./neb1_max2_image01_OUTCAR.out output for 564: 4940072_SO2_t_3991047
Status:
running
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.28 12:46:19
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 11 2.77 3 2.77 2 2.77 7 2.77 5 2.77 19 2.79 17 2.80
18 2.80
2 0.411 0.913 0.000- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80
21 2.81
3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.77 14 2.77 26 2.79 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 6 2.77 16 2.77 10 2.77 1 2.77 18 2.79 20 2.79
24 2.81
6 0.911 0.163 0.001- 4 2.77 9 2.77 5 2.77 8 2.77 7 2.77 13 2.77 29 2.79 24 2.80
32 2.80
7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 3 2.77 13 2.77 25 2.79 18 2.80
29 2.80
8 0.161 0.163 0.001- 16 2.77 15 2.77 5 2.77 2 2.77 6 2.77 4 2.77 23 2.79 24 2.80
22 2.81
9 0.911 0.913 0.001- 13 2.77 6 2.77 12 2.77 10 2.77 11 2.77 4 2.77 28 2.79 30 2.80
32 2.80
10 0.911 0.663 0.000- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 28 2.80 17 2.80
20 2.80
11 0.661 0.913 0.001- 10 2.77 2 2.77 1 2.77 13 2.77 15 2.77 9 2.77 21 2.80 17 2.80
30 2.80
12 0.161 0.663 0.000- 9 2.77 4 2.77 10 2.77 16 2.77 3 2.77 14 2.78 26 2.80 28 2.80
27 2.80
13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 29 2.80 31 2.80
30 2.80
14 0.411 0.413 0.001- 15 2.77 7 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- 8 2.77 2 2.77 11 2.77 13 2.77 14 2.77 16 2.77 31 2.80 21 2.80
22 2.80
16 0.161 0.413 0.001- 8 2.77 15 2.77 5 2.77 14 2.77 12 2.77 10 2.78 27 2.79 20 2.79
22 2.81
17 0.745 0.746 0.080- 36 2.77 40 2.77 19 2.77 21 2.77 38 2.77 28 2.77 30 2.77 18 2.77
20 2.77 1 2.80 10 2.80 11 2.80
18 0.745 0.496 0.080- 41 2.75 36 2.76 20 2.77 17 2.77 24 2.77 25 2.77 29 2.77 44 2.77
19 2.78 5 2.79 7 2.80 1 2.80
19 0.495 0.746 0.080- 45 2.76 41 2.76 21 2.77 17 2.77 23 2.77 38 2.77 26 2.78 25 2.78
18 2.78 1 2.79 3 2.80 2 2.80
20 0.995 0.496 0.080- 34 2.75 24 2.77 36 2.77 18 2.77 28 2.77 22 2.77 27 2.77 17 2.77
35 2.78 16 2.79 5 2.79 10 2.80
21 0.495 0.996 0.080- 19 2.77 38 2.77 23 2.77 30 2.77 17 2.77 37 2.77 39 2.77 31 2.77
22 2.77 15 2.80 11 2.80 2 2.81
22 0.245 0.246 0.080- 27 2.76 31 2.76 33 2.76 35 2.76 39 2.77 20 2.77 23 2.77 24 2.77
21 2.77 15 2.80 16 2.81 8 2.81
23 0.245 0.997 0.080- 45 2.75 24 2.76 21 2.77 22 2.77 19 2.77 32 2.78 39 2.78 26 2.78
46 2.78 8 2.79 4 2.80 2 2.80
24 0.995 0.246 0.080- 44 2.75 23 2.76 20 2.77 35 2.77 46 2.77 22 2.77 18 2.77 32 2.78
29 2.78 8 2.80 6 2.80 5 2.81
25 0.495 0.496 0.079- 43 2.75 41 2.77 42 2.77 31 2.77 18 2.77 27 2.77 29 2.77 19 2.78
26 2.78 7 2.79 14 2.79 3 2.80
26 0.244 0.746 0.079- 43 2.75 45 2.77 32 2.77 28 2.77 27 2.77 47 2.77 19 2.78 25 2.78
23 2.78 4 2.79 3 2.79 12 2.80
27 0.245 0.496 0.079- 43 2.75 34 2.76 22 2.76 31 2.77 20 2.77 25 2.77 28 2.77 26 2.77
33 2.79 16 2.79 14 2.79 12 2.80
28 0.995 0.746 0.080- 34 2.76 20 2.77 17 2.77 47 2.77 40 2.77 26 2.77 30 2.77 32 2.77
27 2.77 9 2.79 10 2.80 12 2.80
29 0.745 0.246 0.080- 42 2.75 44 2.76 32 2.77 30 2.77 18 2.77 31 2.77 25 2.77 48 2.78
24 2.78 6 2.79 13 2.80 7 2.80
30 0.744 0.996 0.080- 40 2.76 21 2.77 37 2.77 29 2.77 31 2.77 17 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 22 2.76 33 2.77 27 2.77 30 2.77 25 2.77 21 2.77 29 2.77
37 2.77 15 2.80 13 2.80 14 2.81
32 0.995 0.996 0.080- 47 2.75 48 2.77 26 2.77 29 2.77 46 2.77 28 2.77 30 2.77 23 2.78
24 2.78 6 2.80 9 2.80 4 2.80
33 0.329 0.329 0.158- 49 2.75 22 2.76 31 2.77 37 2.77 39 2.77 43 2.77 34 2.77 35 2.77
42 2.77 27 2.79 51 2.80 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 2.77 40 2.78 53 2.78
47 2.78 43 2.78 55 2.80 51 2.81
35 0.079 0.329 0.158- 22 2.76 39 2.77 44 2.77 34 2.77 24 2.77 46 2.77 36 2.77 33 2.77
51 2.78 20 2.78 58 2.80 57 2.81
36 0.828 0.578 0.157- 41 2.76 18 2.76 17 2.77 20 2.77 34 2.77 35 2.77 44 2.77 38 2.78
55 2.78 40 2.78 64 2.81 58 2.81
37 0.578 0.079 0.158- 40 2.77 39 2.77 33 2.77 38 2.77 30 2.77 21 2.77 42 2.77 31 2.77
48 2.78 52 2.80 56 2.80 50 2.80
38 0.578 0.829 0.158- 21 2.77 41 2.77 37 2.77 17 2.77 45 2.77 40 2.77 39 2.77 19 2.77
36 2.78 64 2.80 61 2.80 56 2.81
39 0.328 0.080 0.158- 45 2.76 35 2.77 22 2.77 37 2.77 46 2.77 21 2.77 33 2.77 38 2.77
23 2.78 61 2.80 50 2.80 57 2.81
40 0.828 0.830 0.157- 30 2.76 48 2.77 37 2.77 17 2.77 47 2.77 28 2.77 38 2.77 34 2.78
55 2.78 36 2.78 54 2.81 56 2.81
41 0.579 0.579 0.157- 18 2.75 36 2.76 19 2.76 62 2.76 25 2.77 38 2.77 43 2.77 42 2.77
44 2.78 60 2.79 45 2.80 64 2.82
42 0.579 0.329 0.157- 29 2.75 31 2.76 48 2.76 25 2.77 37 2.77 44 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 0.156- 25 2.75 26 2.75 27 2.75 33 2.77 41 2.77 47 2.78 42 2.78 34 2.78
45 2.78 53 2.79 62 2.79 49 2.80
44 0.830 0.328 0.157- 24 2.75 46 2.75 29 2.76 48 2.77 35 2.77 36 2.77 60 2.77 42 2.77
18 2.77 41 2.78 58 2.81 59 2.81
45 0.327 0.831 0.157- 23 2.75 46 2.75 39 2.76 19 2.76 62 2.76 26 2.77 47 2.77 38 2.77
43 2.78 41 2.80 63 2.82 61 2.82
46 0.078 0.079 0.158- 44 2.75 45 2.75 35 2.77 32 2.77 39 2.77 24 2.77 47 2.77 48 2.77
23 2.78 63 2.80 57 2.80 59 2.81
47 0.078 0.830 0.157- 53 2.75 32 2.75 48 2.76 45 2.77 46 2.77 28 2.77 40 2.77 26 2.77
43 2.78 34 2.78 63 2.81 54 2.82
48 0.828 0.079 0.158- 47 2.76 42 2.76 44 2.77 40 2.77 32 2.77 46 2.77 30 2.77 37 2.78
29 2.78 52 2.80 54 2.80 59 2.80
49 0.412 0.412 0.235- 66 2.73 33 2.75 52 2.78 50 2.78 42 2.78 53 2.79 51 2.79 60 2.80
43 2.80 62 2.82
50 0.412 0.161 0.237- 61 2.75 56 2.76 57 2.77 52 2.78 49 2.78 51 2.79 39 2.80 37 2.80
33 2.81
51 0.159 0.413 0.236- 58 2.75 57 2.77 55 2.77 35 2.78 49 2.79 50 2.79 53 2.79 33 2.80
34 2.81
52 0.662 0.162 0.237- 54 2.76 56 2.77 59 2.77 49 2.78 50 2.78 60 2.79 48 2.80 37 2.80
42 2.82
53 0.161 0.664 0.235- 47 2.75 68 2.76 54 2.76 63 2.76 34 2.78 43 2.79 49 2.79 55 2.79
62 2.79 51 2.79
54 0.911 0.912 0.237- 52 2.76 53 2.76 59 2.77 56 2.77 55 2.77 63 2.78 48 2.80 40 2.81
47 2.82
55 0.910 0.663 0.236- 64 2.75 56 2.76 54 2.77 51 2.77 58 2.78 40 2.78 36 2.78 53 2.79
34 2.80
56 0.661 0.912 0.237- 55 2.76 50 2.76 64 2.77 61 2.77 52 2.77 54 2.77 37 2.80 38 2.81
40 2.81
57 0.161 0.162 0.237- 63 2.76 61 2.76 59 2.77 50 2.77 51 2.77 58 2.77 46 2.80 39 2.81
35 2.81
58 0.911 0.412 0.237- 60 2.74 51 2.75 59 2.77 64 2.77 57 2.77 55 2.78 35 2.80 44 2.81
36 2.81
59 0.912 0.162 0.237- 60 2.76 63 2.76 57 2.77 54 2.77 52 2.77 58 2.77 48 2.80 46 2.81
44 2.81
60 0.664 0.412 0.235- 58 2.74 59 2.76 64 2.77 44 2.77 52 2.79 41 2.79 42 2.79 49 2.80
62 2.80
61 0.411 0.913 0.237- 62 2.74 50 2.75 57 2.76 56 2.77 63 2.77 64 2.78 39 2.80 38 2.80
45 2.82
62 0.412 0.666 0.234- 66 2.25 61 2.74 64 2.75 45 2.76 63 2.76 41 2.76 43 2.79 53 2.79
60 2.80 49 2.82
63 0.161 0.913 0.237- 57 2.76 62 2.76 59 2.76 53 2.76 61 2.77 54 2.78 46 2.80 47 2.81
45 2.82
64 0.662 0.663 0.237- 62 2.75 55 2.75 56 2.77 60 2.77 58 2.77 61 2.78 38 2.80 36 2.81
41 2.82
65 0.540 0.404 0.320- 69 0.97 66 1.57
66 0.452 0.559 0.303- 69 1.00 65 1.57 62 2.25 49 2.73
67 0.251 0.502 0.327- 70 0.98 68 1.55
68 0.104 0.634 0.325- 70 0.98 67 1.55 53 2.76
69 0.445 0.481 0.317- 65 0.97 66 1.00
70 0.152 0.533 0.322- 68 0.98 67 0.98
71 0.598 0.386 0.382-
72 0.330 0.518 0.398-
73 0.474 0.406 0.408-
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
11.086899180 0.000000000 0.000000000 0.090196545 -0.052074996 0.000000000
5.543449320 9.601536500 0.000000000 0.000000000 0.104149997 0.000000000
0.000000000 0.000000000 29.052411640 0.000000000 0.000000000 0.034420550
length of vectors
11.086899180 11.086899184 29.052411640 0.104149997 0.104149997 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660947560 0.663126700 0.000623460
0.411155890 0.913058720 0.000457010
0.411111510 0.663148660 0.000528000
0.160874430 0.913187270 0.000688570
0.911021850 0.412934440 0.000677440
0.911317130 0.162767030 0.000965670
0.661232770 0.412903180 0.000656670
0.161216620 0.163164730 0.000803630
0.910920950 0.913064430 0.000827750
0.910676290 0.663184430 0.000494530
0.660986700 0.912913720 0.000684310
0.160853330 0.663135310 0.000386570
0.661207930 0.162634280 0.000833610
0.411271170 0.412775830 0.000542630
0.411146020 0.162867450 0.000957650
0.161115440 0.412810290 0.000652760
0.744574220 0.745963410 0.079764450
0.745037630 0.495730310 0.079618390
0.494693120 0.746319690 0.079544500
0.994691980 0.495954460 0.079507590
0.494814470 0.995876700 0.079917450
0.245206450 0.246458500 0.080185130
0.244727190 0.996683810 0.079553560
0.995403400 0.245995800 0.079953980
0.494923170 0.495826250 0.079320090
0.244446580 0.746149090 0.079286940
0.244798360 0.495792060 0.079339380
0.994550200 0.745852060 0.079510750
0.745038870 0.245585320 0.079747040
0.744489020 0.995942370 0.079977970
0.494677960 0.245983810 0.079911300
0.994802280 0.995860360 0.080065110
0.328633000 0.329268100 0.157846100
0.077926960 0.578847700 0.156714590
0.078610940 0.328956130 0.157801790
0.828184900 0.578483010 0.157298320
0.578040760 0.079028830 0.157868240
0.578062120 0.829183880 0.157635210
0.328035220 0.079532670 0.157796620
0.827888310 0.829657610 0.157420670
0.579029440 0.578901330 0.156841630
0.579241000 0.328506460 0.157016070
0.328497200 0.579422530 0.156349670
0.829720820 0.327729230 0.157298320
0.326970210 0.831315930 0.156674420
0.078213100 0.079430940 0.157825410
0.077874690 0.829674850 0.157293060
0.828447780 0.078946710 0.157835410
0.411708430 0.411906870 0.235236990
0.411648270 0.161142280 0.237172150
0.159365470 0.412749230 0.236334930
0.662042670 0.161637890 0.236794870
0.160921810 0.663990190 0.234599180
0.911118740 0.912485780 0.237051810
0.909696450 0.663281700 0.235617950
0.661331660 0.912383000 0.237041790
0.161364600 0.161812670 0.237177720
0.911217950 0.412083160 0.236785090
0.911760560 0.161814130 0.237175250
0.663941290 0.411921420 0.235397840
0.411376330 0.913089090 0.236820900
0.412026680 0.665711190 0.234302720
0.161470830 0.913027440 0.236786800
0.661691970 0.662633010 0.236736900
0.539673120 0.404153440 0.319604390
0.451526000 0.559153360 0.302885760
0.251264140 0.502063630 0.326582970
0.104432660 0.634368340 0.325204450
0.444921360 0.481456740 0.317479220
0.152109650 0.532707690 0.321931980
0.597736140 0.385892080 0.381642330
0.330421660 0.518472930 0.398385030
0.474088770 0.405845820 0.407532940
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
11.086899180 0.000000000 0.000000000 0.090196545 -0.052074996 0.000000000
5.543449320 9.601536500 0.000000000 0.000000000 0.104149997 0.000000000
0.000000000 0.000000000 29.052411640 0.000000000 0.000000000 0.034420550
length of vectors
11.086899180 11.086899184 29.052411640 0.104149997 0.104149997 0.034420550
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006551 -0.01735833 0.00000000 0.222
0.03006551 0.01735833 0.00000000 0.222
0.00000000 0.03471667 0.00000000 0.222
-0.03006551 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)
0.66094756 0.66312670 0.00062346
0.41115589 0.91305872 0.00045701
0.41111151 0.66314866 0.00052800
0.16087443 0.91318727 0.00068857
0.91102185 0.41293444 0.00067744
0.91131713 0.16276703 0.00096567
0.66123277 0.41290318 0.00065667
0.16121662 0.16316473 0.00080363
0.91092095 0.91306443 0.00082775
0.91067629 0.66318443 0.00049453
0.66098670 0.91291372 0.00068431
0.16085333 0.66313531 0.00038657
0.66120793 0.16263428 0.00083361
0.41127117 0.41277583 0.00054263
0.41114602 0.16286745 0.00095765
0.16111544 0.41281029 0.00065276
0.74457422 0.74596341 0.07976445
0.74503763 0.49573031 0.07961839
0.49469312 0.74631969 0.07954450
0.99469198 0.49595446 0.07950759
0.49481447 0.99587670 0.07991745
0.24520645 0.24645850 0.08018513
0.24472719 0.99668381 0.07955356
0.99540340 0.24599580 0.07995398
0.49492317 0.49582625 0.07932009
0.24444658 0.74614909 0.07928694
0.24479836 0.49579206 0.07933938
0.99455020 0.74585206 0.07951075
0.74503887 0.24558532 0.07974704
0.74448902 0.99594237 0.07997797
0.49467796 0.24598381 0.07991130
0.99480228 0.99586036 0.08006511
0.32863300 0.32926810 0.15784610
0.07792696 0.57884770 0.15671459
0.07861094 0.32895613 0.15780179
0.82818490 0.57848301 0.15729832
0.57804076 0.07902883 0.15786824
0.57806212 0.82918388 0.15763521
0.32803522 0.07953267 0.15779662
0.82788831 0.82965761 0.15742067
0.57902944 0.57890133 0.15684163
0.57924100 0.32850646 0.15701607
0.32849720 0.57942253 0.15634967
0.82972082 0.32772923 0.15729832
0.32697021 0.83131593 0.15667442
0.07821310 0.07943094 0.15782541
0.07787469 0.82967485 0.15729306
0.82844778 0.07894671 0.15783541
0.41170843 0.41190687 0.23523699
0.41164827 0.16114228 0.23717215
0.15936547 0.41274923 0.23633493
0.66204267 0.16163789 0.23679487
0.16092181 0.66399019 0.23459918
0.91111874 0.91248578 0.23705181
0.90969645 0.66328170 0.23561795
0.66133166 0.91238300 0.23704179
0.16136460 0.16181267 0.23717772
0.91121795 0.41208316 0.23678509
0.91176056 0.16181413 0.23717525
0.66394129 0.41192142 0.23539784
0.41137633 0.91308909 0.23682090
0.41202668 0.66571119 0.23430272
0.16147083 0.91302744 0.23678680
0.66169197 0.66263301 0.23673690
0.53967312 0.40415344 0.31960439
0.45152600 0.55915336 0.30288576
0.25126414 0.50206363 0.32658297
0.10443266 0.63436834 0.32520445
0.44492136 0.48145674 0.31747922
0.15210965 0.53270769 0.32193198
0.59773614 0.38589208 0.38164233
0.33042166 0.51847293 0.39838503
0.47408877 0.40584582 0.40753294
position of ions in cartesian coordinates (Angst):
11.00386822 6.36703521 0.01811302
9.61993864 8.76676663 0.01327724
8.23408285 6.36724606 0.01533967
6.84580594 8.76800090 0.02000462
12.38948854 3.96480510 0.01968127
11.00597192 1.56281358 0.02805504
9.61992891 3.96450495 0.01907785
2.69188782 1.56663211 0.02334739
15.16081513 8.76682145 0.02404813
13.77290549 6.36758951 0.01436729
12.38898384 8.76537440 0.01988086
5.45942164 6.36711788 0.01123079
8.23230055 1.56153898 0.02421838
6.84792389 3.96328220 0.01576471
5.46118193 1.56377777 0.02782204
4.07466356 3.96361307 0.01896425
12.39022967 7.16239491 2.31734964
11.00821294 4.75977267 2.31310624
9.62179812 7.16581574 2.31095956
13.77734811 4.76192485 2.30988723
11.00655016 9.56194648 2.32179465
4.08480939 2.36638028 2.32957140
8.23833187 9.56969598 2.31122277
12.39960239 2.36193765 2.32285594
8.23575098 4.76069384 2.30443991
6.84639425 7.16417772 2.30347682
5.46245289 4.76036556 2.30500033
15.16107089 7.16132578 2.30997904
9.62156061 2.35799641 2.31684383
13.77503076 9.56257702 2.32355291
6.84804345 2.36182253 2.32161598
16.54977402 9.56178960 2.32608453
5.46880196 3.16147968 4.58580987
4.07278124 5.55782732 4.55293678
2.69510320 3.15848429 4.58452256
12.38879374 5.55432574 4.56989554
6.84677194 0.75879820 4.58645309
11.00545526 7.96143929 4.57968301
4.07777874 0.76363583 4.58437236
13.77787914 7.96598782 4.57345011
9.62875121 5.55834225 4.55662760
8.24304548 3.15416677 4.56169550
6.85401477 5.56334657 4.54233497
11.01578146 3.14670416 4.56989554
8.23344348 7.98191024 4.55176974
1.30746214 0.76265907 4.58520878
5.46264932 7.96615336 4.56974273
9.62255410 0.75800972 4.58549930
6.84795471 3.95493885 6.83420187
5.45718693 1.54721348 6.89042293
4.05492334 3.96302680 6.86609967
8.23603179 1.55197210 6.87946204
5.46491985 6.37532604 6.81567195
15.15980029 8.76126552 6.88692676
13.76258131 6.36852345 6.84526967
12.38986636 8.76027868 6.88663566
2.68603339 1.55365026 6.89058475
12.38694366 3.95663150 6.87917790
11.00560583 1.55366428 6.89051299
9.64451566 3.95507855 6.83887495
9.62255099 8.76705823 6.88021827
8.25843450 6.39185029 6.80705907
6.85153215 8.76646629 6.87922758
11.00938467 6.36229503 6.87777787
8.22370558 3.88049401 9.28527830
8.10566155 5.36873140 8.79956178
5.56890448 4.82058227 9.48802288
4.67442312 6.09091077 9.44797355
7.60172930 4.62272446 9.22353699
4.63946244 5.11481233 9.35290040
8.76621351 3.70515689 11.08763007
6.53748004 4.97813676 11.57404588
7.50596013 3.89674345 11.83981473
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231
k-point 2 : 0.3333-0.0000 0.0000 plane waves: 56149
k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149
k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196
maximum and minimum number of plane-waves per node : 3542 3485
maximum number of plane-waves: 56231
maximum index in each direction:
IXMAX= 18 IYMAX= 18 IZMAX= 47
IXMIN= -18 IYMIN= -18 IZMIN= -47
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
NGZ is ok and might be reduce to 192
parallel 3D FFT for wavefunctions:
minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 37 NGY = 37 NGZ = 95
(NGX =144 NGY =144 NGZ =384)
gives a total of 130055 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 674.0000000 magnetization 73.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 4621 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8992
total energy-change (2. order) : 0.4222272E+04 (-0.2538255E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem
Tr[quadrupol] -14403.357662
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005133 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741480
Ewald energy TEWEN = 352745.49270540
-Hartree energ DENC = -403233.56375396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.44373062
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00069550
eigenvalues EBANDS = 2469.43903307
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4222.27238244 eV
energy without entropy = 4222.27168695 energy(sigma->0) = 4222.27215061
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10992
total energy-change (2. order) :-0.4325950E+04 (-0.3925925E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem
Tr[quadrupol] -14403.357662
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005133 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741480
Ewald energy TEWEN = 352745.49270540
-Hartree energ DENC = -403233.56375396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.44373062
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00467178
eigenvalues EBANDS = -1856.50606604
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -103.67808395 eV
energy without entropy = -103.67341217 energy(sigma->0) = -103.67652669
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10224
total energy-change (2. order) :-0.3234452E+03 (-0.3019827E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem
Tr[quadrupol] -14403.357662
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005133 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741480
Ewald energy TEWEN = 352745.49270540
-Hartree energ DENC = -403233.56375396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.44373062
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00903384
eigenvalues EBANDS = -2179.96496929
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.12328157 eV
energy without entropy = -427.13231541 energy(sigma->0) = -427.12629285
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10800
total energy-change (2. order) :-0.8507956E+01 (-0.8404210E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem
Tr[quadrupol] -14403.357662
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005133 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741480
Ewald energy TEWEN = 352745.49270540
-Hartree energ DENC = -403233.56375396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.44373062
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01100754
eigenvalues EBANDS = -2188.47489924
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.63123782 eV
energy without entropy = -435.64224537 energy(sigma->0) = -435.63490700
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11072
total energy-change (2. order) :-0.2965730E+00 (-0.2957679E+00)
number of electron 674.0000009 magnetization 69.8707983
augmentation part 188.3191256 magnetization 53.6364354
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem
Tr[quadrupol] -14403.357662
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005133 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98628E+01 rms(broyden)= 0.98624E+01
rms(prec ) = 0.99402E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65741480
Ewald energy TEWEN = 352745.49270540
-Hartree energ DENC = -403233.56375396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.44373062
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01109067
eigenvalues EBANDS = -2188.77155533
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.92781079 eV
energy without entropy = -435.93890146 energy(sigma->0) = -435.93150768
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9704
total energy-change (2. order) : 0.4609297E+02 (-0.1117438E+02)
number of electron 674.0000009 magnetization 67.2871606
augmentation part 199.4134205 magnetization 50.6539235
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.867099 electrons x Angstroem
Tr[quadrupol] -14390.160379
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.021996 eV
added-field ion interaction 9.875192 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73392E+01 rms(broyden)= 0.73385E+01
rms(prec ) = 0.79164E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8775
0.8775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.50547759
Ewald energy TEWEN = 352745.49270540
-Hartree energ DENC = -402391.22504543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.88689137
PAW double counting = 52000.16775989 -50292.11940127
entropy T*S EENTRO = 0.00702064
eigenvalues EBANDS = -2909.50088370
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.83484221 eV
energy without entropy = -389.84186285 energy(sigma->0) = -389.83718242
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11330
total energy-change (2. order) :-0.4216803E+03 (-0.4456012E+02)
number of electron 674.0000008 magnetization 65.8338344
augmentation part 181.6441816 magnetization 45.3699034
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -6.600845 electrons x Angstroem
Tr[quadrupol] -14410.490480
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.274668 eV
added-field ion interaction -75.175503 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15079E+02 rms(broyden)= 0.15079E+02
rms(prec ) = 0.20370E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5842
1.0296 0.1389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1277.20211069
Ewald energy TEWEN = 352745.49270540
-Hartree energ DENC = -403186.32584011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.66691851
PAW double counting = 55647.46819587 -53970.29199301
entropy T*S EENTRO = 0.00120229
eigenvalues EBANDS = -2411.67910605
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -811.51517310 eV
energy without entropy = -811.51637539 energy(sigma->0) = -811.51557386
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9960
total energy-change (2. order) : 0.3186482E+03 (-0.1070723E+02)
number of electron 674.0000009 magnetization 62.9189496
augmentation part 195.5727370 magnetization 51.0054336
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 1.604126 electrons x Angstroem
Tr[quadrupol] -14406.623605
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.075279 eV
added-field ion interaction 37.413390 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90498E+01 rms(broyden)= 0.90494E+01
rms(prec ) = 0.10136E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6126
1.3616 0.3170 0.1592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1390.99039264
Ewald energy TEWEN = 352745.49270540
-Hartree energ DENC = -402994.27232796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.28052668
PAW double counting = 57527.46995916 -55874.23626583
entropy T*S EENTRO = -0.00605751
eigenvalues EBANDS = -2374.53653957
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -492.86697367 eV
energy without entropy = -492.86091616 energy(sigma->0) = -492.86495450
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10165
total energy-change (2. order) : 0.6465780E+02 (-0.6561768E+01)
number of electron 674.0000009 magnetization 60.0070953
augmentation part 199.4674125 magnetization 50.0645592
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.966802 electrons x Angstroem
Tr[quadrupol] -14387.513510
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.027345 eV
added-field ion interaction -28.318046 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61568E+01 rms(broyden)= 0.61565E+01
rms(prec ) = 0.84679E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7137
1.6912 0.6873 0.3573 0.1191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.30689091
Ewald energy TEWEN = 352745.49270540
-Hartree energ DENC = -402384.97996246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.88917365
PAW double counting = 60334.49608642 -58712.11826995
entropy T*S EENTRO = -0.00538258
eigenvalues EBANDS = -2827.24104904
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.20917433 eV
energy without entropy = -428.20379175 energy(sigma->0) = -428.20738013
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10312
total energy-change (2. order) : 0.5485739E+02 (-0.3750848E+01)
number of electron 674.0000009 magnetization 57.7335226
augmentation part 200.0374460 magnetization 41.6667782
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -1.894297 electrons x Angstroem
Tr[quadrupol] -14413.175476
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.104977 eV
added-field ion interaction -66.788490 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28528E+01 rms(broyden)= 0.28526E+01
rms(prec ) = 0.38611E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7228
1.8496 0.6510 0.6510 0.3411 0.1211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1286.75881492
Ewald energy TEWEN = 352745.49270540
-Hartree energ DENC = -403014.18843774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.43322693
PAW double counting = 60912.89017629 -59285.09658145
entropy T*S EENTRO = 0.01687407
eigenvalues EBANDS = -2114.60919385
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.35178212 eV
energy without entropy = -373.36865619 energy(sigma->0) = -373.35740681
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10418
total energy-change (2. order) :-0.1275792E+02 (-0.1754187E+01)
number of electron 674.0000010 magnetization 56.4147007
augmentation part 200.7159748 magnetization 40.4941753
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.053831 electrons x Angstroem
Tr[quadrupol] -14417.401049
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000085 eV
added-field ion interaction 1.897939 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41544E+01 rms(broyden)= 0.41539E+01
rms(prec ) = 0.55472E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7081
2.1439 0.7080 0.4887 0.4887 0.1215 0.2978
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.55013600
Ewald energy TEWEN = 352745.49270540
-Hartree energ DENC = -403035.56568637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.82301772
PAW double counting = 61584.14100942 -59961.38584196
entropy T*S EENTRO = -0.02063551
eigenvalues EBANDS = -2167.09503716
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.10969914 eV
energy without entropy = -386.08906363 energy(sigma->0) = -386.10282064
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9948
total energy-change (2. order) : 0.1256393E+02 (-0.4713053E+00)
number of electron 674.0000010 magnetization 55.2459527
augmentation part 200.8828011 magnetization 39.8674117
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.098449 electrons x Angstroem
Tr[quadrupol] -14412.201035
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000284 eV
added-field ion interaction 3.471082 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23979E+01 rms(broyden)= 0.23978E+01
rms(prec ) = 0.29789E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6718
2.0482 0.5506 0.5506 0.5748 0.5748 0.1214 0.2819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.12308010
Ewald energy TEWEN = 352745.49270540
-Hartree energ DENC = -402937.53719623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.13547213
PAW double counting = 62100.77339957 -60484.31622527
entropy T*S EENTRO = -0.01055620
eigenvalues EBANDS = -2247.15708641
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.54577362 eV
energy without entropy = -373.53521741 energy(sigma->0) = -373.54225488
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10194
total energy-change (2. order) : 0.1817675E+01 (-0.1948783E+00)
number of electron 674.0000010 magnetization 54.1752649
augmentation part 201.1243204 magnetization 38.2300199
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.307625 electrons x Angstroem
Tr[quadrupol] -14406.769741
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002768 eV
added-field ion interaction 10.846138 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15036E+01 rms(broyden)= 0.15035E+01
rms(prec ) = 0.17883E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6488
2.0783 0.6676 0.6676 0.5424 0.1215 0.4160 0.4160 0.2811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.49565127
Ewald energy TEWEN = 352745.49270540
-Hartree energ DENC = -402812.34740442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.71812026
PAW double counting = 61910.24426609 -60291.83611096
entropy T*S EENTRO = -0.00708749
eigenvalues EBANDS = -2379.43887252
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.72809905 eV
energy without entropy = -371.72101156 energy(sigma->0) = -371.72573655
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10214
total energy-change (2. order) :-0.3126885E+01 (-0.1229649E+00)
number of electron 674.0000010 magnetization 51.8785808
augmentation part 201.0321950 magnetization 36.0148883
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.357111 electrons x Angstroem
Tr[quadrupol] -14404.010749
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003731 eV
added-field ion interaction 10.459937 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12519E+01 rms(broyden)= 0.12518E+01
rms(prec ) = 0.13322E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6684
2.1269 0.8748 0.8748 0.5810 0.4574 0.4574 0.1215 0.2987 0.2235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.10848729
Ewald energy TEWEN = 352745.49270540
-Hartree energ DENC = -402764.17261142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.60012066
PAW double counting = 61980.52275678 -60362.50187861
entropy T*S EENTRO = -0.00848734
eigenvalues EBANDS = -2426.84670984
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.85498377 eV
energy without entropy = -374.84649643 energy(sigma->0) = -374.85215465
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10658
total energy-change (2. order) :-0.6946566E+01 (-0.1580090E+00)
number of electron 674.0000009 magnetization 49.4987577
augmentation part 201.0039488 magnetization 34.1526823
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.328503 electrons x Angstroem
Tr[quadrupol] -14401.105544
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003157 eV
added-field ion interaction 18.443103 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15029E+01 rms(broyden)= 0.15028E+01
rms(prec ) = 0.18229E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6847
2.0434 0.8866 0.8866 0.6411 0.6411 0.5731 0.5731 0.1215 0.2683 0.2123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.09222717
Ewald energy TEWEN = 352745.49270540
-Hartree energ DENC = -402714.21478416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.15290881
PAW double counting = 62131.09730540 -60513.69736518
entropy T*S EENTRO = -0.01475802
eigenvalues EBANDS = -2486.66042237
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.80154965 eV
energy without entropy = -381.78679162 energy(sigma->0) = -381.79663030
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11070
total energy-change (2. order) :-0.4758875E+01 (-0.2175889E+00)
number of electron 674.0000009 magnetization 47.5731734
augmentation part 200.4886218 magnetization 32.0178408
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.157568 electrons x Angstroem
Tr[quadrupol] -14402.814097
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000726 eV
added-field ion interaction 10.256717 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12706E+01 rms(broyden)= 0.12706E+01
rms(prec ) = 0.15753E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6933
1.9959 1.1395 0.8853 0.8853 0.6795 0.6795 0.1215 0.3738 0.3738 0.2920
0.2007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.90827195
Ewald energy TEWEN = 352745.49270540
-Hartree energ DENC = -402786.02740597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.27336343
PAW double counting = 62070.36578755 -60450.14983478
entropy T*S EENTRO = -0.00479133
eigenvalues EBANDS = -2411.36915461
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.56042505 eV
energy without entropy = -386.55563372 energy(sigma->0) = -386.55882794
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10714
total energy-change (2. order) :-0.2516981E+01 (-0.1271621E+00)
number of electron 674.0000009 magnetization 45.1614665
augmentation part 200.1465567 magnetization 30.0737530
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.099184 electrons x Angstroem
Tr[quadrupol] -14404.793477
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000288 eV
added-field ion interaction 3.496989 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86321E+00 rms(broyden)= 0.86319E+00
rms(prec ) = 0.10260E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7240
2.0743 1.7126 0.9808 0.8378 0.6768 0.6768 0.4301 0.4301 0.1215 0.2906
0.2577 0.1994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.14898288
Ewald energy TEWEN = 352745.49270540
-Hartree energ DENC = -402850.65526734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.31053385
PAW double counting = 62019.41586902 -60397.73509410
entropy T*S EENTRO = -0.00561651
eigenvalues EBANDS = -2342.00015252
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.07740600 eV
energy without entropy = -389.07178950 energy(sigma->0) = -389.07553383
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10759
total energy-change (2. order) :-0.3768341E+01 (-0.9220771E-01)
number of electron 674.0000009 magnetization 43.1127471
augmentation part 200.1594763 magnetization 28.8369372
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.063084 electrons x Angstroem
Tr[quadrupol] -14405.071462
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000116 eV
added-field ion interaction 3.353513 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80516E+00 rms(broyden)= 0.80515E+00
rms(prec ) = 0.96793E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7249
2.0883 2.0883 0.9746 0.7058 0.7058 0.7412 0.4697 0.4697 0.1215 0.3198
0.2705 0.2705 0.1975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.00567790
Ewald energy TEWEN = 352745.49270540
-Hartree energ DENC = -402854.22461140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.50679345
PAW double counting = 62000.52046601 -60379.14677831
entropy T*S EENTRO = -0.00560685
eigenvalues EBANDS = -2338.94502654
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.84574702 eV
energy without entropy = -392.84014018 energy(sigma->0) = -392.84387807
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10716
total energy-change (2. order) :-0.2400974E+01 (-0.6317933E-01)
number of electron 674.0000009 magnetization 41.0246065
augmentation part 200.2894390 magnetization 27.5264082
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.111889 electrons x Angstroem
Tr[quadrupol] -14404.538181
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000366 eV
added-field ion interaction 6.281801 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69550E+00 rms(broyden)= 0.69549E+00
rms(prec ) = 0.82095E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7307
2.1877 2.1877 0.7874 0.7874 0.8167 0.8167 0.5367 0.5367 0.1215 0.3672
0.3672 0.2855 0.2338 0.1981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.93371585
Ewald energy TEWEN = 352745.49270540
-Hartree energ DENC = -402832.06080906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.67273986
PAW double counting = 61944.83797508 -60323.62543832
entropy T*S EENTRO = -0.00998656
eigenvalues EBANDS = -2364.43825707
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.24672150 eV
energy without entropy = -395.23673495 energy(sigma->0) = -395.24339265
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11137
total energy-change (2. order) :-0.2445869E+01 (-0.5833823E-01)
number of electron 674.0000009 magnetization 38.9815207
augmentation part 200.3863177 magnetization 26.3895821
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.192590 electrons x Angstroem
Tr[quadrupol] -14404.103828
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001085 eV
added-field ion interaction 10.812556 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63957E+00 rms(broyden)= 0.63956E+00
rms(prec ) = 0.70850E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7292
2.3382 2.1010 0.8795 0.8795 0.8394 0.8394 0.5890 0.5890 0.3949 0.3949
0.1215 0.2869 0.1975 0.2436 0.2436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.46375258
Ewald energy TEWEN = 352745.49270540
-Hartree energ DENC = -402811.27517538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.82644372
PAW double counting = 61858.17893231 -60236.61124589
entropy T*S EENTRO = -0.01699289
eigenvalues EBANDS = -2390.70164331
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.69259015 eV
energy without entropy = -397.67559726 energy(sigma->0) = -397.68692585
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11130
total energy-change (2. order) :-0.1944059E+01 (-0.4542488E-01)
number of electron 674.0000009 magnetization 35.6845880
augmentation part 200.4406128 magnetization 23.9377700
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.248796 electrons x Angstroem
Tr[quadrupol] -14403.665268
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001811 eV
added-field ion interaction 13.968120 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61477E+00 rms(broyden)= 0.61476E+00
rms(prec ) = 0.67983E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7876
2.8147 1.9750 1.3362 1.3362 0.7072 0.7072 0.6777 0.6777 0.4838 0.4838
0.1215 0.3414 0.2833 0.2506 0.1971 0.2082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.61859015
Ewald energy TEWEN = 352745.49270540
-Hartree energ DENC = -402795.64261409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.44610123
PAW double counting = 61806.47512042 -60184.74546035
entropy T*S EENTRO = -0.01941673
eigenvalues EBANDS = -2410.21230846
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.63664913 eV
energy without entropy = -399.61723239 energy(sigma->0) = -399.63017688
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11963
total energy-change (2. order) :-0.2685625E+01 (-0.8540097E-01)
number of electron 674.0000009 magnetization 29.8613175
augmentation part 200.4273144 magnetization 19.1983646
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.282116 electrons x Angstroem
Tr[quadrupol] -14403.353136
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002328 eV
added-field ion interaction 14.155393 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70454E+00 rms(broyden)= 0.70453E+00
rms(prec ) = 0.79938E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8925
4.2153 2.3369 1.4826 1.4826 0.7406 0.7406 0.8012 0.5640 0.5640 0.4344
0.4344 0.1215 0.3275 0.2810 0.2480 0.1982 0.2003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.80534621
Ewald energy TEWEN = 352745.49270540
-Hartree energ DENC = -402788.70622164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.58756452
PAW double counting = 61756.37862721 -60134.50835310
entropy T*S EENTRO = -0.01409184
eigenvalues EBANDS = -2418.30848399
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.32227393 eV
energy without entropy = -402.30818209 energy(sigma->0) = -402.31757665
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13055
total energy-change (2. order) :-0.3932752E+01 (-0.2092549E+00)
number of electron 674.0000009 magnetization 25.1705695
augmentation part 200.2504458 magnetization 16.6237218
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.187322 electrons x Angstroem
Tr[quadrupol] -14404.548937
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001027 eV
added-field ion interaction 8.840137 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54229E+00 rms(broyden)= 0.54228E+00
rms(prec ) = 0.57876E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9814
5.9828 2.3323 1.5670 1.5670 0.7665 0.7665 0.7904 0.5992 0.5992 0.4394
0.4394 0.4585 0.1215 0.3104 0.2810 0.2471 0.1970 0.2008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.49139232
Ewald energy TEWEN = 352745.49270540
-Hartree energ DENC = -402813.53373682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.82193571
PAW double counting = 61586.73448574 -59963.37225663
entropy T*S EENTRO = -0.01724730
eigenvalues EBANDS = -2390.82293799
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.25502626 eV
energy without entropy = -406.23777896 energy(sigma->0) = -406.24927716
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12468
total energy-change (2. order) :-0.3353296E+01 (-0.1149785E+00)
number of electron 674.0000009 magnetization 23.3961252
augmentation part 200.1183290 magnetization 16.8266880
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.042039 electrons x Angstroem
Tr[quadrupol] -14406.396195
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000052 eV
added-field ion interaction 1.983924 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49676E+00 rms(broyden)= 0.49674E+00
rms(prec ) = 0.50446E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9653
6.3774 2.3544 1.5961 1.5961 0.7719 0.7719 0.7497 0.6104 0.6104 0.4733
0.4319 0.4319 0.1215 0.2885 0.2885 0.2490 0.1975 0.2008 0.2195
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.63615354
Ewald energy TEWEN = 352745.49270540
-Hartree energ DENC = -402845.95799725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.12854649
PAW double counting = 61481.69796408 -59857.66528936
entropy T*S EENTRO = -0.02700463
eigenvalues EBANDS = -2352.86403373
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.60832216 eV
energy without entropy = -409.58131754 energy(sigma->0) = -409.59932062
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10829
total energy-change (2. order) :-0.1492842E+01 (-0.1443486E-01)
number of electron 674.0000009 magnetization 23.2383197
augmentation part 200.0758013 magnetization 17.5533026
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.037478 electrons x Angstroem
Tr[quadrupol] -14407.200204
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000041 eV
added-field ion interaction -1.768678 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49001E+00 rms(broyden)= 0.49001E+00
rms(prec ) = 0.49352E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9190
6.3316 2.3454 1.5921 1.5921 0.7710 0.7710 0.7536 0.6083 0.6083 0.4879
0.4326 0.4326 0.1215 0.2904 0.2904 0.2496 0.2312 0.1973 0.2007 0.0727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.88356194
Ewald energy TEWEN = 352745.49270540
-Hartree energ DENC = -402859.91453031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.76887450
PAW double counting = 61453.53984991 -59829.39870891
entropy T*S EENTRO = -0.02917716
eigenvalues EBANDS = -2335.39437318
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.10116450 eV
energy without entropy = -411.07198733 energy(sigma->0) = -411.09143877
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10904
total energy-change (2. order) :-0.2864008E+00 (-0.1729484E-02)
number of electron 674.0000009 magnetization 23.2890456
augmentation part 200.0749972 magnetization 17.6856261
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.044108 electrons x Angstroem
Tr[quadrupol] -14407.268247
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000057 eV
added-field ion interaction -2.081541 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48945E+00 rms(broyden)= 0.48945E+00
rms(prec ) = 0.49289E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8932
6.2470 2.3303 1.5832 1.5832 0.7701 0.7701 0.7525 0.6071 0.6071 0.3743
0.5059 0.4318 0.4318 0.1215 0.2930 0.2930 0.2729 0.2458 0.1972 0.2008
0.1378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.57068397
Ewald energy TEWEN = 352745.49270540
-Hartree energ DENC = -402860.88298207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.49169244
PAW double counting = 61450.65801393 -59826.50815827
entropy T*S EENTRO = -0.02913030
eigenvalues EBANDS = -2334.13102367
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.38756527 eV
energy without entropy = -411.35843497 energy(sigma->0) = -411.37785517
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11540
total energy-change (2. order) :-0.1360259E-01 (-0.3262123E-03)
number of electron 674.0000009 magnetization 23.2130720
augmentation part 200.0748470 magnetization 17.5830286
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.042306 electrons x Angstroem
Tr[quadrupol] -14407.249436
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000052 eV
added-field ion interaction -1.996520 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48867E+00 rms(broyden)= 0.48867E+00
rms(prec ) = 0.49206E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8634
6.2114 2.3334 1.5789 1.5789 0.7706 0.7706 0.5229 0.7485 0.6088 0.6088
0.5085 0.4319 0.4319 0.1215 0.2949 0.2949 0.2735 0.2457 0.1972 0.2008
0.1303 0.1303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.65570902
Ewald energy TEWEN = 352745.49270540
-Hartree energ DENC = -402860.60365196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.47619769
PAW double counting = 61451.62038678 -59827.47652148
entropy T*S EENTRO = -0.02915971
eigenvalues EBANDS = -2334.48746691
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.40116786 eV
energy without entropy = -411.37200815 energy(sigma->0) = -411.39144795
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10755
total energy-change (2. order) :-0.1973198E-01 (-0.5979937E-04)
number of electron 674.0000009 magnetization 26.1695476
augmentation part 200.0728033 magnetization 20.5789573
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.045176 electrons x Angstroem
Tr[quadrupol] -14407.274323
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000060 eV
added-field ion interaction -2.131945 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48978E+00 rms(broyden)= 0.48978E+00
rms(prec ) = 0.49309E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9394
6.0679 2.2514 2.3516 1.5303 1.5303 0.7799 0.7799 0.7620 0.6869 0.6869
0.5499 0.5499 0.4415 0.4415 0.4186 0.1215 0.3119 0.2809 0.2482 0.2482
0.1972 0.2005 0.1702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.52027724
Ewald energy TEWEN = 352745.49270540
-Hartree energ DENC = -402861.11067182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.46059115
PAW double counting = 61451.29739148 -59827.15029536
entropy T*S EENTRO = -0.02912778
eigenvalues EBANDS = -2333.85240346
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.42089984 eV
energy without entropy = -411.39177205 energy(sigma->0) = -411.41119058
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16906
total energy-change (2. order) : 0.1905484E+00 (-0.6997413E-02)
number of electron 674.0000009 magnetization 29.7222810
augmentation part 200.1259694 magnetization 22.3922716
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.037417 electrons x Angstroem
Tr[quadrupol] -14406.423699
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000041 eV
added-field ion interaction 1.654158 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46941E+00 rms(broyden)= 0.46940E+00
rms(prec ) = 0.48289E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0045
6.0128 4.1532 2.3228 1.4971 1.4971 0.8496 0.8496 0.7429 0.7429 0.6852
0.5923 0.5923 0.5051 0.4525 0.4525 0.3847 0.1215 0.3222 0.2783 0.2472
0.2369 0.1973 0.2005 0.1712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.30639841
Ewald energy TEWEN = 352745.49270540
-Hartree energ DENC = -402845.40987800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.74096979
PAW double counting = 61456.78031230 -59832.55522682
entropy T*S EENTRO = -0.02174750
eigenvalues EBANDS = -2353.51451837
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.23035148 eV
energy without entropy = -411.20860398 energy(sigma->0) = -411.22310232
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17673
total energy-change (2. order) : 0.9382458E-01 (-0.1120610E-01)
number of electron 674.0000009 magnetization 33.3555765
augmentation part 200.1464655 magnetization 24.4239959
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.124778 electrons x Angstroem
Tr[quadrupol] -14405.359340
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000455 eV
added-field ion interaction 5.516257 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50724E+00 rms(broyden)= 0.50724E+00
rms(prec ) = 0.52341E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0331
5.8623 5.6121 2.3498 1.4914 1.4914 0.9251 0.9251 0.7388 0.7388 0.6076
0.6076 0.5909 0.5909 0.4620 0.4620 0.3812 0.1215 0.3250 0.2764 0.2505
0.2426 0.1973 0.2001 0.2077 0.1702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.16808311
Ewald energy TEWEN = 352745.49270540
-Hartree energ DENC = -402826.96067622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.09949855
PAW double counting = 61491.06648062 -59866.96805137
entropy T*S EENTRO = -0.01119640
eigenvalues EBANDS = -2375.97400391
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.13652691 eV
energy without entropy = -411.12533051 energy(sigma->0) = -411.13279477
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17053
total energy-change (2. order) : 0.3824742E+00 (-0.7352860E-02)
number of electron 674.0000009 magnetization 30.1455454
augmentation part 200.1627649 magnetization 20.2039641
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.214920 electrons x Angstroem
Tr[quadrupol] -14404.160914
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001351 eV
added-field ion interaction 9.501274 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61171E+00 rms(broyden)= 0.61170E+00
rms(prec ) = 0.62552E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9572
6.2954 3.7566 2.2885 1.4954 1.4954 0.9221 0.9221 0.7491 0.7491 0.4943
0.5943 0.5943 0.6036 0.6036 0.4626 0.4626 0.3990 0.1215 0.3214 0.2776
0.2492 0.2437 0.1973 0.2003 0.2165 0.1706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.15220450
Ewald energy TEWEN = 352745.49270540
-Hartree energ DENC = -402804.66492077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.78551337
PAW double counting = 61514.00480595 -59889.93888049
entropy T*S EENTRO = -0.00903718
eigenvalues EBANDS = -2402.52707679
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.75405269 eV
energy without entropy = -410.74501551 energy(sigma->0) = -410.75104030
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16218
total energy-change (2. order) :-0.5803629E+00 (-0.4620285E-02)
number of electron 674.0000009 magnetization 20.5505552
augmentation part 200.1343404 magnetization 11.4219157
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.109824 electrons x Angstroem
Tr[quadrupol] -14405.432166
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000353 eV
added-field ion interaction 4.855142 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52955E+00 rms(broyden)= 0.52955E+00
rms(prec ) = 0.54581E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9900
7.7796 2.0070 2.0070 2.2253 1.5793 1.5793 1.0075 1.0075 0.7544 0.7544
0.6040 0.6040 0.5764 0.5120 0.5120 0.4454 0.4454 0.1215 0.3614 0.3158
0.2810 0.2461 0.2377 0.2005 0.1974 0.1974 0.1708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.50707023
Ewald energy TEWEN = 352745.49270540
-Hartree energ DENC = -402828.38846208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.01693294
PAW double counting = 61501.01309875 -59876.96381579
entropy T*S EENTRO = -0.01134407
eigenvalues EBANDS = -2373.95123432
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.33441563 eV
energy without entropy = -411.32307155 energy(sigma->0) = -411.33063427
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17909
total energy-change (2. order) :-0.1404714E+01 (-0.6175751E-01)
number of electron 674.0000009 magnetization 11.8499101
augmentation part 199.9527921 magnetization 6.6260391
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.273061 electrons x Angstroem
Tr[quadrupol] -14410.035334
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002181 eV
added-field ion interaction -10.442193 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55609E+00 rms(broyden)= 0.55604E+00
rms(prec ) = 0.58667E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1367
11.4498 2.1326 2.1326 2.3104 1.7742 1.7742 1.1164 1.1164 0.7583 0.7583
0.6577 0.6177 0.6177 0.5314 0.5314 0.4455 0.4455 0.4136 0.1215 0.3192
0.2796 0.2830 0.2463 0.2343 0.2005 0.1973 0.1707 0.1927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.20790714
Ewald energy TEWEN = 352745.49270540
-Hartree energ DENC = -402905.77453107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.47437206
PAW double counting = 61443.26729055 -59819.18542595
entropy T*S EENTRO = -0.02727699
eigenvalues EBANDS = -2281.14480429
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.73912984 eV
energy without entropy = -412.71185284 energy(sigma->0) = -412.73003751
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17907
total energy-change (2. order) :-0.1290732E+01 (-0.5060490E-01)
number of electron 674.0000010 magnetization 12.3544742
augmentation part 199.2207690 magnetization 10.6007195
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.594397 electrons x Angstroem
Tr[quadrupol] -14413.597325
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010336 eV
added-field ion interaction -19.183601 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90350E+00 rms(broyden)= 0.90214E+00
rms(prec ) = 0.10250E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0958
11.3755 2.1502 2.1502 2.2712 1.7307 1.7307 1.1366 1.1366 0.7582 0.7582
0.6198 0.6198 0.6453 0.5324 0.5324 0.4436 0.4436 0.4118 0.1215 0.0820
0.3196 0.2790 0.2873 0.2465 0.2341 0.2005 0.1973 0.1707 0.1925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.45834483
Ewald energy TEWEN = 352745.49270540
-Hartree energ DENC = -402945.63389671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.50396120
PAW double counting = 61353.42456165 -59729.27517137
entropy T*S EENTRO = -0.00168323
eigenvalues EBANDS = -2232.94931740
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.02986233 eV
energy without entropy = -414.02817910 energy(sigma->0) = -414.02930125
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15209
total energy-change (2. order) :-0.3235287E+00 (-0.2980274E-02)
number of electron 674.0000010 magnetization 12.2890435
augmentation part 199.1931281 magnetization 10.3778491
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.584293 electrons x Angstroem
Tr[quadrupol] -14412.763579
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009988 eV
added-field ion interaction -38.033820 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95227E+00 rms(broyden)= 0.95221E+00
rms(prec ) = 0.10788E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0635
11.3946 2.1549 2.1549 2.2713 1.7321 1.7321 1.1343 1.1343 0.7581 0.7581
0.6205 0.6205 0.6436 0.5316 0.5316 0.4433 0.4433 0.4120 0.1215 0.0922
0.0922 0.3197 0.2873 0.2790 0.2465 0.2341 0.2005 0.1973 0.1708 0.1924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.60847345
Ewald energy TEWEN = 352745.49270540
-Hartree energ DENC = -402954.59419610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.46467138
PAW double counting = 61358.33919302 -59734.18473090
entropy T*S EENTRO = -0.00552834
eigenvalues EBANDS = -2205.42461223
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.35339100 eV
energy without entropy = -414.34786266 energy(sigma->0) = -414.35154822
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10998
total energy-change (2. order) : 0.2700605E+00 (-0.1087863E-03)
number of electron 674.0000010 magnetization 11.4549113
augmentation part 199.1984150 magnetization 9.5567575
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.561915 electrons x Angstroem
Tr[quadrupol] -14412.255329
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009237 eV
added-field ion interaction -46.636418 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95328E+00 rms(broyden)= 0.95328E+00
rms(prec ) = 0.10805E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0555
11.4840 2.1854 2.1854 2.2365 1.7564 1.7564 1.1184 1.1184 0.7583 0.7583
0.6251 0.6251 0.6333 0.5330 0.5330 0.3581 0.3581 0.4450 0.4450 0.4081
0.1215 0.3197 0.2796 0.2887 0.2466 0.2336 0.2005 0.1973 0.1929 0.1707
0.1486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1307.00662678
Ewald energy TEWEN = 352745.49270540
-Hartree energ DENC = -402952.55546055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.66443465
PAW double counting = 61358.62753998 -59734.47460456
entropy T*S EENTRO = -0.00517436
eigenvalues EBANDS = -2198.79003115
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.08333051 eV
energy without entropy = -414.07815615 energy(sigma->0) = -414.08160572
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16117
total energy-change (2. order) : 0.4660068E+00 (-0.3192710E-02)
number of electron 674.0000010 magnetization 11.1731796
augmentation part 199.7124956 magnetization 8.9222525
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.474340 electrons x Angstroem
Tr[quadrupol] -14411.351073
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006582 eV
added-field ion interaction -43.613781 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62479E+00 rms(broyden)= 0.62362E+00
rms(prec ) = 0.66275E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0293
11.5113 2.1818 2.1818 2.2202 1.7639 1.7639 1.1259 1.1259 0.7586 0.7586
0.6316 0.6316 0.6073 0.5401 0.5401 0.3905 0.3905 0.4472 0.4472 0.4102
0.1215 0.0951 0.3200 0.2800 0.2901 0.2466 0.2336 0.2005 0.1973 0.1931
0.1707 0.1600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1310.03191769
Ewald energy TEWEN = 352745.49270540
-Hartree energ DENC = -402927.39871937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.63566780
PAW double counting = 61376.00515953 -59752.04882099
entropy T*S EENTRO = -0.00576251
eigenvalues EBANDS = -2226.28010453
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.61732367 eV
energy without entropy = -413.61156116 energy(sigma->0) = -413.61540283
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12834
total energy-change (2. order) :-0.7845081E+00 (-0.6180359E-03)
number of electron 674.0000010 magnetization 4.5593803
augmentation part 199.5905998 magnetization 2.1369221
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.482973 electrons x Angstroem
Tr[quadrupol] -14411.427255
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006824 eV
added-field ion interaction -45.848555 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70726E+00 rms(broyden)= 0.70716E+00
rms(prec ) = 0.76058E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1348
15.4113 2.0753 2.0753 2.1503 1.8536 1.8536 1.1971 1.1971 0.7611 0.7611
0.6596 0.6596 0.4415 0.4415 0.5320 0.5320 0.5541 0.4590 0.4590 0.4451
0.1804 0.1215 0.3201 0.3201 0.2839 0.2839 0.2467 0.2330 0.2004 0.1973
0.1915 0.1707 0.1783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1307.79690281
Ewald energy TEWEN = 352745.49270540
-Hartree energ DENC = -402930.57533593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.92433467
PAW double counting = 61373.22210101 -59749.25582298
entropy T*S EENTRO = 0.00253507
eigenvalues EBANDS = -2220.95988508
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.40183172 eV
energy without entropy = -414.40436679 energy(sigma->0) = -414.40267674
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17873
total energy-change (2. order) : 0.8093928E-01 (-0.1491616E-01)
number of electron 674.0000010 magnetization 3.5451361
augmentation part 200.0359061 magnetization 2.7817678
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.581414 electrons x Angstroem
Tr[quadrupol] -14412.818016
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009889 eV
added-field ion interaction -53.458873 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42120E+00 rms(broyden)= 0.41964E+00
rms(prec ) = 0.48593E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1230
15.9525 1.9847 1.9847 2.1010 1.9452 1.9452 1.1839 1.1839 0.7620 0.7620
0.6734 0.6734 0.4484 0.4484 0.5695 0.5238 0.5238 0.4673 0.4673 0.1802
0.4425 0.1215 0.3066 0.3066 0.3098 0.2845 0.2468 0.2357 0.2234 0.2004
0.1974 0.1929 0.1705 0.1613
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1300.18351949
Ewald energy TEWEN = 352745.49270540
-Hartree energ DENC = -402940.85050920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.91100604
PAW double counting = 61342.97214037 -59719.29430623
entropy T*S EENTRO = 0.01130101
eigenvalues EBANDS = -2202.69738262
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.32089244 eV
energy without entropy = -414.33219345 energy(sigma->0) = -414.32465944
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16000
total energy-change (2. order) :-0.4392039E+00 (-0.1948290E-02)
number of electron 674.0000010 magnetization 3.4616798
augmentation part 199.2656111 magnetization 3.1420842
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.697762 electrons x Angstroem
Tr[quadrupol] -14414.933794
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014243 eV
added-field ion interaction -32.928842 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79786E+00 rms(broyden)= 0.79649E+00
rms(prec ) = 0.93213E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0980
15.8692 2.0606 2.0051 2.0051 1.9584 1.9584 1.1713 1.1713 0.7619 0.7619
0.6709 0.6709 0.5164 0.5164 0.6124 0.5236 0.5236 0.4567 0.4567 0.1797
0.4131 0.1215 0.3169 0.2837 0.2850 0.2850 0.2270 0.2270 0.2465 0.2326
0.2004 0.1973 0.1707 0.1913 0.1810
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.70919649
Ewald energy TEWEN = 352745.49270540
-Hartree energ DENC = -402955.18607093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.57952996
PAW double counting = 61356.41877676 -59732.97497359
entropy T*S EENTRO = 0.03684393
eigenvalues EBANDS = -2208.78673764
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.76009632 eV
energy without entropy = -414.79694025 energy(sigma->0) = -414.77237763
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13369
total energy-change (2. order) : 0.6765300E+00 (-0.7024749E-03)
number of electron 674.0000010 magnetization 3.0556804
augmentation part 199.5022018 magnetization 2.8733504
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.664498 electrons x Angstroem
Tr[quadrupol] -14413.998526
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012918 eV
added-field ion interaction -45.237307 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59567E+00 rms(broyden)= 0.59559E+00
rms(prec ) = 0.69125E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1778
17.9833 2.0748 2.0748 1.9436 1.9101 1.9101 1.4409 1.4409 0.9863 0.9863
0.7549 0.7549 0.6775 0.5654 0.5654 0.5401 0.5401 0.4104 0.4104 0.4414
0.4414 0.1765 0.4271 0.1215 0.3249 0.3249 0.2773 0.2773 0.2468 0.2299
0.2119 0.2004 0.1973 0.1923 0.1705 0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1308.40205668
Ewald energy TEWEN = 352745.49270540
-Hartree energ DENC = -402948.84330108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.10479586
PAW double counting = 61372.17259017 -59748.90058722
entropy T*S EENTRO = 0.01092647
eigenvalues EBANDS = -2202.47338593
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.08356633 eV
energy without entropy = -414.09449280 energy(sigma->0) = -414.08720849
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17551
total energy-change (2. order) :-0.7142258E+00 (-0.8885161E-02)
number of electron 674.0000009 magnetization 2.8010713
augmentation part 200.1260213 magnetization 2.4535336
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.559041 electrons x Angstroem
Tr[quadrupol] -14412.301875
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009143 eV
added-field ion interaction -41.394009 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29969E+00 rms(broyden)= 0.29724E+00
rms(prec ) = 0.33911E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2074
19.6907 2.0484 2.0484 2.0357 2.0357 1.6806 1.6806 1.5801 0.9283 0.9283
0.7551 0.7551 0.4134 0.4134 0.5894 0.5894 0.5234 0.5234 0.5626 0.5626
0.1765 0.4429 0.4429 0.1215 0.3437 0.3437 0.3001 0.2801 0.2724 0.2464
0.2316 0.1971 0.2003 0.1992 0.1919 0.1706 0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1312.24912928
Ewald energy TEWEN = 352745.49270540
-Hartree energ DENC = -402891.23417867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.19330523
PAW double counting = 61413.74327842 -59791.06105420
entropy T*S EENTRO = 0.00302495
eigenvalues EBANDS = -2263.13463581
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.79779209 eV
energy without entropy = -414.80081704 energy(sigma->0) = -414.79880041
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16100
total energy-change (2. order) :-0.7125427E+00 (-0.1787762E-02)
number of electron 674.0000009 magnetization 2.8571073
augmentation part 200.1421461 magnetization 2.5378818
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.538683 electrons x Angstroem
Tr[quadrupol] -14412.182073
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008489 eV
added-field ion interaction -39.886589 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26462E+00 rms(broyden)= 0.26450E+00
rms(prec ) = 0.31305E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2116
20.4362 2.2774 2.2774 1.9815 1.9815 1.6707 1.6707 1.4312 0.9292 0.9292
0.7580 0.7580 0.6506 0.6506 0.4133 0.4133 0.5250 0.5250 0.5451 0.5059
0.5059 0.1766 0.4043 0.4043 0.1215 0.3558 0.3089 0.2793 0.2793 0.2793
0.2467 0.2327 0.2004 0.1973 0.1912 0.1912 0.1706 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1313.75720295
Ewald energy TEWEN = 352745.49270540
-Hartree energ DENC = -402880.67557225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.38914644
PAW double counting = 61428.87305345 -59806.44484049
entropy T*S EENTRO = 0.00204008
eigenvalues EBANDS = -2274.85470366
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.51033476 eV
energy without entropy = -415.51237484 energy(sigma->0) = -415.51101479
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14834
total energy-change (2. order) :-0.7640408E-01 (-0.8174114E-03)
number of electron 674.0000009 magnetization 2.5679970
augmentation part 200.1481404 magnetization 2.2235881
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.516835 electrons x Angstroem
Tr[quadrupol] -14411.909810
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007814 eV
added-field ion interaction -38.268822 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21493E+00 rms(broyden)= 0.21492E+00
rms(prec ) = 0.24788E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2240
21.3415 2.4211 2.4211 1.9244 1.9244 1.6113 1.6113 1.5421 0.9644 0.9644
0.7657 0.7657 0.7251 0.7251 0.6033 0.4133 0.4133 0.5271 0.5271 0.5075
0.5075 0.4308 0.4308 0.1766 0.1215 0.3575 0.3346 0.3227 0.2771 0.2771
0.2466 0.2298 0.2197 0.2004 0.1973 0.1918 0.1706 0.1794 0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.37564505
Ewald energy TEWEN = 352745.49270540
-Hartree energ DENC = -402870.92464912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.22002338
PAW double counting = 61448.83577265 -59826.66344058
entropy T*S EENTRO = 0.00296241
eigenvalues EBANDS = -2285.87639133
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.58673884 eV
energy without entropy = -415.58970125 energy(sigma->0) = -415.58772631
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13905
total energy-change (2. order) :-0.1119144E+00 (-0.4992238E-03)
number of electron 674.0000010 magnetization 2.2530112
augmentation part 200.1499195 magnetization 1.9341612
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.509862 electrons x Angstroem
Tr[quadrupol] -14411.802087
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007605 eV
added-field ion interaction -36.231283 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18601E+00 rms(broyden)= 0.18601E+00
rms(prec ) = 0.21283E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2247
21.7832 2.3659 2.3659 1.8862 1.8862 1.7110 1.7110 1.7329 0.9701 0.9701
0.7897 0.7897 0.7621 0.7621 0.6134 0.5596 0.5596 0.4117 0.4117 0.5352
0.5352 0.1766 0.4399 0.4399 0.4029 0.1215 0.3289 0.3289 0.2774 0.2774
0.2681 0.2461 0.2323 0.2323 0.2004 0.1973 0.1915 0.1706 0.1784 0.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.41339391
Ewald energy TEWEN = 352745.49270540
-Hartree energ DENC = -402862.36058157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.03245103
PAW double counting = 61451.86071799 -59829.78472150
entropy T*S EENTRO = 0.00231013
eigenvalues EBANDS = -2296.30556190
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.69865319 eV
energy without entropy = -415.70096332 energy(sigma->0) = -415.69942323
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14142
total energy-change (2. order) :-0.1548125E+00 (-0.5936557E-03)
number of electron 674.0000010 magnetization 2.0867471
augmentation part 200.1636010 magnetization 1.8122467
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.480946 electrons x Angstroem
Tr[quadrupol] -14411.352098
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006767 eV
added-field ion interaction -32.741558 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16908E+00 rms(broyden)= 0.16907E+00
rms(prec ) = 0.19432E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2237
21.8154 2.4587 2.4587 1.8565 1.8565 1.8941 1.7250 1.7250 1.0872 1.0872
0.8646 0.8646 0.7459 0.7459 0.4114 0.4114 0.5593 0.5593 0.5619 0.5619
0.5522 0.5522 0.1766 0.4299 0.4299 0.3619 0.3619 0.1215 0.3133 0.2772
0.2772 0.2702 0.2467 0.2292 0.2185 0.2004 0.1973 0.1916 0.1706 0.1765
0.1658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.90395657
Ewald energy TEWEN = 352745.49270540
-Hartree energ DENC = -402843.71307627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.79304251
PAW double counting = 61448.08485035 -59826.05239640
entropy T*S EENTRO = 0.00194417
eigenvalues EBANDS = -2318.31512533
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.85346569 eV
energy without entropy = -415.85540986 energy(sigma->0) = -415.85411375
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14915
total energy-change (2. order) :-0.1030065E+00 (-0.9480691E-03)
number of electron 674.0000010 magnetization 1.3074409
augmentation part 200.1801862 magnetization 1.0512687
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.431151 electrons x Angstroem
Tr[quadrupol] -14410.576571
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005438 eV
added-field ion interaction -28.065276 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13953E+00 rms(broyden)= 0.13953E+00
rms(prec ) = 0.15408E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2414
22.3139 2.8835 2.8835 1.8725 1.8725 1.9976 1.4768 1.4768 1.2205 1.2205
0.9177 0.9177 0.7543 0.7543 0.6672 0.6672 0.4117 0.4117 0.5426 0.5426
0.5468 0.5468 0.1766 0.4916 0.4262 0.4262 0.1215 0.3516 0.3197 0.3197
0.2773 0.2773 0.2508 0.2465 0.2259 0.2259 0.2004 0.1973 0.1916 0.1706
0.1768 0.1658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.58156693
Ewald energy TEWEN = 352745.49270540
-Hartree energ DENC = -402817.23201729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.56888862
PAW double counting = 61460.59538051 -59838.76408778
entropy T*S EENTRO = 0.00130037
eigenvalues EBANDS = -2349.15084223
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.95647216 eV
energy without entropy = -415.95777253 energy(sigma->0) = -415.95690561
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15388
total energy-change (2. order) :-0.1168649E+00 (-0.1235919E-02)
number of electron 674.0000010 magnetization 0.4485732
augmentation part 200.2015315 magnetization 0.3266739
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.376035 electrons x Angstroem
Tr[quadrupol] -14409.751087
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004137 eV
added-field ion interaction -22.233640 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12701E+00 rms(broyden)= 0.12701E+00
rms(prec ) = 0.13775E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2523
22.8548 3.0619 3.0619 1.8896 1.8896 2.0626 1.5634 1.5634 1.1741 1.1741
0.9158 0.9158 0.7582 0.7582 0.7575 0.7575 0.4119 0.4119 0.6140 0.5430
0.5430 0.5381 0.5381 0.1766 0.4305 0.4305 0.3752 0.1215 0.3433 0.3190
0.2841 0.2787 0.2787 0.2529 0.2463 0.2300 0.2189 0.2004 0.1973 0.1916
0.1706 0.1767 0.1658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.41450456
Ewald energy TEWEN = 352745.49270540
-Hartree energ DENC = -402786.35385746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.31857273
PAW double counting = 61474.06283655 -59852.46418926
entropy T*S EENTRO = 0.00011230
eigenvalues EBANDS = -2385.49465517
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.07333703 eV
energy without entropy = -416.07344933 energy(sigma->0) = -416.07337447
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14573
total energy-change (2. order) :-0.1054748E+00 (-0.9125353E-03)
number of electron 674.0000010 magnetization 0.2717474
augmentation part 200.2192269 magnetization 0.2928657
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.330746 electrons x Angstroem
Tr[quadrupol] -14408.962422
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003200 eV
added-field ion interaction -18.569042 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13921E+00 rms(broyden)= 0.13921E+00
rms(prec ) = 0.15110E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2535
22.9116 3.2495 3.2495 1.8903 1.8903 1.9181 1.5412 1.5412 1.4351 1.4351
0.8735 0.8735 0.7578 0.7578 0.8243 0.8243 0.6816 0.4118 0.4118 0.5465
0.5465 0.5432 0.5432 0.1766 0.4597 0.4329 0.4329 0.1215 0.3418 0.3418
0.3126 0.2797 0.2788 0.2788 0.2466 0.2409 0.2297 0.2205 0.2004 0.1973
0.1916 0.1706 0.1767 0.1658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.08003942
Ewald energy TEWEN = 352745.49270540
-Hartree energ DENC = -402760.81896515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.10854370
PAW double counting = 61479.13074853 -59857.64277867
entropy T*S EENTRO = -0.00025702
eigenvalues EBANDS = -2414.47948140
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.17881188 eV
energy without entropy = -416.17855486 energy(sigma->0) = -416.17872621
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14418
total energy-change (2. order) :-0.8816420E-01 (-0.1190710E-02)
number of electron 674.0000010 magnetization 0.4404428
augmentation part 200.2325934 magnetization 0.4639194
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.277716 electrons x Angstroem
Tr[quadrupol] -14407.864913
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002256 eV
added-field ion interaction -14.763196 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16221E+00 rms(broyden)= 0.16221E+00
rms(prec ) = 0.16859E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2673
22.7858 3.5262 1.7935 1.7935 2.1801 2.1801 1.5885 1.3702 1.3702 0.9758
0.9758 0.1705 0.3788 0.3788 0.7255 0.7255 0.5743 0.5743 0.5922 0.5922
0.4773 0.4773 0.3906 0.3656 0.3656 0.1317 0.3236 0.2893 0.2430 0.2430
0.2691 0.1712 0.1769 0.1913 0.1972 0.1983 0.2099 0.2478 0.2302 0.2407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.88682956
Ewald energy TEWEN = 352745.49270540
-Hartree energ DENC = -402733.00494077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.90901017
PAW double counting = 61489.79915348 -59868.40407351
entropy T*S EENTRO = -0.00025895
eigenvalues EBANDS = -2445.89603478
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.26697608 eV
energy without entropy = -416.26671713 energy(sigma->0) = -416.26688976
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14012
total energy-change (2. order) :-0.5967169E-01 (-0.1089559E-02)
number of electron 674.0000010 magnetization 0.5391883
augmentation part 200.2222903 magnetization 0.4789288
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.281322 electrons x Angstroem
Tr[quadrupol] -14407.460287
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002315 eV
added-field ion interaction -14.954897 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18900E+00 rms(broyden)= 0.18900E+00
rms(prec ) = 0.19253E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2552
22.7264 3.6758 2.4567 1.7813 1.7813 2.1027 1.6513 1.3733 1.3733 0.9780
0.9780 0.7399 0.7399 0.1664 0.3861 0.3861 0.6261 0.6261 0.5798 0.5798
0.4777 0.4777 0.3910 0.3737 0.3737 0.1293 0.3178 0.3178 0.2822 0.2773
0.2252 0.2252 0.1712 0.1769 0.1916 0.1990 0.1974 0.2488 0.2267 0.2374
0.2374
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.69506943
Ewald energy TEWEN = 352745.49270540
-Hartree energ DENC = -402728.84510551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.80083128
PAW double counting = 61483.64128252 -59862.11899043
entropy T*S EENTRO = -0.00011399
eigenvalues EBANDS = -2449.94295978
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.32664777 eV
energy without entropy = -416.32653378 energy(sigma->0) = -416.32660977
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12869
total energy-change (2. order) : 0.4628359E-02 (-0.6075452E-03)
number of electron 674.0000010 magnetization 0.5163442
augmentation part 200.2133258 magnetization 0.3985790
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.283392 electrons x Angstroem
Tr[quadrupol] -14407.234756
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002349 eV
added-field ion interaction -15.064927 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21446E+00 rms(broyden)= 0.21446E+00
rms(prec ) = 0.21685E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2389
22.6719 3.7756 2.6263 1.7695 1.7695 1.8295 1.8295 1.3791 1.3791 0.9549
0.9549 0.1631 0.7498 0.7498 0.6384 0.6384 0.5491 0.5491 0.3625 0.3625
0.5892 0.5892 0.3896 0.3896 0.3882 0.1286 0.3281 0.3281 0.2925 0.2925
0.2429 0.2429 0.1716 0.1769 0.1916 0.1975 0.1990 0.2248 0.2248 0.2516
0.2516 0.2414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.58500465
Ewald energy TEWEN = 352745.49270540
-Hartree energ DENC = -402726.55670445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.76483575
PAW double counting = 61484.79820126 -59863.25497393
entropy T*S EENTRO = 0.00006579
eigenvalues EBANDS = -2452.10178718
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.32201941 eV
energy without entropy = -416.32208520 energy(sigma->0) = -416.32204134
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12619
total energy-change (2. order) : 0.2912233E-01 (-0.5708863E-03)
number of electron 674.0000010 magnetization 0.3303402
augmentation part 200.2056052 magnetization 0.1896985
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.294465 electrons x Angstroem
Tr[quadrupol] -14407.167654
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002537 eV
added-field ion interaction -15.653550 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24078E+00 rms(broyden)= 0.24078E+00
rms(prec ) = 0.24212E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2186
22.6596 3.8279 2.6310 1.7743 1.7743 1.8227 1.8227 1.3848 1.3848 0.9114
0.9114 0.6984 0.6984 0.1842 0.7490 0.7490 0.6133 0.6133 0.5914 0.5914
0.2461 0.2461 0.3861 0.3861 0.3809 0.3749 0.3749 0.1204 0.2253 0.2253
0.3148 0.2918 0.2654 0.2654 0.1715 0.1761 0.1917 0.1971 0.1997 0.2312
0.2527 0.2424 0.2424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.99619487
Ewald energy TEWEN = 352745.49270540
-Hartree energ DENC = -402727.17631394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.76092082
PAW double counting = 61484.81121149 -59863.26111503
entropy T*S EENTRO = 0.00009261
eigenvalues EBANDS = -2450.86722661
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.29289708 eV
energy without entropy = -416.29298969 energy(sigma->0) = -416.29292795
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13083
total energy-change (2. order) : 0.5247086E-01 (-0.8159566E-03)
number of electron 674.0000010 magnetization 0.2455628
augmentation part 200.1979761 magnetization 0.1205927
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.311001 electrons x Angstroem
Tr[quadrupol] -14407.179665
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002830 eV
added-field ion interaction -16.532628 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27173E+00 rms(broyden)= 0.27173E+00
rms(prec ) = 0.27259E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2126
22.6629 3.8168 2.6895 1.7856 1.7856 1.8215 1.8215 1.3802 1.3802 0.6722
0.9452 0.9452 0.7758 0.7758 0.5066 0.5066 0.1196 0.6533 0.6533 0.5934
0.5934 0.4982 0.4982 0.3957 0.3957 0.3642 0.3642 0.3700 0.1358 0.3168
0.2927 0.1702 0.1753 0.1753 0.2595 0.2595 0.1917 0.1966 0.2019 0.2638
0.2295 0.2295 0.2425 0.2425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.11682375
Ewald energy TEWEN = 352745.49270540
-Hartree energ DENC = -402728.66310807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.76528555
PAW double counting = 61484.11962126 -59862.57775298
entropy T*S EENTRO = 0.00011603
eigenvalues EBANDS = -2448.44475048
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.24042622 eV
energy without entropy = -416.24054225 energy(sigma->0) = -416.24046490
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11368
total energy-change (2. order) : 0.3437408E-01 (-0.1888436E-03)
number of electron 674.0000010 magnetization 0.4293578
augmentation part 200.1967006 magnetization 0.3047680
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.322889 electrons x Angstroem
Tr[quadrupol] -14407.269463
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003050 eV
added-field ion interaction -17.164590 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28882E+00 rms(broyden)= 0.28882E+00
rms(prec ) = 0.28974E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9930
12.8700 3.0827 1.9143 1.6875 1.6875 1.9914 1.9914 1.2034 1.2034 0.9896
0.9896 0.2026 0.7853 0.7853 0.6761 0.6761 0.2357 0.2357 0.5143 0.5143
0.4702 0.4402 0.3972 0.3972 0.1112 0.3580 0.3128 0.3046 0.1699 0.1740
0.2818 0.1917 0.1993 0.2025 0.2692 0.2552 0.2325 0.2360 0.2377 0.2431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.48464149
Ewald energy TEWEN = 352745.49270540
-Hartree energ DENC = -402731.08157331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.77658426
PAW double counting = 61484.10705349 -59862.57277796
entropy T*S EENTRO = 0.00163281
eigenvalues EBANDS = -2445.36495163
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.20605215 eV
energy without entropy = -416.20768495 energy(sigma->0) = -416.20659642
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11470
total energy-change (2. order) :-0.4477717E-01 (-0.3410227E-03)
number of electron 674.0000010 magnetization 0.1094086
augmentation part 200.2004022 magnetization -0.0304069
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.304988 electrons x Angstroem
Tr[quadrupol] -14407.130397
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002721 eV
added-field ion interaction -16.212941 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26529E+00 rms(broyden)= 0.26529E+00
rms(prec ) = 0.26643E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0347
13.6568 2.8823 3.3767 2.1864 1.6268 1.6268 1.6134 1.1760 1.1760 1.1866
1.1866 0.1714 0.8121 0.8121 0.6860 0.6860 0.2655 0.2655 0.5257 0.5257
0.5016 0.4740 0.4740 0.1115 0.4060 0.3859 0.3447 0.3165 0.2989 0.2857
0.1713 0.1736 0.2074 0.2074 0.1918 0.1993 0.2692 0.2477 0.2420 0.2350
0.2350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.43661912
Ewald energy TEWEN = 352745.49270540
-Hartree energ DENC = -402727.83892235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.76510957
PAW double counting = 61483.75733093 -59862.20918019
entropy T*S EENTRO = 0.00024260
eigenvalues EBANDS = -2449.60536771
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.25082932 eV
energy without entropy = -416.25107192 energy(sigma->0) = -416.25091019
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13136
total energy-change (2. order) :-0.1037865E+00 (-0.5533219E-03)
number of electron 674.0000010 magnetization -0.1021726
augmentation part 200.2138022 magnetization -0.1813141
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.272397 electrons x Angstroem
Tr[quadrupol] -14406.710887
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002171 eV
added-field ion interaction -14.480445 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24122E+00 rms(broyden)= 0.24122E+00
rms(prec ) = 0.24290E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0996
14.3997 4.7403 3.6834 2.1145 1.5780 1.5780 1.6405 1.6405 1.1816 1.1816
0.9830 0.9830 0.8016 0.8016 0.1535 0.7211 0.6634 0.5260 0.5260 0.2721
0.2721 0.4547 0.4547 0.4172 0.1117 0.3751 0.3519 0.3275 0.3133 0.2824
0.2824 0.1714 0.1741 0.2034 0.2034 0.1920 0.1992 0.2691 0.2478 0.2413
0.2353 0.2334
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.16966616
Ewald energy TEWEN = 352745.49270540
-Hartree energ DENC = -402716.46024336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.67991239
PAW double counting = 61481.05919602 -59859.51393035
entropy T*S EENTRO = -0.00017784
eigenvalues EBANDS = -2462.73237750
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.35461577 eV
energy without entropy = -416.35443793 energy(sigma->0) = -416.35455649
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14862
total energy-change (2. order) :-0.1478947E+00 (-0.2136265E-02)
number of electron 674.0000010 magnetization -0.0624523
augmentation part 200.2260619 magnetization -0.0724127
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.221020 electrons x Angstroem
Tr[quadrupol] -14406.075833
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001429 eV
added-field ion interaction -11.749292 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18277E+00 rms(broyden)= 0.18276E+00
rms(prec ) = 0.18516E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1003
14.6743 5.1909 3.7793 2.0355 1.5925 1.5925 1.6614 1.6614 1.1839 1.1839
0.9814 0.8603 0.8603 0.1568 0.7225 0.7225 0.7186 0.5332 0.5332 0.2544
0.2544 0.4604 0.4604 0.3716 0.3716 0.4126 0.3744 0.1128 0.3258 0.3117
0.3082 0.1715 0.1751 0.2034 0.2034 0.1920 0.1996 0.2795 0.2688 0.2478
0.2414 0.2335 0.2335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.90156064
Ewald energy TEWEN = 352745.49270540
-Hartree energ DENC = -402700.20475697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.59382188
PAW double counting = 61483.69216284 -59862.17119020
entropy T*S EENTRO = -0.00031154
eigenvalues EBANDS = -2481.75713585
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.50251048 eV
energy without entropy = -416.50219895 energy(sigma->0) = -416.50240664
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11826
total energy-change (2. order) :-0.3329052E-01 (-0.2565094E-03)
number of electron 674.0000010 magnetization -0.0236465
augmentation part 200.2282332 magnetization -0.0287003
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.204989 electrons x Angstroem
Tr[quadrupol] -14405.899823
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001229 eV
added-field ion interaction -10.897079 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16210E+00 rms(broyden)= 0.16210E+00
rms(prec ) = 0.16506E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1106
14.7212 5.7196 4.0655 2.0391 1.5718 1.5718 1.7065 1.7065 1.2038 1.2038
0.9985 0.8347 0.8347 0.1602 0.7410 0.7410 0.5818 0.5818 0.6315 0.2598
0.2598 0.4965 0.4965 0.4608 0.4608 0.4194 0.1108 0.3780 0.3495 0.3140
0.3140 0.2892 0.1718 0.1726 0.2023 0.2023 0.1920 0.1992 0.2754 0.2689
0.2496 0.2413 0.2343 0.2343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.75397330
Ewald energy TEWEN = 352745.49270540
-Hartree energ DENC = -402695.78843226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57966295
PAW double counting = 61485.29354606 -59863.77786405
entropy T*S EENTRO = -0.00029000
eigenvalues EBANDS = -2487.03973572
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.53580100 eV
energy without entropy = -416.53551100 energy(sigma->0) = -416.53570433
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12104
total energy-change (2. order) :-0.3549248E-01 (-0.2736886E-03)
number of electron 674.0000010 magnetization -0.0972966
augmentation part 200.2308296 magnetization -0.1004054
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.186364 electrons x Angstroem
Tr[quadrupol] -14405.663044
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001016 eV
added-field ion interaction -9.907009 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13971E+00 rms(broyden)= 0.13971E+00
rms(prec ) = 0.14339E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0754
11.8111 5.6889 3.6298 2.4650 1.6481 1.6481 1.4602 1.0674 1.0674 0.9649
0.9649 1.0348 0.1662 0.6765 0.6765 0.6598 0.5906 0.5906 0.2652 0.2652
0.5041 0.5041 0.4436 0.1102 0.3802 0.3605 0.3172 0.3172 0.3047 0.1690
0.1720 0.1955 0.1908 0.2185 0.2240 0.2299 0.2384 0.2749 0.2669 0.2548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.74425643
Ewald energy TEWEN = 352745.49270540
-Hartree energ DENC = -402690.22883924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.55975834
PAW double counting = 61486.37656813 -59864.86124023
entropy T*S EENTRO = -0.00032981
eigenvalues EBANDS = -2493.60480580
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.57129348 eV
energy without entropy = -416.57096367 energy(sigma->0) = -416.57118354
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13964
total energy-change (2. order) :-0.6246974E-01 (-0.7577198E-03)
number of electron 674.0000010 magnetization -0.0635429
augmentation part 200.2359341 magnetization -0.0404855
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.163891 electrons x Angstroem
Tr[quadrupol] -14405.294513
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000786 eV
added-field ion interaction -8.712361 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10246E+00 rms(broyden)= 0.10245E+00
rms(prec ) = 0.10777E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0895
11.9601 5.7437 3.8684 2.4528 1.7007 1.7007 1.8469 1.1350 1.1350 1.0581
1.0581 1.0194 0.1671 0.7044 0.7044 0.6634 0.5638 0.5638 0.2594 0.2594
0.5109 0.5109 0.4422 0.4182 0.4182 0.1115 0.3620 0.3123 0.2967 0.2967
0.1693 0.1723 0.1947 0.1916 0.2741 0.2174 0.2234 0.2319 0.2381 0.2601
0.2534
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.93913439
Ewald energy TEWEN = 352745.49270540
-Hartree energ DENC = -402682.07090305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.51552080
PAW double counting = 61486.92834289 -59865.42500536
entropy T*S EENTRO = -0.00036679
eigenvalues EBANDS = -2502.96382480
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.63376322 eV
energy without entropy = -416.63339643 energy(sigma->0) = -416.63364095
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14367
total energy-change (2. order) :-0.6205009E-01 (-0.8046633E-03)
number of electron 674.0000010 magnetization 0.1078669
augmentation part 200.2366762 magnetization 0.1378779
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.144866 electrons x Angstroem
Tr[quadrupol] -14404.884800
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000614 eV
added-field ion interaction -7.700978 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69652E-01 rms(broyden)= 0.69651E-01
rms(prec ) = 0.77766E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1088
11.7735 5.7572 4.8846 2.4387 2.2053 1.6916 1.6916 1.1762 1.1762 1.1256
1.0379 1.0379 0.8109 0.1669 0.6736 0.6736 0.5674 0.5674 0.2681 0.2681
0.5880 0.5119 0.5119 0.4423 0.1096 0.3805 0.3805 0.3462 0.3131 0.1695
0.1723 0.1940 0.1916 0.2949 0.2863 0.2714 0.2175 0.2205 0.2518 0.2500
0.2339 0.2378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.95068964
Ewald energy TEWEN = 352745.49270540
-Hartree energ DENC = -402674.42542362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.47560919
PAW double counting = 61490.38836022 -59868.90797776
entropy T*S EENTRO = -0.00032637
eigenvalues EBANDS = -2511.62008330
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.69581330 eV
energy without entropy = -416.69548694 energy(sigma->0) = -416.69570451
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13908
total energy-change (2. order) :-0.4755045E-01 (-0.3853905E-03)
number of electron 674.0000010 magnetization -0.0903098
augmentation part 200.2347089 magnetization -0.0891581
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.135317 electrons x Angstroem
Tr[quadrupol] -14404.561123
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000536 eV
added-field ion interaction -7.597095 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56584E-01 rms(broyden)= 0.56583E-01
rms(prec ) = 0.66522E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1192
12.0764 5.5745 5.2764 2.4677 2.4677 1.7353 1.7353 1.1803 1.1803 1.2680
1.0430 1.0430 0.9112 0.1671 0.6618 0.6618 0.6745 0.5698 0.5698 0.2688
0.2688 0.5117 0.5117 0.4408 0.4408 0.4132 0.1094 0.3535 0.3130 0.1691
0.1725 0.1916 0.1916 0.2936 0.2068 0.2837 0.2172 0.2710 0.2614 0.2549
0.2375 0.2375 0.2422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.05465033
Ewald energy TEWEN = 352745.49270540
-Hartree energ DENC = -402669.66412821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.43742807
PAW double counting = 61492.46346655 -59870.98691606
entropy T*S EENTRO = -0.00033283
eigenvalues EBANDS = -2516.49087032
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.74336375 eV
energy without entropy = -416.74303092 energy(sigma->0) = -416.74325281
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12981
total energy-change (2. order) :-0.3919696E-01 (-0.1713732E-03)
number of electron 674.0000010 magnetization -0.0661462
augmentation part 200.2322710 magnetization -0.0335569
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.156612 electrons x Angstroem
Tr[quadrupol] -14404.624383
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000718 eV
added-field ion interaction -9.727219 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55404E-01 rms(broyden)= 0.55403E-01
rms(prec ) = 0.64582E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1294
12.0150 6.1805 5.6582 2.5477 2.5477 1.7037 1.7037 1.1735 1.1735 1.1248
1.1248 1.0011 1.0011 0.1653 0.7490 0.7042 0.7042 0.5553 0.5553 0.2717
0.2717 0.5533 0.5163 0.5163 0.4489 0.1039 0.4017 0.3557 0.3557 0.3147
0.1702 0.1702 0.1882 0.1882 0.1910 0.2929 0.2872 0.2178 0.2718 0.2367
0.2367 0.2548 0.2471 0.2409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.92434494
Ewald energy TEWEN = 352745.49270540
-Hartree energ DENC = -402673.24814170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.38555804
PAW double counting = 61489.45876192 -59867.98206984
entropy T*S EENTRO = -0.00027580
eigenvalues EBANDS = -2510.76407699
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.78256071 eV
energy without entropy = -416.78228491 energy(sigma->0) = -416.78246877
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11675
total energy-change (2. order) :-0.3186870E-01 (-0.6132396E-04)
number of electron 674.0000010 magnetization -0.0270993
augmentation part 200.2312281 magnetization 0.0024892
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.166537 electrons x Angstroem
Tr[quadrupol] -14404.449187
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000811 eV
added-field ion interaction -13.821829 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51160E-01 rms(broyden)= 0.51160E-01
rms(prec ) = 0.60322E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9967
5.6184 5.9985 5.9985 2.3065 2.0477 1.4888 1.2584 1.2584 1.1649 1.1649
0.8582 0.8582 0.1727 0.8129 0.5619 0.5619 0.6331 0.6331 0.6212 0.6212
0.5096 0.2220 0.2220 0.1068 0.3805 0.3805 0.1639 0.3297 0.1792 0.1863
0.1907 0.3064 0.2937 0.2937 0.2692 0.2180 0.2578 0.2326 0.2406 0.2471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.82964127
Ewald energy TEWEN = 352745.49270540
-Hartree energ DENC = -402674.40219371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.35488813
PAW double counting = 61488.19145163 -59866.70610264
entropy T*S EENTRO = -0.00029433
eigenvalues EBANDS = -2505.52515846
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.81442941 eV
energy without entropy = -416.81413507 energy(sigma->0) = -416.81433129
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11963
total energy-change (2. order) :-0.2669943E-01 (-0.6229762E-04)
number of electron 674.0000010 magnetization -0.0464766
augmentation part 200.2275919 magnetization -0.0234255
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.185034 electrons x Angstroem
Tr[quadrupol] -14404.420335
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001002 eV
added-field ion interaction -18.117319 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47591E-01 rms(broyden)= 0.47591E-01
rms(prec ) = 0.56400E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0148
6.5206 6.5206 5.5621 2.3010 2.0550 1.6562 1.2549 1.2549 1.1599 1.1599
0.8688 0.8688 0.1746 0.8540 0.5728 0.5728 0.6521 0.6521 0.7006 0.6084
0.5395 0.2292 0.2292 0.1040 0.4031 0.3801 0.3801 0.1653 0.1781 0.1850
0.1915 0.3099 0.3012 0.3012 0.2113 0.2829 0.2695 0.2551 0.2333 0.2456
0.2405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.53396103
Ewald energy TEWEN = 352745.49270540
-Hartree energ DENC = -402678.73855817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.32913085
PAW double counting = 61487.17464919 -59865.68138143
entropy T*S EENTRO = -0.00029828
eigenvalues EBANDS = -2496.90197075
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.84112884 eV
energy without entropy = -416.84083056 energy(sigma->0) = -416.84102941
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11332
total energy-change (2. order) :-0.2212130E-01 (-0.4693894E-04)
number of electron 674.0000010 magnetization -0.0533393
augmentation part 200.2271935 magnetization -0.0249376
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 -0.198350 electrons x Angstroem
Tr[quadrupol] -14404.431874
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001151 eV
added-field ion interaction -20.604721 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45557E-01 rms(broyden)= 0.45557E-01
rms(prec ) = 0.54374E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0206
6.8700 6.8700 5.5128 2.3124 1.9879 1.8896 1.2565 1.2565 1.1489 1.1489
0.9132 0.8507 0.8507 0.1754 0.7385 0.6797 0.6797 0.5621 0.5621 0.5989
0.5288 0.2409 0.2409 0.4676 0.1025 0.3813 0.3813 0.1644 0.1784 0.1843
0.1915 0.2144 0.3057 0.3057 0.3064 0.2912 0.2282 0.2398 0.2432 0.2556
0.2761 0.2722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.04640943
Ewald energy TEWEN = 352745.49270540
-Hartree energ DENC = -402681.57829085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.30588759
PAW double counting = 61485.91235707 -59864.41533814
entropy T*S EENTRO = -0.00025209
eigenvalues EBANDS = -2491.57736186
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.86325014 eV
energy without entropy = -416.86299805 energy(sigma->0) = -416.86316611
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10958
total energy-change (2. order) :-0.9239301E-02 (-0.2667437E-04)
number of electron 674.0000010 magnetization -0.0046961
augmentation part 200.2252542 magnetization 0.0227470
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.211330 electrons x Angstroem
Tr[quadrupol] -14404.769848
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001307 eV
added-field ion interaction -16.908881 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43485E-01 rms(broyden)= 0.43485E-01
rms(prec ) = 0.52089E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0319
7.0782 7.0782 5.4555 2.3183 2.3183 1.7121 1.2881 1.2881 1.3620 1.1498
1.1498 0.8866 0.8866 0.1754 0.7679 0.5481 0.5481 0.6842 0.6364 0.6109
0.6109 0.5306 0.2306 0.2306 0.1001 0.3855 0.3855 0.3915 0.1680 0.1711
0.1772 0.1863 0.1921 0.3089 0.3035 0.3035 0.2884 0.2128 0.2698 0.2565
0.2464 0.2422 0.2354
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.74209384
Ewald energy TEWEN = 352745.49270540
-Hartree energ DENC = -402685.07857613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.29291780
PAW double counting = 61484.66788237 -59863.16437684
entropy T*S EENTRO = -0.00028328
eigenvalues EBANDS = -2491.77548591
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.87248944 eV
energy without entropy = -416.87220616 energy(sigma->0) = -416.87239501
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11934
total energy-change (2. order) :-0.3036914E-02 (-0.6105039E-04)
number of electron 674.0000010 magnetization 0.0026073
augmentation part 200.2224104 magnetization 0.0184541
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.228165 electrons x Angstroem
Tr[quadrupol] -14405.055343
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001523 eV
added-field ion interaction -15.532888 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42192E-01 rms(broyden)= 0.42192E-01
rms(prec ) = 0.50157E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0488
7.2497 7.2497 5.4563 2.9055 2.3245 1.6832 1.6832 1.3332 1.3332 1.1389
1.1389 0.8604 0.8604 0.1757 0.7573 0.7573 0.5495 0.5495 0.6208 0.6208
0.6172 0.5392 0.4792 0.4465 0.1968 0.1968 0.3741 0.3741 0.1169 0.3118
0.3064 0.3064 0.1623 0.1662 0.1781 0.1879 0.1925 0.2160 0.2815 0.2697
0.2550 0.2357 0.2464 0.2421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.11787007
Ewald energy TEWEN = 352745.49270540
-Hartree energ DENC = -402690.13628614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.28761645
PAW double counting = 61483.44645398 -59861.93305345
entropy T*S EENTRO = -0.00032133
eigenvalues EBANDS = -2488.10114466
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.87552635 eV
energy without entropy = -416.87520503 energy(sigma->0) = -416.87541925
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10791
total energy-change (2. order) : 0.1760845E-02 (-0.2639170E-04)
number of electron 674.0000010 magnetization -0.0358083
augmentation part 200.2197404 magnetization -0.0224339
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.245551 electrons x Angstroem
Tr[quadrupol] -14405.263450
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001764 eV
added-field ion interaction -15.983834 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41021E-01 rms(broyden)= 0.41021E-01
rms(prec ) = 0.48312E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0414
8.7021 6.2951 4.2224 2.5842 2.0719 1.7017 1.4301 1.0471 1.0471 1.0996
1.0996 0.1859 0.8147 0.6848 0.6848 0.6573 0.6229 0.6229 0.5244 0.5244
0.1686 0.1686 0.3971 0.1320 0.3720 0.3434 0.3434 0.1576 0.1663 0.1884
0.1980 0.2815 0.2815 0.3110 0.2798 0.2686 0.2378 0.2378 0.2478 0.2512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.66668315
Ewald energy TEWEN = 352745.49270540
-Hartree energ DENC = -402695.14979888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.28720487
PAW double counting = 61482.48335480 -59860.96529410
entropy T*S EENTRO = -0.00032193
eigenvalues EBANDS = -2482.63893212
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.87376551 eV
energy without entropy = -416.87344358 energy(sigma->0) = -416.87365820
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10843
total energy-change (2. order) : 0.1467106E-02 (-0.3253481E-04)
number of electron 674.0000010 magnetization -0.0241956
augmentation part 200.2172611 magnetization -0.0061351
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.259664 electrons x Angstroem
Tr[quadrupol] -14405.430162
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001973 eV
added-field ion interaction -16.127768 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37550E-01 rms(broyden)= 0.37550E-01
rms(prec ) = 0.44669E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0647
9.4486 6.4036 4.4591 2.7312 2.0598 1.6771 1.6771 1.0772 1.0772 1.1020
1.1020 0.1843 0.8212 0.6912 0.6912 0.6534 0.6216 0.6216 0.5356 0.5356
0.0706 0.3979 0.3979 0.3317 0.3317 0.2665 0.2665 0.1569 0.3510 0.3185
0.3185 0.1662 0.1818 0.1904 0.2043 0.2810 0.2731 0.2337 0.2533 0.2473
0.2429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.52254099
Ewald energy TEWEN = 352745.49270540
-Hartree energ DENC = -402698.74806654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.28202187
PAW double counting = 61482.03503527 -59860.51758741
entropy T*S EENTRO = -0.00030668
eigenvalues EBANDS = -2478.88927461
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.87229840 eV
energy without entropy = -416.87199172 energy(sigma->0) = -416.87219618
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10944
total energy-change (2. order) : 0.2592859E-02 (-0.3065316E-04)
number of electron 674.0000010 magnetization -0.0217783
augmentation part 200.2142960 magnetization -0.0101266
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.275295 electrons x Angstroem
Tr[quadrupol] -14405.580950
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002217 eV
added-field ion interaction -17.098599 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34461E-01 rms(broyden)= 0.34460E-01
rms(prec ) = 0.41096E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0648
9.6400 6.5682 4.4440 2.7660 2.0275 1.7885 1.7885 1.0907 1.0907 1.1030
1.1030 0.1873 0.8211 0.6523 0.6523 0.6701 0.6701 0.6481 0.5375 0.5375
0.4592 0.4592 0.0765 0.3817 0.3817 0.3640 0.1599 0.1656 0.2016 0.2016
0.1943 0.1943 0.3221 0.3148 0.2839 0.2839 0.2699 0.2368 0.2368 0.2562
0.2454 0.2454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.55146535
Ewald energy TEWEN = 352745.49270540
-Hartree energ DENC = -402703.02955151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.27934096
PAW double counting = 61481.39527974 -59859.87492187
entropy T*S EENTRO = -0.00033597
eigenvalues EBANDS = -2473.63432094
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.86970554 eV
energy without entropy = -416.86936957 energy(sigma->0) = -416.86959355
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9304
total energy-change (2. order) : 0.1740585E-02 (-0.9224543E-05)
number of electron 674.0000010 magnetization -0.0293624
augmentation part 200.2126905 magnetization -0.0184514
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.284892 electrons x Angstroem
Tr[quadrupol] -14405.629411
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002374 eV
added-field ion interaction -18.544668 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33142E-01 rms(broyden)= 0.33142E-01
rms(prec ) = 0.39465E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0831
9.7806 6.8046 4.4868 3.0491 1.9079 1.9079 1.9479 1.1102 1.1102 1.1208
1.1208 0.7780 0.7780 0.1844 0.8021 0.8021 0.7320 0.6481 0.5626 0.5626
0.5327 0.5327 0.0998 0.1901 0.1901 0.3923 0.3923 0.3620 0.1645 0.1655
0.1851 0.1973 0.3189 0.3154 0.2891 0.2891 0.2596 0.2596 0.2684 0.2409
0.2409 0.2461 0.2461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.10523870
Ewald energy TEWEN = 352745.49270540
-Hartree energ DENC = -402705.53959891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.27822557
PAW double counting = 61481.23738298 -59859.71782740
entropy T*S EENTRO = -0.00033696
eigenvalues EBANDS = -2469.67438764
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.86796496 eV
energy without entropy = -416.86762800 energy(sigma->0) = -416.86785264
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11424
total energy-change (2. order) : 0.4159978E-02 (-0.3746745E-04)
number of electron 674.0000010 magnetization -0.0248426
augmentation part 200.2091726 magnetization -0.0130835
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.304695 electrons x Angstroem
Tr[quadrupol] -14405.780489
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002716 eV
added-field ion interaction -20.742812 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30050E-01 rms(broyden)= 0.30049E-01
rms(prec ) = 0.35855E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0993
10.1089 6.7453 4.4796 3.6693 2.0702 2.0702 1.9105 1.0873 1.0873 1.1524
1.1524 0.8737 0.8737 0.1904 0.7060 0.7060 0.7507 0.6690 0.6491 0.6491
0.5341 0.5341 0.0555 0.2937 0.2937 0.3863 0.3863 0.3562 0.1654 0.1654
0.1796 0.1843 0.2020 0.3198 0.3198 0.2884 0.2884 0.2865 0.2865 0.2685
0.2311 0.2545 0.2455 0.2414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.90675395
Ewald energy TEWEN = 352745.49270540
-Hartree energ DENC = -402710.98418063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.27594180
PAW double counting = 61480.74482526 -59859.22627180
entropy T*S EENTRO = -0.00034934
eigenvalues EBANDS = -2462.02386294
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.86380498 eV
energy without entropy = -416.86345564 energy(sigma->0) = -416.86368854
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 75) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11614
total energy-change (2. order) : 0.4431569E-02 (-0.4603963E-04)
number of electron 674.0000010 magnetization -0.0326780
augmentation part 200.2049859 magnetization -0.0228559
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.328350 electrons x Angstroem
Tr[quadrupol] -14405.852201
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003154 eV
added-field ion interaction -25.292234 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26444E-01 rms(broyden)= 0.26444E-01
rms(prec ) = 0.31405E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9562
10.4899 3.1749 1.3517 2.0480 2.0480 1.6292 1.3601 1.3601 0.5442 1.1367
1.1367 1.0045 1.0045 0.8876 0.7520 0.6523 0.6368 0.6368 0.5617 0.5617
0.0979 0.1552 0.1552 0.4478 0.4478 0.1633 0.1685 0.1889 0.3460 0.3338
0.3338 0.3124 0.3124 0.2311 0.2691 0.2691 0.2751 0.2724 0.2453 0.2453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.35689348
Ewald energy TEWEN = 352745.49270540
-Hartree energ DENC = -402717.24288501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.27367136
PAW double counting = 61480.14453824 -59858.62625571
entropy T*S EENTRO = -0.00036959
eigenvalues EBANDS = -2451.20830490
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.85937341 eV
energy without entropy = -416.85900382 energy(sigma->0) = -416.85925021
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 76) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12033
total energy-change (2. order) : 0.4019734E-02 (-0.5800879E-04)
number of electron 674.0000010 magnetization -0.0269048
augmentation part 200.2003399 magnetization -0.0181000
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.352664 electrons x Angstroem
Tr[quadrupol] -14405.919293
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003638 eV
added-field ion interaction -30.321684 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21945E-01 rms(broyden)= 0.21944E-01
rms(prec ) = 0.26260E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9670
10.7715 3.3466 2.0388 2.0008 0.8994 0.8994 1.6640 1.5016 1.5016 1.2019
1.2019 1.0592 1.0592 0.9502 0.7387 0.6552 0.6552 0.6693 0.5697 0.5697
0.0782 0.4755 0.4755 0.1123 0.3909 0.3909 0.1689 0.1689 0.1674 0.1889
0.3453 0.3360 0.2259 0.3070 0.2884 0.2884 0.2744 0.2687 0.2526 0.2453
0.2453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.32695934
Ewald energy TEWEN = 352745.49270540
-Hartree energ DENC = -402723.85338434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.27030044
PAW double counting = 61479.28612848 -59857.76753791
entropy T*S EENTRO = -0.00039212
eigenvalues EBANDS = -2439.56076629
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.85535368 eV
energy without entropy = -416.85496156 energy(sigma->0) = -416.85522297
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 77) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10636
total energy-change (2. order) : 0.1842884E-02 (-0.2625417E-04)
number of electron 674.0000010 magnetization -0.0173351
augmentation part 200.1971901 magnetization -0.0092633
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.368429 electrons x Angstroem
Tr[quadrupol] -14405.948143
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003971 eV
added-field ion interaction -33.875637 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19292E-01 rms(broyden)= 0.19291E-01
rms(prec ) = 0.23061E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0290
12.0429 3.3816 2.5700 2.5700 1.1921 2.0452 0.6003 1.4785 1.4785 1.4507
1.0353 1.0353 1.1289 1.1289 0.7529 0.7388 0.7388 0.6689 0.5616 0.5616
0.5460 0.0805 0.0910 0.4551 0.4306 0.3939 0.1739 0.1739 0.1675 0.3553
0.1883 0.3358 0.3106 0.2276 0.2872 0.2872 0.2440 0.2440 0.2483 0.2726
0.2726 0.2695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.77267340
Ewald energy TEWEN = 352745.49270540
-Hartree energ DENC = -402728.20293704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.26732599
PAW double counting = 61478.68840201 -59857.16894808
entropy T*S EENTRO = -0.00041164
eigenvalues EBANDS = -2431.65295416
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.85351079 eV
energy without entropy = -416.85309915 energy(sigma->0) = -416.85337358
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 78) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11882
total energy-change (2. order) : 0.2450877E-02 (-0.5557880E-04)
number of electron 674.0000010 magnetization -0.0100833
augmentation part 200.1919592 magnetization -0.0046446
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.391409 electrons x Angstroem
Tr[quadrupol] -14406.082836
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004482 eV
added-field ion interaction -37.156397 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14783E-01 rms(broyden)= 0.14782E-01
rms(prec ) = 0.17812E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0800
13.0346 4.5702 3.1588 1.6849 2.3534 2.0658 1.4959 1.4498 1.4498 1.1341
1.1341 1.0350 1.0350 0.4106 0.7524 0.7524 0.7518 0.6694 0.5971 0.5575
0.5575 0.0639 0.1032 0.4572 0.4388 0.4116 0.1671 0.1783 0.1783 0.1888
0.1888 0.3551 0.3378 0.3204 0.3044 0.2339 0.2448 0.2452 0.2741 0.2741
0.2684 0.2792 0.2763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1316.49140242
Ewald energy TEWEN = 352745.49270540
-Hartree energ DENC = -402734.59270746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.26250621
PAW double counting = 61477.81102575 -59856.28899322
entropy T*S EENTRO = -0.00044653
eigenvalues EBANDS = -2421.97718580
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.85105992 eV
energy without entropy = -416.85061339 energy(sigma->0) = -416.85091107
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 79) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11048
total energy-change (2. order) : 0.1234898E-02 (-0.3385948E-04)
number of electron 674.0000010 magnetization -0.0064202
augmentation part 200.1878134 magnetization -0.0038493
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.408442 electrons x Angstroem
Tr[quadrupol] -14406.224073
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004880 eV
added-field ion interaction -38.773356 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10841E-01 rms(broyden)= 0.10839E-01
rms(prec ) = 0.13297E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1100
13.9977 5.4720 3.2627 1.5692 2.3668 2.0665 1.4903 1.4319 1.4319 0.4315
1.1471 1.1471 1.0497 1.0497 0.7868 0.7868 0.7370 0.6679 0.6679 0.5621
0.5621 0.0693 0.0894 0.4620 0.4611 0.4611 0.1647 0.1671 0.1753 0.1753
0.1874 0.3607 0.3519 0.3398 0.2265 0.3128 0.2982 0.2446 0.2463 0.2585
0.2785 0.2785 0.2689 0.2763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1314.87404491
Ewald energy TEWEN = 352745.49270540
-Hartree energ DENC = -402739.32388071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.25848405
PAW double counting = 61477.21406620 -59855.68997152
entropy T*S EENTRO = -0.00047107
eigenvalues EBANDS = -2415.62543559
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.84982502 eV
energy without entropy = -416.84935395 energy(sigma->0) = -416.84966800
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 80) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9005
total energy-change (2. order) : 0.4113217E-03 (-0.1036146E-04)
number of electron 674.0000010 magnetization -0.0047817
augmentation part 200.1855357 magnetization -0.0035496
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.417434 electrons x Angstroem
Tr[quadrupol] -14406.293835
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005098 eV
added-field ion interaction -39.626955 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86387E-02 rms(broyden)= 0.86379E-02
rms(prec ) = 0.10595E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9233
8.3409 2.8123 2.8123 2.3556 2.0766 1.4880 1.4880 1.1012 1.0428 1.0428
0.9489 0.9489 0.8855 0.7762 0.6537 0.6537 0.6563 0.5548 0.5548 0.5460
0.0876 0.3735 0.3735 0.3855 0.2501 0.2501 0.1639 0.1669 0.1746 0.1892
0.3383 0.3119 0.3119 0.2307 0.2388 0.2467 0.2875 0.2682 0.2716 0.2716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1314.02022892
Ewald energy TEWEN = 352745.49270540
-Hartree energ DENC = -402741.71519775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.25593973
PAW double counting = 61476.93374735 -59855.40825742
entropy T*S EENTRO = -0.00048577
eigenvalues EBANDS = -2412.37872747
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.84941370 eV
energy without entropy = -416.84892793 energy(sigma->0) = -416.84925177
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 81) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12974
total energy-change (2. order) : 0.9288538E-03 (-0.8660802E-04)
number of electron 674.0000010 magnetization -0.0026129
augmentation part 200.1776411 magnetization -0.0020556
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.446375 electrons x Angstroem
Tr[quadrupol] -14406.513060
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005829 eV
added-field ion interaction -42.374350 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22865E-02 rms(broyden)= 0.22615E-02
rms(prec ) = 0.25989E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9169
8.3894 2.8570 2.8570 2.3392 2.0733 1.5634 1.5634 1.0678 1.0678 1.1193
0.9166 0.9166 0.9072 0.7857 0.6471 0.6471 0.6600 0.5815 0.5815 0.0828
0.5328 0.4776 0.3799 0.3679 0.1646 0.1665 0.1742 0.1909 0.2262 0.2262
0.2145 0.3273 0.3273 0.3120 0.3120 0.2384 0.2470 0.2536 0.2655 0.2773
0.2886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1311.27210221
Ewald energy TEWEN = 352745.49270540
-Hartree energ DENC = -402749.29699655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.24794098
PAW double counting = 61476.32578857 -59854.79785747
entropy T*S EENTRO = -0.00055728
eigenvalues EBANDS = -2402.04224401
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.84848484 eV
energy without entropy = -416.84792756 energy(sigma->0) = -416.84829908
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 82) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7796
total energy-change (2. order) :-0.9259780E-04 (-0.3907552E-05)
number of electron 674.0000010 magnetization -0.0013590
augmentation part 200.1762835 magnetization -0.0013369
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.450951 electrons x Angstroem
Tr[quadrupol] -14406.555647
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005949 eV
added-field ion interaction -42.808778 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12850E-02 rms(broyden)= 0.12789E-02
rms(prec ) = 0.13621E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9182
8.3862 2.7709 2.7709 2.4005 2.2144 1.9737 1.4232 1.1939 0.9385 0.9385
0.9973 0.9973 0.9817 0.8060 0.8060 0.6540 0.6540 0.6371 0.6371 0.0777
0.5479 0.5043 0.1646 0.1658 0.1692 0.1908 0.1908 0.3777 0.3670 0.2599
0.2599 0.3240 0.3240 0.3277 0.3017 0.2884 0.2786 0.2672 0.2672 0.2387
0.2461 0.2422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1310.83755452
Ewald energy TEWEN = 352745.49270540
-Hartree energ DENC = -402750.67501835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.24760774
PAW double counting = 61476.17903648 -59854.65049951
entropy T*S EENTRO = -0.00056015
eigenvalues EBANDS = -2400.23003688
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.84857744 eV
energy without entropy = -416.84801729 energy(sigma->0) = -416.84839073
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 83) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6486
total energy-change (2. order) :-0.2335775E-03 (-0.8220923E-06)
number of electron 674.0000010 magnetization -0.0024084
augmentation part 200.1767977 magnetization -0.0023988
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.448918 electrons x Angstroem
Tr[quadrupol] -14406.540109
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005896 eV
added-field ion interaction -42.615781 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96047E-03 rms(broyden)= 0.95968E-03
rms(prec ) = 0.11613E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9513
8.5414 3.0368 3.0368 2.4655 2.1983 2.1983 1.4983 1.4983 1.1718 1.1718
1.2433 0.9620 0.8844 0.8844 0.7696 0.6499 0.6499 0.6580 0.5857 0.0675
0.5221 0.4806 0.4528 0.3723 0.3588 0.3588 0.1660 0.1679 0.1687 0.2650
0.2650 0.1911 0.1954 0.3247 0.3097 0.3097 0.2376 0.2467 0.2428 0.2665
0.2665 0.2775 0.2885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1311.03060517
Ewald energy TEWEN = 352745.49270540
-Hartree energ DENC = -402750.12298728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.24798520
PAW double counting = 61476.38914132 -59854.85929905
entropy T*S EENTRO = -0.00055890
eigenvalues EBANDS = -2400.97703620
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.84881102 eV
energy without entropy = -416.84825212 energy(sigma->0) = -416.84862472
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 84) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6544
total energy-change (2. order) :-0.2353906E-03 (-0.9954416E-06)
number of electron 674.0000010 magnetization -0.0024758
augmentation part 200.1772848 magnetization -0.0021507
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.446499 electrons x Angstroem
Tr[quadrupol] -14407.190885
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005832 eV
added-field ion interaction -29.064296 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11298E-02 rms(broyden)= 0.11288E-02
rms(prec ) = 0.12809E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9419
8.5870 2.9191 2.9191 2.4011 2.4011 2.2193 1.5193 1.5193 1.1470 1.1470
1.2385 0.9912 0.7777 0.7777 0.8108 0.8108 0.6723 0.6514 0.6514 0.5847
0.0654 0.5019 0.5019 0.3933 0.3691 0.3525 0.3525 0.1661 0.1679 0.1687
0.2566 0.2566 0.1914 0.1964 0.3246 0.3089 0.2993 0.2402 0.2402 0.2468
0.2775 0.2621 0.2666 0.2902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.58215355
Ewald energy TEWEN = 352745.49270540
-Hartree energ DENC = -402749.32738053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.24677152
PAW double counting = 61476.75129260 -59855.21975303
entropy T*S EENTRO = -0.00055501
eigenvalues EBANDS = -2415.32491422
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.84904641 eV
energy without entropy = -416.84849140 energy(sigma->0) = -416.84886141
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 85) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4330
total energy-change (2. order) :-0.3334302E-05 (-0.1822708E-06)
number of electron 674.0000010 magnetization -0.0024758
augmentation part 200.1772848 magnetization -0.0021507
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.447503 electrons x Angstroem
Tr[quadrupol] -14407.538429
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005859 eV
added-field ion interaction -22.453777 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.19264559
Ewald energy TEWEN = 352745.49270540
-Hartree energ DENC = -402749.56674907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.24645502
PAW double counting = 61476.70656183 -59855.17490808
entropy T*S EENTRO = -0.00055637
eigenvalues EBANDS = -2421.69583737
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.84904974 eV
energy without entropy = -416.84849338 energy(sigma->0) = -416.84886429
--------------------------------------------------------------------------------------------------------
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 -73.6745 2 -73.6646 3 -73.6686 4 -73.6694 5 -73.6783
6 -73.6745 7 -73.6745 8 -73.6787 9 -73.6756 10 -73.6639
11 -73.6723 12 -73.6590 13 -73.6723 14 -73.6602 15 -73.6812
16 -73.6724 17 -74.1847 18 -74.1993 19 -74.1891 20 -74.1865
21 -74.1793 22 -74.1961 23 -74.1892 24 -74.2082 25 -74.1936
26 -74.1846 27 -74.1859 28 -74.1831 29 -74.1918 30 -74.1888
31 -74.1869 32 -74.2026 33 -74.2328 34 -74.1843 35 -74.2146
36 -74.1945 37 -74.1752 38 -74.1777 39 -74.1841 40 -74.1811
41 -74.1979 42 -74.1870 43 -74.1912 44 -74.1925 45 -74.1778
46 -74.1904 47 -74.2027 48 -74.1766 49 -73.7857 50 -73.6343
51 -73.6961 52 -73.6581 53 -73.7042 54 -73.6606 55 -73.6893
56 -73.6771 57 -73.6629 58 -73.6782 59 -73.6692 60 -73.6831
61 -73.6952 62 -73.7029 63 -73.6731 64 -73.6783 65 -40.3014
66 -39.8579 67 -39.4497 68 -39.7469 69 -76.5780 70 -76.0140
71 -77.1927 72 -77.1699 73 -95.2801
E-fermi : -0.0218 XC(G=0): -5.1206 alpha+bet : -5.4171
Fermi energy: -0.0218325565
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.5515 1.00000
2 -21.4346 1.00000
3 -21.0823 1.00000
4 -20.4972 1.00000
5 -11.1850 1.00000
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315 -0.3083 1.00000
316 -0.2411 1.00000
317 -0.2207 1.00000
318 -0.2039 1.00000
319 -0.1541 1.00059
320 -0.1528 1.00067
321 -0.1514 1.00077
322 -0.0439 0.83619
323 -0.0403 0.79035
324 0.0068 0.09238
325 0.0078 0.08323
326 0.0112 0.05424
327 0.0145 0.03085
328 0.0167 0.01800
329 0.0203 -0.00010
330 0.0239 -0.01394
331 0.0250 -0.01730
332 0.0276 -0.02392
333 0.0342 -0.03355
334 0.0369 -0.03503
335 0.0455 -0.03353
336 0.0788 -0.00768
337 0.0797 -0.00722
338 0.0804 -0.00689
339 0.1921 -0.00000
340 0.2181 -0.00000
341 0.2368 -0.00000
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344 0.2548 -0.00000
345 0.2584 -0.00000
346 0.2604 -0.00000
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350 0.2832 -0.00000
351 0.2853 -0.00000
352 0.2872 -0.00000
353 0.3247 -0.00000
354 0.3790 -0.00000
355 0.5619 -0.00000
356 0.5629 -0.00000
357 0.5652 -0.00000
358 0.5912 -0.00000
359 0.5918 -0.00000
360 0.5923 -0.00000
361 0.6700 -0.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.70023
E6 (eV) : -19.9331
E8 (eV) : -17.7671
% E8 : 47.13
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65228 1353.65228 1353.65228
Ewald 388381.81459387629.90334************ -484.07103 -163.82743 33.53944
Hartree398693.09505398083.66256************ -301.67486 -111.29000 74.56216
E(xc) -2990.35781 -2990.85193 -3009.85478 -0.73543 -0.23448 -0.20886
Local ************************805093.18950 763.74202 278.22532 -108.57478
n-local 306.20030 306.65983 243.60143 -0.40584 -0.25377 -0.31524
augment 3335.78184 3335.65742 3451.96244 0.93788 -0.40233 -0.30466
Kinetic 9845.71357 9846.90219 10189.21549 22.72155 -4.51506 1.47060
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.67193 -39.61686 -26.66832 0.02576 0.01905 -0.01865
-------------------------------------------------------------------------------------
Total -68.65423 -67.16505 3.25084 0.54005 -2.27870 0.15001
in kB -35.56681 -34.79533 1.68412 0.27978 -1.18050 0.07771
external pressure = -22.89 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
11.086899180 0.000000000 0.000000000 0.090196545 -0.052074996 0.000000000
5.543449320 9.601536500 0.000000000 0.000000000 0.104149997 0.000000000
0.000000000 0.000000000 29.052411640 0.000000000 0.000000000 0.034420550
length of vectors
11.086899180 11.086899184 29.052411640 0.104149997 0.104149997 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.881E+00 0.255E+00 0.287E+04 0.868E+00 -.221E+00 -.287E+04 0.167E-01 -.383E-01 -.998E+00 -.286E-03 0.118E-02 -.631E-02
-.661E-01 -.183E+01 0.287E+04 0.723E-01 0.182E+01 -.287E+04 -.728E-02 0.563E-02 -.101E+01 0.364E-03 -.899E-03 -.641E-02
-.349E+00 -.604E+00 0.287E+04 0.352E+00 0.618E+00 -.287E+04 -.395E-02 -.151E-01 -.105E+01 -.152E-02 -.711E-04 -.599E-02
0.281E+00 -.259E+01 0.287E+04 -.284E+00 0.258E+01 -.287E+04 0.346E-02 0.111E-01 -.105E+01 -.382E-03 -.264E-02 -.725E-02
0.101E+00 0.190E+01 0.287E+04 -.111E+00 -.189E+01 -.287E+04 0.140E-01 -.177E-01 -.104E+01 0.161E-02 0.114E-02 -.694E-02
-.348E+00 0.171E+00 0.286E+04 0.343E+00 -.192E+00 -.286E+04 0.610E-02 0.182E-01 -.108E+01 -.928E-04 -.894E-03 -.808E-02
-.118E+01 0.237E+01 0.287E+04 0.117E+01 -.235E+01 -.287E+04 0.148E-01 -.267E-01 -.107E+01 -.141E-02 0.161E-02 -.679E-02
0.559E+00 -.117E+00 0.287E+04 -.564E+00 0.101E+00 -.287E+04 0.386E-02 0.164E-01 -.106E+01 0.141E-02 0.378E-03 -.719E-02
0.944E-01 -.209E+01 0.287E+04 -.108E+00 0.208E+01 -.287E+04 0.170E-01 0.367E-02 -.104E+01 0.314E-04 -.261E-02 -.824E-02
0.261E+00 -.109E+00 0.287E+04 -.280E+00 0.146E+00 -.287E+04 0.193E-01 -.401E-01 -.101E+01 0.196E-02 0.341E-03 -.738E-02
-.619E+00 -.143E+01 0.287E+04 0.607E+00 0.142E+01 -.287E+04 0.151E-01 0.732E-02 -.996E+00 0.134E-04 -.926E-03 -.751E-02
0.757E+00 -.534E+00 0.288E+04 -.765E+00 0.573E+00 -.288E+04 0.868E-02 -.416E-01 -.105E+01 -.143E-03 -.579E-03 -.715E-02
-.591E+00 0.765E+00 0.287E+04 0.599E+00 -.797E+00 -.287E+04 -.592E-02 0.307E-01 -.106E+01 -.677E-03 -.490E-03 -.840E-02
-.241E-01 0.206E+01 0.287E+04 0.305E-01 -.205E+01 -.287E+04 -.781E-02 -.127E-01 -.102E+01 -.139E-02 0.242E-02 -.742E-02
0.227E+00 0.841E+00 0.286E+04 -.218E+00 -.856E+00 -.286E+04 -.820E-02 0.124E-01 -.990E+00 -.655E-03 0.410E-03 -.708E-02
0.115E+01 0.163E+01 0.287E+04 -.115E+01 -.162E+01 -.287E+04 0.298E-02 -.978E-02 -.101E+01 0.119E-02 0.164E-02 -.719E-02
0.207E+00 -.220E+01 0.106E+04 -.212E+00 0.221E+01 -.106E+04 0.101E-01 -.107E-01 -.378E+00 -.143E-02 -.479E-03 -.102E-01
-.251E+01 0.335E+00 0.107E+04 0.253E+01 -.303E+00 -.107E+04 -.986E-02 -.327E-01 -.423E+00 -.964E-03 0.181E-02 -.855E-02
-.279E+01 -.338E+01 0.107E+04 0.281E+01 0.339E+01 -.107E+04 -.190E-01 -.120E-01 -.396E+00 -.682E-03 -.573E-03 -.880E-02
0.357E+01 0.105E+01 0.107E+04 -.356E+01 -.103E+01 -.107E+04 -.558E-02 -.282E-01 -.344E+00 0.710E-03 0.502E-03 -.109E-01
0.535E-01 0.930E+00 0.105E+04 -.420E-01 -.934E+00 -.105E+04 -.807E-02 0.919E-02 -.392E+00 -.159E-02 -.149E-02 -.990E-02
0.366E+01 0.455E+01 0.105E+04 -.354E+01 -.451E+01 -.105E+04 -.115E+00 -.352E-01 -.511E+00 0.680E-04 0.171E-03 -.109E-01
-.144E+00 -.254E+01 0.106E+04 0.171E+00 0.257E+01 -.106E+04 -.298E-01 -.194E-01 -.362E+00 0.169E-02 -.162E-02 -.949E-02
-.870E-01 0.237E+01 0.106E+04 0.159E+00 -.234E+01 -.106E+04 -.681E-01 -.189E-01 -.475E+00 0.970E-03 0.970E-03 -.975E-02
-.351E+01 0.126E+00 0.108E+04 0.349E+01 -.103E+00 -.108E+04 0.973E-02 -.234E-01 -.366E+00 -.134E-03 0.306E-02 -.986E-02
-.432E+00 -.567E+01 0.108E+04 0.421E+00 0.564E+01 -.108E+04 0.155E-01 0.313E-01 -.359E+00 0.944E-03 -.192E-02 -.105E-01
0.251E+01 0.900E+00 0.108E+04 -.252E+01 -.909E+00 -.108E+04 0.201E-01 0.133E-01 -.306E+00 0.367E-03 0.156E-02 -.119E-01
0.279E+01 -.447E+01 0.107E+04 -.281E+01 0.444E+01 -.107E+04 0.248E-01 0.241E-01 -.355E+00 0.114E-02 -.165E-02 -.122E-01
-.313E+01 0.391E+01 0.106E+04 0.309E+01 -.391E+01 -.106E+04 0.398E-01 0.115E-01 -.410E+00 0.399E-03 0.197E-02 -.100E-01
0.211E+00 0.685E+00 0.105E+04 -.244E+00 -.702E+00 -.105E+04 0.377E-01 0.196E-01 -.422E+00 -.940E-03 -.162E-02 -.115E-01
0.171E+00 0.612E+01 0.106E+04 -.210E+00 -.614E+01 -.106E+04 0.450E-01 0.233E-01 -.393E+00 -.145E-02 0.121E-02 -.110E-01
-.201E+00 -.284E+01 0.105E+04 0.190E+00 0.279E+01 -.105E+04 0.132E-01 0.655E-01 -.476E+00 0.841E-03 -.193E-02 -.109E-01
0.114E+02 0.178E+02 -.758E+03 -.112E+02 -.177E+02 0.758E+03 -.123E+00 -.443E-01 0.116E+00 -.348E-03 0.253E-03 -.617E-02
0.147E+02 -.563E+01 -.738E+03 -.148E+02 0.562E+01 0.737E+03 0.278E-01 0.210E-01 0.369E+00 0.456E-03 0.657E-03 -.616E-02
0.932E+01 0.905E+01 -.779E+03 -.929E+01 -.905E+01 0.779E+03 -.126E-01 0.343E-02 0.325E+00 -.331E-03 0.203E-03 -.643E-02
0.196E+01 -.457E+01 -.771E+03 -.198E+01 0.455E+01 0.770E+03 0.310E-01 0.256E-01 0.405E+00 -.213E-02 0.647E-03 -.522E-02
0.200E+01 0.142E+02 -.783E+03 -.200E+01 -.143E+02 0.783E+03 0.485E-02 0.310E-01 0.362E+00 -.200E-02 -.130E-02 -.430E-02
-.412E+01 -.510E+01 -.786E+03 0.413E+01 0.511E+01 0.785E+03 -.123E-02 0.173E-02 0.404E+00 -.216E-02 -.123E-02 -.500E-02
0.253E+01 0.613E+01 -.787E+03 -.253E+01 -.616E+01 0.787E+03 0.115E-01 0.351E-01 0.387E+00 0.295E-03 -.214E-02 -.561E-02
0.690E+01 -.583E+01 -.777E+03 -.688E+01 0.589E+01 0.776E+03 -.157E-01 -.601E-01 0.420E+00 -.119E-02 -.141E-02 -.459E-02
-.156E+02 -.881E+01 -.744E+03 0.156E+02 0.880E+01 0.744E+03 0.823E-03 0.234E-01 0.338E+00 -.254E-03 0.185E-02 -.519E-02
-.872E+01 0.146E+02 -.740E+03 0.876E+01 -.146E+02 0.740E+03 -.609E-01 0.352E-01 0.358E+00 0.906E-03 0.269E-02 -.484E-02
-.178E+01 -.973E+01 -.715E+03 0.181E+01 0.973E+01 0.714E+03 -.319E-01 -.119E-01 0.299E+00 0.191E-02 0.196E-02 -.612E-02
-.988E+01 0.567E+01 -.768E+03 0.991E+01 -.580E+01 0.768E+03 -.320E-01 0.137E+00 0.460E+00 -.251E-03 0.243E-02 -.501E-02
-.668E+01 -.147E+02 -.754E+03 0.665E+01 0.149E+02 0.753E+03 0.326E-01 -.132E+00 0.529E+00 0.143E-02 -.203E-02 -.508E-02
-.147E+01 -.120E+01 -.791E+03 0.147E+01 0.121E+01 0.790E+03 0.486E-02 0.119E-02 0.338E+00 0.128E-02 -.100E-02 -.489E-02
0.391E+01 -.177E+02 -.763E+03 -.393E+01 0.177E+02 0.763E+03 0.190E-01 -.160E-01 0.369E+00 0.193E-02 -.181E-02 -.504E-02
-.308E+01 0.665E+01 -.785E+03 0.309E+01 -.664E+01 0.785E+03 -.104E-01 0.105E-01 0.371E+00 0.429E-03 0.153E-03 -.395E-02
0.150E+02 0.566E+02 -.240E+04 -.156E+02 -.574E+02 0.240E+04 0.554E+00 0.776E+00 0.254E+01 0.198E-02 0.684E-03 0.108E-01
0.241E+02 0.606E+02 -.261E+04 -.241E+02 -.609E+02 0.261E+04 0.602E-01 0.300E+00 0.916E+00 0.100E-02 -.947E-03 0.878E-02
0.670E+02 0.525E+02 -.251E+04 -.676E+02 -.532E+02 0.251E+04 0.597E+00 0.685E+00 0.228E+01 0.767E-03 0.126E-03 0.757E-02
-.149E+02 0.665E+02 -.258E+04 0.150E+02 -.667E+02 0.258E+04 -.397E-01 0.163E+00 0.783E+00 -.322E-03 0.110E-02 0.109E-01
0.215E+02 -.798E+02 -.246E+04 -.213E+02 0.806E+02 0.246E+04 -.199E+00 -.739E+00 0.160E+01 0.218E-02 0.953E-03 0.689E-02
0.940E+01 -.228E+02 -.263E+04 -.946E+01 0.229E+02 0.263E+04 0.691E-01 -.305E-01 0.824E+00 0.125E-03 -.310E-03 0.770E-02
0.484E+02 -.310E+02 -.257E+04 -.488E+02 0.312E+02 0.257E+04 0.318E+00 -.224E+00 0.110E+01 -.112E-02 0.733E-03 0.593E-02
0.701E+01 0.811E+01 -.264E+04 -.702E+01 -.810E+01 0.264E+04 0.164E-01 0.850E-02 0.918E+00 -.127E-02 -.257E-03 0.675E-02
0.139E+02 0.206E+02 -.264E+04 -.140E+02 -.207E+02 0.264E+04 0.441E-01 0.123E+00 0.919E+00 0.618E-03 -.137E-02 0.641E-02
0.313E+01 0.114E+02 -.262E+04 -.318E+01 -.115E+02 0.262E+04 0.510E-01 0.260E-01 0.955E+00 -.216E-02 0.148E-02 0.688E-02
-.237E+02 0.198E+02 -.263E+04 0.237E+02 -.199E+02 0.263E+04 0.997E-02 0.830E-01 0.873E+00 -.133E-02 0.649E-03 0.822E-02
-.769E+02 0.208E+02 -.251E+04 0.774E+02 -.210E+02 0.251E+04 -.498E+00 0.177E+00 0.799E+00 -.717E-03 0.169E-02 0.960E-02
-.103E+02 -.174E+02 -.264E+04 0.104E+02 0.175E+02 0.264E+04 -.572E-01 -.755E-01 0.881E+00 0.180E-03 -.214E-02 0.539E-02
-.427E+02 -.829E+02 -.248E+04 0.430E+02 0.833E+02 0.248E+04 -.367E+00 -.413E+00 0.197E+00 0.101E-02 0.110E-03 0.685E-02
-.590E+01 -.459E+02 -.262E+04 0.593E+01 0.460E+02 0.262E+04 -.197E-01 -.976E-01 0.852E+00 0.965E-03 -.237E-02 0.656E-02
-.312E+02 -.289E+02 -.262E+04 0.313E+02 0.290E+02 0.262E+04 -.310E-01 -.385E-01 0.889E+00 -.206E-02 0.495E-04 0.605E-02
-.602E+02 0.712E+02 -.286E+03 0.660E+02 -.779E+02 0.287E+03 -.531E+01 0.659E+01 -.660E+00 0.130E-03 -.715E-03 0.436E-02
-.498E+02 -.725E+02 -.277E+03 0.535E+02 0.781E+02 0.274E+03 -.365E+01 -.570E+01 0.306E+01 0.265E-03 -.152E-03 0.262E-02
-.423E+02 0.239E+02 -.305E+03 0.498E+02 -.263E+02 0.306E+03 -.756E+01 0.261E+01 -.109E+01 0.183E-02 -.639E-03 0.342E-02
0.162E+02 -.945E+02 -.314E+03 -.162E+02 0.102E+03 0.315E+03 -.526E-01 -.802E+01 -.781E+00 0.867E-03 0.238E-03 0.215E-02
-.241E+01 -.345E+02 -.174E+04 -.356E+02 0.384E+02 0.176E+04 0.370E+02 -.356E+01 -.159E+02 0.957E-03 -.521E-02 0.242E-01
0.172E+03 0.852E+01 -.183E+04 -.208E+03 -.348E+02 0.182E+04 0.363E+02 0.263E+02 0.607E+01 0.679E-02 -.213E-02 0.157E-01
-.286E+03 0.104E+03 -.155E+04 0.326E+03 -.111E+03 0.153E+04 -.408E+02 0.752E+01 0.215E+02 -.161E-01 0.393E-02 0.202E-01
0.173E+03 -.180E+03 -.158E+04 -.204E+03 0.214E+03 0.157E+04 0.327E+02 -.345E+02 0.699E+01 0.147E-01 -.139E-01 0.135E-01
0.239E+02 0.166E+03 -.166E+04 -.266E+02 -.173E+03 0.167E+04 0.271E+01 0.661E+01 -.725E+01 -.513E-03 0.103E-02 0.415E-02
-----------------------------------------------------------------------------------------------
-.517E+02 0.142E+01 -.120E+02 -.426E-12 0.284E-13 -.568E-11 0.517E+02 -.141E+01 0.122E+02 0.879E-02 -.175E-01 -.154E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00387 6.36704 0.01811 0.002504 -0.002838 -0.006715
9.61994 8.76677 0.01328 -0.000685 -0.002082 0.000928
8.23408 6.36725 0.01534 -0.002389 -0.002070 -0.020672
6.84581 8.76800 0.02000 -0.000266 -0.001743 -0.012640
12.38949 3.96481 0.01968 0.005222 -0.003855 -0.008363
11.00597 1.56281 0.02806 0.001233 -0.003642 -0.005911
9.61993 3.96450 0.01908 0.000050 -0.004100 -0.016999
2.69189 1.56663 0.02335 0.000149 0.001035 0.002086
15.16082 8.76682 0.02405 0.003141 -0.002517 -0.007907
13.77291 6.36759 0.01437 0.002122 -0.002426 -0.002841
12.38898 8.76537 0.01988 0.002879 -0.004115 0.004157
5.45942 6.36712 0.01123 0.000639 -0.002854 -0.008513
8.23230 1.56154 0.02422 0.001154 -0.001799 -0.004894
6.84792 3.96328 0.01576 -0.002798 -0.000595 -0.013333
5.46118 1.56378 0.02782 0.000223 -0.002571 0.001607
4.07466 3.96361 0.01896 0.001223 0.001009 -0.007106
12.39023 7.16239 2.31735 0.003868 -0.001288 -0.008101
11.00821 4.75977 2.31311 0.003976 0.001429 -0.026904
9.62180 7.16582 2.31096 0.000859 0.001145 -0.020657
13.77735 4.76192 2.30989 0.007083 0.001227 -0.002291
11.00655 9.56195 2.32179 0.001879 0.004136 -0.007422
4.08481 2.36638 2.32957 0.002371 0.007478 -0.003538
8.23833 9.56970 2.31122 -0.000944 0.006602 -0.013543
12.39960 2.36194 2.32286 0.005414 0.008074 -0.004395
8.23575 4.76069 2.30444 -0.003147 0.002745 -0.022970
6.84639 7.16418 2.30348 0.005343 -0.001135 -0.016985
5.46245 4.76037 2.30500 0.005700 0.006505 -0.010196
15.16107 7.16133 2.30998 0.001459 0.000550 -0.012354
9.62156 2.35800 2.31684 -0.002321 0.007274 -0.012825
13.77503 9.56258 2.32355 0.003647 0.000601 -0.010132
6.84804 2.36182 2.32162 0.004347 0.007739 -0.012297
16.54977 9.56179 2.32608 0.003060 0.005083 -0.016914
5.46880 3.16148 4.58581 0.024644 0.018699 0.030249
4.07278 5.55783 4.55294 0.005674 0.006261 0.004159
2.69510 3.15848 4.58452 0.018590 0.011239 0.012192
12.38879 5.55433 4.56990 0.007689 0.005599 -0.013589
6.84677 0.75880 4.58645 0.005759 0.008320 -0.007012
11.00546 7.96144 4.57968 0.004612 0.011215 -0.017867
4.07778 0.76364 4.58437 0.004219 0.006064 -0.010161
13.77788 7.96599 4.57345 0.004038 0.001595 -0.007690
9.62875 5.55834 4.55663 -0.003609 0.011237 -0.023793
8.24305 3.15417 4.56170 -0.022291 0.011613 -0.010133
6.85401 5.56335 4.54233 0.008380 -0.004385 -0.013322
11.01578 3.14670 4.56990 0.002053 0.012009 -0.024958
8.23344 7.98191 4.55177 0.003421 -0.006689 -0.014878
1.30746 0.76266 4.58521 0.002921 0.009155 -0.017334
5.46265 7.96615 4.56974 0.004268 0.008754 -0.033307
9.62255 0.75801 4.58550 -0.002820 0.013364 -0.016122
6.84795 3.95494 6.83420 -0.002055 0.023941 0.039477
5.45719 1.54721 6.89042 0.011108 0.014442 -0.006226
4.05492 3.96303 6.86610 0.029052 0.030731 0.034563
8.23603 1.55197 6.87946 0.007977 0.010633 -0.010504
5.46492 6.37533 6.81567 0.004702 0.034590 -0.033600
15.15980 8.76127 6.88693 0.007450 0.008524 -0.014029
13.76258 6.36852 6.84527 0.010600 0.008799 0.008220
12.38987 8.76028 6.88664 0.005952 0.014159 -0.010995
2.68603 1.55365 6.89058 0.011755 0.011199 -0.012058
12.38694 3.95663 6.87918 0.005753 0.012274 -0.019397
11.00561 1.55366 6.89051 0.004163 0.013128 -0.025874
9.64452 3.95508 6.83887 0.031154 0.006519 -0.063699
9.62255 8.76706 6.88022 -0.002181 -0.004394 -0.022100
8.25843 6.39185 6.80706 0.021741 0.049479 -0.053196
6.85153 8.76647 6.87923 0.005791 -0.001036 -0.024263
11.00938 6.36230 6.87778 -0.003613 0.004150 -0.029506
8.22371 3.88049 9.28528 0.454225 -0.120632 -0.148439
8.10566 5.36873 8.79956 -0.023044 -0.087129 0.036648
5.56890 4.82058 9.48802 -0.041712 0.151300 -0.034102
4.67442 6.09091 9.44797 -0.062694 -0.201695 -0.024949
7.60173 4.62272 9.22354 -1.011796 0.352942 -1.104461
4.63946 5.11481 9.35290 0.072908 -0.009106 0.179075
8.76621 3.70516 11.08763 -0.849127 0.161674 1.295850
6.53748 4.97814 11.57405 1.220583 -0.834288 0.384058
7.50596 3.89674 11.83981 -0.033236 0.202743 0.131712
-----------------------------------------------------------------------------------
total drift: -0.000310 0.000937 -0.003965
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.5492771776 eV
energy without entropy= -454.5487208100 energy(sigma->0) = -454.54909172
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.791
2 0.375 0.213 7.203 7.791
3 0.375 0.214 7.203 7.791
4 0.375 0.214 7.203 7.792
5 0.375 0.214 7.202 7.791
6 0.376 0.214 7.203 7.793
7 0.375 0.214 7.202 7.791
8 0.376 0.214 7.202 7.792
9 0.375 0.214 7.202 7.791
10 0.375 0.213 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.374 0.213 7.203 7.791
13 0.375 0.214 7.202 7.791
14 0.375 0.213 7.203 7.791
15 0.375 0.215 7.201 7.791
16 0.375 0.214 7.202 7.791
17 0.365 0.273 7.198 7.835
18 0.366 0.274 7.197 7.837
19 0.365 0.273 7.197 7.836
20 0.366 0.274 7.198 7.837
21 0.365 0.272 7.198 7.835
22 0.366 0.273 7.197 7.836
23 0.365 0.273 7.197 7.836
24 0.366 0.274 7.195 7.835
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 7.198 7.836
29 0.365 0.274 7.197 7.836
30 0.365 0.273 7.197 7.835
31 0.365 0.273 7.198 7.837
32 0.366 0.273 7.196 7.834
33 0.366 0.276 7.190 7.832
34 0.366 0.274 7.200 7.839
35 0.366 0.275 7.193 7.834
36 0.365 0.273 7.198 7.836
37 0.365 0.272 7.199 7.835
38 0.365 0.271 7.198 7.834
39 0.365 0.273 7.198 7.836
40 0.365 0.272 7.198 7.836
41 0.367 0.274 7.198 7.839
42 0.366 0.274 7.198 7.839
43 0.367 0.275 7.199 7.841
44 0.366 0.274 7.199 7.839
45 0.366 0.273 7.202 7.841
46 0.366 0.274 7.198 7.837
47 0.366 0.274 7.196 7.836
48 0.365 0.273 7.199 7.837
49 0.362 0.220 7.206 7.788
50 0.374 0.212 7.208 7.794
51 0.363 0.212 7.207 7.782
52 0.375 0.214 7.206 7.796
53 0.372 0.217 7.216 7.804
54 0.375 0.214 7.204 7.793
55 0.377 0.216 7.207 7.800
56 0.376 0.215 7.202 7.793
57 0.375 0.214 7.203 7.793
58 0.376 0.215 7.203 7.794
59 0.375 0.215 7.203 7.792
60 0.377 0.218 7.215 7.810
61 0.377 0.217 7.200 7.794
62 0.384 0.225 7.221 7.829
63 0.375 0.215 7.203 7.793
64 0.376 0.216 7.203 7.794
65 1.180 0.675 0.374 2.229
66 1.156 0.658 0.344 2.159
67 1.160 0.643 0.347 2.150
68 1.172 0.622 0.346 2.141
69 0.148 0.642 0.000 0.790
70 0.148 0.637 0.000 0.785
71 0.156 0.620 0.000 0.776
72 0.156 0.617 0.000 0.774
73 0.525 0.687 0.101 1.313
--------------------------------------------------
tot 29.49 21.43 462.38 513.30
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): 7629.319
User time (sec): 6701.556
System time (sec): 927.763
Elapsed time (sec): 7632.709
Maximum memory used (kb): 218108.
Average memory used (kb): N/A
Minor page faults: 550940
Major page faults: 9
Voluntary context switches: 3895