./iterations/neb1_max2_image02_iter10_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 2024.09.27 06:12:24
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.661 0.663 0.001- 3 2.77 10 2.77 11 2.77 2 2.77 7 2.77 5 2.77 19 2.79 17 2.80
18 2.80
2 0.411 0.913 0.000- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80
21 2.81
3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.77 14 2.77 26 2.79 19 2.80
25 2.80
4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 8 2.77 3 2.77 2 2.77 26 2.79 23 2.80
32 2.80
5 0.911 0.413 0.001- 7 2.77 6 2.77 8 2.77 1 2.77 16 2.77 10 2.77 20 2.79 18 2.79
24 2.81
6 0.911 0.163 0.001- 4 2.77 9 2.77 5 2.77 8 2.77 7 2.77 13 2.77 29 2.79 24 2.80
32 2.81
7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 3 2.77 13 2.77 25 2.79 18 2.80
29 2.80
8 0.161 0.163 0.001- 16 2.77 15 2.77 2 2.77 5 2.77 4 2.77 6 2.77 23 2.79 24 2.80
22 2.81
9 0.911 0.913 0.001- 13 2.77 6 2.77 12 2.77 10 2.77 4 2.77 11 2.77 28 2.79 30 2.80
32 2.80
10 0.911 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 28 2.80 20 2.80
17 2.80
11 0.661 0.913 0.001- 2 2.77 10 2.77 15 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80
30 2.80
12 0.161 0.663 0.000- 9 2.77 4 2.77 10 2.77 16 2.77 3 2.77 14 2.78 26 2.80 28 2.80
27 2.80
13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 29 2.80 31 2.80
30 2.80
14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 16 2.77 3 2.77 12 2.78 27 2.79 25 2.79
31 2.81
15 0.411 0.163 0.001- 2 2.77 11 2.77 8 2.77 13 2.77 14 2.77 16 2.77 22 2.80 31 2.80
21 2.80
16 0.161 0.413 0.001- 8 2.77 15 2.77 5 2.77 14 2.77 12 2.77 10 2.78 27 2.79 20 2.79
22 2.81
17 0.744 0.746 0.080- 36 2.77 19 2.77 40 2.77 21 2.77 30 2.77 38 2.77 28 2.77 20 2.77
18 2.77 1 2.80 10 2.80 11 2.80
18 0.745 0.496 0.080- 41 2.75 36 2.76 20 2.77 25 2.77 17 2.77 24 2.77 29 2.77 44 2.78
19 2.78 5 2.79 7 2.80 1 2.80
19 0.495 0.746 0.080- 45 2.76 41 2.77 21 2.77 17 2.77 23 2.77 38 2.77 26 2.78 25 2.78
18 2.78 1 2.79 3 2.80 2 2.80
20 0.995 0.496 0.079- 34 2.75 18 2.77 24 2.77 36 2.77 28 2.77 17 2.77 27 2.77 22 2.77
35 2.78 5 2.79 16 2.79 10 2.80
21 0.495 0.996 0.080- 19 2.77 23 2.77 30 2.77 38 2.77 17 2.77 39 2.77 37 2.77 31 2.77
22 2.77 15 2.80 11 2.80 2 2.81
22 0.245 0.246 0.080- 33 2.76 27 2.76 35 2.76 31 2.77 39 2.77 23 2.77 24 2.77 21 2.77
20 2.77 15 2.80 8 2.81 16 2.81
23 0.245 0.996 0.080- 45 2.75 24 2.76 21 2.77 22 2.77 19 2.77 39 2.77 32 2.78 26 2.78
46 2.78 8 2.79 4 2.80 2 2.80
24 0.995 0.246 0.080- 44 2.76 35 2.76 23 2.76 20 2.77 22 2.77 18 2.77 46 2.77 29 2.78
32 2.78 8 2.80 6 2.80 5 2.81
25 0.495 0.496 0.079- 43 2.75 41 2.77 42 2.77 18 2.77 31 2.77 27 2.77 29 2.77 26 2.78
19 2.78 7 2.79 14 2.79 3 2.80
26 0.244 0.746 0.079- 43 2.75 45 2.76 32 2.77 28 2.77 27 2.77 25 2.78 19 2.78 47 2.78
23 2.78 4 2.79 3 2.79 12 2.80
27 0.245 0.496 0.079- 43 2.76 34 2.76 22 2.76 31 2.77 20 2.77 28 2.77 25 2.77 26 2.77
33 2.78 16 2.79 14 2.79 12 2.80
28 0.995 0.746 0.080- 34 2.76 20 2.77 32 2.77 40 2.77 26 2.77 17 2.77 30 2.77 27 2.77
47 2.78 9 2.79 12 2.80 10 2.80
29 0.745 0.245 0.080- 42 2.75 44 2.76 32 2.77 30 2.77 18 2.77 31 2.77 25 2.77 24 2.78
48 2.78 6 2.79 13 2.80 7 2.80
30 0.744 0.996 0.080- 40 2.76 21 2.77 37 2.77 31 2.77 29 2.77 17 2.77 28 2.77 48 2.77
32 2.77 9 2.80 13 2.80 11 2.80
31 0.495 0.246 0.080- 42 2.76 33 2.76 22 2.77 30 2.77 27 2.77 21 2.77 25 2.77 29 2.77
37 2.78 15 2.80 13 2.80 14 2.81
32 0.995 0.996 0.080- 47 2.76 48 2.77 26 2.77 46 2.77 29 2.77 28 2.77 30 2.77 23 2.78
24 2.78 9 2.80 4 2.80 6 2.81
33 0.329 0.329 0.158- 49 2.76 22 2.76 31 2.76 37 2.77 39 2.77 43 2.77 34 2.77 35 2.78
42 2.78 27 2.78 51 2.79 50 2.82
34 0.078 0.579 0.157- 20 2.75 28 2.76 27 2.76 35 2.77 36 2.77 33 2.77 40 2.78 47 2.78
43 2.78 53 2.79 55 2.80 51 2.80
35 0.078 0.329 0.158- 24 2.76 44 2.76 22 2.76 39 2.77 46 2.77 51 2.77 34 2.77 36 2.77
33 2.78 20 2.78 58 2.81 57 2.81
36 0.828 0.578 0.157- 18 2.76 41 2.76 17 2.77 20 2.77 35 2.77 34 2.77 44 2.77 38 2.78
55 2.78 40 2.78 64 2.81 58 2.81
37 0.578 0.079 0.158- 40 2.77 33 2.77 30 2.77 39 2.77 38 2.77 21 2.77 42 2.77 48 2.77
31 2.78 52 2.80 50 2.80 56 2.80
38 0.578 0.829 0.158- 21 2.77 41 2.77 17 2.77 37 2.77 45 2.77 40 2.77 19 2.77 39 2.77
36 2.78 64 2.80 61 2.80 56 2.81
39 0.328 0.079 0.158- 45 2.76 35 2.77 33 2.77 22 2.77 37 2.77 21 2.77 46 2.77 38 2.77
23 2.77 50 2.80 61 2.80 57 2.81
40 0.828 0.829 0.157- 30 2.76 48 2.77 37 2.77 17 2.77 28 2.77 47 2.77 38 2.77 55 2.78
34 2.78 36 2.78 54 2.81 56 2.81
41 0.579 0.579 0.157- 18 2.75 36 2.76 62 2.76 25 2.77 19 2.77 38 2.77 42 2.77 43 2.78
44 2.78 45 2.79 60 2.80 64 2.82
42 0.579 0.328 0.157- 29 2.75 31 2.76 48 2.77 44 2.77 25 2.77 37 2.77 41 2.77 33 2.78
49 2.78 43 2.78 60 2.80 52 2.82
43 0.328 0.579 0.157- 25 2.75 26 2.75 27 2.76 47 2.77 33 2.77 41 2.78 34 2.78 42 2.78
45 2.78 62 2.79 53 2.79 49 2.80
44 0.829 0.328 0.157- 46 2.76 24 2.76 35 2.76 29 2.76 48 2.77 42 2.77 36 2.77 18 2.78
41 2.78 60 2.78 58 2.80 59 2.81
45 0.327 0.831 0.157- 23 2.75 46 2.76 39 2.76 19 2.76 62 2.76 26 2.76 47 2.77 38 2.77
43 2.78 41 2.79 63 2.82 61 2.82
46 0.078 0.079 0.158- 45 2.76 44 2.76 32 2.77 35 2.77 48 2.77 39 2.77 47 2.77 24 2.77
23 2.78 57 2.80 63 2.80 59 2.81
47 0.078 0.829 0.158- 53 2.76 32 2.76 48 2.77 45 2.77 40 2.77 43 2.77 46 2.77 28 2.78
26 2.78 34 2.78 63 2.81 54 2.81
48 0.828 0.079 0.158- 42 2.77 44 2.77 40 2.77 32 2.77 47 2.77 46 2.77 30 2.77 37 2.77
29 2.78 52 2.80 59 2.80 54 2.80
49 0.412 0.411 0.235- 66 2.73 33 2.76 52 2.77 50 2.78 42 2.78 53 2.79 60 2.79 51 2.80
43 2.80 62 2.81
50 0.412 0.161 0.237- 61 2.75 56 2.76 57 2.77 49 2.78 52 2.78 51 2.79 39 2.80 37 2.80
33 2.82
51 0.160 0.412 0.236- 58 2.76 57 2.77 35 2.77 55 2.78 50 2.79 53 2.79 33 2.79 49 2.80
34 2.80
52 0.662 0.161 0.237- 54 2.76 56 2.77 59 2.77 49 2.77 50 2.78 60 2.78 48 2.80 37 2.80
42 2.82
53 0.161 0.663 0.235- 47 2.76 54 2.77 63 2.77 68 2.78 49 2.79 34 2.79 55 2.79 43 2.79
62 2.79 51 2.79
54 0.911 0.912 0.237- 52 2.76 59 2.77 56 2.77 53 2.77 55 2.77 63 2.78 48 2.80 40 2.81
47 2.81
55 0.910 0.663 0.236- 64 2.75 56 2.76 54 2.77 58 2.78 40 2.78 36 2.78 51 2.78 53 2.79
34 2.80
56 0.661 0.912 0.237- 55 2.76 50 2.76 61 2.77 64 2.77 52 2.77 54 2.77 37 2.80 38 2.81
40 2.81
57 0.161 0.161 0.237- 63 2.76 61 2.77 51 2.77 59 2.77 50 2.77 58 2.77 46 2.80 39 2.81
35 2.81
58 0.911 0.412 0.237- 60 2.75 51 2.76 59 2.77 64 2.77 57 2.77 55 2.78 44 2.80 35 2.81
36 2.81
59 0.912 0.161 0.237- 60 2.76 63 2.76 57 2.77 54 2.77 52 2.77 58 2.77 48 2.80 46 2.81
44 2.81
60 0.663 0.412 0.236- 58 2.75 59 2.76 64 2.77 52 2.78 44 2.78 49 2.79 42 2.80 62 2.80
41 2.80
61 0.411 0.913 0.237- 62 2.75 50 2.75 57 2.77 56 2.77 63 2.77 64 2.78 39 2.80 38 2.80
45 2.82
62 0.412 0.665 0.235- 66 2.16 61 2.75 64 2.75 45 2.76 63 2.76 41 2.76 43 2.79 53 2.79
60 2.80 49 2.81
63 0.161 0.913 0.237- 57 2.76 62 2.76 59 2.76 61 2.77 53 2.77 54 2.78 46 2.80 47 2.81
45 2.82
64 0.662 0.662 0.237- 55 2.75 62 2.75 56 2.77 60 2.77 58 2.77 61 2.78 38 2.80 36 2.81
41 2.82
65 0.542 0.400 0.322- 69 1.05 66 1.69
66 0.452 0.564 0.301- 69 1.03 65 1.69 62 2.16 49 2.73
67 0.251 0.503 0.328- 70 1.01 68 1.58
68 0.104 0.640 0.327- 70 0.99 67 1.58 53 2.78
69 0.447 0.494 0.323- 66 1.03 65 1.05
70 0.151 0.539 0.320- 68 0.99 67 1.01
71 0.608 0.369 0.375-
72 0.323 0.507 0.395-
73 0.472 0.425 0.406-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6660
direct lattice vectors reciprocal lattice vectors
11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000
0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550
length of vectors
11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660850730 0.663104190 0.000667160
0.411075480 0.913065520 0.000495130
0.411049060 0.663151220 0.000647580
0.160831590 0.913156800 0.000821330
0.910867190 0.412947730 0.000717210
0.911219370 0.162757000 0.001016160
0.661133590 0.412927910 0.000752900
0.161129800 0.163076160 0.000771090
0.910859520 0.913060890 0.000956790
0.910599960 0.663200080 0.000544130
0.660866170 0.912956160 0.000722050
0.160814910 0.663137180 0.000498850
0.661114730 0.162674640 0.000885010
0.411224040 0.412791420 0.000640310
0.411085970 0.162849580 0.000930890
0.161032010 0.412822910 0.000642160
0.744466370 0.745922690 0.079772970
0.744888980 0.495626320 0.079721760
0.494604150 0.746233850 0.079616460
0.994529800 0.495861580 0.079459080
0.494723740 0.995804850 0.079936250
0.245029690 0.246203790 0.080040760
0.244695570 0.996465860 0.079617700
0.995228620 0.245742560 0.079936040
0.494809100 0.495770270 0.079467520
0.244372300 0.745996250 0.079463130
0.244698840 0.495669230 0.079368770
0.994532580 0.745753120 0.079625010
0.745006430 0.245435680 0.079836040
0.744427800 0.995838290 0.080035770
0.494651620 0.245829640 0.079929020
0.994835370 0.995532870 0.080212670
0.328542340 0.328772220 0.157660820
0.077852140 0.578554760 0.156715590
0.078225620 0.328592090 0.157607480
0.828055220 0.578283550 0.157304320
0.578069220 0.078842910 0.157891800
0.578026220 0.828924060 0.157686490
0.327949650 0.079283250 0.157779680
0.827791490 0.829480970 0.157483960
0.578921010 0.578618000 0.157015530
0.579346700 0.328261950 0.157160100
0.328296870 0.579099870 0.156542640
0.829414810 0.327561900 0.157469240
0.327054810 0.830883960 0.156859600
0.078091130 0.079038530 0.157878790
0.078069870 0.828971800 0.157654960
0.828476820 0.078603660 0.157945930
0.412056690 0.410993270 0.235242040
0.411643750 0.160827440 0.237122050
0.159612600 0.411576370 0.235923540
0.661976250 0.161307150 0.236958920
0.161136710 0.662709930 0.235117680
0.911036050 0.912085910 0.237171780
0.909573710 0.662776670 0.235554980
0.661259910 0.912044680 0.237073290
0.161268350 0.161364210 0.237128070
0.911071290 0.411683230 0.236804030
0.911667370 0.161470580 0.237270430
0.663395480 0.411514810 0.235967820
0.411357520 0.912672040 0.236885820
0.411976100 0.664816570 0.234525710
0.161446040 0.912616010 0.236953260
0.661587240 0.662263480 0.236821270
0.542344830 0.399857290 0.321922710
0.452292250 0.563570440 0.300867520
0.251039600 0.502831550 0.328003770
0.103516340 0.640288260 0.326947610
0.447453510 0.493825980 0.323275120
0.150633490 0.539158880 0.319707490
0.607972930 0.369271520 0.375142300
0.322912470 0.506744120 0.394842800
0.472494590 0.424909320 0.406146760
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065515 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716666 0.034716666 0.034420550
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 -0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970586
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000
0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550
length of vectors
11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006552 -0.01735833 0.00000000 0.222
0.03006552 0.01735833 0.00000000 0.222
0.00000000 0.03471667 0.00000000 0.222
-0.03006552 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 -0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.66085073 0.66310419 0.00066716
0.41107548 0.91306552 0.00049513
0.41104906 0.66315122 0.00064758
0.16083159 0.91315680 0.00082133
0.91086719 0.41294773 0.00071721
0.91121937 0.16275700 0.00101616
0.66113359 0.41292791 0.00075290
0.16112980 0.16307616 0.00077109
0.91085952 0.91306089 0.00095679
0.91059996 0.66320008 0.00054413
0.66086617 0.91295616 0.00072205
0.16081491 0.66313718 0.00049885
0.66111473 0.16267464 0.00088501
0.41122404 0.41279142 0.00064031
0.41108597 0.16284958 0.00093089
0.16103201 0.41282291 0.00064216
0.74446637 0.74592269 0.07977297
0.74488898 0.49562632 0.07972176
0.49460415 0.74623385 0.07961646
0.99452980 0.49586158 0.07945908
0.49472374 0.99580485 0.07993625
0.24502969 0.24620379 0.08004076
0.24469557 0.99646586 0.07961770
0.99522862 0.24574256 0.07993604
0.49480910 0.49577027 0.07946752
0.24437230 0.74599625 0.07946313
0.24469884 0.49566923 0.07936877
0.99453258 0.74575312 0.07962501
0.74500643 0.24543568 0.07983604
0.74442780 0.99583829 0.08003577
0.49465162 0.24582964 0.07992902
0.99483537 0.99553287 0.08021267
0.32854234 0.32877222 0.15766082
0.07785214 0.57855476 0.15671559
0.07822562 0.32859209 0.15760748
0.82805522 0.57828355 0.15730432
0.57806922 0.07884291 0.15789180
0.57802622 0.82892406 0.15768649
0.32794965 0.07928325 0.15777968
0.82779149 0.82948097 0.15748396
0.57892101 0.57861800 0.15701553
0.57934670 0.32826195 0.15716010
0.32829687 0.57909987 0.15654264
0.82941481 0.32756190 0.15746924
0.32705481 0.83088396 0.15685960
0.07809113 0.07903853 0.15787879
0.07806987 0.82897180 0.15765496
0.82847682 0.07860366 0.15794593
0.41205669 0.41099327 0.23524204
0.41164375 0.16082744 0.23712205
0.15961260 0.41157637 0.23592354
0.66197625 0.16130715 0.23695892
0.16113671 0.66270993 0.23511768
0.91103605 0.91208591 0.23717178
0.90957371 0.66277667 0.23555498
0.66125991 0.91204468 0.23707329
0.16126835 0.16136421 0.23712807
0.91107129 0.41168323 0.23680403
0.91166737 0.16147058 0.23727043
0.66339548 0.41151481 0.23596782
0.41135752 0.91267204 0.23688582
0.41197610 0.66481657 0.23452571
0.16144604 0.91261601 0.23695326
0.66158724 0.66226348 0.23682127
0.54234483 0.39985729 0.32192271
0.45229225 0.56357044 0.30086752
0.25103960 0.50283155 0.32800377
0.10351634 0.64028826 0.32694761
0.44745351 0.49382598 0.32327512
0.15063349 0.53915888 0.31970749
0.60797293 0.36927152 0.37514230
0.32291247 0.50674412 0.39484280
0.47249459 0.42490932 0.40614676
position of ions in cartesian coordinates (Angst):
11.00266978 6.36681904 0.01938261
9.61908473 8.76683186 0.01438472
8.23340458 6.36727060 0.01881376
6.84516198 8.76770829 0.02386162
12.38784740 3.96493268 0.02083668
11.00483237 1.56271727 0.02952190
9.61896631 3.96474237 0.02187356
2.69043425 1.56578169 0.02240202
15.16011428 8.76678741 0.02779706
13.77214585 6.36773974 0.01580829
12.38788267 8.76578184 0.02097729
5.45900598 6.36713580 0.01449280
8.23149091 1.56192648 0.02571167
6.84748772 3.96343186 0.01860255
5.46041705 1.56360618 0.02704460
4.07380849 3.96373421 0.01865630
12.38880809 7.16200389 2.31759718
11.00598830 4.75877417 2.31610940
9.62033577 7.16499150 2.31305018
13.77503503 4.76103303 2.30847791
11.00514582 9.56125655 2.32234085
4.08143766 2.36393466 2.32537712
8.23677301 9.56760327 2.31308621
12.39626069 2.35950614 2.32233475
8.23417589 4.76015631 2.30872312
6.84472338 7.16271018 2.30859558
5.46066856 4.75918617 2.30585419
15.16032692 7.16037576 2.31329858
9.62037134 2.35655963 2.31942951
13.77377491 9.56157763 2.32523215
6.84689673 2.36034225 2.32213081
16.54832529 9.55864513 2.33037152
5.46504788 3.15671845 4.58042707
4.07032776 5.55501461 4.55296586
2.68881313 3.15498893 4.57887741
12.38625017 5.55241058 4.57006989
6.84605678 0.75701307 4.58713760
11.00361682 7.95894457 4.58117285
4.07544735 0.76124101 4.58388024
13.77582637 7.96429176 4.57528886
9.62597833 5.55562181 4.56167984
8.24286186 3.15181907 4.56587995
6.85000500 5.56024850 4.54794124
11.01146107 3.14509752 4.57486121
8.23198673 7.97776262 4.55714970
1.30393456 0.75889133 4.58675962
5.46091587 7.95940295 4.58025682
9.62097430 0.75471591 4.58871020
6.84675127 3.94616686 6.83434862
5.45539147 1.54419053 6.88896745
4.05116151 3.95176551 6.85414784
8.23346188 1.54879648 6.88422813
5.46020530 6.36303354 6.83073567
15.15666670 8.75742610 6.89041222
13.75842077 6.36367435 6.84344029
12.38719528 8.75703023 6.88755085
2.68248023 1.54934434 6.88914234
12.38310054 3.95279153 6.87972820
11.00266810 1.55036566 6.89327825
9.63621020 3.95117444 6.85543428
9.62003044 8.76305385 6.88210440
8.25291436 6.38326052 6.81353751
6.84897648 8.76251588 6.88406369
11.00617495 6.35874694 6.88022906
8.22951099 3.83924434 9.35263115
8.13864266 5.41114212 8.74092709
5.57067189 4.82795545 9.52930060
4.69708068 6.14775106 9.49861661
7.69837117 4.74148814 9.39192192
4.65885819 5.17675363 9.28827366
8.78757245 3.54557396 10.89878859
6.38920828 4.86552213 11.47113563
7.59396309 4.07978232 11.79954293
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231
k-point 2 : 0.3333-0.0000 0.0000 plane waves: 56149
k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149
k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196
maximum and minimum number of plane-waves per node : 3542 3485
maximum number of plane-waves: 56231
maximum index in each direction:
IXMAX= 18 IYMAX= 18 IZMAX= 47
IXMIN= -18 IYMIN= -18 IZMIN= -47
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
NGZ is ok and might be reduce to 192
parallel 3D FFT for wavefunctions:
minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 37 NGY = 37 NGZ = 95
(NGX =144 NGY =144 NGZ =384)
gives a total of 130055 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 674.0000000 magnetization 73.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 4619 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8992
total energy-change (2. order) : 0.4217908E+04 (-0.2537682E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 239,
dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem
Tr[quadrupol] -14407.507613
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004064 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65635683
Ewald energy TEWEN = 352999.71319512
-Hartree energ DENC = -403499.38732015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.99465636
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00252097
eigenvalues EBANDS = 2477.13085577
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4217.90777998 eV
energy without entropy = 4217.91030095 energy(sigma->0) = 4217.90862030
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11032
total energy-change (2. order) :-0.4321895E+04 (-0.3918954E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 239,
dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem
Tr[quadrupol] -14407.507613
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004064 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65635683
Ewald energy TEWEN = 352999.71319512
-Hartree energ DENC = -403499.38732015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.99465636
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00006841
eigenvalues EBANDS = -1844.76675012
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -103.98737335 eV
energy without entropy = -103.98730494 energy(sigma->0) = -103.98735055
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10264
total energy-change (2. order) :-0.3224226E+03 (-0.3010148E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 239,
dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem
Tr[quadrupol] -14407.507613
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004064 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65635683
Ewald energy TEWEN = 352999.71319512
-Hartree energ DENC = -403499.38732015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.99465636
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01127615
eigenvalues EBANDS = -2167.20064779
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.40992645 eV
energy without entropy = -426.42120261 energy(sigma->0) = -426.41368517
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10696
total energy-change (2. order) :-0.8529515E+01 (-0.8429508E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 239,
dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem
Tr[quadrupol] -14407.507613
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004064 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65635683
Ewald energy TEWEN = 352999.71319512
-Hartree energ DENC = -403499.38732015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.99465636
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01101646
eigenvalues EBANDS = -2175.72990335
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.93944170 eV
energy without entropy = -434.95045816 energy(sigma->0) = -434.94311386
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11112
total energy-change (2. order) :-0.2932766E+00 (-0.2926073E+00)
number of electron 674.0000009 magnetization 69.8633857
augmentation part 188.2288217 magnetization 53.6919306
DIPCOR: dipole corrections for dipol
direction 3 min pos 239,
dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem
Tr[quadrupol] -14407.507613
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004064 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97319E+01 rms(broyden)= 0.97315E+01
rms(prec ) = 0.98117E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65635683
Ewald energy TEWEN = 352999.71319512
-Hartree energ DENC = -403499.38732015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.99465636
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01086720
eigenvalues EBANDS = -2176.02303070
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.23271831 eV
energy without entropy = -435.24358551 energy(sigma->0) = -435.23634071
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9679
total energy-change (2. order) : 0.4428137E+02 (-0.1103171E+02)
number of electron 674.0000009 magnetization 67.6635137
augmentation part 199.8856858 magnetization 50.5402218
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.943120 electrons x Angstroem
Tr[quadrupol] -14394.243843
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.026022 eV
added-field ion interaction 10.740657 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76425E+01 rms(broyden)= 0.76416E+01
rms(prec ) = 0.83580E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7789
0.7789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.36692732
Ewald energy TEWEN = 352999.71319512
-Hartree energ DENC = -402648.69982823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.44214708
PAW double counting = 51865.41952360 -50157.35765130
entropy T*S EENTRO = -0.00153090
eigenvalues EBANDS = -2907.78476669
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.95135071 eV
energy without entropy = -390.94981980 energy(sigma->0) = -390.95084040
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11348
total energy-change (2. order) :-0.4294779E+03 (-0.4254071E+02)
number of electron 674.0000008 magnetization 66.3128080
augmentation part 181.2788156 magnetization 46.1939172
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -6.904890 electrons x Angstroem
Tr[quadrupol] -14405.526814
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.394833 eV
added-field ion interaction -305.254372 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14720E+02 rms(broyden)= 0.14719E+02
rms(prec ) = 0.20304E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5312
0.9253 0.1372
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1047.00308824
Ewald energy TEWEN = 352999.71319512
-Hartree energ DENC = -403495.38113166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.72418735
PAW double counting = 54929.04677485 -53246.18297520
entropy T*S EENTRO = 0.00099514
eigenvalues EBANDS = -2137.30404901
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -820.42928186 eV
energy without entropy = -820.43027700 energy(sigma->0) = -820.42961357
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9973
total energy-change (2. order) : 0.3329773E+03 (-0.1094701E+02)
number of electron 674.0000009 magnetization 62.9976331
augmentation part 195.0991686 magnetization 51.9831727
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 1.544518 electrons x Angstroem
Tr[quadrupol] -14412.173316
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.069790 eV
added-field ion interaction 63.672452 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87167E+01 rms(broyden)= 0.87163E+01
rms(prec ) = 0.98336E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5948
1.3135 0.3294 0.1415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1417.25495433
Ewald energy TEWEN = 352999.71319512
-Hartree energ DENC = -403300.27600885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.61918141
PAW double counting = 56588.43320154 -54928.01327591
entropy T*S EENTRO = 0.01016659
eigenvalues EBANDS = -2346.14402208
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -487.45197454 eV
energy without entropy = -487.46214113 energy(sigma->0) = -487.45536340
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10196
total energy-change (2. order) : 0.7904519E+02 (-0.6986445E+01)
number of electron 674.0000009 magnetization 59.7834987
augmentation part 200.6124105 magnetization 50.1267220
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.289308 electrons x Angstroem
Tr[quadrupol] -14387.320022
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002449 eV
added-field ion interaction -13.653063 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56382E+01 rms(broyden)= 0.56381E+01
rms(prec ) = 0.75302E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7192
1.7894 0.6361 0.3360 0.1154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.99678082
Ewald energy TEWEN = 352999.71319512
-Hartree energ DENC = -402560.21356035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.36702456
PAW double counting = 59720.07857285 -58095.61595079
entropy T*S EENTRO = -0.01807778
eigenvalues EBANDS = -2900.66540493
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.40678719 eV
energy without entropy = -408.38870941 energy(sigma->0) = -408.40076126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10189
total energy-change (2. order) : 0.3145446E+02 (-0.3241062E+01)
number of electron 674.0000009 magnetization 57.8788955
augmentation part 200.2828995 magnetization 42.3491654
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -1.813482 electrons x Angstroem
Tr[quadrupol] -14412.744599
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.096213 eV
added-field ion interaction -58.528115 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34641E+01 rms(broyden)= 0.34639E+01
rms(prec ) = 0.47418E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7161
1.9429 0.5984 0.5984 0.3229 0.1177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1295.02796387
Ewald energy TEWEN = 352999.71319512
-Hartree energ DENC = -403172.78943111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.45431608
PAW double counting = 60905.43604646 -59279.88118044
entropy T*S EENTRO = 0.00139327
eigenvalues EBANDS = -2218.86525959
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.95232303 eV
energy without entropy = -376.95371630 energy(sigma->0) = -376.95278745
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10310
total energy-change (2. order) :-0.2672766E+01 (-0.1806513E+01)
number of electron 674.0000009 magnetization 56.5753936
augmentation part 200.5942960 magnetization 39.1471433
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.135049 electrons x Angstroem
Tr[quadrupol] -14420.869850
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000534 eV
added-field ion interaction -5.164418 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37755E+01 rms(broyden)= 0.37746E+01
rms(prec ) = 0.48272E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6684
2.1356 0.5170 0.5170 0.4578 0.1181 0.2650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.48734051
Ewald energy TEWEN = 352999.71319512
-Hartree energ DENC = -403309.06927376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.54480510
PAW double counting = 61398.51084824 -59776.11295275
entropy T*S EENTRO = -0.00593549
eigenvalues EBANDS = -2134.64374919
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.62508891 eV
energy without entropy = -379.61915342 energy(sigma->0) = -379.62311042
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10044
total energy-change (2. order) : 0.5028021E+01 (-0.5847657E+00)
number of electron 674.0000009 magnetization 55.2355135
augmentation part 200.6361600 magnetization 40.3021970
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.357787 electrons x Angstroem
Tr[quadrupol] -14415.082555
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003745 eV
added-field ion interaction 15.817224 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27075E+01 rms(broyden)= 0.27074E+01
rms(prec ) = 0.34128E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6646
2.0564 0.5681 0.5681 0.5355 0.5355 0.1180 0.2710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.46577122
Ewald energy TEWEN = 352999.71319512
-Hartree energ DENC = -403184.25869740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.67791613
PAW double counting = 61837.33198613 -60220.89601700
entropy T*S EENTRO = -0.00715868
eigenvalues EBANDS = -2267.57469698
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.59706816 eV
energy without entropy = -374.58990948 energy(sigma->0) = -374.59468193
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10167
total energy-change (2. order) : 0.4596390E+01 (-0.2260592E+00)
number of electron 674.0000009 magnetization 54.0167792
augmentation part 201.1152200 magnetization 37.6662369
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.645148 electrons x Angstroem
Tr[quadrupol] -14408.235345
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012177 eV
added-field ion interaction 26.596112 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17701E+01 rms(broyden)= 0.17701E+01
rms(prec ) = 0.22859E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6457
2.0746 0.7120 0.7120 0.1180 0.4438 0.4438 0.2647 0.3965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.23622835
Ewald energy TEWEN = 352999.71319512
-Hartree energ DENC = -403030.10778725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.08372140
PAW double counting = 61533.67490039 -59914.72188657
entropy T*S EENTRO = -0.00421755
eigenvalues EBANDS = -2430.82546540
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -370.00067820 eV
energy without entropy = -369.99646065 energy(sigma->0) = -369.99927235
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10317
total energy-change (2. order) :-0.3311716E+01 (-0.1621189E+00)
number of electron 674.0000009 magnetization 52.1569101
augmentation part 201.0818077 magnetization 36.6972719
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.747682 electrons x Angstroem
Tr[quadrupol] -14402.666663
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016355 eV
added-field ion interaction 24.130610 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12629E+01 rms(broyden)= 0.12628E+01
rms(prec ) = 0.13353E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6488
2.0692 0.8565 0.8565 0.4745 0.4745 0.1180 0.3657 0.3657 0.2585
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.76654761
Ewald energy TEWEN = 352999.71319512
-Hartree energ DENC = -402937.38704453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.90913122
PAW double counting = 61592.90080250 -59974.52932999
entropy T*S EENTRO = -0.01055070
eigenvalues EBANDS = -2519.62577878
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.31239425 eV
energy without entropy = -373.30184355 energy(sigma->0) = -373.30887735
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10540
total energy-change (2. order) :-0.6906784E+01 (-0.1603505E+00)
number of electron 674.0000009 magnetization 50.3197077
augmentation part 200.9946099 magnetization 35.3702811
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.686434 electrons x Angstroem
Tr[quadrupol] -14400.484242
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013785 eV
added-field ion interaction 42.634617 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15776E+01 rms(broyden)= 0.15775E+01
rms(prec ) = 0.18759E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6586
1.9369 0.8719 0.8719 0.7177 0.7177 0.4365 0.4365 0.1180 0.2596 0.2198
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1396.27312455
Ewald energy TEWEN = 352999.71319512
-Hartree energ DENC = -402900.10679031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.47271009
PAW double counting = 61665.07260062 -60046.78984628
entropy T*S EENTRO = -0.01467295
eigenvalues EBANDS = -2577.79013222
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.21917807 eV
energy without entropy = -380.20450512 energy(sigma->0) = -380.21428709
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10735
total energy-change (2. order) :-0.2981921E+01 (-0.1861640E+00)
number of electron 674.0000009 magnetization 48.3671132
augmentation part 200.4580414 magnetization 32.7833079
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.398809 electrons x Angstroem
Tr[quadrupol] -14404.234139
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004653 eV
added-field ion interaction 27.149910 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11215E+01 rms(broyden)= 0.11215E+01
rms(prec ) = 0.13054E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6747
1.6965 1.1252 1.1252 0.7688 0.7688 0.6302 0.1180 0.3573 0.3573 0.2750
0.1998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.79754939
Ewald energy TEWEN = 352999.71319512
-Hartree energ DENC = -403010.36356080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.71681463
PAW double counting = 61587.82921796 -59966.79784385
entropy T*S EENTRO = -0.00619261
eigenvalues EBANDS = -2456.04091224
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.20109911 eV
energy without entropy = -383.19490649 energy(sigma->0) = -383.19903490
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10982
total energy-change (2. order) :-0.4491070E+01 (-0.1710726E+00)
number of electron 674.0000009 magnetization 45.8738478
augmentation part 200.0926080 magnetization 30.8935103
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.206574 electrons x Angstroem
Tr[quadrupol] -14407.093775
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001248 eV
added-field ion interaction 9.132320 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88656E+00 rms(broyden)= 0.88653E+00
rms(prec ) = 0.95425E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7100
1.8796 1.8796 1.0735 0.6917 0.6917 0.6983 0.3842 0.3842 0.1180 0.2764
0.2478 0.1949
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.78336376
Ewald energy TEWEN = 352999.71319512
-Hartree energ DENC = -403097.51955238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.56362803
PAW double counting = 61526.57902285 -59903.99588621
entropy T*S EENTRO = -0.00131878
eigenvalues EBANDS = -2353.76525531
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.69216960 eV
energy without entropy = -387.69085082 energy(sigma->0) = -387.69173001
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10669
total energy-change (2. order) :-0.4545353E+01 (-0.1068207E+00)
number of electron 674.0000009 magnetization 45.2942771
augmentation part 199.8020776 magnetization 29.8959943
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.164531 electrons x Angstroem
Tr[quadrupol] -14407.130372
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000792 eV
added-field ion interaction 5.310060 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88608E+00 rms(broyden)= 0.88492E+00
rms(prec ) = 0.10395E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6742
1.9114 1.9114 1.0933 0.6842 0.6842 0.6710 0.3939 0.3939 0.1180 0.2795
0.2174 0.2174 0.1896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.96156099
Ewald energy TEWEN = 352999.71319512
-Hartree energ DENC = -403103.45540197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.27035435
PAW double counting = 61518.64930842 -59896.52608165
entropy T*S EENTRO = -0.00461363
eigenvalues EBANDS = -2344.79647729
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.23752235 eV
energy without entropy = -392.23290872 energy(sigma->0) = -392.23598447
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10184
total energy-change (2. order) :-0.1793766E+00 (-0.2941093E-01)
number of electron 674.0000009 magnetization 42.6166284
augmentation part 200.2084063 magnetization 28.5643375
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.288041 electrons x Angstroem
Tr[quadrupol] -14405.620930
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002427 eV
added-field ion interaction 15.312056 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77236E+00 rms(broyden)= 0.77153E+00
rms(prec ) = 0.93213E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7022
2.1327 2.1327 0.7659 0.7659 0.8180 0.8180 0.4645 0.4645 0.1180 0.3681
0.3273 0.2686 0.1936 0.1936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.96192094
Ewald energy TEWEN = 352999.71319512
-Hartree energ DENC = -403059.41909692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.52375266
PAW double counting = 61475.37790916 -59853.36569303
entropy T*S EENTRO = -0.01223164
eigenvalues EBANDS = -2399.14728854
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.41689893 eV
energy without entropy = -392.40466729 energy(sigma->0) = -392.41282172
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11573
total energy-change (2. order) :-0.3826104E+01 (-0.8273518E-01)
number of electron 674.0000009 magnetization 40.5726240
augmentation part 200.3317777 magnetization 27.5985059
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.371824 electrons x Angstroem
Tr[quadrupol] -14405.049020
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004045 eV
added-field ion interaction 21.984699 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82407E+00 rms(broyden)= 0.82403E+00
rms(prec ) = 0.99898E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7159
2.1969 2.1969 0.9019 0.9019 0.7781 0.7781 0.5795 0.5795 0.3782 0.3782
0.1180 0.2796 0.2391 0.2391 0.1934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.63294638
Ewald energy TEWEN = 352999.71319512
-Hartree energ DENC = -403034.30601768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.61867492
PAW double counting = 61404.89983123 -59783.05660945
entropy T*S EENTRO = -0.01687422
eigenvalues EBANDS = -2431.67878302
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.24300341 eV
energy without entropy = -396.22612918 energy(sigma->0) = -396.23737867
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11149
total energy-change (2. order) :-0.2262497E+01 (-0.4433030E-01)
number of electron 674.0000009 magnetization 37.6490632
augmentation part 200.3522525 magnetization 25.4483668
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.411395 electrons x Angstroem
Tr[quadrupol] -14405.142410
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004951 eV
added-field ion interaction 24.324369 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77169E+00 rms(broyden)= 0.77168E+00
rms(prec ) = 0.91639E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7540
2.4413 2.2401 1.2253 1.2253 0.6988 0.6988 0.6624 0.6624 0.4112 0.4112
0.1180 0.2944 0.2944 0.2590 0.2270 0.1941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.97171038
Ewald energy TEWEN = 352999.71319512
-Hartree energ DENC = -403030.32250971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.93912695
PAW double counting = 61348.08075588 -59725.98715964
entropy T*S EENTRO = -0.01356844
eigenvalues EBANDS = -2438.83768468
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.50550083 eV
energy without entropy = -398.49193239 energy(sigma->0) = -398.50097802
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11949
total energy-change (2. order) :-0.2515508E+01 (-0.6895352E-01)
number of electron 674.0000009 magnetization 33.6429327
augmentation part 200.2910649 magnetization 22.4095000
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.361766 electrons x Angstroem
Tr[quadrupol] -14405.935178
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003829 eV
added-field ion interaction 20.310647 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76178E+00 rms(broyden)= 0.76177E+00
rms(prec ) = 0.90345E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8022
3.2894 2.1542 1.4015 1.4015 0.7160 0.7160 0.6980 0.6980 0.4131 0.4131
0.4071 0.1180 0.3013 0.2603 0.1945 0.2280 0.2280
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.95911075
Ewald energy TEWEN = 352999.71319512
-Hartree energ DENC = -403047.92790708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.17211095
PAW double counting = 61310.46316674 -59688.15609879
entropy T*S EENTRO = -0.00914670
eigenvalues EBANDS = -2418.18607363
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.02100932 eV
energy without entropy = -401.01186263 energy(sigma->0) = -401.01796042
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12637
total energy-change (2. order) :-0.2946292E+01 (-0.1066491E+00)
number of electron 674.0000009 magnetization 27.7365594
augmentation part 200.1471646 magnetization 17.9934327
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.202262 electrons x Angstroem
Tr[quadrupol] -14407.890083
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001197 eV
added-field ion interaction 11.355613 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69691E+00 rms(broyden)= 0.69690E+00
rms(prec ) = 0.81334E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9010
5.0385 2.2385 1.4821 1.4821 0.7318 0.7318 0.7378 0.7378 0.6522 0.3912
0.3912 0.1180 0.3238 0.2856 0.2433 0.2433 0.1948 0.1939
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.00670823
Ewald energy TEWEN = 352999.71319512
-Hartree energ DENC = -403088.95294403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.95683913
PAW double counting = 61257.61660649 -59634.94204448
entropy T*S EENTRO = -0.01831130
eigenvalues EBANDS = -2369.29798370
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.96730123 eV
energy without entropy = -403.94898993 energy(sigma->0) = -403.96119747
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13581
total energy-change (2. order) :-0.3938996E+01 (-0.1837320E+00)
number of electron 674.0000009 magnetization 25.3001831
augmentation part 200.0210021 magnetization 17.8776304
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.051281 electrons x Angstroem
Tr[quadrupol] -14410.713940
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000077 eV
added-field ion interaction -2.573039 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56069E+00 rms(broyden)= 0.56067E+00
rms(prec ) = 0.62503E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9048
5.6750 2.2236 1.5221 1.5221 0.7345 0.7345 0.7574 0.7574 0.5857 0.3802
0.3802 0.3783 0.1180 0.2725 0.2725 0.2567 0.2328 0.1940 0.1940
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.07917676
Ewald energy TEWEN = 352999.71319512
-Hartree energ DENC = -403133.80768939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.75375652
PAW double counting = 61124.66890399 -59501.25969169
entropy T*S EENTRO = -0.02431629
eigenvalues EBANDS = -2311.98026506
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.90629674 eV
energy without entropy = -407.88198044 energy(sigma->0) = -407.89819131
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11508
total energy-change (2. order) :-0.1512654E+01 (-0.2807259E-01)
number of electron 674.0000009 magnetization 24.5059061
augmentation part 199.9488609 magnetization 18.0999322
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.171945 electrons x Angstroem
Tr[quadrupol] -14411.982327
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000865 eV
added-field ion interaction -7.088382 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54721E+00 rms(broyden)= 0.54719E+00
rms(prec ) = 0.60579E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8646
5.7130 2.2235 1.5293 1.5293 0.7347 0.7347 0.7578 0.7578 0.5723 0.3758
0.3758 0.3722 0.1180 0.2623 0.2623 0.2606 0.2251 0.1966 0.1966 0.0935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.56304560
Ewald energy TEWEN = 352999.71319512
-Hartree energ DENC = -403152.26987583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.45032466
PAW double counting = 61084.42931076 -59460.88254322
entropy T*S EENTRO = -0.02625859
eigenvalues EBANDS = -2289.34678244
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.41895062 eV
energy without entropy = -409.39269204 energy(sigma->0) = -409.41019776
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10497
total energy-change (2. order) :-0.3026334E+00 (-0.3818853E-02)
number of electron 674.0000009 magnetization 25.5880792
augmentation part 199.7888065 magnetization 19.2567913
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.212242 electrons x Angstroem
Tr[quadrupol] -14412.406061
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001318 eV
added-field ion interaction -8.116377 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62986E+00 rms(broyden)= 0.62951E+00
rms(prec ) = 0.70927E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8764
5.8921 2.1119 1.4693 1.4693 0.7142 0.7355 0.7355 0.7254 0.7254 0.7128
0.4790 0.3988 0.3988 0.1180 0.2960 0.2960 0.2583 0.2414 0.2414 0.1907
0.1939
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.53459753
Ewald energy TEWEN = 352999.71319512
-Hartree energ DENC = -403157.37413114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.20855388
PAW double counting = 61077.02736378 -59453.49001302
entropy T*S EENTRO = -0.03200496
eigenvalues EBANDS = -2283.25977852
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.72158401 eV
energy without entropy = -409.68957906 energy(sigma->0) = -409.71091569
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10774
total energy-change (2. order) : 0.5261033E+00 (-0.6337336E-02)
number of electron 674.0000009 magnetization 25.5339221
augmentation part 199.2187422 magnetization 18.8162689
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.214213 electrons x Angstroem
Tr[quadrupol] -14412.455920
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001342 eV
added-field ion interaction -7.552612 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10099E+01 rms(broyden)= 0.10081E+01
rms(prec ) = 0.11903E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8376
5.8812 2.1144 1.4699 1.4699 0.7336 0.7357 0.7357 0.7186 0.7186 0.7253
0.4818 0.3992 0.3992 0.1180 0.2959 0.2959 0.2588 0.2418 0.2418 0.1939
0.1907 0.0073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.09833770
Ewald energy TEWEN = 352999.71319512
-Hartree energ DENC = -403165.27183175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.94860986
PAW double counting = 61105.10002330 -59481.73227795
entropy T*S EENTRO = -0.02872045
eigenvalues EBANDS = -2275.97344988
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.19548075 eV
energy without entropy = -409.16676029 energy(sigma->0) = -409.18590726
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10412
total energy-change (2. order) : 0.5864861E+00 (-0.2086417E-02)
number of electron 674.0000009 magnetization 25.9929314
augmentation part 199.2139136 magnetization 19.3108538
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.219835 electrons x Angstroem
Tr[quadrupol] -14412.553104
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001414 eV
added-field ion interaction -7.750821 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10102E+01 rms(broyden)= 0.10101E+01
rms(prec ) = 0.11926E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8244
5.7591 2.0928 1.4681 1.4681 1.0868 0.7359 0.7359 0.7430 0.7096 0.7096
0.4791 0.4002 0.4002 0.1180 0.2962 0.2962 0.2600 0.2439 0.2439 0.1940
0.1907 0.1643 0.1643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.90005731
Ewald energy TEWEN = 352999.71319512
-Hartree energ DENC = -403166.38452403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.52864316
PAW double counting = 61105.38802126 -59482.02746112
entropy T*S EENTRO = -0.02882801
eigenvalues EBANDS = -2274.64873164
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.60899464 eV
energy without entropy = -408.58016663 energy(sigma->0) = -408.59938530
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10472
total energy-change (2. order) : 0.4797263E+00 (-0.1272484E-02)
number of electron 674.0000009 magnetization 26.5638133
augmentation part 199.2124618 magnetization 19.6082777
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.193252 electrons x Angstroem
Tr[quadrupol] -14412.195341
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001093 eV
added-field ion interaction -7.966786 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10188E+01 rms(broyden)= 0.10187E+01
rms(prec ) = 0.12028E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8618
5.7309 2.0743 2.1045 1.4755 1.4755 0.7390 0.7390 0.7714 0.7714 0.5909
0.4835 0.4835 0.4769 0.3929 0.3929 0.1180 0.3000 0.3000 0.2523 0.2347
0.2347 0.1937 0.1897 0.1588
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.68441444
Ewald energy TEWEN = 352999.71319512
-Hartree energ DENC = -403161.88995007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.91213089
PAW double counting = 61118.21842786 -59494.95400621
entropy T*S EENTRO = -0.02583445
eigenvalues EBANDS = -2278.73827929
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.12926838 eV
energy without entropy = -408.10343393 energy(sigma->0) = -408.12065689
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11676
total energy-change (2. order) : 0.4717904E+00 (-0.3168469E-02)
number of electron 674.0000009 magnetization 27.3788576
augmentation part 199.6172295 magnetization 21.0178761
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.145287 electrons x Angstroem
Tr[quadrupol] -14411.513666
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000618 eV
added-field ion interaction -6.422927 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76849E+00 rms(broyden)= 0.76666E+00
rms(prec ) = 0.87351E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9107
6.0965 3.1573 2.1058 1.4984 1.4984 0.7523 0.7523 0.7510 0.7510 0.6860
0.6860 0.6191 0.3949 0.3949 0.4166 0.3354 0.1180 0.2641 0.2568 0.2451
0.2451 0.1950 0.1917 0.1775 0.1775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.22874791
Ewald energy TEWEN = 352999.71319512
-Hartree energ DENC = -403149.70309027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.30245295
PAW double counting = 61121.67101123 -59498.42410325
entropy T*S EENTRO = -0.02577570
eigenvalues EBANDS = -2292.37054926
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.65747795 eV
energy without entropy = -407.63170225 energy(sigma->0) = -407.64888605
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16170
total energy-change (2. order) : 0.2933208E-01 (-0.6904356E-01)
number of electron 674.0000009 magnetization 27.9485407
augmentation part 199.6231322 magnetization 20.7146306
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.164127 electrons x Angstroem
Tr[quadrupol] -14411.086128
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000788 eV
added-field ion interaction -6.276413 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74762E+00 rms(broyden)= 0.74753E+00
rms(prec ) = 0.86958E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9189
6.1336 3.8088 2.1162 1.4999 1.4999 0.8254 0.8254 0.7122 0.7122 0.7305
0.7305 0.6176 0.3990 0.3990 0.3646 0.3646 0.1180 0.2858 0.2754 0.2621
0.2621 0.2042 0.2042 0.1946 0.1885 0.1576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.37509149
Ewald energy TEWEN = 352999.71319512
-Hartree energ DENC = -403145.93579509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.77499052
PAW double counting = 61135.25110441 -59512.05230091
entropy T*S EENTRO = -0.02027852
eigenvalues EBANDS = -2296.68478621
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.62814587 eV
energy without entropy = -407.60786736 energy(sigma->0) = -407.62138637
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13262
total energy-change (2. order) : 0.2346337E+00 (-0.1215237E-01)
number of electron 674.0000009 magnetization 28.0037128
augmentation part 199.6102681 magnetization 20.3441099
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.192979 electrons x Angstroem
Tr[quadrupol] -14411.263404
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001090 eV
added-field ion interaction -6.803976 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74902E+00 rms(broyden)= 0.74901E+00
rms(prec ) = 0.86545E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9132
6.0875 4.3045 2.1218 1.4924 1.4924 0.8419 0.8419 0.7256 0.7256 0.7452
0.7452 0.5923 0.3902 0.3902 0.1180 0.3503 0.3156 0.3156 0.3094 0.3094
0.2546 0.2337 0.2337 0.1943 0.1908 0.1676 0.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.84722717
Ewald energy TEWEN = 352999.71319512
-Hartree energ DENC = -403153.45926992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.10451981
PAW double counting = 61142.95899041 -59519.72350067
entropy T*S EENTRO = -0.01681236
eigenvalues EBANDS = -2288.76849505
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.39351217 eV
energy without entropy = -407.37669981 energy(sigma->0) = -407.38790805
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10810
total energy-change (2. order) :-0.3170362E-01 (-0.1788810E-03)
number of electron 674.0000009 magnetization 27.7574141
augmentation part 199.6101909 magnetization 20.0673245
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.192823 electrons x Angstroem
Tr[quadrupol] -14411.256169
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001088 eV
added-field ion interaction -6.798469 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75019E+00 rms(broyden)= 0.75019E+00
rms(prec ) = 0.86630E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9127
6.0549 4.7524 2.1143 1.4796 1.4796 0.8317 0.8317 0.7410 0.7410 0.7678
0.7678 0.5763 0.4193 0.4193 0.3893 0.3893 0.4131 0.3311 0.1180 0.2661
0.2577 0.2517 0.2517 0.1952 0.1912 0.1861 0.1861 0.1509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.85273571
Ewald energy TEWEN = 352999.71319512
-Hartree energ DENC = -403153.53237262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.07536068
PAW double counting = 61143.38623906 -59520.14602912
entropy T*S EENTRO = -0.01664269
eigenvalues EBANDS = -2288.70833525
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.42521579 eV
energy without entropy = -407.40857310 energy(sigma->0) = -407.41966823
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10276
total energy-change (2. order) :-0.7771610E-01 (-0.2125011E-03)
number of electron 674.0000009 magnetization 27.7282502
augmentation part 199.6063831 magnetization 20.1729677
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.194419 electrons x Angstroem
Tr[quadrupol] -14411.295729
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001106 eV
added-field ion interaction -6.854738 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74788E+00 rms(broyden)= 0.74788E+00
rms(prec ) = 0.86473E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9567
6.0019 5.9093 2.1183 1.4530 1.4530 1.0294 1.0294 0.7388 0.7388 0.7918
0.7918 0.5764 0.5764 0.5954 0.4019 0.4019 0.3895 0.3895 0.1180 0.3065
0.2667 0.2502 0.2502 0.2421 0.2011 0.1933 0.1846 0.1846 0.1610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.79644901
Ewald energy TEWEN = 352999.71319512
-Hartree energ DENC = -403153.26215176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.98739950
PAW double counting = 61141.23933112 -59517.98747453
entropy T*S EENTRO = -0.01760655
eigenvalues EBANDS = -2288.92270712
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.50293189 eV
energy without entropy = -407.48532534 energy(sigma->0) = -407.49706304
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10709
total energy-change (2. order) : 0.2970970E-02 (-0.2114283E-04)
number of electron 674.0000009 magnetization 29.3160427
augmentation part 199.6061527 magnetization 21.7762089
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.194565 electrons x Angstroem
Tr[quadrupol] -14411.299505
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001107 eV
added-field ion interaction -6.859879 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74752E+00 rms(broyden)= 0.74752E+00
rms(prec ) = 0.86450E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9885
7.0258 5.9980 2.0979 1.4299 1.4299 1.2276 1.2276 0.7325 0.7325 0.8143
0.8143 0.6316 0.6316 0.6025 0.4094 0.4094 0.1180 0.3628 0.3628 0.3293
0.3293 0.2667 0.2569 0.2497 0.2497 0.1958 0.1920 0.1847 0.1847 0.1574
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.79130627
Ewald energy TEWEN = 352999.71319512
-Hartree energ DENC = -403153.24064061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.98887585
PAW double counting = 61141.16477658 -59517.91303646
entropy T*S EENTRO = -0.01769203
eigenvalues EBANDS = -2288.93737895
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.49996092 eV
energy without entropy = -407.48226889 energy(sigma->0) = -407.49406358
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17332
total energy-change (2. order) : 0.1411924E+00 (-0.3791934E-02)
number of electron 674.0000009 magnetization 27.2319052
augmentation part 199.6203214 magnetization 18.9176072
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.193469 electrons x Angstroem
Tr[quadrupol] -14411.079792
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001095 eV
added-field ion interaction -6.821251 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77534E+00 rms(broyden)= 0.77534E+00
rms(prec ) = 0.89450E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9451
6.0805 6.3281 2.0937 1.4337 1.4337 1.1640 1.1640 0.8255 0.8255 0.7337
0.7337 0.6039 0.6039 0.4003 0.6055 0.4085 0.4085 0.3830 0.3830 0.1180
0.3146 0.3146 0.2727 0.2536 0.2477 0.2477 0.1959 0.1923 0.1845 0.1845
0.1577
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.82994667
Ewald energy TEWEN = 352999.71319512
-Hartree energ DENC = -403155.34927369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.28142946
PAW double counting = 61151.72585005 -59528.53824002
entropy T*S EENTRO = -0.01384040
eigenvalues EBANDS = -2286.95846900
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.35876851 eV
energy without entropy = -407.34492810 energy(sigma->0) = -407.35415504
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17401
total energy-change (2. order) :-0.2285146E+00 (-0.4660835E-02)
number of electron 674.0000009 magnetization 21.5168668
augmentation part 199.6098570 magnetization 14.2189461
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.201752 electrons x Angstroem
Tr[quadrupol] -14411.386706
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001191 eV
added-field ion interaction -7.113268 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76647E+00 rms(broyden)= 0.76647E+00
rms(prec ) = 0.88692E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9232
6.1916 5.1666 2.0857 1.4162 1.4357 1.4357 1.1975 1.1975 0.8391 0.8391
0.7327 0.7327 0.6025 0.6025 0.6054 0.4113 0.4113 0.3747 0.3747 0.3321
0.3321 0.1180 0.2687 0.2544 0.2487 0.2487 0.1958 0.1919 0.1859 0.1859
0.1592 0.1697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.53783326
Ewald energy TEWEN = 352999.71319512
-Hartree energ DENC = -403153.85642070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.90069979
PAW double counting = 61139.28772666 -59516.08497208
entropy T*S EENTRO = -0.01874977
eigenvalues EBANDS = -2288.01722871
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.58728311 eV
energy without entropy = -407.56853334 energy(sigma->0) = -407.58103319
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) :-0.4195297E+00 (-0.2872977E-01)
number of electron 674.0000009 magnetization 27.7219428
augmentation part 199.5749055 magnetization 23.7885853
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.227889 electrons x Angstroem
Tr[quadrupol] -14412.159435
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001519 eV
added-field ion interaction -8.034790 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84162E+00 rms(broyden)= 0.84161E+00
rms(prec ) = 0.96151E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1112
10.6653 6.2980 2.0729 1.7237 1.7237 1.4557 1.4557 1.0117 1.0117 0.7291
0.7291 0.7523 0.7523 0.6143 0.5242 0.5242 0.4762 0.4762 0.4029 0.4029
0.1180 0.3339 0.2784 0.2784 0.2506 0.2506 0.2516 0.1845 0.1845 0.1963
0.1915 0.1915 0.1580
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.61598272
Ewald energy TEWEN = 352999.71319512
-Hartree energ DENC = -403150.18463488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.11508072
PAW double counting = 61110.39496172 -59487.22017236
entropy T*S EENTRO = -0.02285930
eigenvalues EBANDS = -2290.36899991
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.00681286 eV
energy without entropy = -407.98395355 energy(sigma->0) = -407.99919309
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) : 0.1408469E+00 (-0.2785438E-01)
number of electron 674.0000009 magnetization 28.9299159
augmentation part 199.6130144 magnetization 21.2470299
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.246480 electrons x Angstroem
Tr[quadrupol] -14411.913590
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001777 eV
added-field ion interaction -8.690286 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78358E+00 rms(broyden)= 0.78357E+00
rms(prec ) = 0.90737E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1996
12.6278 7.0731 2.1255 1.9047 1.9047 1.5563 1.5563 1.1331 1.1331 0.7298
0.7298 0.7649 0.7649 0.6397 0.6397 0.5634 0.4782 0.4782 0.3971 0.3971
0.3504 0.3374 0.1180 0.2703 0.2703 0.2502 0.2502 0.2472 0.1960 0.1925
0.1845 0.1845 0.1579 0.1784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.96022914
Ewald energy TEWEN = 352999.71319512
-Hartree energ DENC = -403162.42137163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.92710810
PAW double counting = 61138.53448209 -59515.45932223
entropy T*S EENTRO = -0.01722966
eigenvalues EBANDS = -2278.05369020
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.86596596 eV
energy without entropy = -407.84873629 energy(sigma->0) = -407.86022273
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) :-0.1849978E+01 (-0.3350033E-01)
number of electron 674.0000009 magnetization 32.7521878
augmentation part 199.6080435 magnetization 24.0661395
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.363082 electrons x Angstroem
Tr[quadrupol] -14412.864147
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003857 eV
added-field ion interaction -25.800996 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77837E+00 rms(broyden)= 0.77836E+00
rms(prec ) = 0.89229E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3103
15.9963 7.6401 2.2304 2.0201 2.0201 1.6842 1.6842 1.1766 1.1766 0.7294
0.7294 0.8240 0.8240 0.6135 0.6135 0.5744 0.4708 0.4708 0.4267 0.3965
0.3965 0.3486 0.1180 0.3117 0.2696 0.2696 0.2498 0.2498 0.2491 0.1960
0.1925 0.1846 0.1846 0.1580 0.1793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.84744012
Ewald energy TEWEN = 352999.71319512
-Hartree energ DENC = -403184.30008404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.71502555
PAW double counting = 61122.54499402 -59499.37106155
entropy T*S EENTRO = -0.00902733
eigenvalues EBANDS = -2239.80705965
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.71594444 eV
energy without entropy = -409.70691712 energy(sigma->0) = -409.71293533
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17918
total energy-change (2. order) :-0.1791151E+01 (-0.4170040E-01)
number of electron 674.0000009 magnetization 38.2954023
augmentation part 199.5780218 magnetization 28.6555534
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.627138 electrons x Angstroem
Tr[quadrupol] -14415.581383
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011506 eV
added-field ion interaction -23.982472 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93334E+00 rms(broyden)= 0.93333E+00
rms(prec ) = 0.10313E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3327
18.0376 7.4231 2.2686 2.0425 2.0425 1.6900 1.6900 1.2093 1.2093 0.7294
0.7294 0.8186 0.8186 0.6059 0.6059 0.5667 0.4544 0.4544 0.4410 0.3960
0.3960 0.3584 0.1180 0.3223 0.2691 0.2691 0.2502 0.2502 0.2503 0.1959
0.1924 0.1848 0.1848 0.1833 0.1578 0.1630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.65831399
Ewald energy TEWEN = 352999.71319512
-Hartree energ DENC = -403216.92413335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.96112182
PAW double counting = 61117.38521496 -59494.06246346
entropy T*S EENTRO = 0.00601614
eigenvalues EBANDS = -2210.19499350
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.50709497 eV
energy without entropy = -411.51311111 energy(sigma->0) = -411.50910035
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17918
total energy-change (2. order) : 0.3416431E+00 (-0.5793151E-01)
number of electron 674.0000009 magnetization 33.0070348
augmentation part 199.5021662 magnetization 22.8559930
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.700223 electrons x Angstroem
Tr[quadrupol] -14416.385782
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014344 eV
added-field ion interaction -16.331290 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12696E+01 rms(broyden)= 0.12696E+01
rms(prec ) = 0.13440E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2551
15.7007 7.8639 2.2486 2.0277 2.0277 1.7324 1.7324 1.1647 1.1647 0.8384
0.8384 0.7293 0.7293 0.5971 0.5971 0.6140 0.2047 0.4959 0.4471 0.4471
0.3989 0.3989 0.3537 0.1180 0.3255 0.2770 0.2770 0.2512 0.2512 0.2518
0.2392 0.1961 0.1925 0.1846 0.1846 0.1580 0.1784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.30665846
Ewald energy TEWEN = 352999.71319512
-Hartree energ DENC = -403230.89777786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.82947102
PAW double counting = 61152.42114626 -59529.19079488
entropy T*S EENTRO = -0.00407082
eigenvalues EBANDS = -2204.29391246
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.16545185 eV
energy without entropy = -411.16138102 energy(sigma->0) = -411.16409491
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17917
total energy-change (2. order) :-0.1298269E+01 (-0.7396944E-01)
number of electron 674.0000009 magnetization 33.0504019
augmentation part 199.5581076 magnetization 23.4360265
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.706662 electrons x Angstroem
Tr[quadrupol] -14417.293885
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014609 eV
added-field ion interaction -10.156203 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90996E+00 rms(broyden)= 0.90996E+00
rms(prec ) = 0.98992E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2419
15.5538 8.0338 2.2550 2.0149 2.0149 1.7536 1.7536 1.1795 1.1795 0.8501
0.8501 0.7289 0.7289 0.3757 0.6189 0.6189 0.6461 0.5106 0.4602 0.4602
0.3988 0.3988 0.4056 0.3502 0.1180 0.3186 0.2616 0.2616 0.2500 0.2500
0.2527 0.2451 0.1960 0.1925 0.1846 0.1846 0.1580 0.1789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.48148045
Ewald energy TEWEN = 352999.71319512
-Hartree energ DENC = -403229.77122197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.22730702
PAW double counting = 61106.70984326 -59483.24705423
entropy T*S EENTRO = 0.00823446
eigenvalues EBANDS = -2211.53613810
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.46372069 eV
energy without entropy = -412.47195515 energy(sigma->0) = -412.46646551
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17858
total energy-change (2. order) :-0.8009583E+00 (-0.1048088E-01)
number of electron 674.0000009 magnetization 29.6166583
augmentation part 199.1993418 magnetization 18.6966265
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.728283 electrons x Angstroem
Tr[quadrupol] -14417.068121
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015517 eV
added-field ion interaction -40.887960 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11455E+01 rms(broyden)= 0.11445E+01
rms(prec ) = 0.12679E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1999
13.4537 8.8160 2.0221 2.0221 2.1421 1.8087 1.8087 1.2299 1.2299 0.5241
0.8529 0.8529 0.7275 0.7275 0.7316 0.7316 0.5836 0.5836 0.4844 0.4844
0.4736 0.3986 0.3986 0.3767 0.1180 0.3130 0.3130 0.2671 0.2671 0.2502
0.2502 0.2478 0.2120 0.1960 0.1925 0.1846 0.1846 0.1580 0.1787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1312.74881600
Ewald energy TEWEN = 352999.71319512
-Hartree energ DENC = -403243.81126896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.57179384
PAW double counting = 61107.61920493 -59484.15222243
entropy T*S EENTRO = 0.00928240
eigenvalues EBANDS = -2166.91411324
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.26467903 eV
energy without entropy = -413.27396143 energy(sigma->0) = -413.26777317
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17918
total energy-change (2. order) :-0.5548999E-01 (-0.2385328E-01)
number of electron 674.0000009 magnetization 26.4209592
augmentation part 199.2252045 magnetization 16.0964278
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.692509 electrons x Angstroem
Tr[quadrupol] -14416.856481
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014030 eV
added-field ion interaction -51.276662 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99764E+00 rms(broyden)= 0.99757E+00
rms(prec ) = 0.11254E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1839
11.6659 10.1923 2.0216 2.0216 1.9749 1.9749 1.8665 1.2877 1.2877 0.9463
0.9463 0.5932 0.7295 0.7295 0.7410 0.7410 0.6173 0.6173 0.4818 0.4818
0.4842 0.4842 0.3983 0.3983 0.3386 0.3386 0.1180 0.2919 0.2670 0.2670
0.2508 0.2508 0.2481 0.2071 0.1960 0.1925 0.1846 0.1846 0.1580 0.1788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1302.36160099
Ewald energy TEWEN = 352999.71319512
-Hartree energ DENC = -403229.21581820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.88166331
PAW double counting = 61122.77540367 -59499.53259492
entropy T*S EENTRO = -0.00618115
eigenvalues EBANDS = -2170.24807116
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.32016902 eV
energy without entropy = -413.31398787 energy(sigma->0) = -413.31810864
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17884
total energy-change (2. order) : 0.1886050E+00 (-0.1475621E-01)
number of electron 674.0000009 magnetization 25.9377821
augmentation part 199.5900446 magnetization 17.4162321
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.646590 electrons x Angstroem
Tr[quadrupol] -14416.487280
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012231 eV
added-field ion interaction -53.664209 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64516E+00 rms(broyden)= 0.64400E+00
rms(prec ) = 0.71314E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1715
10.8473 11.0833 1.9845 1.9845 2.1160 2.1160 1.6931 1.2809 1.2809 0.9304
0.9304 0.6219 0.8265 0.8265 0.7304 0.7304 0.6243 0.6243 0.5082 0.5082
0.4716 0.4716 0.3990 0.3990 0.3803 0.3803 0.1180 0.3193 0.2673 0.2673
0.2618 0.2501 0.2501 0.2477 0.1846 0.1846 0.2058 0.1960 0.1925 0.1580
0.1788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1299.97585262
Ewald energy TEWEN = 352999.71319512
-Hartree energ DENC = -403202.62721860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.22393221
PAW double counting = 61119.75238591 -59496.73739245
entropy T*S EENTRO = -0.01346299
eigenvalues EBANDS = -2193.36948913
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.13156400 eV
energy without entropy = -413.11810101 energy(sigma->0) = -413.12707634
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17125
total energy-change (2. order) :-0.5051181E+00 (-0.2908143E-02)
number of electron 674.0000009 magnetization 22.1322627
augmentation part 199.6892431 magnetization 13.9454216
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.648151 electrons x Angstroem
Tr[quadrupol] -14416.586425
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012290 eV
added-field ion interaction -55.727576 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60153E+00 rms(broyden)= 0.60127E+00
rms(prec ) = 0.64772E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1588
12.2490 8.8901 2.0406 2.0406 2.1752 2.1752 1.7558 1.2498 1.2498 1.1572
1.1572 0.6581 0.8802 0.8802 0.7281 0.7281 0.6666 0.6666 0.5527 0.5207
0.5207 0.4852 0.4852 0.3984 0.3984 0.3767 0.1180 0.3183 0.3019 0.2748
0.2748 0.2498 0.2498 0.2492 0.2492 0.1846 0.1846 0.2040 0.1960 0.1925
0.1580 0.1788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1297.91242635
Ewald energy TEWEN = 352999.71319512
-Hartree energ DENC = -403198.76324727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.65084803
PAW double counting = 61115.75940346 -59492.82016369
entropy T*S EENTRO = -0.00795183
eigenvalues EBANDS = -2195.03182558
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.63668209 eV
energy without entropy = -413.62873026 energy(sigma->0) = -413.63403148
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17725
total energy-change (2. order) :-0.3476130E+00 (-0.4780845E-02)
number of electron 674.0000009 magnetization 16.6776872
augmentation part 199.6954639 magnetization 9.7743980
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.637894 electrons x Angstroem
Tr[quadrupol] -14416.958378
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011904 eV
added-field ion interaction -52.942476 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55440E+00 rms(broyden)= 0.55439E+00
rms(prec ) = 0.60111E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1522
13.6831 7.0559 2.2090 2.2090 2.2062 2.2062 1.8651 1.4602 1.4602 1.1327
1.1327 0.6726 0.8529 0.8529 0.7278 0.7278 0.7026 0.7026 0.5179 0.5179
0.4892 0.4892 0.5099 0.4434 0.3991 0.3991 0.1180 0.3291 0.3291 0.3143
0.2648 0.2648 0.2508 0.2508 0.2505 0.2482 0.1846 0.1846 0.2042 0.1960
0.1925 0.1580 0.1788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1300.69791268
Ewald energy TEWEN = 352999.71319512
-Hartree energ DENC = -403185.78523541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.80519217
PAW double counting = 61095.36294161 -59472.39351578
entropy T*S EENTRO = -0.01279117
eigenvalues EBANDS = -2210.32262765
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.98429512 eV
energy without entropy = -413.97150396 energy(sigma->0) = -413.98003140
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17896
total energy-change (2. order) : 0.1201261E+00 (-0.8000707E-02)
number of electron 674.0000009 magnetization 13.1965531
augmentation part 200.0503141 magnetization 8.5069836
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.598670 electrons x Angstroem
Tr[quadrupol] -14417.034612
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010485 eV
added-field ion interaction -47.900829 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53565E+00 rms(broyden)= 0.53314E+00
rms(prec ) = 0.55216E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1565
15.4572 5.7715 2.2954 2.2954 2.3857 2.3857 1.7686 1.4823 1.4823 1.1113
1.1113 0.6793 0.8228 0.8228 0.7273 0.7273 0.7441 0.7441 0.5351 0.5351
0.4926 0.4926 0.4322 0.4322 0.3967 0.3967 0.3939 0.3939 0.1180 0.3150
0.3035 0.2675 0.2675 0.2501 0.2501 0.2495 0.2495 0.1846 0.1846 0.2042
0.1960 0.1925 0.1580 0.1788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1305.74097860
Ewald energy TEWEN = 352999.71319512
-Hartree energ DENC = -403163.13925267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.36795749
PAW double counting = 61070.13216397 -59447.17388604
entropy T*S EENTRO = -0.02598111
eigenvalues EBANDS = -2237.42997773
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.86416906 eV
energy without entropy = -413.83818794 energy(sigma->0) = -413.85550869
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17757
total energy-change (2. order) :-0.2970462E+00 (-0.1127764E-01)
number of electron 674.0000009 magnetization 13.9419423
augmentation part 200.0500358 magnetization 11.2558335
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.568627 electrons x Angstroem
Tr[quadrupol] -14416.935397
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009459 eV
added-field ion interaction -43.800472 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53599E+00 rms(broyden)= 0.53589E+00
rms(prec ) = 0.54670E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0555
11.9981 4.9181 2.5840 2.5840 2.1497 2.1497 1.4680 1.4680 0.5071 0.7812
0.7812 0.7987 0.7987 0.7039 0.7039 0.4697 0.4697 0.5379 0.5379 0.5951
0.4997 0.4997 0.1750 0.1750 0.1391 0.3510 0.2343 0.2343 0.3189 0.1768
0.1811 0.1925 0.1940 0.2056 0.2994 0.2946 0.2851 0.2483 0.2554 0.2554
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1309.84236146
Ewald energy TEWEN = 352999.71319512
-Hartree energ DENC = -403145.61800998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.90900010
PAW double counting = 61057.76578867 -59434.94591625
entropy T*S EENTRO = -0.01545550
eigenvalues EBANDS = -2258.76281219
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.16121526 eV
energy without entropy = -414.14575976 energy(sigma->0) = -414.15606343
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17774
total energy-change (2. order) : 0.4139758E+00 (-0.1007875E-01)
number of electron 674.0000009 magnetization 10.8318769
augmentation part 200.1061910 magnetization 8.1177478
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.367668 electrons x Angstroem
Tr[quadrupol] -14415.022196
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003955 eV
added-field ion interaction -27.223905 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51834E+00 rms(broyden)= 0.51833E+00
rms(prec ) = 0.52192E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1297
14.8285 5.0159 2.6739 2.6739 2.1679 2.1679 1.4383 1.4383 0.4296 0.8843
0.8843 0.9066 0.8241 0.8241 0.6620 0.6620 0.6831 0.6004 0.5188 0.5188
0.4525 0.4525 0.3253 0.3253 0.1711 0.1711 0.3493 0.1538 0.3250 0.2874
0.2874 0.2831 0.1786 0.1982 0.1982 0.1935 0.1935 0.2105 0.2607 0.2475
0.2497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.42443251
Ewald energy TEWEN = 352999.71319512
-Hartree energ DENC = -403096.91986069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.12433682
PAW double counting = 61092.94292851 -59470.70010853
entropy T*S EENTRO = -0.01102703
eigenvalues EBANDS = -2323.27176952
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.74723950 eV
energy without entropy = -413.73621247 energy(sigma->0) = -413.74356383
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17729
total energy-change (2. order) :-0.3522923E+00 (-0.6522997E-02)
number of electron 674.0000009 magnetization 8.7501044
augmentation part 200.1422302 magnetization 7.1686797
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.352711 electrons x Angstroem
Tr[quadrupol] -14414.948210
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003640 eV
added-field ion interaction -25.064053 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46972E+00 rms(broyden)= 0.46972E+00
rms(prec ) = 0.47650E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1304
15.8155 4.6299 2.7486 2.7486 2.1726 2.1726 1.4578 1.4578 0.4345 0.8764
0.8764 0.8442 0.8442 0.9043 0.6946 0.6946 0.7230 0.4982 0.4982 0.5006
0.5006 0.4221 0.4221 0.4169 0.1245 0.1992 0.1992 0.3335 0.3335 0.1822
0.1822 0.3067 0.2973 0.1704 0.1791 0.1936 0.1936 0.2113 0.2590 0.2590
0.2486 0.2513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.58459953
Ewald energy TEWEN = 352999.71319512
-Hartree energ DENC = -403080.52206937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.57416938
PAW double counting = 61060.27747176 -59438.11616486
entropy T*S EENTRO = 0.00727136
eigenvalues EBANDS = -2341.56863801
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.09953176 eV
energy without entropy = -414.10680312 energy(sigma->0) = -414.10195555
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16178
total energy-change (2. order) :-0.4926808E-01 (-0.1482885E-02)
number of electron 674.0000009 magnetization 8.0739841
augmentation part 200.1591613 magnetization 6.8944642
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.333793 electrons x Angstroem
Tr[quadrupol] -14414.713601
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003260 eV
added-field ion interaction -23.719711 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38968E+00 rms(broyden)= 0.38968E+00
rms(prec ) = 0.39966E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1153
16.0515 4.6908 2.7881 2.7881 2.1723 2.1723 1.4674 1.4674 0.8668 0.8668
0.3497 0.8592 0.8592 0.9056 0.6947 0.6947 0.7298 0.5153 0.5153 0.5381
0.4455 0.4455 0.2008 0.2008 0.3368 0.3368 0.3473 0.1334 0.3272 0.1780
0.1780 0.3014 0.3014 0.1739 0.1795 0.1935 0.1935 0.2120 0.2760 0.2457
0.2457 0.2587 0.2545
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.92932165
Ewald energy TEWEN = 352999.71319512
-Hartree energ DENC = -403069.63588950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.42260609
PAW double counting = 61040.83624979 -59418.74167417
entropy T*S EENTRO = 0.01739583
eigenvalues EBANDS = -2353.64063797
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.14879984 eV
energy without entropy = -414.16619567 energy(sigma->0) = -414.15459845
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12663
total energy-change (2. order) : 0.3462073E-01 (-0.1404829E-03)
number of electron 674.0000009 magnetization 7.0345628
augmentation part 200.1639120 magnetization 5.9291269
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.327617 electrons x Angstroem
Tr[quadrupol] -14414.625210
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003140 eV
added-field ion interaction -23.280815 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35934E+00 rms(broyden)= 0.35934E+00
rms(prec ) = 0.37094E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1482
16.6898 4.5547 2.9349 2.9349 2.1454 2.1454 1.4299 1.4299 0.9596 0.9596
0.4420 0.9527 0.9527 0.9495 0.8256 0.8256 0.7259 0.6390 0.6390 0.5072
0.5072 0.5364 0.4594 0.4594 0.3408 0.3408 0.3494 0.3527 0.1708 0.1708
0.1500 0.3038 0.1784 0.1927 0.1927 0.1973 0.1973 0.2636 0.2636 0.2830
0.2249 0.2465 0.2465 0.2519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.36833709
Ewald energy TEWEN = 352999.71319512
-Hartree energ DENC = -403066.07269562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.43837150
PAW double counting = 61035.66817032 -59413.59784869
entropy T*S EENTRO = 0.01899817
eigenvalues EBANDS = -2357.60134031
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.11417911 eV
energy without entropy = -414.13317728 energy(sigma->0) = -414.12051183
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16339
total energy-change (2. order) :-0.2918618E+00 (-0.1405005E-02)
number of electron 674.0000009 magnetization 3.0574613
augmentation part 200.1827065 magnetization 2.0507126
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.313731 electrons x Angstroem
Tr[quadrupol] -14414.240402
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002880 eV
added-field ion interaction -22.294102 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30886E+00 rms(broyden)= 0.30886E+00
rms(prec ) = 0.32610E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9561
8.8060 4.6957 2.1928 2.1928 2.1333 1.8072 0.8208 1.1378 1.1378 1.1356
1.1356 0.7857 0.7857 0.7692 0.5846 0.5846 0.5625 0.5625 0.5723 0.5723
0.4284 0.4284 0.1246 0.3837 0.1547 0.3186 0.3186 0.1704 0.1782 0.1966
0.2003 0.2105 0.2988 0.2988 0.2984 0.2414 0.2414 0.2690 0.2542 0.2542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.35531050
Ewald energy TEWEN = 352999.71319512
-Hartree energ DENC = -403053.91309508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.11341329
PAW double counting = 61032.07143454 -59410.14827330
entropy T*S EENTRO = 0.01852576
eigenvalues EBANDS = -2370.56718506
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.40604093 eV
energy without entropy = -414.42456669 energy(sigma->0) = -414.41221618
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17871
total energy-change (2. order) :-0.3076996E+00 (-0.6662348E-02)
number of electron 674.0000009 magnetization 1.4545192
augmentation part 200.2159088 magnetization 1.0339404
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.265130 electrons x Angstroem
Tr[quadrupol] -14413.192604
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002056 eV
added-field ion interaction -18.049425 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17501E+00 rms(broyden)= 0.17500E+00
rms(prec ) = 0.19800E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9785
9.7779 4.9892 2.1650 2.1650 2.3892 0.7687 1.4678 1.2285 1.2285 1.2679
1.2679 0.7818 0.7818 0.7166 0.7166 0.5697 0.5697 0.5422 0.5422 0.5428
0.4524 0.4524 0.4195 0.1248 0.1483 0.3184 0.3184 0.3111 0.3111 0.2929
0.2929 0.1725 0.1779 0.1953 0.2024 0.2106 0.2393 0.2393 0.2625 0.2479
0.2479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.60081055
Ewald energy TEWEN = 352999.71319512
-Hartree energ DENC = -403022.87178243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.67113010
PAW double counting = 61013.17712435 -59391.54212772
entropy T*S EENTRO = 0.00240738
eigenvalues EBANDS = -2405.41513119
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.71374053 eV
energy without entropy = -414.71614791 energy(sigma->0) = -414.71454299
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16274
total energy-change (2. order) :-0.9007394E-01 (-0.1022919E-02)
number of electron 674.0000009 magnetization -0.0107902
augmentation part 200.2272771 magnetization -0.0931529
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.256998 electrons x Angstroem
Tr[quadrupol] -14412.861403
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001932 eV
added-field ion interaction -17.495811 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15643E+00 rms(broyden)= 0.15643E+00
rms(prec ) = 0.17583E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9954
10.7244 5.0486 2.1575 2.1575 2.3685 1.4792 1.3909 1.3909 1.2828 1.2828
0.7507 0.7710 0.7710 0.7136 0.7136 0.5723 0.5723 0.5346 0.5346 0.5391
0.4550 0.4550 0.4351 0.1404 0.1404 0.3557 0.3557 0.3206 0.3206 0.2972
0.2972 0.1761 0.1766 0.2486 0.2486 0.1940 0.2123 0.2065 0.2616 0.2525
0.2525 0.2494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.15454942
Ewald energy TEWEN = 352999.71319512
-Hartree energ DENC = -403011.15978539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.55218355
PAW double counting = 61014.72221704 -59393.16276469
entropy T*S EENTRO = -0.00013601
eigenvalues EBANDS = -2417.57390681
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.80381446 eV
energy without entropy = -414.80367846 energy(sigma->0) = -414.80376913
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15685
total energy-change (2. order) :-0.3838377E-01 (-0.8061592E-03)
number of electron 674.0000009 magnetization -1.5437827
augmentation part 200.2326283 magnetization -1.2795358
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.249638 electrons x Angstroem
Tr[quadrupol] -14412.554603
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001823 eV
added-field ion interaction -16.249897 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16359E+00 rms(broyden)= 0.16359E+00
rms(prec ) = 0.18355E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0135
11.5060 5.1289 2.1214 2.1214 1.9676 1.9676 1.5156 1.5156 1.2614 1.2614
0.7514 0.7881 0.7881 0.6249 0.6249 0.6847 0.6847 0.5667 0.5667 0.5306
0.5306 0.5394 0.4151 0.4151 0.3990 0.1424 0.1424 0.3131 0.3131 0.3087
0.3087 0.3064 0.1744 0.1778 0.1961 0.2059 0.2059 0.2413 0.2413 0.2669
0.2669 0.2468 0.2468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.40057186
Ewald energy TEWEN = 352999.71319512
-Hartree energ DENC = -403001.08331512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.49607205
PAW double counting = 61015.25595964 -59393.73131737
entropy T*S EENTRO = 0.00136831
eigenvalues EBANDS = -2428.84536605
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.84219824 eV
energy without entropy = -414.84356655 energy(sigma->0) = -414.84265434
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16303
total energy-change (2. order) :-0.1777804E-01 (-0.1179669E-02)
number of electron 674.0000009 magnetization -1.4985312
augmentation part 200.2315770 magnetization -0.9024290
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.236094 electrons x Angstroem
Tr[quadrupol] -14412.000415
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001631 eV
added-field ion interaction -15.368294 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16926E+00 rms(broyden)= 0.16926E+00
rms(prec ) = 0.18466E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0394
12.3179 5.2094 2.1279 2.1279 2.0700 2.0700 1.2951 1.2951 1.4039 1.4039
0.7176 0.9923 0.9923 0.7939 0.7939 0.7343 0.7343 0.5624 0.5624 0.4887
0.4887 0.4980 0.4980 0.4623 0.4623 0.1176 0.1568 0.3401 0.3401 0.3126
0.3126 0.3004 0.3004 0.1723 0.1783 0.1956 0.2073 0.2073 0.2380 0.2380
0.2613 0.2613 0.2477 0.2461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.28236809
Ewald energy TEWEN = 352999.71319512
-Hartree energ DENC = -402988.85590619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.44398437
PAW double counting = 61019.56657249 -59398.07487729
entropy T*S EENTRO = 0.00676083
eigenvalues EBANDS = -2441.89270701
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.85997628 eV
energy without entropy = -414.86673711 energy(sigma->0) = -414.86222989
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15936
total energy-change (2. order) :-0.2402574E+00 (-0.1048521E-02)
number of electron 674.0000009 magnetization -1.2053288
augmentation part 200.2103031 magnetization -0.6250782
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.241514 electrons x Angstroem
Tr[quadrupol] -14411.514373
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001706 eV
added-field ion interaction -15.721092 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12508E+00 rms(broyden)= 0.12508E+00
rms(prec ) = 0.13415E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0247
9.8700 6.9385 2.0930 2.0930 1.9692 1.9692 1.1730 1.1730 0.5487 1.0597
0.9627 0.9627 0.7649 0.7193 0.7193 0.6398 0.4673 0.4673 0.5436 0.5436
0.4472 0.4183 0.4183 0.0936 0.3681 0.3211 0.3211 0.1774 0.1774 0.3025
0.2937 0.1691 0.1810 0.1905 0.2048 0.2143 0.2717 0.2465 0.2465 0.2492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.92949390
Ewald energy TEWEN = 352999.71319512
-Hartree energ DENC = -402983.00597996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.16676686
PAW double counting = 61034.66808499 -59413.14176386
entropy T*S EENTRO = 0.00614412
eigenvalues EBANDS = -2447.38680814
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.10023366 eV
energy without entropy = -415.10637778 energy(sigma->0) = -415.10228170
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14054
total energy-change (2. order) :-0.1704697E+00 (-0.2820244E-03)
number of electron 674.0000009 magnetization -0.9830805
augmentation part 200.1955043 magnetization -0.4762060
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.246228 electrons x Angstroem
Tr[quadrupol] -14411.344889
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001774 eV
added-field ion interaction -16.027943 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10093E+00 rms(broyden)= 0.10093E+00
rms(prec ) = 0.10914E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0107
9.7681 6.9313 2.2846 1.9687 1.9687 1.4586 1.4586 1.1953 1.1953 0.5758
0.9407 0.9407 0.7271 0.7271 0.7381 0.7381 0.4816 0.4816 0.5724 0.5724
0.4791 0.4287 0.4287 0.0945 0.3609 0.3609 0.3189 0.3189 0.1802 0.1802
0.1691 0.3028 0.1811 0.1911 0.2049 0.2115 0.2855 0.2749 0.2495 0.2467
0.2467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.62257536
Ewald energy TEWEN = 352999.71319512
-Hartree energ DENC = -402982.52172209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.98325982
PAW double counting = 61039.21894810 -59417.62404897
entropy T*S EENTRO = 0.00428046
eigenvalues EBANDS = -2447.61782451
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.27070339 eV
energy without entropy = -415.27498385 energy(sigma->0) = -415.27213021
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11832
total energy-change (2. order) :-0.4727049E-01 (-0.8751097E-04)
number of electron 674.0000009 magnetization 0.6310819
augmentation part 200.1893171 magnetization 1.0789265
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.249153 electrons x Angstroem
Tr[quadrupol] -14411.355969
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001816 eV
added-field ion interaction -16.218357 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93163E-01 rms(broyden)= 0.93163E-01
rms(prec ) = 0.10199E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9952
8.1482 7.0580 2.5414 2.0505 2.0505 1.9074 1.9074 0.6635 1.1427 1.1427
0.9406 0.9406 0.8468 0.7366 0.7366 0.6710 0.6710 0.5712 0.5712 0.4670
0.4670 0.4427 0.4427 0.0942 0.3604 0.3604 0.3277 0.3277 0.3096 0.3096
0.1697 0.1913 0.1913 0.1811 0.1939 0.1939 0.2045 0.2735 0.2583 0.2436
0.2436 0.2489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.43211913
Ewald energy TEWEN = 352999.71319512
-Hartree energ DENC = -402983.93415148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.92921212
PAW double counting = 61038.76584570 -59417.13823635
entropy T*S EENTRO = 0.00317390
eigenvalues EBANDS = -2446.03976533
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.31797389 eV
energy without entropy = -415.32114779 energy(sigma->0) = -415.31903185
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16014
total energy-change (2. order) :-0.8786879E-01 (-0.9474090E-03)
number of electron 674.0000009 magnetization 0.8053772
augmentation part 200.1630336 magnetization 0.8580906
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.270332 electrons x Angstroem
Tr[quadrupol] -14411.322826
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002138 eV
added-field ion interaction -16.790410 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68131E-01 rms(broyden)= 0.68127E-01
rms(prec ) = 0.75259E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0051
8.5310 7.0586 2.6703 2.0814 2.0814 1.9287 1.9287 0.6360 1.2117 1.1365
1.1365 1.0429 1.0429 0.7194 0.7194 0.6666 0.6666 0.5627 0.5627 0.4634
0.4634 0.4300 0.4300 0.3881 0.3881 0.1003 0.3472 0.3472 0.3126 0.3126
0.2971 0.1772 0.1772 0.1645 0.1813 0.1877 0.2762 0.2045 0.2154 0.2332
0.2446 0.2446 0.2505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.85974432
Ewald energy TEWEN = 352999.71319512
-Hartree energ DENC = -402989.57206166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.82359181
PAW double counting = 61043.72693574 -59421.98472405
entropy T*S EENTRO = -0.00130542
eigenvalues EBANDS = -2439.92185184
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.40584268 eV
energy without entropy = -415.40453726 energy(sigma->0) = -415.40540754
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13500
total energy-change (2. order) :-0.1951528E-02 (-0.2095535E-03)
number of electron 674.0000009 magnetization 0.0281155
augmentation part 200.1596479 magnetization 0.0066117
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.281644 electrons x Angstroem
Tr[quadrupol] -14411.238588
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002321 eV
added-field ion interaction -17.492958 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62223E-01 rms(broyden)= 0.62222E-01
rms(prec ) = 0.68638E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0194
8.4275 7.0802 3.0548 2.1255 2.1255 1.9421 1.9421 1.7260 0.6759 1.1371
1.1371 1.0762 1.0762 0.7221 0.7221 0.7033 0.7033 0.5749 0.5749 0.4518
0.4518 0.5794 0.4483 0.4483 0.0980 0.3650 0.3650 0.3490 0.1719 0.1719
0.3196 0.3108 0.3108 0.2976 0.1695 0.1811 0.1888 0.2018 0.2140 0.2196
0.2747 0.2419 0.2466 0.2515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.15701390
Ewald energy TEWEN = 352999.71319512
-Hartree energ DENC = -402989.37776589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.79756877
PAW double counting = 61038.77820537 -59416.99624658
entropy T*S EENTRO = -0.00130451
eigenvalues EBANDS = -2439.42909371
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.40779420 eV
energy without entropy = -415.40648970 energy(sigma->0) = -415.40735937
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15042
total energy-change (2. order) :-0.3365883E-01 (-0.5317577E-03)
number of electron 674.0000009 magnetization 0.1507046
augmentation part 200.1666153 magnetization 0.2542512
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.293870 electrons x Angstroem
Tr[quadrupol] -14411.136301
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002527 eV
added-field ion interaction -16.498745 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67280E-01 rms(broyden)= 0.67279E-01
rms(prec ) = 0.73138E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0114
9.5151 4.0932 4.0932 1.8684 1.8684 1.8128 1.6648 1.6648 0.4037 0.9303
0.9303 1.0011 0.8162 0.8162 0.7018 0.7018 0.4738 0.4738 0.5489 0.5489
0.5461 0.4302 0.4302 0.0993 0.3716 0.3243 0.3243 0.3214 0.1640 0.1935
0.1935 0.1823 0.1890 0.2014 0.3036 0.2644 0.2644 0.2402 0.2402 0.2432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.15102083
Ewald energy TEWEN = 352999.71319512
-Hartree energ DENC = -402985.09786332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.71721930
PAW double counting = 61025.77887792 -59403.99133661
entropy T*S EENTRO = -0.00085889
eigenvalues EBANDS = -2444.66234070
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.44145304 eV
energy without entropy = -415.44059415 energy(sigma->0) = -415.44116674
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14051
total energy-change (2. order) :-0.4638389E-01 (-0.3250165E-03)
number of electron 674.0000009 magnetization -0.0773102
augmentation part 200.1553953 magnetization -0.0220002
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.307627 electrons x Angstroem
Tr[quadrupol] -14411.053234
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002769 eV
added-field ion interaction -14.517571 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52799E-01 rms(broyden)= 0.52798E-01
rms(prec ) = 0.57643E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0179
9.0876 5.2165 3.9629 1.6957 1.6957 1.8411 1.8411 1.8227 1.1279 0.3981
0.9189 0.9189 0.8551 0.8551 0.7026 0.7026 0.4833 0.4833 0.5750 0.5750
0.5301 0.5301 0.3999 0.3999 0.1127 0.3824 0.1615 0.1884 0.1884 0.1821
0.1955 0.1955 0.3323 0.3117 0.3117 0.3076 0.2650 0.2650 0.2305 0.2393
0.2466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.13195287
Ewald energy TEWEN = 352999.71319512
-Hartree energ DENC = -402984.62531078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.65475560
PAW double counting = 61029.32415840 -59407.50836552
entropy T*S EENTRO = -0.00113931
eigenvalues EBANDS = -2447.12771662
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.48783693 eV
energy without entropy = -415.48669762 energy(sigma->0) = -415.48745716
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12676
total energy-change (2. order) :-0.3899557E-01 (-0.1204390E-03)
number of electron 674.0000009 magnetization -0.6299738
augmentation part 200.1513997 magnetization -0.5457861
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.316485 electrons x Angstroem
Tr[quadrupol] -14411.031292
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002930 eV
added-field ion interaction -13.991314 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50862E-01 rms(broyden)= 0.50862E-01
rms(prec ) = 0.54953E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0355
8.4449 6.9875 3.4096 2.0133 1.7498 1.7498 1.8059 1.8059 1.5541 0.9282
0.9282 0.3717 0.8436 0.8436 0.7088 0.7088 0.6447 0.6447 0.4996 0.4996
0.5814 0.5463 0.4310 0.4310 0.1123 0.3714 0.1577 0.1796 0.1796 0.1803
0.1974 0.1974 0.3446 0.3165 0.3165 0.3064 0.2233 0.2660 0.2660 0.2456
0.2456 0.2509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.65804825
Ewald energy TEWEN = 352999.71319512
-Hartree energ DENC = -402984.65384888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.60546317
PAW double counting = 61029.31607063 -59407.49064549
entropy T*S EENTRO = -0.00112193
eigenvalues EBANDS = -2447.62462667
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.52683250 eV
energy without entropy = -415.52571057 energy(sigma->0) = -415.52645852
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12692
total energy-change (2. order) :-0.5338674E-01 (-0.1502018E-03)
number of electron 674.0000009 magnetization -0.5680139
augmentation part 200.1523032 magnetization -0.3691703
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.335414 electrons x Angstroem
Tr[quadrupol] -14410.374249
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003291 eV
added-field ion interaction -27.837956 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55153E-01 rms(broyden)= 0.55153E-01
rms(prec ) = 0.58320E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0614
8.5899 8.1623 3.4460 2.1502 1.7164 1.7164 1.8182 1.8182 1.8424 0.9410
0.9410 0.3704 0.7934 0.7934 0.7208 0.7208 0.7440 0.6259 0.6259 0.5027
0.5027 0.5110 0.5110 0.3971 0.3971 0.1128 0.3727 0.3375 0.3169 0.3169
0.1502 0.3064 0.1784 0.1784 0.2661 0.2661 0.1741 0.2409 0.2409 0.2355
0.1857 0.2075 0.1954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.81104479
Ewald energy TEWEN = 352999.71319512
-Hartree energ DENC = -402984.68583681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.54277161
PAW double counting = 61030.68566985 -59408.89349221
entropy T*S EENTRO = -0.00045447
eigenvalues EBANDS = -2433.70375043
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.58021924 eV
energy without entropy = -415.57976477 energy(sigma->0) = -415.58006775
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12924
total energy-change (2. order) :-0.6404840E-01 (-0.2093136E-03)
number of electron 674.0000009 magnetization -0.2437085
augmentation part 200.1476784 magnetization -0.0698524
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.358481 electrons x Angstroem
Tr[quadrupol] -14410.057234
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003760 eV
added-field ion interaction -35.100304 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39388E-01 rms(broyden)= 0.39387E-01
rms(prec ) = 0.42594E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0833
9.3451 8.4594 3.2506 2.6060 1.9690 1.8098 1.8098 1.6191 1.6191 0.4509
0.9522 0.9522 0.8240 0.8240 0.8184 0.7210 0.7210 0.6828 0.5062 0.5062
0.6077 0.6077 0.5498 0.4076 0.4076 0.1125 0.3901 0.1550 0.1688 0.1786
0.1786 0.1805 0.2008 0.2008 0.3490 0.3319 0.3173 0.3173 0.3031 0.2672
0.2672 0.2353 0.2409 0.2409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.54822883
Ewald energy TEWEN = 352999.71319512
-Hartree energ DENC = -402986.51563428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.47551336
PAW double counting = 61034.68845157 -59412.91306243
entropy T*S EENTRO = -0.00072843
eigenvalues EBANDS = -2424.59086468
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.64426764 eV
energy without entropy = -415.64353921 energy(sigma->0) = -415.64402483
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12300
total energy-change (2. order) :-0.4517777E-01 (-0.1196488E-03)
number of electron 674.0000009 magnetization 0.0177581
augmentation part 200.1452838 magnetization 0.1087379
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 -0.378137 electrons x Angstroem
Tr[quadrupol] -14410.023384
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004183 eV
added-field ion interaction -39.281328 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28068E-01 rms(broyden)= 0.28067E-01
rms(prec ) = 0.31504E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9235
9.7261 3.6152 1.7416 1.7416 1.7394 1.7394 1.6580 1.1174 1.1174 0.6849
0.6849 0.9534 0.6664 0.6664 0.7412 0.7412 0.5670 0.5670 0.5661 0.5661
0.4062 0.4062 0.3422 0.3422 0.3610 0.1476 0.1672 0.1773 0.1823 0.1823
0.3313 0.2184 0.2184 0.2338 0.2338 0.3110 0.2980 0.2389 0.2772 0.2643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1314.36678166
Ewald energy TEWEN = 352999.71319512
-Hartree energ DENC = -402990.79850206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.42766987
PAW double counting = 61035.86907767 -59414.09876746
entropy T*S EENTRO = -0.00049633
eigenvalues EBANDS = -2416.11903718
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.68944541 eV
energy without entropy = -415.68894908 energy(sigma->0) = -415.68927997
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11360
total energy-change (2. order) :-0.1783000E-01 (-0.5738043E-04)
number of electron 674.0000009 magnetization 0.0954449
augmentation part 200.1480589 magnetization 0.1214681
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 -0.389955 electrons x Angstroem
Tr[quadrupol] -14410.051778
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004449 eV
added-field ion interaction -40.508994 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28077E-01 rms(broyden)= 0.28068E-01
rms(prec ) = 0.32369E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9430
9.9480 4.1933 1.7058 1.7058 1.8514 1.8514 1.6558 1.1909 1.1909 1.0643
0.6594 0.6594 0.6783 0.6783 0.7951 0.7260 0.7260 0.6021 0.6021 0.4453
0.4453 0.4451 0.3316 0.3316 0.3710 0.3620 0.1476 0.1476 0.3312 0.1695
0.3106 0.1810 0.1956 0.2176 0.2176 0.2290 0.2290 0.2798 0.2798 0.2614
0.2484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1313.13884935
Ewald energy TEWEN = 352999.71319512
-Hartree energ DENC = -402993.58342782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.40959851
PAW double counting = 61035.83758467 -59414.05733323
entropy T*S EENTRO = 0.00123394
eigenvalues EBANDS = -2412.11760926
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.70727541 eV
energy without entropy = -415.70850935 energy(sigma->0) = -415.70768673
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10907
total energy-change (2. order) :-0.7565020E-02 (-0.3156374E-04)
number of electron 674.0000009 magnetization 0.1550690
augmentation part 200.1514872 magnetization 0.1424236
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.400817 electrons x Angstroem
Tr[quadrupol] -14410.127650
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004700 eV
added-field ion interaction -40.441461 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30768E-01 rms(broyden)= 0.30755E-01
rms(prec ) = 0.35837E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9767
10.8023 4.6352 2.4634 1.6487 1.6487 1.7421 1.4336 1.4336 1.2501 1.1347
0.6677 0.6677 0.7114 0.7114 0.7922 0.7555 0.7555 0.5987 0.5987 0.5034
0.5034 0.0765 0.4194 0.4194 0.3805 0.3181 0.3181 0.1600 0.1695 0.1819
0.1969 0.2133 0.2133 0.3357 0.3237 0.3108 0.2932 0.2757 0.2308 0.2308
0.2498 0.2467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1313.20613106
Ewald energy TEWEN = 352999.71319512
-Hartree energ DENC = -402995.71382437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.39789148
PAW double counting = 61035.51214606 -59413.72574026
entropy T*S EENTRO = 0.00330755
eigenvalues EBANDS = -2410.05858038
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.71484043 eV
energy without entropy = -415.71814798 energy(sigma->0) = -415.71594295
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10450
total energy-change (2. order) :-0.3082700E-02 (-0.2560761E-04)
number of electron 674.0000009 magnetization 0.0509619
augmentation part 200.0946403 magnetization -0.0937453
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.409999 electrons x Angstroem
Tr[quadrupol] -14410.251769
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004918 eV
added-field ion interaction -40.144614 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52465E-01 rms(broyden)= 0.52012E-01
rms(prec ) = 0.55861E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9874
10.7341 4.6712 3.1661 1.8270 1.8270 1.7482 1.3448 1.3448 1.1736 1.1736
0.6533 0.6533 1.0554 0.7051 0.7051 0.7966 0.7095 0.7095 0.4944 0.4944
0.5243 0.5243 0.0337 0.4415 0.4030 0.3590 0.3393 0.3393 0.3134 0.3134
0.1678 0.1678 0.1682 0.1786 0.2044 0.2044 0.2044 0.2306 0.2690 0.2479
0.2481 0.2979 0.2918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1313.50276044
Ewald energy TEWEN = 352999.71319512
-Hartree energ DENC = -402998.19995375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.39266805
PAW double counting = 61033.98784067 -59412.19287215
entropy T*S EENTRO = -0.00031573
eigenvalues EBANDS = -2407.87187909
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.71792313 eV
energy without entropy = -415.71760741 energy(sigma->0) = -415.71781789
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10733
total energy-change (2. order) : 0.8718810E-03 (-0.3145865E-04)
number of electron 674.0000009 magnetization 0.1233148
augmentation part 200.1083610 magnetization 0.0147648
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.408391 electrons x Angstroem
Tr[quadrupol] -14410.286369
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004879 eV
added-field ion interaction -39.987157 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34757E-01 rms(broyden)= 0.34755E-01
rms(prec ) = 0.36398E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9886
10.8393 5.0011 3.2600 1.7968 1.7968 1.7487 1.3593 1.3593 1.2405 1.2405
1.1096 0.5836 0.5836 0.7138 0.7138 0.7967 0.7256 0.7256 0.5906 0.5134
0.5134 0.4542 0.4542 0.0422 0.4012 0.3743 0.3743 0.1420 0.3281 0.3281
0.3310 0.3108 0.3108 0.1755 0.1755 0.1751 0.1975 0.1975 0.2881 0.2688
0.2299 0.2299 0.2480 0.2480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1313.66025608
Ewald energy TEWEN = 352999.71319512
-Hartree energ DENC = -402998.31637395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.39566577
PAW double counting = 61032.47759739 -59410.68275462
entropy T*S EENTRO = 0.00001527
eigenvalues EBANDS = -2407.91528563
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.71705125 eV
energy without entropy = -415.71706653 energy(sigma->0) = -415.71705634
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 75) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7696
total energy-change (2. order) : 0.2246959E-03 (-0.3853713E-05)
number of electron 674.0000009 magnetization 0.2265138
augmentation part 200.1115243 magnetization 0.1095843
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.410513 electrons x Angstroem
Tr[quadrupol] -14410.312102
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004930 eV
added-field ion interaction -40.194888 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30747E-01 rms(broyden)= 0.30744E-01
rms(prec ) = 0.32022E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9891
9.3696 5.5707 3.0203 1.7141 1.7141 1.5128 1.4164 1.4164 1.0692 1.0692
0.5254 0.5254 0.8893 0.6405 0.6405 0.7843 0.7843 0.6477 0.0454 0.5329
0.5329 0.1343 0.3973 0.3973 0.1688 0.1768 0.1998 0.1998 0.1991 0.3532
0.3532 0.3210 0.3210 0.3125 0.3125 0.2923 0.2665 0.2429 0.2451 0.2493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1313.45247422
Ewald energy TEWEN = 352999.71319512
-Hartree energ DENC = -402999.20445578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.39944338
PAW double counting = 61032.93346213 -59411.14038677
entropy T*S EENTRO = 0.00018965
eigenvalues EBANDS = -2406.82138182
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.71682656 eV
energy without entropy = -415.71701620 energy(sigma->0) = -415.71688977
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 76) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9648
total energy-change (2. order) :-0.1239715E-02 (-0.1582438E-04)
number of electron 674.0000009 magnetization 0.1579910
augmentation part 200.0977021 magnetization -0.0033382
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.414086 electrons x Angstroem
Tr[quadrupol] -14410.439396
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005016 eV
added-field ion interaction -39.309305 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42769E-01 rms(broyden)= 0.42740E-01
rms(prec ) = 0.45971E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0030
9.7409 5.8604 3.0256 1.7677 1.7677 1.6399 1.4859 1.4859 1.0937 1.0937
0.9953 0.8936 0.6301 0.6301 0.5062 0.5062 0.6853 0.6577 0.5817 0.5817
0.0447 0.1354 0.3863 0.3863 0.3778 0.3378 0.3378 0.1677 0.1770 0.1945
0.2024 0.2024 0.3331 0.3331 0.3156 0.2975 0.2784 0.2471 0.2439 0.2376
0.2558
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1314.33797110
Ewald energy TEWEN = 352999.71319512
-Hartree energ DENC = -403001.18894441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.40642933
PAW double counting = 61032.98820903 -59411.19711552
entropy T*S EENTRO = -0.00093269
eigenvalues EBANDS = -2405.72751154
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.71806627 eV
energy without entropy = -415.71713358 energy(sigma->0) = -415.71775538
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 77) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7770
total energy-change (2. order) : 0.5303532E-03 (-0.5908465E-05)
number of electron 674.0000009 magnetization 0.1473655
augmentation part 200.1075062 magnetization 0.0342072
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.411855 electrons x Angstroem
Tr[quadrupol] -14410.416907
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004962 eV
added-field ion interaction -39.097493 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24782E-01 rms(broyden)= 0.24750E-01
rms(prec ) = 0.27128E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0073
9.9215 5.8661 3.0040 1.7577 1.7577 1.6507 1.4933 1.4933 1.2471 1.2471
1.1565 0.7206 0.7206 0.8443 0.7015 0.7015 0.5918 0.5918 0.4007 0.4007
0.0460 0.4675 0.4675 0.3648 0.3648 0.3614 0.3614 0.3280 0.3280 0.1629
0.1629 0.1697 0.1815 0.2052 0.2052 0.3079 0.2964 0.2707 0.2534 0.2464
0.2427 0.2427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1314.54983720
Ewald energy TEWEN = 352999.71319512
-Hartree energ DENC = -403000.56204836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.40686070
PAW double counting = 61032.61129039 -59410.81954540
entropy T*S EENTRO = -0.00096674
eigenvalues EBANDS = -2406.56679212
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.71753592 eV
energy without entropy = -415.71656918 energy(sigma->0) = -415.71721367
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 78) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7259
total energy-change (2. order) :-0.1337472E-02 (-0.3231555E-05)
number of electron 674.0000009 magnetization 0.1400362
augmentation part 200.1123749 magnetization 0.0446438
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.411053 electrons x Angstroem
Tr[quadrupol] -14410.479438
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004943 eV
added-field ion interaction -37.794949 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16253E-01 rms(broyden)= 0.16222E-01
rms(prec ) = 0.17923E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0301
10.5259 5.8667 2.9182 2.2458 1.9478 1.9478 1.6401 1.3694 1.3694 1.0616
1.0616 0.7402 0.7402 0.8742 0.4261 0.4261 0.7024 0.7024 0.6073 0.6073
0.0461 0.5024 0.5024 0.4196 0.4196 0.1459 0.3636 0.3636 0.1699 0.1754
0.1946 0.1946 0.1976 0.3222 0.3222 0.3275 0.3099 0.2863 0.2722 0.2523
0.2366 0.2451 0.2432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.85240065
Ewald energy TEWEN = 352999.71319512
-Hartree energ DENC = -403000.77264679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.40761277
PAW double counting = 61032.28806294 -59410.49535910
entropy T*S EENTRO = -0.00088772
eigenvalues EBANDS = -2407.66188457
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.71887339 eV
energy without entropy = -415.71798567 energy(sigma->0) = -415.71857748
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 79) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7611
total energy-change (2. order) :-0.1746820E-02 (-0.3077511E-05)
number of electron 674.0000009 magnetization 0.0844025
augmentation part 200.1167872 magnetization 0.0021136
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.410953 electrons x Angstroem
Tr[quadrupol] -14410.533280
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004941 eV
added-field ion interaction -36.559639 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10188E-01 rms(broyden)= 0.10153E-01
rms(prec ) = 0.11181E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0519
11.5058 5.9654 2.9908 2.3356 1.9480 1.9480 1.6335 1.5089 1.5089 0.9037
0.9037 0.7546 0.7546 0.8311 0.8311 0.7341 0.7341 0.4791 0.4791 0.6418
0.5283 0.5283 0.0467 0.4415 0.4415 0.1320 0.3643 0.3580 0.3399 0.3218
0.3218 0.1693 0.1774 0.1941 0.1941 0.2021 0.3121 0.3003 0.2764 0.2651
0.2523 0.2368 0.2451 0.2431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.08771236
Ewald energy TEWEN = 352999.71319512
-Hartree energ DENC = -403001.06403748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.40758750
PAW double counting = 61032.02767486 -59410.23375973
entropy T*S EENTRO = -0.00065575
eigenvalues EBANDS = -2408.60897041
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.72062021 eV
energy without entropy = -415.71996446 energy(sigma->0) = -415.72040163
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 80) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7341
total energy-change (2. order) :-0.1170745E-02 (-0.2698598E-05)
number of electron 674.0000009 magnetization 0.0447137
augmentation part 200.1170878 magnetization -0.0253878
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.410828 electrons x Angstroem
Tr[quadrupol] -14410.588042
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004938 eV
added-field ion interaction -35.322727 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91208E-02 rms(broyden)= 0.91186E-02
rms(prec ) = 0.10095E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0055
7.8865 6.6553 2.8043 1.9596 1.8350 1.8350 1.5838 1.0938 1.0938 0.9246
0.9246 1.0692 0.8775 0.8775 0.5769 0.5769 0.6313 0.6313 0.5821 0.5821
0.0428 0.1174 0.4169 0.3116 0.3116 0.3817 0.3709 0.1709 0.3330 0.3277
0.1987 0.1987 0.2106 0.2960 0.2838 0.2329 0.2467 0.2566 0.2566 0.2527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.32462810
Ewald energy TEWEN = 352999.71319512
-Hartree energ DENC = -403001.10792965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.40604407
PAW double counting = 61031.50597535 -59409.71175047
entropy T*S EENTRO = -0.00067472
eigenvalues EBANDS = -2409.80191207
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.72179096 eV
energy without entropy = -415.72111624 energy(sigma->0) = -415.72156605
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 81) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6742
total energy-change (2. order) :-0.3235794E-03 (-0.1263705E-05)
number of electron 674.0000009 magnetization 0.0541441
augmentation part 200.1179684 magnetization -0.0050551
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.410812 electrons x Angstroem
Tr[quadrupol] -14410.580219
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004937 eV
added-field ion interaction -35.321305 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76512E-02 rms(broyden)= 0.76497E-02
rms(prec ) = 0.86412E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0126
7.8603 6.7350 3.2577 2.0661 1.8452 1.8452 1.5740 1.1830 1.0354 1.0354
0.9642 0.9642 0.9143 0.9143 0.7120 0.7120 0.5905 0.5905 0.6006 0.6006
0.0433 0.1155 0.3170 0.3170 0.4065 0.4065 0.3653 0.1709 0.1946 0.2029
0.2137 0.2137 0.3350 0.3138 0.3138 0.2971 0.2823 0.2546 0.2546 0.2471
0.2502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.32605066
Ewald energy TEWEN = 352999.71319512
-Hartree energ DENC = -403001.01569761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.40547288
PAW double counting = 61031.15304982 -59409.35893602
entropy T*S EENTRO = -0.00069124
eigenvalues EBANDS = -2409.89519145
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.72211454 eV
energy without entropy = -415.72142329 energy(sigma->0) = -415.72188412
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 82) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6757
total energy-change (2. order) :-0.4778912E-03 (-0.8694668E-06)
number of electron 674.0000009 magnetization 0.0338742
augmentation part 200.1220660 magnetization -0.0178546
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.410904 electrons x Angstroem
Tr[quadrupol] -14410.645371
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004940 eV
added-field ion interaction -34.103240 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24469E-02 rms(broyden)= 0.23783E-02
rms(prec ) = 0.26754E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0193
8.2461 6.8758 3.3979 2.2875 1.7792 1.7792 1.5505 1.2358 1.0430 1.0430
0.9620 0.9620 0.9598 0.8316 0.8316 0.7403 0.5874 0.5874 0.6226 0.6226
0.0431 0.1143 0.3479 0.3479 0.4076 0.4076 0.1690 0.3568 0.3294 0.3294
0.3353 0.1906 0.2035 0.2145 0.2145 0.2982 0.2792 0.2792 0.2453 0.2453
0.2546 0.2510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.54411308
Ewald energy TEWEN = 352999.71319512
-Hartree energ DENC = -403001.28867761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.40589701
PAW double counting = 61031.21549267 -59409.42166940
entropy T*S EENTRO = -0.00040927
eigenvalues EBANDS = -2410.84116734
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.72259243 eV
energy without entropy = -415.72218316 energy(sigma->0) = -415.72245601
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 83) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6652
total energy-change (2. order) :-0.3241418E-03 (-0.9139819E-06)
number of electron 674.0000009 magnetization 0.0426533
augmentation part 200.1263094 magnetization 0.0059158
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.410635 electrons x Angstroem
Tr[quadrupol] -14410.639410
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004933 eV
added-field ion interaction -34.080902 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37065E-02 rms(broyden)= 0.36449E-02
rms(prec ) = 0.39715E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0290
8.2243 7.2155 3.3893 2.4029 1.9301 1.9301 1.5538 1.2430 1.0563 1.0563
0.9625 0.9625 1.1157 0.8850 0.8850 0.6701 0.6701 0.5951 0.5951 0.6068
0.5597 0.0410 0.4346 0.1161 0.3231 0.3231 0.3949 0.3672 0.3331 0.3182
0.3182 0.1688 0.1895 0.1895 0.2054 0.2133 0.2133 0.2944 0.2840 0.2603
0.2469 0.2494 0.2529
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.56645785
Ewald energy TEWEN = 352999.71319512
-Hartree energ DENC = -403001.19213938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.40555454
PAW double counting = 61031.17953321 -59409.38646087
entropy T*S EENTRO = -0.00015579
eigenvalues EBANDS = -2410.95953456
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.72291657 eV
energy without entropy = -415.72276077 energy(sigma->0) = -415.72286464
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 84) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6124
total energy-change (2. order) :-0.2543269E-03 (-0.7354557E-06)
number of electron 674.0000009 magnetization 0.0478903
augmentation part 200.1248501 magnetization 0.0045118
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.411281 electrons x Angstroem
Tr[quadrupol] -14410.640961
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004949 eV
added-field ion interaction -34.134548 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12573E-02 rms(broyden)= 0.12541E-02
rms(prec ) = 0.14687E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0388
8.0443 7.7212 3.7334 2.5225 1.9077 1.9077 1.4712 1.4712 0.9998 0.9998
1.0158 1.0158 1.1300 0.9220 0.9220 0.6958 0.6958 0.6035 0.6035 0.6297
0.6297 0.0410 0.4647 0.1175 0.3258 0.3258 0.3956 0.3672 0.3562 0.3334
0.3194 0.1715 0.1687 0.2015 0.2015 0.2043 0.2047 0.2877 0.2753 0.2609
0.2449 0.2533 0.2491 0.2943
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.51279559
Ewald energy TEWEN = 352999.71319512
-Hartree energ DENC = -403001.36977330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.40501648
PAW double counting = 61031.15573178 -59409.36274553
entropy T*S EENTRO = -0.00017826
eigenvalues EBANDS = -2410.72784607
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.72317090 eV
energy without entropy = -415.72299263 energy(sigma->0) = -415.72311147
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 85) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5553
total energy-change (2. order) :-0.1954090E-03 (-0.3892389E-06)
number of electron 674.0000009 magnetization 0.0595422
augmentation part 200.1252780 magnetization 0.0160210
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.411367 electrons x Angstroem
Tr[quadrupol] -14410.706314
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004951 eV
added-field ion interaction -32.914329 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16999E-02 rms(broyden)= 0.16987E-02
rms(prec ) = 0.19760E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0570
7.5651 7.5651 3.8628 2.3244 1.6549 1.6549 1.6162 1.6162 1.2317 1.2317
1.1018 0.8322 0.8322 0.7356 0.7181 0.6031 0.6031 0.5652 0.0380 0.4978
0.4094 0.4094 0.1183 0.2398 0.2398 0.3709 0.3709 0.3474 0.1678 0.1725
0.2030 0.2030 0.3169 0.3050 0.2818 0.2818 0.2510 0.2510 0.2455 0.2455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.73301312
Ewald energy TEWEN = 352999.71319512
-Hartree energ DENC = -403001.56546921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.40513176
PAW double counting = 61031.14762902 -59409.35457882
entropy T*S EENTRO = -0.00012309
eigenvalues EBANDS = -2411.75279752
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.72336630 eV
energy without entropy = -415.72324321 energy(sigma->0) = -415.72332527
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 86) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5261
total energy-change (2. order) :-0.1011632E-03 (-0.2362981E-06)
number of electron 674.0000009 magnetization 0.0613255
augmentation part 200.1234274 magnetization 0.0105026
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.411949 electrons x Angstroem
Tr[quadrupol] -14410.710515
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004965 eV
added-field ion interaction -32.960899 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17460E-02 rms(broyden)= 0.17297E-02
rms(prec ) = 0.17627E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0773
7.8877 7.8877 4.4399 2.3169 1.6972 1.6972 1.6055 1.6055 1.2839 1.2160
1.2160 0.8459 0.8459 0.7515 0.7173 0.6262 0.6262 0.0378 0.5625 0.5012
0.4109 0.4109 0.4338 0.1135 0.2377 0.2377 0.3714 0.1678 0.1723 0.3473
0.3425 0.2033 0.2033 0.3014 0.3014 0.2812 0.2812 0.2419 0.2419 0.2508
0.2508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.68642855
Ewald energy TEWEN = 352999.71319512
-Hartree energ DENC = -403001.77345426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.40520011
PAW double counting = 61031.15520161 -59409.36174266
entropy T*S EENTRO = -0.00022055
eigenvalues EBANDS = -2411.49870870
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.72346747 eV
energy without entropy = -415.72324691 energy(sigma->0) = -415.72339395
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 87) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5574
total energy-change (2. order) :-0.1269251E-03 (-0.2536318E-06)
number of electron 674.0000009 magnetization 0.0586158
augmentation part 200.1264193 magnetization 0.0156294
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.409817 electrons x Angstroem
Tr[quadrupol] -14411.583091
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004913 eV
added-field ion interaction -15.671894 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37582E-02 rms(broyden)= 0.37401E-02
rms(prec ) = 0.46867E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0816
8.1068 8.1068 4.4357 2.1562 2.1884 1.6895 1.6895 1.4778 1.3556 1.2042
1.2042 0.8670 0.8670 0.7734 0.7125 0.7125 0.6046 0.6046 0.0346 0.0346
0.5591 0.5069 0.3220 0.3220 0.3892 0.3892 0.2649 0.2649 0.1679 0.1741
0.1886 0.3588 0.3366 0.2137 0.3006 0.3006 0.2842 0.2789 0.2356 0.2455
0.2455 0.2509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.97548552
Ewald energy TEWEN = 352999.71319512
-Hartree energ DENC = -403001.85475528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.40536960
PAW double counting = 61031.11789953 -59409.32448001
entropy T*S EENTRO = -0.00006984
eigenvalues EBANDS = -2428.70687235
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.72359439 eV
energy without entropy = -415.72352455 energy(sigma->0) = -415.72357111
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 88) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4579
total energy-change (2. order) : 0.2613015E-06 (-0.1416588E-06)
number of electron 674.0000009 magnetization 0.0586158
augmentation part 200.1264193 magnetization 0.0156294
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.409467 electrons x Angstroem
Tr[quadrupol] -14412.017287
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004905 eV
added-field ion interaction -7.106589 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.54079892
Ewald energy TEWEN = 352999.71319512
-Hartree energ DENC = -403001.84173676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.40524244
PAW double counting = 61031.10808990 -59409.31473045
entropy T*S EENTRO = -0.00007920
eigenvalues EBANDS = -2437.28500740
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.72359413 eV
energy without entropy = -415.72351493 energy(sigma->0) = -415.72356773
--------------------------------------------------------------------------------------------------------
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 -73.7180 2 -73.7078 3 -73.7132 4 -73.7168 5 -73.7201
6 -73.7189 7 -73.7181 8 -73.7225 9 -73.7226 10 -73.7075
11 -73.7165 12 -73.7047 13 -73.7188 14 -73.7095 15 -73.7236
16 -73.7147 17 -74.2286 18 -74.2416 19 -74.2298 20 -74.2303
21 -74.2243 22 -74.2417 23 -74.2301 24 -74.2520 25 -74.2359
26 -74.2291 27 -74.2314 28 -74.2278 29 -74.2391 30 -74.2342
31 -74.2332 32 -74.2445 33 -74.2643 34 -74.2276 35 -74.2579
36 -74.2366 37 -74.2212 38 -74.2193 39 -74.2277 40 -74.2285
41 -74.2361 42 -74.2313 43 -74.2347 44 -74.2334 45 -74.2199
46 -74.2317 47 -74.2510 48 -74.2212 49 -73.7690 50 -73.6857
51 -73.7450 52 -73.7060 53 -73.7527 54 -73.6965 55 -73.7312
56 -73.7197 57 -73.7097 58 -73.7162 59 -73.7109 60 -73.7162
61 -73.7313 62 -73.7499 63 -73.7072 64 -73.7178 65 -38.9606
66 -38.9484 67 -39.1555 68 -39.6576 69 -75.8904 70 -76.0448
71 -76.8561 72 -77.4399 73 -95.2248
E-fermi : -0.0658 XC(G=0): -5.1584 alpha+bet : -5.3944
Fermi energy: -0.0657678632
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.1259 1.00000
2 -20.9353 1.00000
3 -20.3819 1.00000
4 -19.7873 1.00000
5 -11.5028 1.00000
6 -9.6657 1.00000
7 -8.6633 1.00000
8 -8.3092 1.00000
9 -8.2746 1.00000
10 -7.8281 1.00000
11 -7.8262 1.00000
12 -7.8256 1.00000
13 -7.8218 1.00000
14 -7.8198 1.00000
15 -7.8177 1.00000
16 -7.3740 1.00000
17 -7.1814 1.00000
18 -7.1396 1.00000
19 -6.9097 1.00000
20 -6.8959 1.00000
21 -6.8932 1.00000
22 -6.8893 1.00000
23 -6.7540 1.00000
24 -6.7527 1.00000
25 -6.7514 1.00000
26 -6.7431 1.00000
27 -6.7394 1.00000
28 -6.7339 1.00000
29 -6.7311 1.00000
30 -6.7290 1.00000
31 -6.7282 1.00000
32 -6.5550 1.00000
33 -6.2920 1.00000
34 -6.2900 1.00000
35 -6.2880 1.00000
36 -5.9964 1.00000
37 -5.9950 1.00000
38 -5.9920 1.00000
39 -5.9897 1.00000
40 -5.9857 1.00000
41 -5.9825 1.00000
42 -5.9808 1.00000
43 -5.9788 1.00000
44 -5.9774 1.00000
45 -5.9757 1.00000
46 -5.9740 1.00000
47 -5.9735 1.00000
48 -5.9719 1.00000
49 -5.9674 1.00000
50 -5.9664 1.00000
51 -5.8884 1.00000
52 -5.8834 1.00000
53 -5.8804 1.00000
54 -5.8254 1.00000
55 -5.8220 1.00000
56 -5.8203 1.00000
57 -5.8188 1.00000
58 -5.8179 1.00000
59 -5.8140 1.00000
60 -5.6407 1.00000
61 -5.6366 1.00000
62 -5.6271 1.00000
63 -5.6247 1.00000
64 -5.6232 1.00000
65 -5.6183 1.00000
66 -5.5062 1.00000
67 -5.5024 1.00000
68 -5.4980 1.00000
69 -5.4965 1.00000
70 -5.4962 1.00000
71 -5.4926 1.00000
72 -5.1886 1.00000
73 -5.1584 1.00000
74 -5.1534 1.00000
75 -5.1509 1.00000
76 -5.1493 1.00000
77 -5.1477 1.00000
78 -5.1305 1.00000
79 -5.0651 1.00000
80 -5.0553 1.00000
81 -5.0264 1.00000
82 -5.0025 1.00000
83 -4.9957 1.00000
84 -4.9919 1.00000
85 -4.9848 1.00000
86 -4.9819 1.00000
87 -4.9586 1.00000
88 -4.9500 1.00000
89 -4.9476 1.00000
90 -4.9448 1.00000
91 -4.9434 1.00000
92 -4.9415 1.00000
93 -4.9323 1.00000
94 -4.7105 1.00000
95 -4.5581 1.00000
96 -4.5495 1.00000
97 -4.5366 1.00000
98 -4.5342 1.00000
99 -4.5293 1.00000
100 -4.5145 1.00000
101 -4.4929 1.00000
102 -4.4854 1.00000
103 -4.4851 1.00000
104 -4.4804 1.00000
105 -4.4775 1.00000
106 -4.4757 1.00000
107 -4.4738 1.00000
108 -4.4721 1.00000
109 -4.4703 1.00000
110 -4.4685 1.00000
111 -4.4628 1.00000
112 -4.4179 1.00000
113 -4.3578 1.00000
114 -4.3457 1.00000
115 -4.3434 1.00000
116 -4.3416 1.00000
117 -4.3387 1.00000
118 -4.3320 1.00000
119 -4.2802 1.00000
120 -4.0851 1.00000
121 -4.0820 1.00000
122 -4.0599 1.00000
123 -4.0562 1.00000
124 -4.0512 1.00000
125 -4.0446 1.00000
126 -4.0392 1.00000
127 -4.0353 1.00000
128 -4.0313 1.00000
129 -3.9688 1.00000
130 -3.9660 1.00000
131 -3.9634 1.00000
132 -3.9257 1.00000
133 -3.9072 1.00000
134 -3.9051 1.00000
135 -3.8972 1.00000
136 -3.8959 1.00000
137 -3.8844 1.00000
138 -3.8812 1.00000
139 -3.8121 1.00000
140 -3.7600 1.00000
141 -3.7517 1.00000
142 -3.7491 1.00000
143 -3.7479 1.00000
144 -3.7420 1.00000
145 -3.7326 1.00000
146 -3.7306 1.00000
147 -3.7287 1.00000
148 -3.6884 1.00000
149 -3.6185 1.00000
150 -3.6175 1.00000
151 -3.5344 1.00000
152 -3.5209 1.00000
153 -3.5194 1.00000
154 -3.5140 1.00000
155 -3.5088 1.00000
156 -3.5054 1.00000
157 -3.4708 1.00000
158 -3.4254 1.00000
159 -3.4211 1.00000
160 -3.4171 1.00000
161 -3.2738 1.00000
162 -3.2639 1.00000
163 -3.2624 1.00000
164 -3.2598 1.00000
165 -3.2555 1.00000
166 -3.2513 1.00000
167 -3.2020 1.00000
168 -3.1589 1.00000
169 -3.1570 1.00000
170 -3.1518 1.00000
171 -3.1452 1.00000
172 -3.1423 1.00000
173 -3.1404 1.00000
174 -3.1303 1.00000
175 -3.0987 1.00000
176 -3.0964 1.00000
177 -3.0903 1.00000
178 -3.0786 1.00000
179 -3.0731 1.00000
180 -3.0677 1.00000
181 -3.0643 1.00000
182 -3.0637 1.00000
183 -3.0593 1.00000
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spin component 2
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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) -37.70087
E6 (eV) : -19.9344
E8 (eV) : -17.7665
% E8 : 47.12
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65229 1353.65229 1353.65229
Ewald 388632.83631387847.29672************ -531.04937 -174.78132 48.62170
Hartree398958.62496398332.52022************ -331.77039 -135.41325 66.97776
E(xc) -2989.46713 -2990.10095 -3008.57493 -0.88856 -0.20082 -0.11529
Local ************************805563.76035 842.76864 312.04553 -119.93386
n-local 307.94931 308.87399 243.14392 0.10717 -0.01400 0.38387
augment 3335.25362 3335.12301 3451.81589 0.76761 -0.54966 0.14054
Kinetic 9844.29640 9838.60363 10186.47569 22.29311 -5.13368 7.39548
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.67207 -39.61083 -26.68385 0.02431 0.01763 -0.01550
-------------------------------------------------------------------------------------
Total -72.94481 -70.18392 3.03110 2.25253 -4.02957 3.45471
in kB -37.78957 -36.35927 1.57028 1.16694 -2.08755 1.78974
external pressure = -24.19 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000
0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550
length of vectors
11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00267 6.36682 0.01938 0.004166 -0.002217 -0.006557
9.61908 8.76683 0.01438 0.002340 -0.003358 0.004723
8.23340 6.36727 0.01881 -0.001973 -0.003444 -0.022926
6.84516 8.76771 0.02386 -0.001065 -0.002478 -0.012022
12.38785 3.96493 0.02084 0.006366 -0.002979 -0.008937
11.00483 1.56272 0.02952 0.000057 -0.002174 -0.004320
9.61897 3.96474 0.02187 -0.000417 -0.004067 -0.016723
2.69043 1.56578 0.02240 -0.000807 0.004408 0.005113
15.16011 8.76679 0.02780 0.003418 -0.002400 -0.005019
13.77215 6.36774 0.01581 0.002665 -0.000950 -0.005795
12.38788 8.76578 0.02098 0.003311 -0.003336 0.003091
5.45901 6.36714 0.01449 0.001032 -0.004392 -0.010844
8.23149 1.56193 0.02571 0.000893 -0.000092 -0.003599
6.84749 3.96343 0.01860 -0.002376 -0.000177 -0.011886
5.46042 1.56361 0.02704 0.001373 -0.001642 -0.002133
4.07381 3.96373 0.01866 0.002323 0.000834 -0.013917
12.38881 7.16200 2.31760 0.003503 -0.003436 -0.002102
11.00599 4.75877 2.31611 0.002327 0.000500 -0.022214
9.62034 7.16499 2.31305 -0.000365 -0.002211 -0.009611
13.77504 4.76103 2.30848 0.008489 0.002633 0.003430
11.00515 9.56126 2.32234 0.001233 0.000064 0.000148
4.08144 2.36393 2.32538 0.001667 0.006723 -0.009538
8.23677 9.56760 2.31309 -0.002718 0.000240 -0.007894
12.39626 2.35951 2.32233 0.000088 0.011919 0.005060
8.23418 4.76016 2.30872 -0.004357 0.004551 -0.017926
6.84472 7.16271 2.30860 0.004875 -0.000850 -0.004793
5.46067 4.75919 2.30585 0.000535 0.010492 -0.004821
15.16033 7.16038 2.31330 0.002611 -0.002048 -0.004093
9.62037 2.35656 2.31943 -0.003334 0.007445 -0.005842
13.77377 9.56158 2.32523 0.006056 -0.000134 -0.005471
6.84690 2.36034 2.32213 0.004997 0.004608 -0.010250
16.54833 9.55865 2.33037 0.002567 0.001195 -0.006885
5.46505 3.15672 4.58043 -0.000825 0.004446 -0.013667
4.07033 5.55501 4.55297 0.007544 0.007624 0.001439
2.68881 3.15499 4.57888 0.020795 0.009126 0.016821
12.38625 5.55241 4.57007 0.004307 0.004956 -0.011727
6.84606 0.75701 4.58714 0.005270 0.006595 -0.006642
11.00362 7.95894 4.58117 0.002524 0.009122 -0.016489
4.07545 0.76124 4.58388 -0.000044 -0.001093 -0.009233
13.77583 7.96429 4.57529 -0.000192 -0.003420 -0.005014
9.62598 5.55562 4.56168 -0.004277 0.003932 -0.021289
8.24286 3.15182 4.56588 -0.024763 0.014183 -0.002015
6.85001 5.56025 4.54794 0.004265 -0.012517 -0.010483
11.01146 3.14510 4.57486 -0.007897 0.017898 -0.011024
8.23199 7.97776 4.55715 0.005348 -0.002335 -0.012676
1.30393 0.75889 4.58676 0.003108 0.001392 -0.017492
5.46092 7.95940 4.58026 0.003205 0.000517 -0.023158
9.62097 0.75472 4.58871 -0.006298 0.009070 -0.010381
6.84675 3.94617 6.83435 -0.002422 0.046517 0.048710
5.45539 1.54419 6.88897 0.016981 0.020840 -0.012394
4.05116 3.95177 6.85415 0.046278 0.025152 0.009603
8.23346 1.54880 6.88423 0.004028 0.020870 -0.010824
5.46021 6.36303 6.83074 0.002380 0.014761 -0.037626
15.15667 8.75743 6.89041 0.006887 0.001194 -0.013081
13.75842 6.36367 6.84344 0.002675 0.009421 0.001398
12.38720 8.75703 6.88755 0.002891 0.012105 -0.012547
2.68248 1.54934 6.88914 0.007872 0.003603 -0.016551
12.38310 3.95279 6.87973 -0.003331 0.008658 -0.021956
11.00267 1.55037 6.89328 -0.004237 0.012468 -0.028771
9.63621 3.95117 6.85543 0.002453 -0.000882 -0.085092
9.62003 8.76305 6.88210 -0.007688 -0.011317 -0.026506
8.25291 6.38326 6.81354 -0.013108 -0.000659 -0.021983
6.84898 8.76252 6.88406 0.004115 -0.012216 -0.028268
11.00617 6.35875 6.88023 -0.006976 -0.002376 -0.039637
8.22951 3.83924 9.35263 -0.753626 2.274625 -0.238147
8.13864 5.41114 8.74093 -0.441558 -0.940430 0.668362
5.57067 4.82796 9.52930 -0.704708 0.523053 -0.224009
4.69708 6.14775 9.49862 -0.046519 -0.777831 -0.122770
7.69837 4.74149 9.39192 0.385298 -0.099966 -2.823808
4.65886 5.17675 9.28827 0.731101 0.317508 0.391373
8.78757 3.54557 10.89879 -2.901022 0.429306 3.350055
6.38921 4.86552 11.47114 1.148008 -0.828311 0.044783
7.59396 4.07978 11.79954 2.462675 -1.128814 -0.382732
-----------------------------------------------------------------------------------
total drift: 0.000058 0.000100 0.003017
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -453.4244647624 eV
energy without entropy= -453.4243855617 energy(sigma->0) = -453.42443836
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.792
6 0.376 0.214 7.203 7.793
7 0.375 0.214 7.203 7.792
8 0.376 0.214 7.202 7.792
9 0.375 0.214 7.202 7.792
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 7.792
14 0.375 0.214 7.203 7.792
15 0.375 0.215 7.201 7.792
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 7.198 7.836
20 0.365 0.274 7.198 7.838
21 0.365 0.272 7.198 7.836
22 0.366 0.274 7.197 7.836
23 0.365 0.273 7.198 7.836
24 0.366 0.274 7.195 7.835
25 0.366 0.274 7.198 7.837
26 0.365 0.273 7.198 7.837
27 0.366 0.274 7.198 7.838
28 0.365 0.273 7.198 7.837
29 0.365 0.273 7.197 7.836
30 0.365 0.273 7.197 7.835
31 0.366 0.273 7.198 7.837
32 0.366 0.273 7.196 7.835
33 0.366 0.275 7.192 7.833
34 0.366 0.274 7.199 7.839
35 0.366 0.275 7.194 7.835
36 0.365 0.273 7.198 7.836
37 0.365 0.272 7.198 7.835
38 0.364 0.271 7.198 7.834
39 0.365 0.273 7.198 7.836
40 0.365 0.273 7.198 7.836
41 0.366 0.274 7.198 7.838
42 0.366 0.274 7.198 7.838
43 0.367 0.275 7.198 7.840
44 0.366 0.274 7.198 7.838
45 0.366 0.273 7.201 7.841
46 0.366 0.274 7.197 7.837
47 0.366 0.274 7.194 7.834
48 0.365 0.273 7.199 7.836
49 0.365 0.216 7.212 7.793
50 0.374 0.213 7.206 7.794
51 0.364 0.212 7.208 7.784
52 0.375 0.214 7.204 7.794
53 0.368 0.216 7.213 7.796
54 0.375 0.214 7.205 7.793
55 0.376 0.216 7.208 7.800
56 0.376 0.215 7.201 7.792
57 0.375 0.214 7.203 7.792
58 0.376 0.215 7.203 7.793
59 0.375 0.214 7.202 7.792
60 0.376 0.216 7.213 7.805
61 0.376 0.216 7.201 7.793
62 0.383 0.226 7.220 7.829
63 0.375 0.214 7.204 7.793
64 0.375 0.215 7.203 7.794
65 1.082 0.613 0.327 2.022
66 1.124 0.621 0.309 2.054
67 1.127 0.613 0.328 2.068
68 1.154 0.599 0.334 2.087
69 0.150 0.633 0.000 0.783
70 0.148 0.635 0.000 0.783
71 0.158 0.609 0.000 0.767
72 0.157 0.617 0.000 0.774
73 0.534 0.669 0.086 1.289
--------------------------------------------------
tot 29.32 21.23 462.25 512.80
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 0.001 0.001
47 -0.000 -0.000 -0.000 -0.000
48 -0.000 -0.000 0.000 0.000
49 -0.000 -0.000 -0.001 -0.001
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 -0.001 -0.001
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 0.002 0.000 0.002
72 0.000 0.002 0.000 0.002
73 0.000 0.006 0.000 0.006
--------------------------------------------------
tot 0.00 0.01 0.01 0.02
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): 8234.880
User time (sec): 6840.296
System time (sec): 1394.583
Elapsed time (sec): 8239.817
Maximum memory used (kb): 215684.
Average memory used (kb): N/A
Minor page faults: 611690
Major page faults: 6
Voluntary context switches: 3893