010881
5.46525 3.15634 4.57801 0.029819 0.011425 0.027327
4.07037 5.55518 4.55313 -0.007406 0.000790 -0.016558
2.68923 3.15515 4.57858 0.008681 0.001037 -0.010966
12.38614 5.55247 4.56757 0.003959 0.002692 -0.013808
6.84666 0.75739 4.58587 -0.001912 -0.004805 -0.009786
11.00363 7.95967 4.57847 0.006191 0.005274 -0.016844
4.07477 0.76056 4.58179 0.004202 0.010265 -0.014055
13.77534 7.96340 4.57489 0.003994 0.006632 -0.008836
9.62465 5.55538 4.55789 0.019726 -0.001501 -0.068019
8.23833 3.15292 4.56546 -0.007723 -0.005128 -0.030701
6.84868 5.55739 4.54690 -0.011709 0.014205 -0.055735
11.00961 3.14689 4.57251 0.013883 -0.006631 -0.042807
8.23207 7.97691 4.55426 -0.003004 0.048222 -0.079988
1.30289 0.75817 4.58431 0.000687 0.009667 -0.009133
5.46073 7.95758 4.57922 0.000562 0.015188 -0.030595
9.61943 0.75529 4.58746 0.001989 0.006660 -0.015291
6.84348 3.94658 6.83502 0.011564 0.035326 0.095442
5.45680 1.54542 6.88628 -0.013190 -0.030087 -0.001558
4.05538 3.95050 6.84997 -0.034819 0.013471 0.015322
8.23336 1.55023 6.88380 0.008148 -0.012628 -0.022088
5.45821 6.36277 6.82801 -0.039670 0.041558 -0.037052
15.15646 8.75671 6.88922 -0.002293 0.012222 -0.008603
13.75743 6.36309 6.84321 -0.006434 0.006819 0.000837
12.38663 8.75809 6.88544 0.001586 0.002240 -0.005027
2.68286 1.54879 6.88521 0.003981 0.004436 -0.006226
12.38232 3.95306 6.87599 0.020797 0.006089 -0.008568
11.00151 1.55082 6.88898 0.015446 -0.004392 -0.012864
9.63715 3.94890 6.84464 0.028691 0.008384 -0.016797
9.61855 8.76076 6.87822 0.022014 0.043091 -0.011088
8.25299 6.39213 6.79310 0.055271 -0.022646 0.105255
6.84816 8.76004 6.88105 -0.010448 0.037789 -0.014034
11.00377 6.35717 6.87443 0.033539 0.012620 -0.013517
8.24509 3.97015 9.35095 -1.840437 1.874798 -0.257361
8.21278 5.45851 8.66578 -1.574520 -1.266328 1.018256
5.57171 4.87093 9.54433 -0.373003 0.142815 -0.138562
4.69567 6.15101 9.52391 -0.175060 -0.365576 -0.109656
7.55937 4.77489 9.22214 3.232663 -0.477418 -1.596962
4.66924 5.19670 9.27991 0.508523 0.299284 0.391116
8.59954 3.40621 11.08025 0.703138 -0.707764 0.123231
6.46815 4.65637 11.43817 1.708646 -0.820454 1.660449
7.76795 4.15883 11.98983 -2.391079 1.042132 -0.435302
-----------------------------------------------------------------------------------
total drift: -0.000838 0.000193 0.000283
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.3971757734 eV
energy without entropy= -454.3994637108 energy(sigma->0) = -454.39793842
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.201 7.790
2 0.375 0.213 7.201 7.790
3 0.374 0.214 7.202 7.790
4 0.375 0.214 7.201 7.791
5 0.375 0.214 7.201 7.791
6 0.376 0.214 7.202 7.792
7 0.375 0.214 7.202 7.791
8 0.376 0.214 7.201 7.791
9 0.375 0.214 7.201 7.790
10 0.375 0.213 7.202 7.790
11 0.375 0.214 7.201 7.790
12 0.375 0.213 7.202 7.790
13 0.375 0.214 7.201 7.790
14 0.375 0.214 7.202 7.790
15 0.375 0.215 7.200 7.790
16 0.375 0.214 7.201 7.790
17 0.365 0.273 7.197 7.835
18 0.366 0.274 7.196 7.836
19 0.365 0.273 7.197 7.836
20 0.365 0.274 7.198 7.837
21 0.365 0.272 7.197 7.835
22 0.366 0.273 7.197 7.836
23 0.366 0.273 7.197 7.836
24 0.366 0.274 7.195 7.834
25 0.366 0.274 7.197 7.837
26 0.365 0.274 7.198 7.837
27 0.366 0.274 7.198 7.838
28 0.365 0.273 7.197 7.836
29 0.365 0.273 7.197 7.835
30 0.365 0.273 7.196 7.835
31 0.366 0.273 7.197 7.836
32 0.366 0.273 7.195 7.834
33 0.367 0.277 7.191 7.834
34 0.366 0.274 7.200 7.841
35 0.366 0.275 7.195 7.836
36 0.366 0.273 7.198 7.837
37 0.365 0.272 7.199 7.836
38 0.365 0.272 7.199 7.836
39 0.365 0.273 7.199 7.837
40 0.365 0.273 7.199 7.837
41 0.367 0.275 7.199 7.841
42 0.366 0.275 7.199 7.840
43 0.367 0.276 7.200 7.843
44 0.366 0.274 7.199 7.840
45 0.367 0.274 7.203 7.844
46 0.366 0.274 7.198 7.838
47 0.366 0.274 7.195 7.835
48 0.365 0.273 7.200 7.837
49 0.362 0.219 7.208 7.789
50 0.374 0.213 7.208 7.795
51 0.365 0.212 7.211 7.788
52 0.375 0.214 7.207 7.796
53 0.367 0.216 7.215 7.798
54 0.375 0.214 7.206 7.795
55 0.376 0.215 7.209 7.801
56 0.376 0.215 7.203 7.794
57 0.375 0.214 7.204 7.794
58 0.376 0.215 7.204 7.795
59 0.376 0.215 7.203 7.794
60 0.377 0.218 7.216 7.810
61 0.377 0.217 7.202 7.796
62 0.385 0.231 7.223 7.839
63 0.375 0.215 7.205 7.795
64 0.375 0.216 7.205 7.796
65 1.061 0.546 0.289 1.896
66 1.056 0.549 0.265 1.870
67 1.140 0.635 0.340 2.115
68 1.168 0.615 0.343 2.126
69 0.152 0.623 0.000 0.775
70 0.148 0.636 0.000 0.784
71 0.155 0.625 0.000 0.780
72 0.156 0.616 0.000 0.773
73 0.522 0.697 0.100 1.319
--------------------------------------------------
tot 29.25 21.18 462.21 512.64
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): 10963.853
User time (sec): 8629.553
System time (sec): 2334.300
Elapsed time (sec): 10968.832
Maximum memory used (kb): 212828.
Average memory used (kb): N/A
Minor page faults: 276738
Major page faults: 0
Voluntary context switches: 4915