iterations/neb1_max2_image02_iter16_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.27 23:34:40
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.661 0.663 0.001- 10 2.77 3 2.77 11 2.77 2 2.77 7 2.77 5 2.77 19 2.79 17 2.80
18 2.80
2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80
21 2.81
3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 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 8 2.77 6 2.77 1 2.77 16 2.77 10 2.77 20 2.79 18 2.79
24 2.81
6 0.911 0.163 0.001- 4 2.77 9 2.77 5 2.77 8 2.77 7 2.77 13 2.77 29 2.79 24 2.80
32 2.81
7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 3 2.77 13 2.77 25 2.79 18 2.80
29 2.80
8 0.161 0.163 0.001- 16 2.77 15 2.77 2 2.77 5 2.77 6 2.77 4 2.77 23 2.79 24 2.80
22 2.81
9 0.911 0.913 0.001- 13 2.77 6 2.77 12 2.77 10 2.77 4 2.77 11 2.77 28 2.79 30 2.80
32 2.80
10 0.911 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 28 2.80 20 2.80
17 2.80
11 0.661 0.913 0.001- 2 2.77 10 2.77 15 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80
30 2.80
12 0.161 0.663 0.000- 9 2.77 4 2.77 10 2.77 16 2.77 3 2.77 14 2.78 26 2.80 27 2.80
28 2.80
13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 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 40 2.77 19 2.77 21 2.77 38 2.77 30 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 24 2.77 17 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 2.76 21 2.77 17 2.77 23 2.77 38 2.77 26 2.78 25 2.78
18 2.78 1 2.79 3 2.80 2 2.80
20 0.995 0.496 0.079- 34 2.75 36 2.77 24 2.77 18 2.77 28 2.77 27 2.77 22 2.77 17 2.77
35 2.78 5 2.79 16 2.79 10 2.80
21 0.495 0.996 0.080- 19 2.77 38 2.77 23 2.77 30 2.77 17 2.77 39 2.77 37 2.77 31 2.77
22 2.77 11 2.80 15 2.80 2 2.81
22 0.245 0.246 0.080- 33 2.76 27 2.76 35 2.77 31 2.77 39 2.77 23 2.77 24 2.77 20 2.77
21 2.77 15 2.80 8 2.81 16 2.81
23 0.245 0.996 0.080- 45 2.75 24 2.77 21 2.77 22 2.77 19 2.77 39 2.77 32 2.78 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 2.77 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 2.76 18 2.77 31 2.77 42 2.77 27 2.77 26 2.77 29 2.77
19 2.78 7 2.79 14 2.79 3 2.80
26 0.244 0.746 0.079- 43 2.75 45 2.76 32 2.77 28 2.77 27 2.77 25 2.77 19 2.78 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 26 2.77 25 2.77
33 2.78 14 2.79 16 2.79 12 2.80
28 0.995 0.746 0.080- 34 2.76 20 2.77 32 2.77 40 2.77 26 2.77 17 2.77 27 2.77 30 2.77
47 2.77 9 2.79 12 2.80 10 2.80
29 0.745 0.245 0.080- 42 2.75 44 2.76 30 2.77 32 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 37 2.77 21 2.77 29 2.77 31 2.77 17 2.77 48 2.77 28 2.77
32 2.77 9 2.80 13 2.80 11 2.80
31 0.495 0.246 0.080- 42 2.76 33 2.76 22 2.77 30 2.77 27 2.77 21 2.77 25 2.77 29 2.77
37 2.77 15 2.80 13 2.80 14 2.81
32 0.995 0.995 0.080- 47 2.76 46 2.77 48 2.77 26 2.77 28 2.77 29 2.77 30 2.77 23 2.78
24 2.78 9 2.80 4 2.80 6 2.81
33 0.328 0.329 0.158- 22 2.76 31 2.76 49 2.76 37 2.77 39 2.77 43 2.77 34 2.77 35 2.77
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 47 2.78 40 2.78
43 2.78 53 2.79 55 2.80 51 2.80
35 0.078 0.329 0.158- 24 2.76 22 2.77 44 2.77 39 2.77 46 2.77 51 2.77 34 2.77 36 2.77
33 2.77 20 2.78 58 2.80 57 2.81
36 0.828 0.578 0.157- 18 2.76 41 2.76 17 2.77 20 2.77 35 2.77 34 2.77 44 2.77 38 2.78
55 2.78 40 2.78 64 2.81 58 2.81
37 0.578 0.079 0.158- 40 2.77 33 2.77 30 2.77 39 2.77 38 2.77 21 2.77 42 2.77 48 2.77
31 2.77 52 2.80 50 2.80 56 2.80
38 0.578 0.829 0.158- 21 2.77 17 2.77 41 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 21 2.77 37 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 38 2.77 47 2.77 55 2.78
34 2.78 36 2.78 54 2.81 56 2.81
41 0.579 0.579 0.157- 18 2.75 36 2.76 25 2.76 19 2.76 62 2.77 38 2.77 42 2.77 43 2.78
44 2.78 45 2.79 60 2.80 64 2.81
42 0.579 0.328 0.157- 29 2.75 31 2.76 48 2.77 44 2.77 37 2.77 25 2.77 41 2.77 33 2.78
43 2.78 49 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 2.79 62 2.79 53 2.79 49 2.80
44 0.829 0.328 0.157- 46 2.76 24 2.76 29 2.76 35 2.77 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 2.79 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 24 2.77 47 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 2.77
26 2.78 34 2.78 63 2.81 54 2.81
48 0.828 0.079 0.158- 44 2.77 32 2.77 40 2.77 42 2.77 47 2.77 46 2.77 30 2.77 37 2.77
29 2.78 52 2.80 59 2.80 54 2.80
49 0.412 0.411 0.235- 66 2.71 33 2.76 52 2.77 50 2.78 42 2.78 53 2.78 60 2.79 51 2.79
43 2.80 62 2.81
50 0.412 0.161 0.237- 61 2.76 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 2.79
34 2.80
52 0.662 0.161 0.237- 54 2.76 56 2.77 59 2.77 49 2.77 50 2.78 60 2.78 48 2.80 37 2.80
42 2.82
53 0.161 0.663 0.235- 47 2.76 54 2.77 63 2.77 49 2.78 34 2.79 55 2.79 43 2.79 51 2.79
62 2.79
54 0.911 0.912 0.237- 52 2.76 59 2.77 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 52 2.77 64 2.77 54 2.77 37 2.80 38 2.81
40 2.81
57 0.161 0.161 0.237- 63 2.76 61 2.77 51 2.77 59 2.77 50 2.77 58 2.78 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 2.78 55 2.78 44 2.80 35 2.80
36 2.81
59 0.912 0.161 0.237- 60 2.76 63 2.77 57 2.77 52 2.77 54 2.77 58 2.77 48 2.80 46 2.81
44 2.81
60 0.663 0.411 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 2.76 57 2.77 56 2.77 63 2.77 64 2.77 39 2.80 38 2.80
45 2.82
62 0.412 0.665 0.235- 66 2.19 61 2.75 64 2.76 63 2.76 45 2.76 41 2.77 43 2.79 53 2.79
60 2.80 49 2.81
63 0.161 0.912 0.237- 57 2.76 62 2.76 59 2.77 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 2.76 56 2.77 60 2.77 58 2.77 61 2.77 38 2.80 36 2.81
41 2.81
65 0.532 0.413 0.322- 69 0.90 66 1.53
66 0.453 0.560 0.301- 69 0.91 65 1.53 62 2.19 49 2.71
67 0.248 0.506 0.328- 70 0.97 68 1.54
68 0.105 0.639 0.327- 70 0.97 67 1.54
69 0.451 0.494 0.319- 65 0.90 66 0.91
70 0.152 0.541 0.320- 68 0.97 67 0.97
71 0.601 0.365 0.379-
72 0.331 0.498 0.394-
73 0.480 0.427 0.407-
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)
0.660861800 0.663083690 0.000660000
0.411087140 0.913043910 0.000510150
0.411035060 0.663127100 0.000616060
0.160825800 0.913132620 0.000817640
0.910883620 0.412928780 0.000702280
0.911205280 0.162740390 0.001014680
0.661125000 0.412904200 0.000731430
0.161096270 0.163087360 0.000773930
0.910875410 0.913044400 0.000968490
0.910605030 0.663195100 0.000540270
0.660871070 0.912942290 0.000736250
0.160828550 0.663107480 0.000493580
0.661101490 0.162683000 0.000885120
0.411201280 0.412791220 0.000632200
0.411087610 0.162836550 0.000921200
0.161028070 0.412828150 0.000607760
0.744474350 0.745894890 0.079771900
0.744866160 0.495610830 0.079696230
0.494581590 0.746215210 0.079607880
0.994546220 0.495861120 0.079460590
0.494704520 0.995794690 0.079943490
0.244983720 0.246203880 0.079995690
0.244674300 0.996426480 0.079618570
0.995166040 0.245766470 0.079940840
0.494746120 0.495801740 0.079454000
0.244386370 0.745972820 0.079485830
0.244643690 0.495714130 0.079371610
0.994554210 0.745723260 0.079640380
0.744967030 0.245450660 0.079839980
0.744450950 0.995821960 0.080034460
0.494651600 0.245822290 0.079910470
0.994858280 0.995471270 0.080226950
0.328484060 0.328704210 0.157578770
0.077873110 0.578548370 0.156719150
0.078246030 0.328591650 0.157603210
0.828031590 0.578284570 0.157275890
0.578082070 0.078857880 0.157875230
0.578006470 0.828939480 0.157656230
0.327936520 0.079237580 0.157753470
0.827788110 0.829420950 0.157483120
0.578866340 0.578596340 0.156991750
0.579173240 0.328328700 0.157183450
0.328329270 0.578947190 0.156568870
0.829245330 0.327659870 0.157467950
0.327113970 0.830778770 0.156860340
0.078083310 0.078969770 0.157847660
0.078120790 0.828835130 0.157672240
0.828421020 0.078596380 0.157935870
0.412014910 0.411101290 0.235350270
0.411666790 0.160915860 0.237088370
0.159861070 0.411526930 0.235877730
0.661902880 0.161421200 0.236985890
0.161187750 0.662537970 0.235138100
0.911060350 0.912020350 0.237165100
0.909548820 0.662736710 0.235552460
0.661221880 0.912058900 0.237050490
0.161283590 0.161305480 0.237081710
0.911007950 0.411670330 0.236757540
0.911593360 0.161485230 0.237225170
0.663202300 0.411434930 0.235956660
0.411347390 0.912533810 0.236838260
0.411885310 0.664599850 0.234528060
0.161495190 0.912464200 0.236920350
0.661538750 0.662190300 0.236748770
0.531584000 0.413196840 0.321984490
0.452900580 0.559854450 0.301379490
0.247991580 0.505583520 0.328076440
0.104674120 0.638749300 0.327238310
0.451153610 0.493716840 0.319251990
0.151629990 0.540879950 0.319654900
0.600723970 0.365042220 0.378550160
0.330961520 0.497923630 0.394145430
0.479951630 0.427044570 0.407152130
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)
0.66086180 0.66308369 0.00066000
0.41108714 0.91304391 0.00051015
0.41103506 0.66312710 0.00061606
0.16082580 0.91313262 0.00081764
0.91088362 0.41292878 0.00070228
0.91120528 0.16274039 0.00101468
0.66112500 0.41290420 0.00073143
0.16109627 0.16308736 0.00077393
0.91087541 0.91304440 0.00096849
0.91060503 0.66319510 0.00054027
0.66087107 0.91294229 0.00073625
0.16082855 0.66310748 0.00049358
0.66110149 0.16268300 0.00088512
0.41120128 0.41279122 0.00063220
0.41108761 0.16283655 0.00092120
0.16102807 0.41282815 0.00060776
0.74447435 0.74589489 0.07977190
0.74486616 0.49561083 0.07969623
0.49458159 0.74621521 0.07960788
0.99454622 0.49586112 0.07946059
0.49470452 0.99579469 0.07994349
0.24498372 0.24620388 0.07999569
0.24467430 0.99642648 0.07961857
0.99516604 0.24576647 0.07994084
0.49474612 0.49580174 0.07945400
0.24438637 0.74597282 0.07948583
0.24464369 0.49571413 0.07937161
0.99455421 0.74572326 0.07964038
0.74496703 0.24545066 0.07983998
0.74445095 0.99582196 0.08003446
0.49465160 0.24582229 0.07991047
0.99485828 0.99547127 0.08022695
0.32848406 0.32870421 0.15757877
0.07787311 0.57854837 0.15671915
0.07824603 0.32859165 0.15760321
0.82803159 0.57828457 0.15727589
0.57808207 0.07885788 0.15787523
0.57800647 0.82893948 0.15765623
0.32793652 0.07923758 0.15775347
0.82778811 0.82942095 0.15748312
0.57886634 0.57859634 0.15699175
0.57917324 0.32832870 0.15718345
0.32832927 0.57894719 0.15656887
0.82924533 0.32765987 0.15746795
0.32711397 0.83077877 0.15686034
0.07808331 0.07896977 0.15784766
0.07812079 0.82883513 0.15767224
0.82842102 0.07859638 0.15793587
0.41201491 0.41110129 0.23535027
0.41166679 0.16091586 0.23708837
0.15986107 0.41152693 0.23587773
0.66190288 0.16142120 0.23698589
0.16118775 0.66253797 0.23513810
0.91106035 0.91202035 0.23716510
0.90954882 0.66273671 0.23555246
0.66122188 0.91205890 0.23705049
0.16128359 0.16130548 0.23708171
0.91100795 0.41167033 0.23675754
0.91159336 0.16148523 0.23722517
0.66320230 0.41143493 0.23595666
0.41134739 0.91253381 0.23683826
0.41188531 0.66459985 0.23452806
0.16149519 0.91246420 0.23692035
0.66153875 0.66219030 0.23674877
0.53158400 0.41319684 0.32198449
0.45290058 0.55985445 0.30137949
0.24799158 0.50558352 0.32807644
0.10467412 0.63874930 0.32723831
0.45115361 0.49371684 0.31925199
0.15162999 0.54087995 0.31965490
0.60072397 0.36504222 0.37855016
0.33096152 0.49792363 0.39414543
0.47995163 0.42704457 0.40715213
position of ions in cartesian coordinates (Angst):
11.00267887 6.36662221 0.01917459
9.61909421 8.76662437 0.01482109
8.23311565 6.36703902 0.01789803
6.84496374 8.76747613 0.02375441
12.38792451 3.96475073 0.02040293
11.00458408 1.56255778 0.02947890
9.61873963 3.96451472 0.02124981
2.69012459 1.56588923 0.02248453
15.16019904 8.76662908 0.02813697
13.77217445 6.36769192 0.01569615
12.38786011 8.76564867 0.02138984
5.45899256 6.36685063 0.01433969
8.23139046 1.56200675 0.02571487
6.84723427 3.96342994 0.01836693
5.46036300 1.56348107 0.02676308
4.07379386 3.96378453 0.01765689
12.38874245 7.16173697 2.31756609
11.00564943 4.75862544 2.31536769
9.61998232 7.16481253 2.31280091
13.77521453 4.76102861 2.30852178
11.00487641 9.56115900 2.32255119
4.08092849 2.36393553 2.32406773
8.23631889 9.56722516 2.31311148
12.39569941 2.35973572 2.32247420
8.23365209 4.76045847 2.30833033
6.84474949 7.16248521 2.30925507
5.46030602 4.75961728 2.30593670
15.16040120 7.16008906 2.31374512
9.62001756 2.35670346 2.31954398
13.77394105 9.56142084 2.32519409
6.84685576 2.36027168 2.32159188
16.54823781 9.55805367 2.33078639
5.46402473 3.15606545 4.57804332
4.07052483 5.55495326 4.55306929
2.68903697 3.15498470 4.57875336
12.38599384 5.55242037 4.56924393
6.84628223 0.75715681 4.58665620
11.00348334 7.95909262 4.58029372
4.07504861 0.76080251 4.58311878
13.77545618 7.96371548 4.57526446
9.62525214 5.55541384 4.56098897
8.24130875 3.15245998 4.56655832
6.84951785 5.55878254 4.54870329
11.01012515 3.14603818 4.57482373
8.23205952 7.97675263 4.55717120
1.30346669 0.75823112 4.58585522
5.46072279 7.95809070 4.58075885
9.62031530 0.75464601 4.58841794
6.84688686 3.94720402 6.83749297
5.45613706 1.54503949 6.88798896
4.05364220 3.95129081 6.85281695
8.23328067 1.54989153 6.88501167
5.45981793 6.36138246 6.83132892
15.15657268 8.75679662 6.89021815
13.75792330 6.36329067 6.84336707
12.38685248 8.75716676 6.88688846
2.68232363 1.54878044 6.88779547
12.38232679 3.95266767 6.87837755
11.00192877 1.55050632 6.89196333
9.63362563 3.95040747 6.85511006
9.61915186 8.76172663 6.88072266
8.25070640 6.38117968 6.81360578
6.84867985 8.76105827 6.88310758
11.00523168 6.35804430 6.87812276
8.18415387 3.96732452 9.35442600
8.12478775 5.37546290 8.75580106
5.55213420 4.85437859 9.53141184
4.70138573 6.13297468 9.50706215
7.73878879 4.74044023 9.27504029
4.67944695 5.19327855 9.28674580
8.68375905 3.50496618 10.99779514
6.42955134 4.78083188 11.45087535
7.68847519 4.10028400 11.82875135
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231
k-point 2 : 0.3333-0.0000 0.0000 plane waves: 56149
k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149
k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196
maximum and minimum number of plane-waves per node : 3542 3485
maximum number of plane-waves: 56231
maximum index in each direction:
IXMAX= 18 IYMAX= 18 IZMAX= 47
IXMIN= -18 IYMIN= -18 IZMIN= -47
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
NGZ is ok and might be reduce to 192
parallel 3D FFT for wavefunctions:
minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 37 NGY = 37 NGZ = 95
(NGX =144 NGY =144 NGZ =384)
gives a total of 130055 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 674.0000000 magnetization 73.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 4617 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9000
total energy-change (2. order) : 0.4230570E+04 (-0.2539109E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 240,
dipolmoment 0.000000 0.000000 -0.000320 electrons x Angstroem
Tr[quadrupol] -14429.011137
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.003032 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65532434
Ewald energy TEWEN = 353109.50020699
-Hartree energ DENC = -403583.11563970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.07081938
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00040352
eigenvalues EBANDS = 2462.65704512
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4230.56990963 eV
energy without entropy = 4230.57031314 energy(sigma->0) = 4230.57004413
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10976
total energy-change (2. order) :-0.4333372E+04 (-0.3928539E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 240,
dipolmoment 0.000000 0.000000 -0.000320 electrons x Angstroem
Tr[quadrupol] -14429.011137
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.003032 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65532434
Ewald energy TEWEN = 353109.50020699
-Hartree energ DENC = -403583.11563970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.07081938
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00284446
eigenvalues EBANDS = -1870.71231279
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.80188923 eV
energy without entropy = -102.79904477 energy(sigma->0) = -102.80094108
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10240
total energy-change (2. order) :-0.3236525E+03 (-0.3023425E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 240,
dipolmoment 0.000000 0.000000 -0.000320 electrons x Angstroem
Tr[quadrupol] -14429.011137
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.003032 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65532434
Ewald energy TEWEN = 353109.50020699
-Hartree energ DENC = -403583.11563970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.07081938
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00916725
eigenvalues EBANDS = -2194.37678113
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.45434585 eV
energy without entropy = -426.46351310 energy(sigma->0) = -426.45740160
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10696
total energy-change (2. order) :-0.8459975E+01 (-0.8360019E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 240,
dipolmoment 0.000000 0.000000 -0.000320 electrons x Angstroem
Tr[quadrupol] -14429.011137
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.003032 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65532434
Ewald energy TEWEN = 353109.50020699
-Hartree energ DENC = -403583.11563970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.07081938
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01056106
eigenvalues EBANDS = -2202.83815026
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.91432118 eV
energy without entropy = -434.92488224 energy(sigma->0) = -434.91784153
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11280
total energy-change (2. order) :-0.3039214E+00 (-0.3031549E+00)
number of electron 674.0000008 magnetization 69.8684395
augmentation part 188.3867612 magnetization 53.6669676
DIPCOR: dipole corrections for dipol
direction 3 min pos 240,
dipolmoment 0.000000 0.000000 -0.000320 electrons x Angstroem
Tr[quadrupol] -14429.011137
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.003032 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99744E+01 rms(broyden)= 0.99740E+01
rms(prec ) = 0.10051E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65532434
Ewald energy TEWEN = 353109.50020699
-Hartree energ DENC = -403583.11563970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.07081938
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01057843
eigenvalues EBANDS = -2203.14208908
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.21824263 eV
energy without entropy = -435.22882105 energy(sigma->0) = -435.22176877
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9723
total energy-change (2. order) : 0.4640317E+02 (-0.1131950E+02)
number of electron 674.0000009 magnetization 67.2464426
augmentation part 199.5475601 magnetization 50.5811387
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.849484 electrons x Angstroem
Tr[quadrupol] -14416.164695
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.021111 eV
added-field ion interaction 12.218939 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73466E+01 rms(broyden)= 0.73460E+01
rms(prec ) = 0.79269E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8885
0.8885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.85011993
Ewald energy TEWEN = 353109.50020699
-Hartree energ DENC = -402749.66589925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.95316330
PAW double counting = 52100.21422859 -50392.25135801
entropy T*S EENTRO = 0.00712864
eigenvalues EBANDS = -2917.37329298
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.81506947 eV
energy without entropy = -388.82219811 energy(sigma->0) = -388.81744568
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11431
total energy-change (2. order) :-0.4386279E+03 (-0.4698453E+02)
number of electron 674.0000007 magnetization 65.7706014
augmentation part 181.5691847 magnetization 46.3490112
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -6.761865 electrons x Angstroem
Tr[quadrupol] -14435.697704
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.337647 eV
added-field ion interaction -97.262405 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15197E+02 rms(broyden)= 0.15197E+02
rms(prec ) = 0.20508E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5884
1.0382 0.1387
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1255.05224036
Ewald energy TEWEN = 353109.50020699
-Hartree energ DENC = -403560.56461343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.91178287
PAW double counting = 55874.72278776 -54198.22359009
entropy T*S EENTRO = -0.00919335
eigenvalues EBANDS = -2395.78321232
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -827.44295788 eV
energy without entropy = -827.43376453 energy(sigma->0) = -827.43989343
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9960
total energy-change (2. order) : 0.3325660E+03 (-0.1092821E+02)
number of electron 674.0000009 magnetization 62.8987090
augmentation part 195.3969815 magnetization 50.8549028
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 1.520850 electrons x Angstroem
Tr[quadrupol] -14432.699064
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.067668 eV
added-field ion interaction 35.488834 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91584E+01 rms(broyden)= 0.91581E+01
rms(prec ) = 0.10255E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6129
1.3635 0.3098 0.1654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1389.07345862
Ewald energy TEWEN = 353109.50020699
-Hartree energ DENC = -403373.50608938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.89344452
PAW double counting = 57790.64832609 -56138.20750925
entropy T*S EENTRO = -0.00855580
eigenvalues EBANDS = -2360.22083642
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -494.87692130 eV
energy without entropy = -494.86836551 energy(sigma->0) = -494.87406937
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10164
total energy-change (2. order) : 0.6140013E+02 (-0.6718684E+01)
number of electron 674.0000008 magnetization 59.9594770
augmentation part 199.2871810 magnetization 50.0189485
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -1.095132 electrons x Angstroem
Tr[quadrupol] -14413.186962
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.035087 eV
added-field ion interaction -32.089715 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63701E+01 rms(broyden)= 0.63697E+01
rms(prec ) = 0.87826E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7167
1.7013 0.6837 0.3616 0.1201
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.52749050
Ewald energy TEWEN = 353109.50020699
-Hartree energ DENC = -402754.19104451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.14493133
PAW double counting = 60605.48784060 -58983.39536801
entropy T*S EENTRO = -0.00370017
eigenvalues EBANDS = -2824.49777777
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.47678772 eV
energy without entropy = -433.47308756 energy(sigma->0) = -433.47555433
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10321
total energy-change (2. order) : 0.5936094E+02 (-0.3917207E+01)
number of electron 674.0000009 magnetization 57.6862510
augmentation part 199.9991958 magnetization 41.4890430
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -2.124267 electrons x Angstroem
Tr[quadrupol] -14440.806069
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.132016 eV
added-field ion interaction -74.921649 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30309E+01 rms(broyden)= 0.30308E+01
rms(prec ) = 0.42214E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7239
1.8174 0.6697 0.6697 0.3401 0.1225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1278.59862781
Ewald energy TEWEN = 353109.50020699
-Hartree energ DENC = -403415.25477267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.80787875
PAW double counting = 61242.87426959 -59615.48288190
entropy T*S EENTRO = 0.01165808
eigenvalues EBANDS = -2071.12147240
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.11585244 eV
energy without entropy = -374.12751052 energy(sigma->0) = -374.11973846
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10414
total energy-change (2. order) :-0.1447176E+02 (-0.1906547E+01)
number of electron 674.0000009 magnetization 56.2872474
augmentation part 200.7044074 magnetization 40.6778298
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.141075 electrons x Angstroem
Tr[quadrupol] -14446.009865
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000582 eV
added-field ion interaction -4.975619 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45153E+01 rms(broyden)= 0.45145E+01
rms(prec ) = 0.60849E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7178
2.1746 0.7089 0.5029 0.5029 0.1229 0.2943
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.67609149
Ewald energy TEWEN = 353109.50020699
-Hartree energ DENC = -403448.01086081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.89244507
PAW double counting = 61892.81496964 -60269.61521782
entropy T*S EENTRO = -0.00750022
eigenvalues EBANDS = -2115.78837547
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.58760781 eV
energy without entropy = -388.58010759 energy(sigma->0) = -388.58510774
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9946
total energy-change (2. order) : 0.1554387E+02 (-0.4974968E+00)
number of electron 674.0000009 magnetization 55.2447237
augmentation part 200.8597534 magnetization 40.0368351
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.083682 electrons x Angstroem
Tr[quadrupol] -14440.744562
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000205 eV
added-field ion interaction -2.701724 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25027E+01 rms(broyden)= 0.25025E+01
rms(prec ) = 0.31047E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6724
2.0380 0.5305 0.5305 0.6014 0.6014 0.1228 0.2822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.95036340
Ewald energy TEWEN = 353109.50020699
-Hartree energ DENC = -403355.24058287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.64031052
PAW double counting = 62511.34356754 -60895.49786888
entropy T*S EENTRO = -0.01108372
eigenvalues EBANDS = -2187.67928038
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.04373408 eV
energy without entropy = -373.03265036 energy(sigma->0) = -373.04003951
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10189
total energy-change (2. order) : 0.1757472E+01 (-0.1966256E+00)
number of electron 674.0000009 magnetization 54.2758990
augmentation part 201.1916306 magnetization 38.2632334
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.163407 electrons x Angstroem
Tr[quadrupol] -14435.247625
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000781 eV
added-field ion interaction 4.300622 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17378E+01 rms(broyden)= 0.17378E+01
rms(prec ) = 0.21523E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6417
2.0640 0.6442 0.6442 0.4991 0.4991 0.1229 0.3937 0.2665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.95213359
Ewald energy TEWEN = 353109.50020699
-Hartree energ DENC = -403228.59707968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.21093007
PAW double counting = 62281.18279046 -60663.15441001
entropy T*S EENTRO = -0.01110960
eigenvalues EBANDS = -2321.32035719
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.28626205 eV
energy without entropy = -371.27515245 energy(sigma->0) = -371.28255885
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10183
total energy-change (2. order) :-0.2535247E+01 (-0.1265684E+00)
number of electron 674.0000009 magnetization 52.0588432
augmentation part 201.0929660 magnetization 36.0454813
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.256374 electrons x Angstroem
Tr[quadrupol] -14432.237726
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001923 eV
added-field ion interaction 7.512315 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13212E+01 rms(broyden)= 0.13211E+01
rms(prec ) = 0.14673E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6539
2.1236 0.8329 0.8329 0.5556 0.4566 0.4566 0.1229 0.2886 0.2156
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.16268421
Ewald energy TEWEN = 353109.50020699
-Hartree energ DENC = -403170.89446150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.18708821
PAW double counting = 62337.38309270 -60719.57808915
entropy T*S EENTRO = -0.00750506
eigenvalues EBANDS = -2381.52515910
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.82150939 eV
energy without entropy = -373.81400433 energy(sigma->0) = -373.81900770
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10681
total energy-change (2. order) :-0.6523085E+01 (-0.1744228E+00)
number of electron 674.0000009 magnetization 49.8899201
augmentation part 201.1169051 magnetization 34.6532940
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.284540 electrons x Angstroem
Tr[quadrupol] -14427.830935
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002369 eV
added-field ion interaction 15.978324 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15048E+01 rms(broyden)= 0.15047E+01
rms(prec ) = 0.18062E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6840
2.0866 0.8750 0.8750 0.6740 0.6740 0.5299 0.5299 0.1229 0.2679 0.2049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.62824789
Ewald energy TEWEN = 353109.50020699
-Hartree energ DENC = -403091.48825138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.69615073
PAW double counting = 62535.36239981 -60918.74247195
entropy T*S EENTRO = -0.01815648
eigenvalues EBANDS = -2470.23335307
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.34459414 eV
energy without entropy = -380.32643766 energy(sigma->0) = -380.33854198
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10933
total energy-change (2. order) :-0.4276899E+01 (-0.2022349E+00)
number of electron 674.0000009 magnetization 47.9155460
augmentation part 200.6788458 magnetization 32.3268667
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.113393 electrons x Angstroem
Tr[quadrupol] -14429.020901
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000376 eV
added-field ion interaction 7.382556 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12935E+01 rms(broyden)= 0.12935E+01
rms(prec ) = 0.15852E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6975
2.1610 0.9870 0.9870 0.7035 0.7035 0.7925 0.1229 0.3593 0.3593 0.2990
0.1982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.03447283
Ewald energy TEWEN = 353109.50020699
-Hartree energ DENC = -403149.92495223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.17575036
PAW double counting = 62470.62058640 -60851.05514996
entropy T*S EENTRO = -0.00693623
eigenvalues EBANDS = -2407.91610488
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.62149340 eV
energy without entropy = -384.61455717 energy(sigma->0) = -384.61918132
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10675
total energy-change (2. order) :-0.3001739E+01 (-0.1264972E+00)
number of electron 674.0000009 magnetization 45.3874229
augmentation part 200.3168140 magnetization 30.1297957
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.040322 electrons x Angstroem
Tr[quadrupol] -14430.730989
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000048 eV
added-field ion interaction 1.422118 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10294E+01 rms(broyden)= 0.10294E+01
rms(prec ) = 0.12662E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7324
2.3164 1.2985 1.2985 0.6955 0.6955 0.7806 0.4254 0.4254 0.1229 0.2844
0.2516 0.1939
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.07436314
Ewald energy TEWEN = 353109.50020699
-Hartree energ DENC = -403213.41596875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.99477043
PAW double counting = 62469.90474553 -60849.14798549
entropy T*S EENTRO = -0.00514030
eigenvalues EBANDS = -2340.47885710
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.62323223 eV
energy without entropy = -387.61809193 energy(sigma->0) = -387.62151880
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11009
total energy-change (2. order) :-0.4036297E+01 (-0.1232493E+00)
number of electron 674.0000009 magnetization 43.2449949
augmentation part 200.2295706 magnetization 28.7311077
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.034663 electrons x Angstroem
Tr[quadrupol] -14431.362757
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000035 eV
added-field ion interaction -1.843065 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96550E+00 rms(broyden)= 0.96548E+00
rms(prec ) = 0.12119E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7335
2.1850 2.0334 1.0398 0.7216 0.7216 0.7088 0.4709 0.4709 0.1229 0.3456
0.2611 0.2611 0.1933
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.80919247
Ewald energy TEWEN = 353109.50020699
-Hartree energ DENC = -403234.92290711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.15017181
PAW double counting = 62462.18076585 -60841.43111275
entropy T*S EENTRO = -0.00660256
eigenvalues EBANDS = -2316.88987721
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.65952920 eV
energy without entropy = -391.65292663 energy(sigma->0) = -391.65732834
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10990
total energy-change (2. order) :-0.2955668E+01 (-0.9465292E-01)
number of electron 674.0000009 magnetization 41.6935189
augmentation part 200.3041725 magnetization 28.0605494
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.020545 electrons x Angstroem
Tr[quadrupol] -14430.987187
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000012 eV
added-field ion interaction -1.153710 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73539E+00 rms(broyden)= 0.73538E+00
rms(prec ) = 0.89605E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7232
2.2855 2.0953 0.7689 0.7689 0.9226 0.7684 0.5104 0.5104 0.1229 0.3316
0.3316 0.2911 0.2238 0.1933
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.49857055
Ewald energy TEWEN = 353109.50020699
-Hartree energ DENC = -403219.09513681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.83877385
PAW double counting = 62355.32228427 -60734.03010058
entropy T*S EENTRO = -0.00972126
eigenvalues EBANDS = -2334.59070738
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.61519706 eV
energy without entropy = -394.60547579 energy(sigma->0) = -394.61195663
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10505
total energy-change (2. order) :-0.2061447E+01 (-0.3696997E-01)
number of electron 674.0000009 magnetization 40.0639490
augmentation part 200.4024254 magnetization 27.1019610
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.067287 electrons x Angstroem
Tr[quadrupol] -14430.413281
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000132 eV
added-field ion interaction 3.577747 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67396E+00 rms(broyden)= 0.67395E+00
rms(prec ) = 0.78619E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7194
2.5028 1.9367 0.8339 0.8339 0.8641 0.8641 0.5407 0.5407 0.3794 0.3794
0.1229 0.2942 0.2571 0.2485 0.1931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.22990731
Ewald energy TEWEN = 353109.50020699
-Hartree energ DENC = -403197.05948982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.13604868
PAW double counting = 62293.01815553 -60671.59508880
entropy T*S EENTRO = -0.01567699
eigenvalues EBANDS = -2361.84134013
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.67664391 eV
energy without entropy = -396.66096692 energy(sigma->0) = -396.67141825
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10915
total energy-change (2. order) :-0.1751258E+01 (-0.3644123E-01)
number of electron 674.0000009 magnetization 37.0074115
augmentation part 200.4675180 magnetization 24.7893081
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.138431 electrons x Angstroem
Tr[quadrupol] -14429.842504
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000561 eV
added-field ion interaction 7.360524 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69590E+00 rms(broyden)= 0.69590E+00
rms(prec ) = 0.80998E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7625
2.7047 1.9836 1.1269 1.1269 0.7074 0.7074 0.7453 0.7453 0.4785 0.4785
0.1229 0.3446 0.2808 0.2454 0.1930 0.2094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.01225630
Ewald energy TEWEN = 353109.50020699
-Hartree energ DENC = -403179.26244649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.83751500
PAW double counting = 62259.16841270 -60637.80148725
entropy T*S EENTRO = -0.01601619
eigenvalues EBANDS = -2383.81697625
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.42790188 eV
energy without entropy = -398.41188569 energy(sigma->0) = -398.42256315
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12023
total energy-change (2. order) :-0.2520260E+01 (-0.8603594E-01)
number of electron 674.0000009 magnetization 33.5040815
augmentation part 200.4971197 magnetization 22.3979120
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.198033 electrons x Angstroem
Tr[quadrupol] -14429.326154
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001147 eV
added-field ion interaction 9.347926 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73530E+00 rms(broyden)= 0.73529E+00
rms(prec ) = 0.85212E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8151
3.1144 2.3057 1.4010 1.4010 0.7479 0.7479 0.7245 0.5517 0.5517 0.5165
0.1229 0.3767 0.3767 0.2817 0.2394 0.1932 0.2035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.99907169
Ewald energy TEWEN = 353109.50020699
-Hartree energ DENC = -403166.97891817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.11057381
PAW double counting = 62180.74632681 -60558.95602224
entropy T*S EENTRO = -0.01328292
eigenvalues EBANDS = -2399.30675080
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.94816151 eV
energy without entropy = -400.93487859 energy(sigma->0) = -400.94373387
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12333
total energy-change (2. order) :-0.2517203E+01 (-0.9803571E-01)
number of electron 674.0000009 magnetization 29.0618248
augmentation part 200.3835938 magnetization 19.2354445
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.157310 electrons x Angstroem
Tr[quadrupol] -14429.878643
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000724 eV
added-field ion interaction 6.956290 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59613E+00 rms(broyden)= 0.59613E+00
rms(prec ) = 0.66258E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9034
4.7118 2.2454 1.5639 1.5639 0.7767 0.7767 0.7753 0.5691 0.5691 0.5970
0.3964 0.3964 0.1229 0.2870 0.2762 0.2400 0.1930 0.2007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.60785875
Ewald energy TEWEN = 353109.50020699
-Hartree energ DENC = -403179.47995799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.39527295
PAW double counting = 62061.80608210 -60438.86931641
entropy T*S EENTRO = -0.01392265
eigenvalues EBANDS = -2386.36222138
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.46536431 eV
energy without entropy = -403.45144166 energy(sigma->0) = -403.46072343
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12723
total energy-change (2. order) :-0.3279649E+01 (-0.1148414E+00)
number of electron 674.0000009 magnetization 25.9418205
augmentation part 200.2538059 magnetization 17.7856983
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.066301 electrons x Angstroem
Tr[quadrupol] -14431.178099
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000129 eV
added-field ion interaction 2.931859 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53318E+00 rms(broyden)= 0.53317E+00
rms(prec ) = 0.56203E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9290
5.6448 2.2600 1.6099 1.6099 0.7899 0.7899 0.6906 0.6906 0.5829 0.5829
0.4085 0.4085 0.1229 0.3078 0.2846 0.2468 0.2273 0.1931 0.2008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.58402317
Ewald energy TEWEN = 353109.50020699
-Hartree energ DENC = -403202.94784026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.85296616
PAW double counting = 61971.29126174 -60347.75252215
entropy T*S EENTRO = -0.02050894
eigenvalues EBANDS = -2360.20323376
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.74501374 eV
energy without entropy = -406.72450479 energy(sigma->0) = -406.73817742
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11767
total energy-change (2. order) :-0.2108115E+01 (-0.4935229E-01)
number of electron 674.0000009 magnetization 24.4043634
augmentation part 200.1912970 magnetization 17.5604065
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.023363 electrons x Angstroem
Tr[quadrupol] -14432.341914
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000016 eV
added-field ion interaction -1.033098 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47416E+00 rms(broyden)= 0.47415E+00
rms(prec ) = 0.48110E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9110
5.8815 2.3016 1.6417 1.6417 0.7963 0.7963 0.6785 0.6785 0.5903 0.5903
0.4156 0.4156 0.1229 0.2968 0.2968 0.2727 0.2347 0.1929 0.2043 0.1719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.61917826
Ewald energy TEWEN = 353109.50020699
-Hartree energ DENC = -403221.53471525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.09368384
PAW double counting = 61912.52245872 -60288.72968310
entropy T*S EENTRO = -0.02767883
eigenvalues EBANDS = -2338.24721289
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.85312894 eV
energy without entropy = -408.82545012 energy(sigma->0) = -408.84390267
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10880
total energy-change (2. order) :-0.1197885E+01 (-0.1229852E-01)
number of electron 674.0000009 magnetization 23.1513605
augmentation part 200.1594101 magnetization 17.0443152
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.106396 electrons x Angstroem
Tr[quadrupol] -14433.112998
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000331 eV
added-field ion interaction -4.704874 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46345E+00 rms(broyden)= 0.46344E+00
rms(prec ) = 0.46750E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8702
5.9016 2.3058 1.6440 1.6440 0.7967 0.7967 0.6763 0.6763 0.5908 0.5908
0.4118 0.4118 0.1229 0.2903 0.2903 0.2705 0.2315 0.1929 0.2053 0.1616
0.0615
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.94708724
Ewald energy TEWEN = 353109.50020699
-Hartree energ DENC = -403234.09612836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.05038594
PAW double counting = 61879.49313369 -60255.52621744
entropy T*S EENTRO = -0.02931462
eigenvalues EBANDS = -2322.34080088
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.05101412 eV
energy without entropy = -410.02169951 energy(sigma->0) = -410.04124259
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10793
total energy-change (2. order) :-0.6022097E+00 (-0.6392877E-02)
number of electron 674.0000009 magnetization 22.4282377
augmentation part 200.1462992 magnetization 16.9237315
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.156437 electrons x Angstroem
Tr[quadrupol] -14433.773003
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000716 eV
added-field ion interaction -5.517439 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46906E+00 rms(broyden)= 0.46906E+00
rms(prec ) = 0.47398E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8548
5.8369 2.3001 1.6345 1.6345 0.7970 0.7970 0.6768 0.6768 0.5928 0.5928
0.3558 0.4274 0.4274 0.1229 0.2995 0.2995 0.2705 0.2451 0.2451 0.1948
0.1948 0.1834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.13413807
Ewald energy TEWEN = 353109.50020699
-Hartree energ DENC = -403242.65137069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.53505332
PAW double counting = 61854.13572066 -60230.04720139
entropy T*S EENTRO = -0.03016212
eigenvalues EBANDS = -2313.18024197
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.65322382 eV
energy without entropy = -410.62306170 energy(sigma->0) = -410.64316978
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10547
total energy-change (2. order) :-0.2642922E+00 (-0.1856478E-02)
number of electron 674.0000009 magnetization 24.9997786
augmentation part 200.1353726 magnetization 19.8846937
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.183098 electrons x Angstroem
Tr[quadrupol] -14434.130903
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000981 eV
added-field ion interaction -5.911453 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47836E+00 rms(broyden)= 0.47836E+00
rms(prec ) = 0.48324E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9411
5.7347 2.3743 2.2236 1.5656 1.5656 0.8048 0.8048 0.7718 0.7718 0.6590
0.6590 0.5708 0.5708 0.4037 0.4037 0.1229 0.3021 0.2811 0.2501 0.2377
0.1931 0.2005 0.1747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.73985905
Ewald energy TEWEN = 353109.50020699
-Hartree energ DENC = -403247.12204129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.29391054
PAW double counting = 61846.13603723 -60222.01980410
entropy T*S EENTRO = -0.02981617
eigenvalues EBANDS = -2308.36650158
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.91751601 eV
energy without entropy = -410.88769984 energy(sigma->0) = -410.90757728
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12099
total energy-change (2. order) : 0.4211843E+00 (-0.8496793E-02)
number of electron 674.0000009 magnetization 27.9097731
augmentation part 200.1752315 magnetization 21.3184552
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.098174 electrons x Angstroem
Tr[quadrupol] -14433.077505
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000282 eV
added-field ion interaction -3.755444 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47148E+00 rms(broyden)= 0.47148E+00
rms(prec ) = 0.48088E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9879
5.8354 3.7412 2.2380 1.5372 1.5372 0.9949 0.9949 0.7882 0.7882 0.6355
0.6355 0.5789 0.5789 0.4110 0.4110 0.1229 0.3046 0.2843 0.2497 0.2424
0.2299 0.1931 0.2003 0.1753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.89656701
Ewald energy TEWEN = 353109.50020699
-Hartree energ DENC = -403233.04715054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.71498313
PAW double counting = 61882.23808138 -60258.39629776
entropy T*S EENTRO = -0.02771909
eigenvalues EBANDS = -2324.32563609
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.49633167 eV
energy without entropy = -410.46861258 energy(sigma->0) = -410.48709197
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12758
total energy-change (2. order) : 0.2059231E-02 (-0.9813388E-02)
number of electron 674.0000009 magnetization 31.2989586
augmentation part 200.2008343 magnetization 23.0858262
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.042364 electrons x Angstroem
Tr[quadrupol] -14432.392917
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000053 eV
added-field ion interaction -1.746970 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47458E+00 rms(broyden)= 0.47457E+00
rms(prec ) = 0.49243E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0688
6.1625 5.6262 2.4136 1.5130 1.5130 1.1707 1.1707 0.7821 0.7821 0.5945
0.5945 0.5983 0.5983 0.4185 0.4185 0.4158 0.1229 0.3033 0.2756 0.2565
0.2377 0.2005 0.1931 0.1743 0.1830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.90526990
Ewald energy TEWEN = 353109.50020699
-Hartree energ DENC = -403223.41331387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.92641566
PAW double counting = 61907.06076876 -60283.40102505
entropy T*S EENTRO = -0.01668391
eigenvalues EBANDS = -2336.00654425
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.49427244 eV
energy without entropy = -410.47758854 energy(sigma->0) = -410.48871114
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14398
total energy-change (2. order) :-0.6467653E+00 (-0.2069506E-01)
number of electron 674.0000009 magnetization 33.0381524
augmentation part 200.2204178 magnetization 23.4589831
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.003440 electrons x Angstroem
Tr[quadrupol] -14432.026780
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.121324 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58148E+00 rms(broyden)= 0.58147E+00
rms(prec ) = 0.65180E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0836
6.9915 5.9533 2.4628 1.5250 1.5250 1.1792 1.1792 0.7814 0.7814 0.6026
0.6026 0.6041 0.6041 0.4229 0.4229 0.4001 0.1229 0.3043 0.2677 0.2677
0.2365 0.1931 0.1995 0.2080 0.1741 0.1626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.53096817
Ewald energy TEWEN = 353109.50020699
-Hartree energ DENC = -403216.18778715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.90940072
PAW double counting = 61886.18070904 -60262.30177518
entropy T*S EENTRO = -0.01512548
eigenvalues EBANDS = -2345.70826816
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.14103773 eV
energy without entropy = -411.12591225 energy(sigma->0) = -411.13599590
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10469
total energy-change (2. order) :-0.1799043E+00 (-0.1647011E-02)
number of electron 674.0000009 magnetization 22.0847192
augmentation part 200.2235870 magnetization 12.0874886
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.037636 electrons x Angstroem
Tr[quadrupol] -14431.441128
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000041 eV
added-field ion interaction 1.439675 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62893E+00 rms(broyden)= 0.62893E+00
rms(prec ) = 0.69270E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9991
7.2348 3.1397 2.3459 1.5787 1.5787 1.0425 1.1919 1.1919 0.7845 0.7845
0.6116 0.6116 0.6153 0.6153 0.5593 0.4106 0.4106 0.1229 0.3334 0.2978
0.2801 0.2497 0.2381 0.1931 0.2004 0.1742 0.1776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.09192624
Ewald energy TEWEN = 353109.50020699
-Hartree energ DENC = -403207.08639595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.85631311
PAW double counting = 61900.03062139 -60276.20557010
entropy T*S EENTRO = -0.01257126
eigenvalues EBANDS = -2356.44610571
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.32094198 eV
energy without entropy = -411.30837072 energy(sigma->0) = -411.31675156
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16060
total energy-change (2. order) :-0.6531465E+00 (-0.6476747E-01)
number of electron 674.0000009 magnetization 14.7865017
augmentation part 200.1372044 magnetization 8.6609944
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.351377 electrons x Angstroem
Tr[quadrupol] -14436.336252
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003612 eV
added-field ion interaction -12.392850 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61199E+00 rms(broyden)= 0.61196E+00
rms(prec ) = 0.71839E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0851
9.5073 2.2824 2.2824 2.2459 1.7163 1.7163 1.2277 1.2277 0.7882 0.7882
0.7188 0.7188 0.5763 0.5763 0.5323 0.4129 0.4129 0.4028 0.1229 0.3121
0.3044 0.2767 0.2511 0.2380 0.1931 0.2004 0.1741 0.1779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.25583020
Ewald energy TEWEN = 353109.50020699
-Hartree energ DENC = -403282.17719813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.86504868
PAW double counting = 61815.06596912 -60190.91198274
entropy T*S EENTRO = -0.02025932
eigenvalues EBANDS = -2267.50233665
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.97408852 eV
energy without entropy = -411.95382920 energy(sigma->0) = -411.96733542
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15377
total energy-change (2. order) :-0.6561286E+00 (-0.3626127E-01)
number of electron 674.0000009 magnetization 14.9755240
augmentation part 199.2685335 magnetization 12.2160557
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.635181 electrons x Angstroem
Tr[quadrupol] -14439.796409
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011803 eV
added-field ion interaction -18.612170 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98280E+00 rms(broyden)= 0.98008E+00
rms(prec ) = 0.11133E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0460
9.4844 2.2740 2.2740 2.2186 1.6939 1.6939 1.2384 1.2384 0.7882 0.7882
0.7209 0.7209 0.5762 0.5762 0.5316 0.4122 0.4122 0.4054 0.1229 0.0387
0.3066 0.3066 0.2764 0.2511 0.2380 0.2004 0.1931 0.1741 0.1779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.02831955
Ewald energy TEWEN = 353109.50020699
-Hartree energ DENC = -403329.52438110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.25681163
PAW double counting = 61787.77685743 -60163.82267986
entropy T*S EENTRO = -0.01055297
eigenvalues EBANDS = -2213.78543212
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.63021713 eV
energy without entropy = -412.61966416 energy(sigma->0) = -412.62669948
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11075
total energy-change (2. order) :-0.1015626E+01 (-0.2121507E-02)
number of electron 674.0000009 magnetization 13.4794169
augmentation part 199.2670465 magnetization 10.6378473
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.609344 electrons x Angstroem
Tr[quadrupol] -14438.736369
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010863 eV
added-field ion interaction -39.671803 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99360E+00 rms(broyden)= 0.99350E+00
rms(prec ) = 0.11310E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0473
9.9261 2.3873 2.3873 2.1591 1.6669 1.6669 1.2640 1.2640 0.7874 0.7874
0.7189 0.7189 0.5792 0.5792 0.4973 0.4406 0.4054 0.4054 0.2707 0.2707
0.1229 0.3037 0.2996 0.2754 0.2511 0.2380 0.1931 0.2004 0.1741 0.1779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1313.96962718
Ewald energy TEWEN = 353109.50020699
-Hartree energ DENC = -403332.35018592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.31373488
PAW double counting = 61791.67411830 -60167.75014291
entropy T*S EENTRO = -0.01284470
eigenvalues EBANDS = -2189.94099050
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.64584335 eV
energy without entropy = -413.63299865 energy(sigma->0) = -413.64156178
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12624
total energy-change (2. order) : 0.2531408E+00 (-0.5321446E-02)
number of electron 674.0000009 magnetization 6.4195856
augmentation part 200.0700280 magnetization 3.8152911
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.496299 electrons x Angstroem
Tr[quadrupol] -14438.166902
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007206 eV
added-field ion interaction -39.715795 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73203E+00 rms(broyden)= 0.72868E+00
rms(prec ) = 0.90237E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1433
13.3599 2.4328 2.4328 2.0135 1.7745 1.7745 1.2407 1.2407 0.7902 0.7902
0.7395 0.7395 0.5635 0.5635 0.5280 0.3256 0.3256 0.4335 0.4335 0.3750
0.3750 0.1229 0.3045 0.2763 0.2570 0.2387 0.2445 0.2004 0.1931 0.1742
0.1780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1313.92929144
Ewald energy TEWEN = 353109.50020699
-Hartree energ DENC = -403316.42890821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.57873809
PAW double counting = 61803.41861747 -60179.54170573
entropy T*S EENTRO = -0.01272075
eigenvalues EBANDS = -2205.78685512
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.39270252 eV
energy without entropy = -413.37998176 energy(sigma->0) = -413.38846227
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14750
total energy-change (2. order) : 0.3246562E+00 (-0.1453150E-01)
number of electron 674.0000009 magnetization 4.3943902
augmentation part 200.0963698 magnetization 3.3389426
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.566466 electrons x Angstroem
Tr[quadrupol] -14439.552055
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009388 eV
added-field ion interaction -48.711147 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61845E+00 rms(broyden)= 0.61829E+00
rms(prec ) = 0.82120E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1375
14.1834 2.3813 2.3813 2.0097 1.8380 1.8380 1.2056 1.2056 0.7913 0.7913
0.7324 0.7324 0.5516 0.5516 0.5736 0.3408 0.3408 0.4199 0.4199 0.3568
0.3568 0.1229 0.3043 0.2741 0.2563 0.2373 0.2292 0.2292 0.2004 0.1931
0.1741 0.1779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1304.93175801
Ewald energy TEWEN = 353109.50020699
-Hartree energ DENC = -403327.97549293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.89889422
PAW double counting = 61792.81557645 -60169.26068837
entropy T*S EENTRO = 0.01162819
eigenvalues EBANDS = -2184.94056222
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.06804633 eV
energy without entropy = -413.07967453 energy(sigma->0) = -413.07192240
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11273
total energy-change (2. order) :-0.1828462E+00 (-0.1981761E-02)
number of electron 674.0000009 magnetization 4.0944107
augmentation part 200.1139119 magnetization 3.3673971
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.652867 electrons x Angstroem
Tr[quadrupol] -14441.135406
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012470 eV
added-field ion interaction -28.869983 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51964E+00 rms(broyden)= 0.51963E+00
rms(prec ) = 0.68464E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1268
14.3654 2.3825 2.3825 2.0125 1.8608 1.8608 1.2052 1.2052 0.7903 0.7903
0.7124 0.7124 0.5869 0.5572 0.5572 0.5066 0.5066 0.4088 0.4088 0.2691
0.2691 0.1229 0.3600 0.3249 0.3002 0.2757 0.2519 0.2378 0.1931 0.2003
0.2139 0.1742 0.1781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.76983936
Ewald energy TEWEN = 353109.50020699
-Hartree energ DENC = -403327.32625194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.58967463
PAW double counting = 61782.89025083 -60159.45199110
entropy T*S EENTRO = 0.00885845
eigenvalues EBANDS = -2205.18211307
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.25089253 eV
energy without entropy = -413.25975098 energy(sigma->0) = -413.25384535
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10546
total energy-change (2. order) :-0.1512400E+00 (-0.7666250E-03)
number of electron 674.0000009 magnetization 4.3310219
augmentation part 200.1272792 magnetization 3.6783154
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.689947 electrons x Angstroem
Tr[quadrupol] -14441.751519
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013926 eV
added-field ion interaction -16.099821 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48658E+00 rms(broyden)= 0.48658E+00
rms(prec ) = 0.63385E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1539
15.0749 2.4641 2.4641 1.9681 1.8996 1.8996 1.2876 1.2876 0.8431 0.8431
0.7646 0.7646 0.6947 0.6947 0.5807 0.5807 0.5777 0.4312 0.4158 0.4158
0.2899 0.2899 0.1229 0.3380 0.3027 0.2775 0.2550 0.2385 0.2460 0.2004
0.1931 0.1781 0.1739 0.1736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.53854554
Ewald energy TEWEN = 353109.50020699
-Hartree energ DENC = -403321.29932777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.39921517
PAW double counting = 61785.03856535 -60161.69542801
entropy T*S EENTRO = 0.00719299
eigenvalues EBANDS = -2223.84173610
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.40213253 eV
energy without entropy = -413.40932552 energy(sigma->0) = -413.40453019
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12361
total energy-change (2. order) :-0.4981747E+00 (-0.2620055E-02)
number of electron 674.0000009 magnetization 3.8676092
augmentation part 200.1673278 magnetization 3.2168311
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.598759 electrons x Angstroem
Tr[quadrupol] -14440.288513
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010488 eV
added-field ion interaction -30.050266 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53271E+00 rms(broyden)= 0.53271E+00
rms(prec ) = 0.71971E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2097
17.0157 2.4071 2.4071 2.2189 2.2189 1.6686 1.4117 1.4117 0.9543 0.9543
0.7866 0.7866 0.7179 0.7179 0.6213 0.5744 0.5744 0.4587 0.4587 0.2936
0.2936 0.3832 0.3832 0.1229 0.3088 0.2833 0.2772 0.2488 0.2379 0.2338
0.2004 0.1931 0.1780 0.1742 0.1644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.59153838
Ewald energy TEWEN = 353109.50020699
-Hartree energ DENC = -403300.29041961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.93954124
PAW double counting = 61807.86471337 -60184.88434347
entropy T*S EENTRO = 0.00600942
eigenvalues EBANDS = -2230.57818688
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.90030725 eV
energy without entropy = -413.90631667 energy(sigma->0) = -413.90231039
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13621
total energy-change (2. order) :-0.2006527E+00 (-0.5730338E-02)
number of electron 674.0000009 magnetization 2.6754936
augmentation part 200.2306290 magnetization 2.1366101
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.586401 electrons x Angstroem
Tr[quadrupol] -14439.995952
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010060 eV
added-field ion interaction -15.433189 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38945E+00 rms(broyden)= 0.38945E+00
rms(prec ) = 0.51549E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2807
19.9616 2.5288 2.5288 2.2665 2.2665 1.5177 1.3643 1.3643 1.0743 1.0743
0.7890 0.7890 0.7019 0.7019 0.5798 0.5798 0.6264 0.5011 0.5011 0.2927
0.2927 0.3989 0.3989 0.3808 0.1229 0.3061 0.2901 0.2761 0.2502 0.2379
0.2315 0.2004 0.1931 0.1780 0.1742 0.1641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.20904320
Ewald energy TEWEN = 353109.50020699
-Hartree energ DENC = -403261.94766741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.51717098
PAW double counting = 61844.60089594 -60222.32004158
entropy T*S EENTRO = 0.00347412
eigenvalues EBANDS = -2282.61467554
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.10095999 eV
energy without entropy = -414.10443411 energy(sigma->0) = -414.10211803
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12264
total energy-change (2. order) :-0.3273621E+00 (-0.2190257E-02)
number of electron 674.0000009 magnetization 2.6458689
augmentation part 200.2499309 magnetization 2.3258394
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.548927 electrons x Angstroem
Tr[quadrupol] -14439.185596
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008815 eV
added-field ion interaction -24.273726 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35761E+00 rms(broyden)= 0.35761E+00
rms(prec ) = 0.47356E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2953
21.1110 2.5572 2.5572 2.2137 2.2137 1.4952 1.4316 1.4316 1.1662 1.1662
0.7940 0.7940 0.7154 0.7154 0.5972 0.5972 0.5517 0.5517 0.5543 0.4273
0.3999 0.3999 0.2926 0.2926 0.1229 0.3038 0.3038 0.2777 0.2680 0.2492
0.2378 0.2272 0.2004 0.1931 0.1780 0.1742 0.1642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.36975154
Ewald energy TEWEN = 353109.50020699
-Hartree energ DENC = -403245.11783548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.10068104
PAW double counting = 61843.77870138 -60221.69801312
entropy T*S EENTRO = 0.00253021
eigenvalues EBANDS = -2290.31497798
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.42832210 eV
energy without entropy = -414.43085231 energy(sigma->0) = -414.42916551
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11057
total energy-change (2. order) :-0.2640321E+00 (-0.9403472E-03)
number of electron 674.0000009 magnetization 2.6069304
augmentation part 200.2501906 magnetization 2.2561903
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.498010 electrons x Angstroem
Tr[quadrupol] -14438.199010
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007256 eV
added-field ion interaction -27.965697 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30477E+00 rms(broyden)= 0.30477E+00
rms(prec ) = 0.39879E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2911
21.7043 2.4854 2.4854 2.1483 2.1483 1.5354 1.5354 1.5365 1.2265 1.2265
0.7966 0.7966 0.6924 0.6924 0.6409 0.6409 0.5679 0.5679 0.5145 0.4460
0.4460 0.2930 0.2930 0.3833 0.3833 0.1229 0.3092 0.2868 0.2782 0.2512
0.2512 0.2380 0.1931 0.2004 0.2259 0.1780 0.1742 0.1640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.67933931
Ewald energy TEWEN = 353109.50020699
-Hartree energ DENC = -403227.45468402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.74750020
PAW double counting = 61847.25759751 -60225.26587862
entropy T*S EENTRO = 0.00283415
eigenvalues EBANDS = -2304.10990304
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.69235420 eV
energy without entropy = -414.69518835 energy(sigma->0) = -414.69329892
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10725
total energy-change (2. order) :-0.2562250E+00 (-0.6446170E-03)
number of electron 674.0000009 magnetization 2.2819629
augmentation part 200.2552565 magnetization 1.9110742
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.461492 electrons x Angstroem
Tr[quadrupol] -14437.465701
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006231 eV
added-field ion interaction -28.668868 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25697E+00 rms(broyden)= 0.25697E+00
rms(prec ) = 0.32883E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2906
22.3156 2.3778 2.3778 2.0818 2.0818 1.6631 1.6631 1.6341 1.2690 1.2690
0.8005 0.8005 0.7036 0.7036 0.7323 0.7323 0.5764 0.5764 0.5242 0.4850
0.4850 0.2930 0.2930 0.3907 0.3907 0.1229 0.3127 0.2953 0.2822 0.2686
0.2502 0.2379 0.2306 0.1931 0.2004 0.1780 0.1742 0.2044 0.1641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.97719338
Ewald energy TEWEN = 353109.50020699
-Hartree energ DENC = -403211.70444289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.39408731
PAW double counting = 61848.01824446 -60226.09618692
entropy T*S EENTRO = 0.00249373
eigenvalues EBANDS = -2318.99080856
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.94857919 eV
energy without entropy = -414.95107291 energy(sigma->0) = -414.94941043
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10894
total energy-change (2. order) :-0.2072737E+00 (-0.5902946E-03)
number of electron 674.0000009 magnetization 1.8606331
augmentation part 200.2658801 magnetization 1.5393407
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.445485 electrons x Angstroem
Tr[quadrupol] -14436.920972
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005806 eV
added-field ion interaction -27.674454 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20446E+00 rms(broyden)= 0.20446E+00
rms(prec ) = 0.25045E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2831
22.6712 2.0441 2.0441 2.1363 2.1363 1.8838 1.8838 1.8475 1.2870 1.2870
0.8060 0.8060 0.7508 0.7508 0.7764 0.7764 0.5798 0.5798 0.5312 0.5011
0.5011 0.2929 0.2929 0.3944 0.3944 0.1229 0.3332 0.3027 0.2845 0.2649
0.2649 0.2484 0.2380 0.2277 0.2004 0.1931 0.1780 0.1640 0.1741 0.1735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.97203297
Ewald energy TEWEN = 353109.50020699
-Hartree energ DENC = -403195.89173165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.06574202
PAW double counting = 61845.00726001 -60223.15985361
entropy T*S EENTRO = 0.00222418
eigenvalues EBANDS = -2335.60236713
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.15585291 eV
energy without entropy = -415.15807709 energy(sigma->0) = -415.15659430
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10976
total energy-change (2. order) :-0.1728041E+00 (-0.6348456E-03)
number of electron 674.0000009 magnetization 1.8245960
augmentation part 200.2750699 magnetization 1.5743685
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.440282 electrons x Angstroem
Tr[quadrupol] -14436.477969
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005671 eV
added-field ion interaction -26.037623 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15501E+00 rms(broyden)= 0.15501E+00
rms(prec ) = 0.17888E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2778
22.5740 2.2579 2.2579 2.2299 2.2299 2.0076 2.0076 1.5295 1.2386 1.2386
0.8885 0.8885 0.7922 0.7922 0.7617 0.7617 0.5869 0.5869 0.5485 0.5485
0.4940 0.2929 0.2929 0.4173 0.3946 0.3946 0.1229 0.3386 0.3145 0.2902
0.2779 0.2493 0.2428 0.2381 0.1931 0.2004 0.2257 0.1780 0.1742 0.1640
0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.60899847
Ewald energy TEWEN = 353109.50020699
-Hartree energ DENC = -403180.94032380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.75964686
PAW double counting = 61841.38444333 -60219.60807620
entropy T*S EENTRO = 0.00109510
eigenvalues EBANDS = -2351.98528103
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.32865697 eV
energy without entropy = -415.32975207 energy(sigma->0) = -415.32902200
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10520
total energy-change (2. order) :-0.1578211E+00 (-0.3286968E-03)
number of electron 674.0000009 magnetization 1.8484979
augmentation part 200.2772422 magnetization 1.6143434
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.425786 electrons x Angstroem
Tr[quadrupol] -14436.078874
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005304 eV
added-field ion interaction -25.180368 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13598E+00 rms(broyden)= 0.13598E+00
rms(prec ) = 0.15654E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2835
22.4617 2.6193 2.6193 2.3147 2.3147 1.9945 1.9945 1.2856 1.2856 1.3656
1.0307 1.0307 0.7940 0.7940 0.7274 0.7274 0.5966 0.5966 0.6014 0.6014
0.5312 0.4606 0.4606 0.2929 0.2929 0.3894 0.3894 0.1229 0.3128 0.3042
0.2877 0.2758 0.2502 0.2383 0.2408 0.2256 0.2004 0.1931 0.1780 0.1742
0.1639 0.1665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.46662083
Ewald energy TEWEN = 353109.50020699
-Hartree energ DENC = -403170.63100177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.51453350
PAW double counting = 61846.59893666 -60224.90980135
entropy T*S EENTRO = 0.00084773
eigenvalues EBANDS = -2362.97745400
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.48647810 eV
energy without entropy = -415.48732583 energy(sigma->0) = -415.48676068
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11064
total energy-change (2. order) :-0.6851345E-01 (-0.4964650E-03)
number of electron 674.0000009 magnetization 1.3632172
augmentation part 200.2752784 magnetization 1.1351798
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.409785 electrons x Angstroem
Tr[quadrupol] -14435.595082
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004913 eV
added-field ion interaction -24.234089 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11685E+00 rms(broyden)= 0.11685E+00
rms(prec ) = 0.13509E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2987
22.7129 3.1014 3.1014 2.0428 2.0428 2.1803 2.1803 1.3624 1.3624 1.3725
1.1125 1.1125 0.7964 0.7964 0.7316 0.7316 0.6731 0.6731 0.5912 0.5912
0.5827 0.4801 0.4801 0.2929 0.2929 0.3911 0.3911 0.1229 0.3383 0.3033
0.3033 0.2868 0.2779 0.2496 0.2382 0.2403 0.2257 0.2004 0.1931 0.1780
0.1742 0.1639 0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.41329123
Ewald energy TEWEN = 353109.50020699
-Hartree energ DENC = -403159.45945122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.33637103
PAW double counting = 61855.75616983 -60234.17934285
entropy T*S EENTRO = 0.00063864
eigenvalues EBANDS = -2374.87350852
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.55499155 eV
energy without entropy = -415.55563019 energy(sigma->0) = -415.55520443
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11627
total energy-change (2. order) :-0.4689932E-01 (-0.7744402E-03)
number of electron 674.0000009 magnetization 0.6737311
augmentation part 200.2716790 magnetization 0.5410094
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.416023 electrons x Angstroem
Tr[quadrupol] -14435.242921
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005063 eV
added-field ion interaction -24.602954 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89173E-01 rms(broyden)= 0.89172E-01
rms(prec ) = 0.10326E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3158
23.1189 3.5085 3.5085 2.0877 2.0877 2.0773 2.0773 1.4069 1.4069 1.4885
1.1495 1.1495 0.7979 0.7979 0.7419 0.7419 0.7552 0.7552 0.5877 0.5877
0.5885 0.5016 0.5016 0.2929 0.2929 0.4476 0.3919 0.3919 0.1229 0.3415
0.3101 0.2919 0.2840 0.2761 0.2499 0.2384 0.2394 0.1931 0.2004 0.2257
0.1780 0.1742 0.1639 0.1665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.04427535
Ewald energy TEWEN = 353109.50020699
-Hartree energ DENC = -403151.91608227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.16280281
PAW double counting = 61856.12592980 -60234.59930283
entropy T*S EENTRO = -0.00008593
eigenvalues EBANDS = -2381.87026810
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.60189086 eV
energy without entropy = -415.60180494 energy(sigma->0) = -415.60186222
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12449
total energy-change (2. order) :-0.5389553E-01 (-0.8576917E-03)
number of electron 674.0000009 magnetization -0.1580448
augmentation part 200.2675957 magnetization -0.1598615
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.427958 electrons x Angstroem
Tr[quadrupol] -14434.897198
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005358 eV
added-field ion interaction -25.308804 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62145E-01 rms(broyden)= 0.62142E-01
rms(prec ) = 0.69283E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3261
23.1782 3.3070 3.3070 1.8121 1.8121 1.9476 1.9476 1.2019 1.2019 1.1625
0.8627 0.8627 0.9316 0.8259 0.8259 0.6374 0.6374 0.3198 0.3198 0.5332
0.5332 0.5017 0.3715 0.3635 0.1321 0.3292 0.3142 0.3068 0.1661 0.1661
0.1788 0.1742 0.1928 0.2028 0.2702 0.2271 0.2523 0.2523 0.2397 0.2364
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.33813019
Ewald energy TEWEN = 353109.50020699
-Hartree energ DENC = -403144.39986454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.99612666
PAW double counting = 61855.93793221 -60234.46058036
entropy T*S EENTRO = -0.00064490
eigenvalues EBANDS = -2388.51772599
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.65578640 eV
energy without entropy = -415.65514150 energy(sigma->0) = -415.65557143
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13367
total energy-change (2. order) :-0.6506754E-01 (-0.1513516E-02)
number of electron 674.0000009 magnetization -0.5117170
augmentation part 200.2617929 magnetization -0.3583556
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.441136 electrons x Angstroem
Tr[quadrupol] -14434.425199
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005693 eV
added-field ion interaction -24.771915 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47361E-01 rms(broyden)= 0.47356E-01
rms(prec ) = 0.50561E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3366
23.6902 3.3688 3.3688 1.8343 1.8343 2.0904 2.0904 1.4994 1.1802 1.1802
0.8395 0.8395 0.9203 0.8210 0.8210 0.3211 0.3211 0.6513 0.6513 0.5846
0.5846 0.4880 0.4880 0.3677 0.1329 0.3473 0.3290 0.3061 0.2998 0.1662
0.1662 0.1788 0.1742 0.1928 0.2029 0.2261 0.2597 0.2562 0.2508 0.2392
0.2364
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.87468477
Ewald energy TEWEN = 353109.50020699
-Hartree energ DENC = -403133.50052942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.78980997
PAW double counting = 61861.82085331 -60240.45125520
entropy T*S EENTRO = -0.00064157
eigenvalues EBANDS = -2399.70461610
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.72085394 eV
energy without entropy = -415.72021237 energy(sigma->0) = -415.72064008
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11377
total energy-change (2. order) :-0.5267386E-01 (-0.2907515E-03)
number of electron 674.0000009 magnetization -0.5155660
augmentation part 200.2613207 magnetization -0.2956291
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.454778 electrons x Angstroem
Tr[quadrupol] -14434.404544
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006051 eV
added-field ion interaction -24.181092 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50394E-01 rms(broyden)= 0.50393E-01
rms(prec ) = 0.52051E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3468
23.9057 4.1018 3.0893 1.8105 1.8105 2.2290 2.2290 1.6393 1.2292 1.2292
1.0170 0.8410 0.8410 0.8062 0.8062 0.7984 0.6414 0.6414 0.3192 0.3192
0.5279 0.5279 0.5404 0.3841 0.3595 0.1335 0.3307 0.3198 0.3077 0.2912
0.1661 0.1661 0.1787 0.1742 0.1929 0.2024 0.2273 0.2587 0.2370 0.2394
0.2508 0.2448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.46515005
Ewald energy TEWEN = 353109.50020699
-Hartree energ DENC = -403132.04676024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.70596810
PAW double counting = 61862.57314912 -60241.22910713
entropy T*S EENTRO = -0.00019289
eigenvalues EBANDS = -2401.69257512
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.77352780 eV
energy without entropy = -415.77333492 energy(sigma->0) = -415.77346351
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12118
total energy-change (2. order) :-0.8404192E-01 (-0.5684036E-03)
number of electron 674.0000009 magnetization -0.3175089
augmentation part 200.2558108 magnetization -0.1123887
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.464982 electrons x Angstroem
Tr[quadrupol] -14434.173913
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006325 eV
added-field ion interaction -24.723661 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40659E-01 rms(broyden)= 0.40659E-01
rms(prec ) = 0.41941E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3695
23.9603 5.4735 3.1364 2.3455 2.3455 1.7959 1.7959 1.2949 1.2949 1.2995
1.2995 0.8378 0.8378 0.7891 0.7891 0.7847 0.6827 0.6827 0.3192 0.3192
0.5996 0.5996 0.4911 0.4911 0.1304 0.3617 0.3617 0.3314 0.3124 0.3075
0.1665 0.1665 0.1788 0.1742 0.1931 0.2021 0.2827 0.2617 0.2268 0.2508
0.2389 0.2389 0.2369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.92230602
Ewald energy TEWEN = 353109.50020699
-Hartree energ DENC = -403129.39723184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.60361907
PAW double counting = 61868.63728881 -60247.31876999
entropy T*S EENTRO = -0.00061286
eigenvalues EBANDS = -2403.75500924
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.85756972 eV
energy without entropy = -415.85695687 energy(sigma->0) = -415.85736544
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12071
total energy-change (2. order) :-0.5682114E-01 (-0.4444735E-03)
number of electron 674.0000009 magnetization -0.1171160
augmentation part 200.2495027 magnetization 0.0254156
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.472729 electrons x Angstroem
Tr[quadrupol] -14434.015358
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006538 eV
added-field ion interaction -23.725135 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30522E-01 rms(broyden)= 0.30521E-01
rms(prec ) = 0.31916E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3732
24.0039 6.3072 3.0800 2.3820 2.3820 1.7979 1.7979 1.3451 1.3451 1.3094
1.3094 0.8314 0.8314 0.8019 0.8019 0.7634 0.7634 0.6935 0.6389 0.6389
0.3194 0.3194 0.4887 0.4887 0.4009 0.1303 0.3633 0.3264 0.3264 0.3252
0.3028 0.1665 0.1665 0.1788 0.1743 0.1932 0.2023 0.2762 0.2260 0.2533
0.2533 0.2391 0.2391 0.2371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.92061999
Ewald energy TEWEN = 353109.50020699
-Hartree energ DENC = -403127.30738795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.53844719
PAW double counting = 61870.80984276 -60249.47129660
entropy T*S EENTRO = -0.00137167
eigenvalues EBANDS = -2406.85408488
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.91439086 eV
energy without entropy = -415.91301919 energy(sigma->0) = -415.91393363
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11607
total energy-change (2. order) :-0.3595314E-01 (-0.2597675E-03)
number of electron 674.0000009 magnetization 0.3383571
augmentation part 200.2464655 magnetization 0.4174954
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.480922 electrons x Angstroem
Tr[quadrupol] -14433.766654
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006766 eV
added-field ion interaction -25.571219 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21458E-01 rms(broyden)= 0.21457E-01
rms(prec ) = 0.22630E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1352
14.5861 5.3417 2.4283 2.2273 2.2273 1.6325 1.6325 1.2973 1.2973 0.8964
0.8964 0.7997 0.7997 0.7057 0.7057 0.6914 0.6211 0.6211 0.4991 0.4991
0.2132 0.2132 0.3942 0.3664 0.3490 0.3317 0.3002 0.2971 0.1578 0.1661
0.1730 0.1796 0.1951 0.1951 0.2752 0.2218 0.2546 0.2433 0.2370 0.2395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.07430680
Ewald energy TEWEN = 353109.50020699
-Hartree energ DENC = -403125.60840980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.49621223
PAW double counting = 61869.27914839 -60247.90601123
entropy T*S EENTRO = -0.00170810
eigenvalues EBANDS = -2406.73472259
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.95034400 eV
energy without entropy = -415.94863590 energy(sigma->0) = -415.94977463
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11160
total energy-change (2. order) : 0.9718216E-04 (-0.1687989E-03)
number of electron 674.0000009 magnetization 0.3900082
augmentation part 200.2502431 magnetization 0.3545475
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.478453 electrons x Angstroem
Tr[quadrupol] -14433.633983
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006697 eV
added-field ion interaction -28.295009 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20619E-01 rms(broyden)= 0.20618E-01
rms(prec ) = 0.23449E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1488
14.1836 6.3379 2.5298 2.3532 1.6165 1.6165 1.8925 1.8925 1.0774 1.0774
1.0794 0.8620 0.8620 0.7352 0.7352 0.6295 0.6295 0.6341 0.5266 0.4636
0.4636 0.2232 0.2232 0.3704 0.3394 0.3394 0.1501 0.1660 0.1785 0.1785
0.1734 0.1980 0.3090 0.2971 0.2971 0.2225 0.2666 0.2527 0.2353 0.2437
0.2399
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.35058612
Ewald energy TEWEN = 353109.50020699
-Hartree energ DENC = -403127.80777697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.52131561
PAW double counting = 61864.45602141 -60243.02805205
entropy T*S EENTRO = -0.00163366
eigenvalues EBANDS = -2401.89154758
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.95024682 eV
energy without entropy = -415.94861316 energy(sigma->0) = -415.94970226
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11398
total energy-change (2. order) :-0.4561887E-01 (-0.1538715E-03)
number of electron 674.0000009 magnetization 0.3229837
augmentation part 200.2481843 magnetization 0.2531761
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.491769 electrons x Angstroem
Tr[quadrupol] -14433.507798
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007075 eV
added-field ion interaction -30.549714 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16490E-01 rms(broyden)= 0.16489E-01
rms(prec ) = 0.17200E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1832
13.8522 8.0380 2.7752 2.3621 2.0841 2.0841 1.5974 1.5974 1.1845 1.1845
0.8926 0.8926 0.9374 0.7513 0.7513 0.6368 0.6368 0.6164 0.6164 0.4724
0.4724 0.2200 0.2200 0.3668 0.3668 0.3555 0.3362 0.1485 0.3119 0.2993
0.1661 0.1784 0.1784 0.1736 0.1980 0.2821 0.2224 0.2616 0.2527 0.2353
0.2441 0.2396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.09550389
Ewald energy TEWEN = 353109.50020699
-Hartree energ DENC = -403128.16638043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.47162948
PAW double counting = 61861.25709787 -60239.81152169
entropy T*S EENTRO = -0.00161673
eigenvalues EBANDS = -2399.29141837
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.99586569 eV
energy without entropy = -415.99424895 energy(sigma->0) = -415.99532677
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11247
total energy-change (2. order) :-0.4155687E-01 (-0.1114728E-03)
number of electron 674.0000009 magnetization 0.1965916
augmentation part 200.2476413 magnetization 0.1308990
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.503563 electrons x Angstroem
Tr[quadrupol] -14433.497974
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007418 eV
added-field ion interaction -31.282382 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13189E-01 rms(broyden)= 0.13188E-01
rms(prec ) = 0.14715E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1927
14.0375 8.6340 2.8262 2.3626 2.1600 2.1600 1.6177 1.6177 1.2044 1.2044
0.8874 0.8874 0.8484 0.8484 0.7271 0.7271 0.6301 0.6301 0.6297 0.5394
0.4637 0.4637 0.2188 0.2188 0.3714 0.3433 0.3433 0.3146 0.3000 0.3000
0.1499 0.1659 0.1790 0.1790 0.1736 0.1980 0.2748 0.2227 0.2525 0.2525
0.2448 0.2369 0.2389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.36249187
Ewald energy TEWEN = 353109.50020699
-Hartree energ DENC = -403128.99491386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.42532741
PAW double counting = 61859.47613243 -60238.03136621
entropy T*S EENTRO = -0.00162517
eigenvalues EBANDS = -2397.72430933
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.03742255 eV
energy without entropy = -416.03579738 energy(sigma->0) = -416.03688083
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10865
total energy-change (2. order) :-0.3254968E-01 (-0.5205880E-04)
number of electron 674.0000009 magnetization 0.0889421
augmentation part 200.2480798 magnetization 0.0507453
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.516767 electrons x Angstroem
Tr[quadrupol] -14432.983550
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007813 eV
added-field ion interaction -42.895605 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11700E-01 rms(broyden)= 0.11700E-01
rms(prec ) = 0.15592E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2059
14.4334 8.8900 2.9584 2.3544 2.1355 2.1355 1.6403 1.6403 1.2111 1.2111
1.0997 1.0997 0.8778 0.8778 0.7280 0.7280 0.6438 0.6438 0.6152 0.6152
0.4638 0.4638 0.4019 0.2447 0.2447 0.1322 0.3699 0.3422 0.3422 0.3241
0.1663 0.1760 0.1722 0.1722 0.1992 0.2982 0.2970 0.2760 0.2236 0.2315
0.2521 0.2407 0.2407 0.2465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1310.74887456
Ewald energy TEWEN = 353109.50020699
-Hartree energ DENC = -403129.87504566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.38948483
PAW double counting = 61859.12793944 -60237.69181115
entropy T*S EENTRO = -0.00165338
eigenvalues EBANDS = -2385.21860117
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.06997223 eV
energy without entropy = -416.06831885 energy(sigma->0) = -416.06942111
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10852
total energy-change (2. order) :-0.2719302E-01 (-0.3116569E-04)
number of electron 674.0000009 magnetization 0.0441726
augmentation part 200.2474933 magnetization 0.0327033
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.519651 electrons x Angstroem
Tr[quadrupol] -14433.267039
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007900 eV
added-field ion interaction -38.483643 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43825E-02 rms(broyden)= 0.43817E-02
rms(prec ) = 0.48162E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1234
9.0946 9.0946 2.8737 1.8320 1.8320 2.1659 2.0904 2.0904 1.0816 0.9738
0.9738 0.8180 0.8180 0.6271 0.6271 0.5584 0.5584 0.6149 0.5744 0.0825
0.3154 0.3154 0.4479 0.4084 0.3670 0.3670 0.3413 0.3149 0.2964 0.2047
0.2726 0.2539 0.2505 0.2341 0.2396 0.2396 0.1781 0.1737 0.1669 0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.16074981
Ewald energy TEWEN = 353109.50020699
-Hartree energ DENC = -403131.39157365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.36439475
PAW double counting = 61860.31147421 -60238.88602747
entropy T*S EENTRO = -0.00163810
eigenvalues EBANDS = -2388.10538512
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.09716525 eV
energy without entropy = -416.09552715 energy(sigma->0) = -416.09661922
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10673
total energy-change (2. order) :-0.2450132E-01 (-0.2847492E-04)
number of electron 674.0000009 magnetization -0.0317127
augmentation part 200.2457440 magnetization -0.0324729
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.528171 electrons x Angstroem
Tr[quadrupol] -14432.992665
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008161 eV
added-field ion interaction -45.418105 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42899E-02 rms(broyden)= 0.42895E-02
rms(prec ) = 0.51880E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1416
11.0029 8.0761 3.0880 1.7871 1.7871 2.3878 2.0527 2.0527 1.1869 0.9836
0.9836 0.8256 0.8256 0.7053 0.7053 0.6239 0.5953 0.5158 0.5158 0.4962
0.0880 0.4283 0.4283 0.3186 0.3186 0.3645 0.3462 0.3338 0.1664 0.1664
0.1781 0.1737 0.2044 0.3071 0.2956 0.2729 0.2531 0.2509 0.2338 0.2394
0.2394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1308.22602629
Ewald energy TEWEN = 353109.50020699
-Hartree energ DENC = -403133.09474943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.34551438
PAW double counting = 61860.99489432 -60239.56950590
entropy T*S EENTRO = -0.00163940
eigenvalues EBANDS = -2379.47304715
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.12166657 eV
energy without entropy = -416.12002718 energy(sigma->0) = -416.12112011
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9799
total energy-change (2. order) :-0.1345772E-01 (-0.1166852E-04)
number of electron 674.0000009 magnetization -0.0248422
augmentation part 200.2449863 magnetization -0.0113180
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.534129 electrons x Angstroem
Tr[quadrupol] -14433.022587
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008346 eV
added-field ion interaction -45.930426 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47026E-02 rms(broyden)= 0.47023E-02
rms(prec ) = 0.57853E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1508
11.7342 8.0589 3.1191 1.7942 1.7942 2.4073 2.0480 2.0480 1.4793 0.8339
0.8339 1.0011 0.8046 0.8046 0.8235 0.5203 0.5203 0.6501 0.5980 0.5217
0.4777 0.0890 0.3208 0.3208 0.4156 0.3653 0.3539 0.3446 0.1664 0.1664
0.1781 0.1737 0.2047 0.3136 0.2963 0.2779 0.2728 0.2488 0.2337 0.2381
0.2381 0.2431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1307.71352011
Ewald energy TEWEN = 353109.50020699
-Hartree energ DENC = -403134.32942498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.33125944
PAW double counting = 61860.74931647 -60239.32510050
entropy T*S EENTRO = -0.00166433
eigenvalues EBANDS = -2377.72387082
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.13512429 eV
energy without entropy = -416.13345996 energy(sigma->0) = -416.13456951
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8609
total energy-change (2. order) :-0.4353773E-02 (-0.5456468E-05)
number of electron 674.0000009 magnetization -0.0208078
augmentation part 200.2444564 magnetization -0.0109822
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.536805 electrons x Angstroem
Tr[quadrupol] -14433.026824
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008430 eV
added-field ion interaction -46.160521 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36738E-02 rms(broyden)= 0.36735E-02
rms(prec ) = 0.49414E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1621
12.0951 7.9926 3.5633 2.6257 1.7928 1.7928 2.0805 2.0805 1.2760 1.2760
0.8320 0.8320 0.8933 0.8933 0.6930 0.6930 0.5389 0.5389 0.6246 0.6023
0.4726 0.0891 0.3203 0.3203 0.4094 0.4094 0.3660 0.3450 0.3324 0.1664
0.1664 0.1736 0.1782 0.1932 0.3113 0.2964 0.2089 0.2729 0.2604 0.2336
0.2494 0.2399 0.2399
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1307.48334117
Ewald energy TEWEN = 353109.50020699
-Hartree energ DENC = -403134.86866760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.32594167
PAW double counting = 61860.63309892 -60239.20741572
entropy T*S EENTRO = -0.00168327
eigenvalues EBANDS = -2376.95493353
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.13947806 eV
energy without entropy = -416.13779479 energy(sigma->0) = -416.13891697
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7723
total energy-change (2. order) :-0.2335018E-02 (-0.2992542E-05)
number of electron 674.0000009 magnetization -0.0151036
augmentation part 200.2441308 magnetization -0.0075293
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.539914 electrons x Angstroem
Tr[quadrupol] -14433.052981
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008528 eV
added-field ion interaction -46.427907 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23785E-02 rms(broyden)= 0.23781E-02
rms(prec ) = 0.31155E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1718
12.1761 8.0106 3.9464 2.8285 1.7915 1.7915 2.1085 2.1085 1.3978 1.3978
0.8477 0.8477 0.8825 0.8825 0.7617 0.7617 0.6236 0.5892 0.5892 0.5271
0.5271 0.4560 0.0887 0.3175 0.3175 0.3971 0.3710 0.3710 0.3437 0.3275
0.1663 0.1663 0.1736 0.1780 0.1906 0.2046 0.3016 0.2945 0.2729 0.2606
0.2494 0.2345 0.2397 0.2397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1307.21585683
Ewald energy TEWEN = 353109.50020699
-Hartree energ DENC = -403135.87436096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.32426578
PAW double counting = 61860.65232997 -60239.22813884
entropy T*S EENTRO = -0.00170548
eigenvalues EBANDS = -2375.68090069
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.14181308 eV
energy without entropy = -416.14010760 energy(sigma->0) = -416.14124459
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6821
total energy-change (2. order) :-0.1148504E-02 (-0.1361653E-05)
number of electron 674.0000009 magnetization -0.0149578
augmentation part 200.2439793 magnetization -0.0094385
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.544194 electrons x Angstroem
Tr[quadrupol] -14432.750379
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008664 eV
added-field ion interaction -53.290624 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31952E-02 rms(broyden)= 0.31950E-02
rms(prec ) = 0.45662E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0987
10.5836 5.6759 3.8038 1.9126 1.9126 2.0029 2.0029 1.7201 0.9262 0.9262
1.0345 1.0345 0.8705 0.8705 0.8879 0.6838 0.6153 0.5419 0.0576 0.2722
0.2722 0.4386 0.4386 0.3800 0.3800 0.3574 0.1646 0.1662 0.1766 0.1935
0.1935 0.3371 0.2268 0.2398 0.2398 0.2556 0.3026 0.2698 0.2897 0.2897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1300.35300447
Ewald energy TEWEN = 353109.50020699
-Hartree energ DENC = -403136.73812436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.32423122
PAW double counting = 61860.34504484 -60238.92023623
entropy T*S EENTRO = -0.00171699
eigenvalues EBANDS = -2367.95600485
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.14296158 eV
energy without entropy = -416.14124460 energy(sigma->0) = -416.14238926
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6552
total energy-change (2. order) :-0.5825388E-03 (-0.7259971E-06)
number of electron 674.0000009 magnetization -0.0167212
augmentation part 200.2441339 magnetization -0.0119165
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 -0.546495 electrons x Angstroem
Tr[quadrupol] -14432.603418
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008737 eV
added-field ion interaction -56.777007 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23858E-02 rms(broyden)= 0.23855E-02
rms(prec ) = 0.33426E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1060
10.6516 5.8985 3.9288 1.8994 1.8994 2.1758 1.9989 1.9989 0.9296 0.9296
1.0626 1.0626 0.9029 0.8555 0.8555 0.6952 0.6532 0.5838 0.0575 0.4854
0.2752 0.2752 0.4251 0.4023 0.1646 0.1662 0.1765 0.1934 0.1934 0.3854
0.3617 0.3573 0.3370 0.2261 0.2396 0.2396 0.3022 0.2529 0.2918 0.2714
0.2849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1296.86654812
Ewald energy TEWEN = 353109.50020699
-Hartree energ DENC = -403137.34087874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.32407615
PAW double counting = 61860.01104762 -60238.58590643
entropy T*S EENTRO = -0.00171318
eigenvalues EBANDS = -2363.86755796
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.14354412 eV
energy without entropy = -416.14183095 energy(sigma->0) = -416.14297307
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5442
total energy-change (2. order) :-0.2407961E-03 (-0.2877619E-06)
number of electron 674.0000009 magnetization -0.0141111
augmentation part 200.2441023 magnetization -0.0091395
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 -0.547362 electrons x Angstroem
Tr[quadrupol] -14432.614642
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008765 eV
added-field ion interaction -56.867113 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16750E-02 rms(broyden)= 0.16746E-02
rms(prec ) = 0.21923E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1072
10.8814 5.9189 4.0579 1.9059 1.9059 2.3214 2.0150 2.0150 0.9220 0.9220
1.0614 1.0614 0.8726 0.8726 0.8872 0.8184 0.6681 0.6058 0.0460 0.5440
0.2878 0.2878 0.4340 0.4340 0.3865 0.3865 0.3587 0.1644 0.1661 0.1764
0.1933 0.1933 0.3371 0.3119 0.2259 0.2395 0.2395 0.2485 0.2931 0.2898
0.2729 0.2729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1296.77641442
Ewald energy TEWEN = 353109.50020699
-Hartree energ DENC = -403137.70369350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.32423248
PAW double counting = 61859.86520464 -60238.43990655
entropy T*S EENTRO = -0.00170678
eigenvalues EBANDS = -2363.41516994
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.14378492 eV
energy without entropy = -416.14207814 energy(sigma->0) = -416.14321599
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5698
total energy-change (2. order) :-0.2927395E-03 (-0.2642723E-06)
number of electron 674.0000009 magnetization -0.0105502
augmentation part 200.2440598 magnetization -0.0066853
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 -0.548572 electrons x Angstroem
Tr[quadrupol] -14432.623293
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008804 eV
added-field ion interaction -56.992817 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14427E-02 rms(broyden)= 0.14423E-02
rms(prec ) = 0.18068E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1077
10.9234 5.4026 4.5943 1.9511 1.9511 2.3375 2.0103 2.0103 1.2846 1.1043
1.1043 0.9111 0.9111 0.8745 0.8745 0.7419 0.7419 0.6260 0.5774 0.0467
0.4909 0.4909 0.2890 0.2890 0.3854 0.3774 0.3774 0.3501 0.3451 0.1643
0.1662 0.1765 0.1931 0.1931 0.2191 0.3009 0.2924 0.2901 0.2394 0.2394
0.2724 0.2501 0.2606
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1296.65067125
Ewald energy TEWEN = 353109.50020699
-Hartree energ DENC = -403138.07629357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.32431251
PAW double counting = 61859.57097771 -60238.14376985
entropy T*S EENTRO = -0.00170376
eigenvalues EBANDS = -2362.91911225
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.14407766 eV
energy without entropy = -416.14237390 energy(sigma->0) = -416.14350974
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5821
total energy-change (2. order) :-0.2126178E-03 (-0.2981185E-06)
number of electron 674.0000009 magnetization -0.0059511
augmentation part 200.2441168 magnetization -0.0025733
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 -0.549762 electrons x Angstroem
Tr[quadrupol] -14432.632785
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008842 eV
added-field ion interaction -57.116491 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11673E-02 rms(broyden)= 0.11668E-02
rms(prec ) = 0.14411E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1133
10.9727 5.0770 5.0770 2.0114 2.0114 2.3335 2.0550 2.0550 1.6995 1.1411
1.1411 0.9222 0.9222 0.9309 0.7580 0.7580 0.7792 0.6524 0.5758 0.5758
0.0506 0.5005 0.2915 0.2915 0.4344 0.3818 0.3818 0.3560 0.3402 0.1644
0.1659 0.1765 0.1935 0.1935 0.1919 0.3193 0.2986 0.2894 0.2346 0.2395
0.2395 0.2749 0.2724 0.2526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1296.52695906
Ewald energy TEWEN = 353109.50020699
-Hartree energ DENC = -403138.44049069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.32499566
PAW double counting = 61859.39735749 -60237.96922563
entropy T*S EENTRO = -0.00169207
eigenvalues EBANDS = -2362.43303439
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.14429028 eV
energy without entropy = -416.14259821 energy(sigma->0) = -416.14372625
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6367
total energy-change (2. order) :-0.2048294E-03 (-0.3794514E-06)
number of electron 674.0000009 magnetization 0.0087121
augmentation part 200.2440856 magnetization 0.0109113
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.546974 electrons x Angstroem
Tr[quadrupol] -14434.047168
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008753 eV
added-field ion interaction -29.083260 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24387E-02 rms(broyden)= 0.24383E-02
rms(prec ) = 0.34746E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1707
10.8726 8.4019 4.3700 2.0824 1.7782 1.7782 1.5052 1.5052 1.0262 1.0262
1.1477 0.9130 0.9130 0.8920 0.0406 0.6562 0.6348 0.5460 0.5460 0.5542
0.5542 0.2733 0.2733 0.3703 0.3703 0.1636 0.1658 0.1740 0.1914 0.3500
0.3383 0.3164 0.2322 0.2378 0.2378 0.2532 0.2993 0.2868 0.2730 0.2764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.56027999
Ewald energy TEWEN = 353109.50020699
-Hartree energ DENC = -403138.62075286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.32496308
PAW double counting = 61859.32255715 -60237.89350906
entropy T*S EENTRO = -0.00168684
eigenvalues EBANDS = -2390.28718687
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.14449511 eV
energy without entropy = -416.14280826 energy(sigma->0) = -416.14393282
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5976
total energy-change (2. order) : 0.6899079E-04 (-0.1943895E-06)
number of electron 674.0000009 magnetization 0.0060243
augmentation part 200.2440913 magnetization 0.0049392
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.545524 electrons x Angstroem
Tr[quadrupol] -14434.783967
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008706 eV
added-field ion interaction -14.357379 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21986E-02 rms(broyden)= 0.21983E-02
rms(prec ) = 0.31197E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1809
11.2880 8.6823 4.5150 2.1367 1.7723 1.7723 1.5477 1.5477 1.0847 1.0847
1.1383 0.9841 0.8845 0.8845 0.5855 0.5855 0.6613 0.6438 0.0388 0.5635
0.5635 0.2773 0.2773 0.3969 0.3857 0.3671 0.1636 0.1728 0.1656 0.1919
0.3392 0.3211 0.3139 0.2991 0.2322 0.2377 0.2377 0.2621 0.2621 0.2759
0.2722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.28620693
Ewald energy TEWEN = 353109.50020699
-Hartree energ DENC = -403138.46156470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.32511183
PAW double counting = 61859.38261896 -60237.95316502
entropy T*S EENTRO = -0.00168570
eigenvalues EBANDS = -2405.17278873
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.14442612 eV
energy without entropy = -416.14274042 energy(sigma->0) = -416.14386422
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3149
total energy-change (2. order) :-0.4138541E-04 (-0.3781678E-07)
number of electron 674.0000009 magnetization 0.0039545
augmentation part 200.2441152 magnetization 0.0036546
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.545506 electrons x Angstroem
Tr[quadrupol] -14435.115732
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008706 eV
added-field ion interaction -7.846540 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17136E-02 rms(broyden)= 0.17132E-02
rms(prec ) = 0.24085E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2006
11.6236 9.3071 4.5406 2.0776 1.9479 1.9479 1.6361 1.6361 1.0689 1.0689
1.0585 1.0585 0.9659 0.9659 0.6253 0.6253 0.6597 0.6299 0.6299 0.0328
0.5630 0.2767 0.2767 0.3962 0.3962 0.3838 0.1637 0.1662 0.1713 0.1910
0.3513 0.3389 0.3198 0.2206 0.2991 0.2346 0.2401 0.2449 0.2840 0.2644
0.2644 0.2721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.79704719
Ewald energy TEWEN = 353109.50020699
-Hartree energ DENC = -403138.44628628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.32503506
PAW double counting = 61859.38106876 -60237.95195990
entropy T*S EENTRO = -0.00168801
eigenvalues EBANDS = -2411.69852463
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.14446750 eV
energy without entropy = -416.14277949 energy(sigma->0) = -416.14390483
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5376
total energy-change (2. order) :-0.8875001E-04 (-0.1556532E-06)
number of electron 674.0000009 magnetization 0.0014037
augmentation part 200.2441711 magnetization 0.0013249
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.546267 electrons x Angstroem
Tr[quadrupol] -14435.279973
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008730 eV
added-field ion interaction -4.597757 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72040E-03 rms(broyden)= 0.71936E-03
rms(prec ) = 0.84141E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1936
11.6219 9.2060 4.8359 2.2466 1.9671 1.9671 1.7298 1.5969 1.1153 1.1153
1.0663 1.0663 0.9141 0.9141 0.6893 0.6687 0.6687 0.6018 0.6018 0.0100
0.5976 0.4573 0.2675 0.2675 0.4134 0.3847 0.1636 0.1663 0.1721 0.1828
0.1953 0.3605 0.3389 0.3389 0.3201 0.3000 0.2310 0.2399 0.2399 0.2587
0.2803 0.2728 0.2728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.04580594
Ewald energy TEWEN = 353109.50020699
-Hartree energ DENC = -403138.39568469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.32475186
PAW double counting = 61859.34119122 -60237.91226930
entropy T*S EENTRO = -0.00169004
eigenvalues EBANDS = -2414.99750156
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.14455625 eV
energy without entropy = -416.14286622 energy(sigma->0) = -416.14399291
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4110
total energy-change (2. order) :-0.1136885E-03 (-0.7305207E-07)
number of electron 674.0000009 magnetization 0.0008617
augmentation part 200.2442136 magnetization 0.0012237
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.547645 electrons x Angstroem
Tr[quadrupol] -14435.367658
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008774 eV
added-field ion interaction -2.975383 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11927E-02 rms(broyden)= 0.11921E-02
rms(prec ) = 0.17242E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1922
11.6499 9.1809 5.1295 2.2486 1.9723 1.9723 1.9584 1.6283 1.1225 1.1225
1.0625 1.0625 0.9264 0.9264 0.7996 0.6699 0.6699 0.6016 0.6016 0.6384
0.0003 0.4495 0.4495 0.2633 0.2633 0.4033 0.4033 0.3570 0.1637 0.1659
0.1719 0.1719 0.3423 0.3345 0.3148 0.1946 0.2972 0.2779 0.2722 0.2522
0.2522 0.2307 0.2397 0.2397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.66813532
Ewald energy TEWEN = 353109.50020699
-Hartree energ DENC = -403138.43491027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.32449202
PAW double counting = 61859.31868368 -60237.89010891
entropy T*S EENTRO = -0.00169340
eigenvalues EBANDS = -2416.58010868
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.14466994 eV
energy without entropy = -416.14297654 energy(sigma->0) = -416.14410547
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 75) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3584
total energy-change (2. order) :-0.6723010E-04 (-0.5082515E-07)
number of electron 674.0000009 magnetization 0.0026515
augmentation part 200.2442210 magnetization 0.0030258
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.548968 electrons x Angstroem
Tr[quadrupol] -14435.374967
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008817 eV
added-field ion interaction -2.982573 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13949E-02 rms(broyden)= 0.13944E-02
rms(prec ) = 0.20692E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0739
9.8689 5.1938 4.7167 2.2134 1.6789 1.6789 1.5352 1.3630 1.3630 1.1262
1.1262 0.9422 0.8357 0.7739 0.6871 0.6324 0.6393 0.6710 0.0012 0.4549
0.4549 0.3977 0.3904 0.1618 0.1721 0.1721 0.1657 0.1742 0.1847 0.3652
0.3514 0.3162 0.3162 0.2377 0.2377 0.2884 0.2517 0.2788 0.2732 0.2653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.66090334
Ewald energy TEWEN = 353109.50020699
-Hartree energ DENC = -403138.53944961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.32452914
PAW double counting = 61859.30408986 -60237.87535497
entropy T*S EENTRO = -0.00169363
eigenvalues EBANDS = -2416.46860162
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.14473717 eV
energy without entropy = -416.14304354 energy(sigma->0) = -416.14417263
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 76) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3356
total energy-change (2. order) :-0.5508299E-04 (-0.4499298E-07)
number of electron 674.0000009 magnetization 0.0020205
augmentation part 200.2442475 magnetization 0.0019077
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.550075 electrons x Angstroem
Tr[quadrupol] -14435.297979
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008852 eV
added-field ion interaction -4.629807 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13340E-02 rms(broyden)= 0.13335E-02
rms(prec ) = 0.19882E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0890
9.8847 5.3593 4.7569 2.6362 1.7510 1.7510 1.7652 1.3330 1.3330 1.3155
1.0443 1.0443 0.9292 0.7617 0.6946 0.6783 0.6280 0.6280 0.0022 0.5238
0.4432 0.4432 0.3967 0.3967 0.3654 0.1611 0.1720 0.1720 0.1651 0.1728
0.1836 0.3433 0.3160 0.3160 0.2194 0.2840 0.2737 0.2737 0.2519 0.2398
0.2385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.01363351
Ewald energy TEWEN = 353109.50020699
-Hartree energ DENC = -403138.62394296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.32467179
PAW double counting = 61859.30328121 -60237.87447863
entropy T*S EENTRO = -0.00169220
eigenvalues EBANDS = -2414.73710529
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.14479225 eV
energy without entropy = -416.14310005 energy(sigma->0) = -416.14422818
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 77) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3081
total energy-change (2. order) :-0.5110491E-04 (-0.3204451E-07)
number of electron 674.0000009 magnetization 0.0018865
augmentation part 200.2442473 magnetization 0.0018088
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.550677 electrons x Angstroem
Tr[quadrupol] -14435.218693
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008872 eV
added-field ion interaction -6.277901 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10756E-02 rms(broyden)= 0.10749E-02
rms(prec ) = 0.15771E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0930
9.9403 5.4706 4.7899 2.7882 1.8639 1.7476 1.7476 1.4162 1.4162 1.3597
1.0709 1.0472 1.0472 0.7526 0.7526 0.0031 0.6658 0.6366 0.6366 0.6152
0.4555 0.4555 0.4040 0.3874 0.1717 0.1717 0.1616 0.1652 0.1736 0.1793
0.1888 0.3651 0.3383 0.3383 0.3110 0.3110 0.2397 0.2397 0.2520 0.2715
0.2745 0.2825
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.36552013
Ewald energy TEWEN = 353109.50020699
-Hartree energ DENC = -403138.68395836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.32466594
PAW double counting = 61859.28891034 -60237.85999793
entropy T*S EENTRO = -0.00169165
eigenvalues EBANDS = -2413.02913214
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.14484336 eV
energy without entropy = -416.14315171 energy(sigma->0) = -416.14427947
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 78) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3675
total energy-change (2. order) :-0.4958295E-04 (-0.7452476E-07)
number of electron 674.0000009 magnetization 0.0012161
augmentation part 200.2442948 magnetization 0.0010538
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.551206 electrons x Angstroem
Tr[quadrupol] -14435.054391
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008889 eV
added-field ion interaction -9.573126 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91434E-03 rms(broyden)= 0.91361E-03
rms(prec ) = 0.13219E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1161
9.9383 6.0305 4.7840 2.9988 2.1841 1.7633 1.7633 1.5223 1.5223 1.3133
1.1509 1.0675 1.0675 0.8669 0.7612 0.6928 0.6928 0.0055 0.6160 0.6160
0.5811 0.4478 0.4478 0.3961 0.1560 0.1832 0.1832 0.1649 0.1718 0.1718
0.1712 0.3771 0.3631 0.3435 0.3195 0.3155 0.2395 0.2395 0.2924 0.2520
0.2646 0.2719 0.2814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.07027738
Ewald energy TEWEN = 353109.50020699
-Hartree energ DENC = -403138.70324088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.32470071
PAW double counting = 61859.28000490 -60237.85113328
entropy T*S EENTRO = -0.00168901
eigenvalues EBANDS = -2409.71465307
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.14489294 eV
energy without entropy = -416.14320393 energy(sigma->0) = -416.14432994
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 79) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3658
total energy-change (2. order) :-0.5629814E-04 (-0.7418066E-07)
number of electron 674.0000009 magnetization 0.0006994
augmentation part 200.2443472 magnetization 0.0005786
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.551513 electrons x Angstroem
Tr[quadrupol] -14434.971299
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008899 eV
added-field ion interaction -11.223962 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63676E-03 rms(broyden)= 0.63571E-03
rms(prec ) = 0.85752E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1258
9.9399 6.2356 4.7963 2.9292 2.9292 1.7922 1.7438 1.5280 1.5280 1.2994
1.1053 1.1053 1.1656 0.9679 0.0083 0.7578 0.6910 0.6848 0.6201 0.6201
0.6076 0.5086 0.4090 0.4090 0.4025 0.1504 0.3747 0.3625 0.3506 0.1648
0.1660 0.1781 0.1710 0.1726 0.1887 0.3162 0.3143 0.2951 0.2392 0.2392
0.2515 0.2801 0.2651 0.2702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.41943176
Ewald energy TEWEN = 353109.50020699
-Hartree energ DENC = -403138.67175709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.32462356
PAW double counting = 61859.30393527 -60237.87521176
entropy T*S EENTRO = -0.00168753
eigenvalues EBANDS = -2408.09512376
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.14494924 eV
energy without entropy = -416.14326170 energy(sigma->0) = -416.14438673
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 80) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3256
total energy-change (2. order) :-0.3414187E-04 (-0.4998798E-07)
number of electron 674.0000009 magnetization 0.0026302
augmentation part 200.2443961 magnetization 0.0025694
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.551527 electrons x Angstroem
Tr[quadrupol] -14434.885983
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008899 eV
added-field ion interaction -12.869806 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51984E-03 rms(broyden)= 0.51857E-03
rms(prec ) = 0.64083E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0710
7.1841 5.4606 4.1721 2.6201 2.6201 1.7557 1.7557 1.5233 1.4223 1.2162
1.1026 1.1026 1.0042 0.0132 0.7796 0.7796 0.6813 0.6486 0.6127 0.5610
0.5017 0.4366 0.1653 0.1690 0.1793 0.1793 0.1932 0.3898 0.3898 0.2361
0.2398 0.3601 0.2522 0.2700 0.2759 0.2906 0.2973 0.3411 0.3382 0.3187
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.77358763
Ewald energy TEWEN = 353109.50020699
-Hartree energ DENC = -403138.60574636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.32453570
PAW double counting = 61859.33384708 -60237.90527239
entropy T*S EENTRO = -0.00168681
eigenvalues EBANDS = -2406.51508854
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.14498338 eV
energy without entropy = -416.14329657 energy(sigma->0) = -416.14442111
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 81) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6724
total energy-change (2. order) : 0.3668954E-03 (-0.1981502E-05)
number of electron 674.0000009 magnetization 0.0010216
augmentation part 200.2450032 magnetization 0.0008111
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.551494 electrons x Angstroem
Tr[quadrupol] -14435.203999
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008898 eV
added-field ion interaction -6.287212 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25382E-03 rms(broyden)= 0.25084E-03
rms(prec ) = 0.27246E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0843
7.6093 5.5718 4.2985 2.7045 2.7045 1.7469 1.7469 1.5444 1.3390 1.3390
1.1341 1.1341 1.0054 0.7973 0.7973 0.0156 0.7131 0.6627 0.6261 0.6074
0.5645 0.5084 0.4338 0.1654 0.1690 0.1764 0.1806 0.1911 0.3834 0.3834
0.3583 0.3411 0.2363 0.2396 0.3280 0.3180 0.2972 0.2521 0.2876 0.2758
0.2700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.35618279
Ewald energy TEWEN = 353109.50020699
-Hartree energ DENC = -403138.03957328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.32540951
PAW double counting = 61859.50082646 -60238.07318374
entropy T*S EENTRO = -0.00168012
eigenvalues EBANDS = -2413.66343841
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.14461649 eV
energy without entropy = -416.14293637 energy(sigma->0) = -416.14405645
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 82) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4688
total energy-change (2. order) :-0.2431218E-03 (-0.1510290E-06)
number of electron 674.0000009 magnetization 0.0011677
augmentation part 200.2450040 magnetization 0.0011201
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.550986 electrons x Angstroem
Tr[quadrupol] -14435.281667
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008882 eV
added-field ion interaction -4.637482 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27146E-03 rms(broyden)= 0.26899E-03
rms(prec ) = 0.29941E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0828
7.8076 5.6084 4.2832 3.0714 2.5792 1.8571 1.6668 1.5529 1.3457 1.3457
1.1253 1.1253 0.9875 0.8498 0.8498 0.7785 0.0159 0.6936 0.6188 0.6342
0.5645 0.5281 0.4275 0.4275 0.3868 0.1653 0.1689 0.1769 0.1769 0.1919
0.3584 0.2233 0.3360 0.3360 0.2408 0.3180 0.2966 0.2966 0.2511 0.2587
0.2699 0.2792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.00592939
Ewald energy TEWEN = 353109.50020699
-Hartree energ DENC = -403137.95147831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.32512856
PAW double counting = 61859.47567402 -60238.04778597
entropy T*S EENTRO = -0.00168004
eigenvalues EBANDS = -2415.40148757
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.14485961 eV
energy without entropy = -416.14317956 energy(sigma->0) = -416.14429959
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 83) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3326
total energy-change (2. order) :-0.7764703E-04 (-0.5058477E-07)
number of electron 674.0000009 magnetization 0.0009670
augmentation part 200.2449986 magnetization 0.0008662
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.550547 electrons x Angstroem
Tr[quadrupol] -14435.278010
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008867 eV
added-field ion interaction -4.633785 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24152E-03 rms(broyden)= 0.23878E-03
rms(prec ) = 0.30245E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0958
8.3553 5.7422 4.2774 3.3971 2.5230 1.8785 1.6556 1.5536 1.3541 1.1956
1.1956 1.1380 0.9913 0.9913 0.9631 0.7929 0.0167 0.7295 0.6366 0.6239
0.5792 0.5539 0.4905 0.4441 0.3847 0.1653 0.1697 0.1776 0.1776 0.1898
0.1979 0.3609 0.3531 0.3407 0.2394 0.3238 0.3185 0.2511 0.2545 0.2699
0.2782 0.2970 0.2893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.00963978
Ewald energy TEWEN = 353109.50020699
-Hartree energ DENC = -403137.89807720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.32506576
PAW double counting = 61859.44572037 -60238.01738666
entropy T*S EENTRO = -0.00167966
eigenvalues EBANDS = -2415.45905994
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.14493725 eV
energy without entropy = -416.14325759 energy(sigma->0) = -416.14437737
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 84) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3557
total energy-change (2. order) :-0.5623820E-04 (-0.6525616E-07)
number of electron 674.0000009 magnetization 0.0009143
augmentation part 200.2449965 magnetization 0.0008176
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.550090 electrons x Angstroem
Tr[quadrupol] -14435.191026
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008853 eV
added-field ion interaction -6.271203 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38674E-03 rms(broyden)= 0.38503E-03
rms(prec ) = 0.55625E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1011
8.5312 5.8534 4.3087 3.5233 2.4465 1.8986 1.6561 1.5083 1.3376 1.3376
1.3639 1.1573 1.0366 1.0366 0.9962 0.7921 0.0182 0.7368 0.6555 0.6555
0.6126 0.5670 0.5234 0.4507 0.4389 0.3897 0.1653 0.1688 0.1723 0.1780
0.1813 0.1906 0.3580 0.3501 0.3321 0.3321 0.3179 0.2395 0.2971 0.2487
0.2534 0.2854 0.2751 0.2693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.37223703
Ewald energy TEWEN = 353109.50020699
-Hartree energ DENC = -403137.83822690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.32496428
PAW double counting = 61859.44640526 -60238.01783608
entropy T*S EENTRO = -0.00167909
eigenvalues EBANDS = -2413.88169828
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.14499349 eV
energy without entropy = -416.14331440 energy(sigma->0) = -416.14443379
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 85) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2940
total energy-change (2. order) :-0.1936035E-04 (-0.3033489E-07)
number of electron 674.0000009 magnetization 0.0006726
augmentation part 200.2449973 magnetization 0.0005807
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.549813 electrons x Angstroem
Tr[quadrupol] -14435.105136
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008844 eV
added-field ion interaction -7.908485 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45478E-03 rms(broyden)= 0.45334E-03
rms(prec ) = 0.66910E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0883
8.0137 5.4687 3.7783 3.1891 2.3523 1.7024 1.5257 1.4224 1.4224 1.3503
1.1637 1.0750 0.9434 0.7916 0.7916 0.0182 0.6904 0.6470 0.6335 0.5579
0.5071 0.5071 0.4042 0.3989 0.3811 0.1714 0.1731 0.1779 0.1822 0.1974
0.3463 0.3330 0.3238 0.3161 0.2385 0.2492 0.2551 0.2858 0.2777 0.2689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.73496340
Ewald energy TEWEN = 353109.50020699
-Hartree energ DENC = -403137.78778471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.32489328
PAW double counting = 61859.44876644 -60238.02003682
entropy T*S EENTRO = -0.00167857
eigenvalues EBANDS = -2412.29497617
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.14501285 eV
energy without entropy = -416.14333428 energy(sigma->0) = -416.14445333
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 86) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2987
total energy-change (2. order) :-0.2103455E-04 (-0.2672016E-07)
number of electron 674.0000009 magnetization 0.0004802
augmentation part 200.2449943 magnetization 0.0004223
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.549662 electrons x Angstroem
Tr[quadrupol] -14434.936712
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008839 eV
added-field ion interaction -11.186309 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36337E-03 rms(broyden)= 0.36156E-03
rms(prec ) = 0.53848E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1066
8.5410 5.4293 3.8054 3.3004 2.4007 1.8271 1.8271 1.4980 1.4980 1.3539
1.1290 1.1290 0.9473 0.8637 0.7924 0.0174 0.6944 0.6626 0.6248 0.6248
0.5164 0.5164 0.4498 0.3946 0.3946 0.1711 0.1728 0.1776 0.1821 0.1979
0.3580 0.3435 0.3329 0.2388 0.3171 0.3046 0.2494 0.2548 0.2869 0.2686
0.2769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.45714459
Ewald energy TEWEN = 353109.50020699
-Hartree energ DENC = -403137.74987414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.32482781
PAW double counting = 61859.44958480 -60238.02080417
entropy T*S EENTRO = -0.00167847
eigenvalues EBANDS = -2409.05507463
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.14503389 eV
energy without entropy = -416.14335542 energy(sigma->0) = -416.14447440
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 87) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3020
total energy-change (2. order) :-0.1446286E-04 (-0.3128342E-07)
number of electron 674.0000009 magnetization 0.0004623
augmentation part 200.2449877 magnetization 0.0004286
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.549559 electrons x Angstroem
Tr[quadrupol] -14434.851963
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008836 eV
added-field ion interaction -12.823890 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23922E-03 rms(broyden)= 0.23646E-03
rms(prec ) = 0.35457E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1036
8.5917 5.4860 3.7949 3.3053 2.4213 2.3310 1.7758 1.4959 1.4959 1.3877
1.1104 1.1104 0.9520 0.8800 0.7870 0.0173 0.7167 0.6752 0.6300 0.6300
0.5131 0.5131 0.4716 0.3996 0.3996 0.1705 0.1705 0.1781 0.1813 0.1977
0.2306 0.3568 0.3568 0.3344 0.3344 0.3168 0.2493 0.2555 0.2937 0.2880
0.2724 0.2724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.81956728
Ewald energy TEWEN = 353109.50020699
-Hartree energ DENC = -403137.72607860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.32479566
PAW double counting = 61859.45022010 -60238.02139931
entropy T*S EENTRO = -0.00167913
eigenvalues EBANDS = -2407.44131466
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.14504835 eV
energy without entropy = -416.14336922 energy(sigma->0) = -416.14448864
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 88) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2377
total energy-change (2. order) :-0.1851069E-05 (-0.5321680E-08)
number of electron 674.0000009 magnetization 0.0004623
augmentation part 200.2449877 magnetization 0.0004286
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.549632 electrons x Angstroem
Tr[quadrupol] -14434.935120
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008838 eV
added-field ion interaction -11.185682 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.45777247
Ewald energy TEWEN = 353109.50020699
-Hartree energ DENC = -403137.72799805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.32480331
PAW double counting = 61859.44752606 -60238.01868787
entropy T*S EENTRO = -0.00167917
eigenvalues EBANDS = -2409.07762726
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.14505020 eV
energy without entropy = -416.14337104 energy(sigma->0) = -416.14449048
--------------------------------------------------------------------------------------------------------
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 -73.6399 2 -73.6302 3 -73.6342 4 -73.6381 5 -73.6417
6 -73.6408 7 -73.6397 8 -73.6456 9 -73.6453 10 -73.6294
11 -73.6388 12 -73.6270 13 -73.6416 14 -73.6322 15 -73.6452
16 -73.6362 17 -74.1513 18 -74.1644 19 -74.1520 20 -74.1526
21 -74.1470 22 -74.1648 23 -74.1540 24 -74.1730 25 -74.1575
26 -74.1511 27 -74.1548 28 -74.1505 29 -74.1601 30 -74.1568
31 -74.1559 32 -74.1667 33 -74.1904 34 -74.1518 35 -74.1784
36 -74.1593 37 -74.1446 38 -74.1429 39 -74.1499 40 -74.1514
41 -74.1585 42 -74.1514 43 -74.1571 44 -74.1548 45 -74.1435
46 -74.1535 47 -74.1732 48 -74.1423 49 -73.6953 50 -73.6089
51 -73.6634 52 -73.6276 53 -73.6796 54 -73.6189 55 -73.6533
56 -73.6419 57 -73.6330 58 -73.6394 59 -73.6349 60 -73.6362
61 -73.6541 62 -73.6571 63 -73.6305 64 -73.6428 65 -41.4233
66 -41.0839 67 -39.6436 68 -40.0253 69 -76.3934 70 -76.0755
71 -77.7364 72 -77.3068 73 -95.4821
E-fermi : 0.0122 XC(G=0): -5.1472 alpha+bet : -5.4004
Fermi energy: 0.0121611615
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2565 1.00000
2 -21.8884 1.00000
3 -21.6420 1.00000
4 -20.7175 1.00000
5 -11.3515 1.00000
6 -10.3042 1.00000
7 -9.5865 1.00000
8 -8.5900 1.00000
9 -8.2257 1.00000
10 -7.7524 1.00000
11 -7.7517 1.00000
12 -7.7502 1.00000
13 -7.7462 1.00000
14 -7.7433 1.00000
15 -7.7406 1.00000
16 -7.6520 1.00000
17 -7.5782 1.00000
18 -7.3082 1.00000
19 -7.1149 1.00000
20 -7.0641 1.00000
21 -6.8189 1.00000
22 -6.8180 1.00000
23 -6.8156 1.00000
24 -6.6762 1.00000
25 -6.6751 1.00000
26 -6.6743 1.00000
27 -6.6683 1.00000
28 -6.6645 1.00000
29 -6.6563 1.00000
30 -6.6548 1.00000
31 -6.6518 1.00000
32 -6.6514 1.00000
33 -6.2157 1.00000
34 -6.2135 1.00000
35 -6.2118 1.00000
36 -5.9238 1.00000
37 -5.9214 1.00000
38 -5.9167 1.00000
39 -5.9133 1.00000
40 -5.9108 1.00000
41 -5.9070 1.00000
42 -5.9043 1.00000
43 -5.9031 1.00000
44 -5.9014 1.00000
45 -5.9005 1.00000
46 -5.8973 1.00000
47 -5.8971 1.00000
48 -5.8948 1.00000
49 -5.8907 1.00000
50 -5.8899 1.00000
51 -5.8151 1.00000
52 -5.8078 1.00000
53 -5.8044 1.00000
54 -5.7495 1.00000
55 -5.7456 1.00000
56 -5.7435 1.00000
57 -5.7424 1.00000
58 -5.7407 1.00000
59 -5.7375 1.00000
60 -5.5718 1.00000
61 -5.5684 1.00000
62 -5.5508 1.00000
63 -5.5494 1.00000
64 -5.5467 1.00000
65 -5.5420 1.00000
66 -5.4300 1.00000
67 -5.4293 1.00000
68 -5.4219 1.00000
69 -5.4197 1.00000
70 -5.4194 1.00000
71 -5.4158 1.00000
72 -5.3358 1.00000
73 -5.0884 1.00000
74 -5.0767 1.00000
75 -5.0745 1.00000
76 -5.0727 1.00000
77 -5.0708 1.00000
78 -5.0685 1.00000
79 -5.0010 1.00000
80 -4.9802 1.00000
81 -4.9714 1.00000
82 -4.9378 1.00000
83 -4.9241 1.00000
84 -4.9183 1.00000
85 -4.9095 1.00000
86 -4.9075 1.00000
87 -4.9052 1.00000
88 -4.8810 1.00000
89 -4.8731 1.00000
90 -4.8702 1.00000
91 -4.8675 1.00000
92 -4.8664 1.00000
93 -4.8640 1.00000
94 -4.8323 1.00000
95 -4.7360 1.00000
96 -4.5002 1.00000
97 -4.4747 1.00000
98 -4.4622 1.00000
99 -4.4585 1.00000
100 -4.4557 1.00000
101 -4.4498 1.00000
102 -4.4188 1.00000
103 -4.4093 1.00000
104 -4.4080 1.00000
105 -4.4032 1.00000
106 -4.4020 1.00000
107 -4.4002 1.00000
108 -4.3984 1.00000
109 -4.3960 1.00000
110 -4.3950 1.00000
111 -4.3924 1.00000
112 -4.3862 1.00000
113 -4.3775 1.00000
114 -4.2834 1.00000
115 -4.2722 1.00000
116 -4.2662 1.00000
117 -4.2645 1.00000
118 -4.2637 1.00000
119 -4.2602 1.00000
120 -4.2028 1.00000
121 -4.0204 1.00000
122 -3.9925 1.00000
123 -3.9824 1.00000
124 -3.9757 1.00000
125 -3.9696 1.00000
126 -3.9636 1.00000
127 -3.9620 1.00000
128 -3.9588 1.00000
129 -3.9407 1.00000
130 -3.8949 1.00000
131 -3.8886 1.00000
132 -3.8865 1.00000
133 -3.8594 1.00000
134 -3.8450 1.00000
135 -3.8288 1.00000
136 -3.8230 1.00000
137 -3.8188 1.00000
138 -3.8080 1.00000
139 -3.8050 1.00000
140 -3.7733 1.00000
141 -3.6775 1.00000
142 -3.6726 1.00000
143 -3.6719 1.00000
144 -3.6702 1.00000
145 -3.6593 1.00000
146 -3.6583 1.00000
147 -3.6534 1.00000
148 -3.6521 1.00000
149 -3.6346 1.00000
150 -3.5415 1.00000
151 -3.5401 1.00000
152 -3.4451 1.00000
153 -3.4417 1.00000
154 -3.4404 1.00000
155 -3.4361 1.00000
156 -3.4294 1.00000
157 -3.4245 1.00000
158 -3.3519 1.00000
159 -3.3483 1.00000
160 -3.3410 1.00000
161 -3.3209 1.00000
162 -3.1874 1.00000
163 -3.1856 1.00000
164 -3.1844 1.00000
165 -3.1807 1.00000
166 -3.1775 1.00000
167 -3.1727 1.00000
168 -3.0961 1.00000
169 -3.0810 1.00000
170 -3.0794 1.00000
171 -3.0753 1.00000
172 -3.0718 1.00000
173 -3.0660 1.00000
174 -3.0614 1.00000
175 -3.0372 1.00000
176 -3.0218 1.00000
177 -3.0142 1.00000
178 -3.0024 1.00000
179 -3.0002 1.00000
180 -2.9947 1.00000
181 -2.9895 1.00000
182 -2.9881 1.00000
183 -2.9858 1.00000
184 -2.9847 1.00000
185 -2.9817 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) -37.70229
E6 (eV) : -19.9351
E8 (eV) : -17.7672
% E8 : 47.13
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65229 1353.65229 1353.65229
Ewald 388690.59637387933.90953************ -537.20602 -172.75820 49.02489
Hartree399041.25514398436.87385************ -326.69946 -141.58748 72.97939
E(xc) -2991.58158 -2992.12121 -3010.77907 -0.84132 -0.13924 -0.03598
Local ************************805654.94767 840.59440 309.18827 -128.39950
n-local 304.26761 303.25283 240.78911 -0.25420 0.73636 -0.97249
augment 3336.14241 3335.59226 3452.70642 0.82755 -0.01195 -0.03071
Kinetic 9856.16121 9845.74345 10199.03271 22.54022 0.96624 5.31946
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.67614 -39.61693 -26.67970 0.02531 0.02054 -0.01706
-------------------------------------------------------------------------------------
Total -64.85845 -60.45867 7.93231 -1.01353 -3.58546 -2.13200
in kB -33.60037 -31.32104 4.10939 -0.52507 -1.85747 -1.10450
external pressure = -20.27 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)
-----------------------------------------------------------------------------------
11.00268 6.36662 0.01917 0.002616 -0.002553 -0.005892
9.61909 8.76662 0.01482 0.000655 -0.002125 0.002397
8.23312 6.36704 0.01790 -0.001852 -0.001461 -0.017699
6.84496 8.76748 0.02375 -0.000593 -0.002600 -0.010449
12.38792 3.96475 0.02040 0.005648 -0.001900 -0.006619
11.00458 1.56256 0.02948 0.001284 -0.002972 -0.000759
9.61874 3.96451 0.02125 -0.000121 -0.003248 -0.014195
2.69012 1.56589 0.02248 0.000346 0.000760 0.006813
15.16020 8.76663 0.02814 0.003661 -0.002373 -0.005772
13.77217 6.36769 0.01570 0.003037 -0.002213 -0.004113
12.38786 8.76565 0.02139 0.003102 -0.002757 0.003295
5.45899 6.36685 0.01434 0.001554 -0.002389 -0.008214
8.23139 1.56201 0.02571 0.000973 -0.000625 -0.003115
6.84723 3.96343 0.01837 -0.002317 -0.000081 -0.013073
5.46036 1.56348 0.02676 0.001381 -0.002191 -0.003122
4.07379 3.96378 0.01766 0.001464 0.002153 -0.009825
12.38874 7.16174 2.31757 0.003695 -0.002298 -0.007963
11.00565 4.75863 2.31537 0.002256 -0.000094 -0.021275
9.61998 7.16481 2.31280 0.001386 -0.003996 -0.015197
13.77521 4.76103 2.30852 0.004826 -0.000277 -0.002266
11.00488 9.56116 2.32255 0.001594 0.003901 -0.006681
4.08093 2.36394 2.32407 0.001775 0.004887 -0.004979
8.23632 9.56723 2.31311 -0.002610 -0.001039 -0.007526
12.39570 2.35974 2.32247 -0.000950 0.010364 0.002288
8.23365 4.76046 2.30833 -0.002681 -0.000657 -0.019735
6.84475 7.16249 2.30926 0.004045 -0.001853 -0.013501
5.46031 4.75962 2.30594 0.005479 0.005787 -0.013820
15.16040 7.16009 2.31375 0.000259 0.000698 -0.008999
9.62002 2.35670 2.31954 -0.003708 0.007195 -0.006278
13.77394 9.56142 2.32519 0.004037 -0.000457 -0.006422
6.84686 2.36027 2.32159 0.006073 0.006371 -0.011798
16.54824 9.55805 2.33079 0.000561 0.004156 -0.012198
5.46402 3.15607 4.57804 0.018513 0.010048 0.018187
4.07052 5.55495 4.55307 0.000403 0.005738 0.001866
2.68904 3.15498 4.57875 0.005309 0.005293 0.006669
12.38599 5.55242 4.56924 0.005657 0.001947 -0.011006
6.84628 0.75716 4.58666 0.003499 0.004268 -0.004664
11.00348 7.95909 4.58029 0.002908 0.006987 -0.012785
4.07505 0.76080 4.58312 0.001864 0.001291 -0.006181
13.77546 7.96372 4.57526 0.002791 0.001392 -0.004403
9.62525 5.55541 4.56099 -0.003547 0.003673 -0.021561
8.24131 3.15246 4.56656 -0.019812 0.004118 -0.015631
6.84952 5.55878 4.54870 0.002385 -0.005380 -0.018852
11.01013 3.14604 4.57482 0.005448 0.005562 -0.022448
8.23206 7.97675 4.55717 0.001630 0.004262 -0.022086
1.30347 0.75823 4.58586 0.000340 0.006340 -0.010624
5.46072 7.95809 4.58076 0.003096 0.009079 -0.028021
9.62032 0.75465 4.58842 -0.004215 0.009918 -0.009299
6.84689 3.94720 6.83749 -0.053139 -0.019661 -0.106205
5.45614 1.54504 6.88799 0.007656 0.009405 -0.009154
4.05364 3.95129 6.85282 0.013244 0.005154 -0.012060
8.23328 1.54989 6.88501 0.002988 0.001439 -0.025217
5.45982 6.36138 6.83133 0.001009 0.032535 -0.051155
15.15657 8.75680 6.89022 0.002509 0.005314 -0.011188
13.75792 6.36329 6.84337 0.004337 0.004032 0.000492
12.38685 8.75717 6.88689 0.002564 0.012352 -0.010887
2.68232 1.54878 6.88780 0.010167 0.007940 -0.016563
12.38233 3.95267 6.87838 0.005505 0.008096 -0.015414
11.00193 1.55051 6.89196 -0.000244 0.007051 -0.023742
9.63363 3.95041 6.85511 0.076758 -0.009966 -0.163881
9.61915 8.76173 6.88072 -0.003129 -0.007431 -0.016675
8.25071 6.38118 6.81361 0.039022 0.174232 -0.301320
6.84868 8.76106 6.88311 0.002336 -0.005994 -0.017653
11.00523 6.35804 6.87812 -0.016150 -0.004227 -0.025442
8.18415 3.96732 9.35443 2.996905 -3.941661 -0.129691
8.12479 5.37546 8.75580 2.282337 2.832921 -2.598832
5.55213 4.85438 9.53141 0.638445 -0.115735 0.213896
4.70139 6.13297 9.50706 -0.068441 0.491395 0.144902
7.73879 4.74044 9.27504 -5.620477 1.665147 1.574153
4.67945 5.19328 9.28675 -0.624594 -0.299591 -0.206850
8.68376 3.50497 10.99780 0.754016 -1.158324 -0.569286
6.42955 4.78083 11.45088 1.450784 -1.101532 0.121637
7.68848 4.10028 11.82875 -1.977553 1.326461 2.663667
-----------------------------------------------------------------------------------
total drift: 0.000108 -0.000362 0.002432
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -453.8473439055 eV
energy without entropy= -453.8456647405 energy(sigma->0) = -453.84678418
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.791
2 0.375 0.213 7.202 7.791
3 0.375 0.214 7.203 7.791
4 0.375 0.214 7.202 7.792
5 0.375 0.214 7.202 7.791
6 0.376 0.214 7.203 7.792
7 0.375 0.214 7.202 7.792
8 0.376 0.214 7.202 7.791
9 0.375 0.214 7.202 7.791
10 0.375 0.213 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.374 0.213 7.203 7.791
13 0.375 0.214 7.202 7.791
14 0.375 0.214 7.203 7.791
15 0.375 0.215 7.201 7.791
16 0.375 0.214 7.202 7.791
17 0.365 0.273 7.197 7.835
18 0.366 0.274 7.197 7.836
19 0.365 0.273 7.198 7.836
20 0.365 0.274 7.198 7.837
21 0.365 0.272 7.198 7.835
22 0.366 0.274 7.197 7.836
23 0.365 0.273 7.197 7.836
24 0.366 0.274 7.195 7.835
25 0.366 0.274 7.197 7.837
26 0.365 0.273 7.198 7.837
27 0.366 0.274 7.198 7.838
28 0.365 0.273 7.198 7.836
29 0.365 0.273 7.197 7.836
30 0.365 0.273 7.197 7.835
31 0.366 0.273 7.198 7.836
32 0.366 0.273 7.196 7.834
33 0.366 0.276 7.192 7.833
34 0.366 0.274 7.200 7.840
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 0.365 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 7.199 7.839
42 0.366 0.274 7.198 7.838
43 0.367 0.275 7.199 7.840
44 0.366 0.274 7.198 7.838
45 0.366 0.273 7.201 7.840
46 0.365 0.274 7.198 7.837
47 0.366 0.274 7.194 7.834
48 0.365 0.273 7.199 7.836
49 0.365 0.217 7.214 7.796
50 0.374 0.213 7.207 7.794
51 0.365 0.212 7.209 7.786
52 0.375 0.214 7.205 7.795
53 0.368 0.216 7.213 7.797
54 0.375 0.214 7.205 7.793
55 0.377 0.216 7.208 7.800
56 0.376 0.215 7.202 7.793
57 0.375 0.214 7.203 7.792
58 0.376 0.215 7.203 7.794
59 0.375 0.215 7.202 7.792
60 0.377 0.217 7.215 7.808
61 0.376 0.216 7.201 7.794
62 0.384 0.224 7.225 7.833
63 0.375 0.215 7.204 7.793
64 0.376 0.216 7.203 7.794
65 1.281 0.827 0.455 2.562
66 1.277 0.819 0.429 2.525
67 1.178 0.668 0.364 2.210
68 1.192 0.647 0.362 2.202
69 0.146 0.662 0.000 0.808
70 0.147 0.641 0.000 0.789
71 0.155 0.627 0.000 0.783
72 0.156 0.618 0.000 0.774
73 0.524 0.690 0.114 1.329
--------------------------------------------------
tot 29.75 21.82 462.60 514.16
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.000 0.000 0.000 0.000
2 0.000 0.000 -0.000 0.000
3 0.000 0.000 -0.000 0.000
4 0.000 0.000 -0.000 -0.000
5 0.000 0.000 -0.000 -0.000
6 0.000 0.000 -0.000 -0.000
7 0.000 0.000 -0.000 -0.000
8 0.000 0.000 -0.000 -0.000
9 0.000 0.000 -0.000 0.000
10 0.000 0.000 0.000 0.000
11 0.000 0.000 0.000 0.000
12 0.000 0.000 0.000 0.000
13 0.000 0.000 -0.000 0.000
14 0.000 0.000 -0.000 0.000
15 0.000 0.000 -0.000 0.000
16 0.000 0.000 -0.000 0.000
17 0.000 0.000 0.000 0.000
18 0.000 -0.000 0.000 0.000
19 0.000 0.000 0.000 0.000
20 0.000 -0.000 0.000 0.000
21 0.000 0.000 0.000 0.000
22 0.000 -0.000 -0.000 -0.000
23 0.000 -0.000 -0.000 0.000
24 0.000 -0.000 -0.000 -0.000
25 0.000 -0.000 -0.000 -0.000
26 0.000 -0.000 0.000 0.000
27 0.000 -0.000 0.000 0.000
28 0.000 -0.000 0.000 0.000
29 0.000 -0.000 -0.000 -0.000
30 0.000 -0.000 0.000 0.000
31 0.000 -0.000 -0.000 -0.000
32 0.000 -0.000 -0.000 -0.000
33 0.000 -0.000 -0.000 -0.000
34 0.000 -0.000 0.000 0.000
35 0.000 -0.000 0.000 0.000
36 0.000 -0.000 0.000 0.000
37 0.000 -0.000 0.000 0.000
38 0.000 -0.000 0.000 0.000
39 0.000 -0.000 0.000 0.000
40 0.000 -0.000 0.000 0.000
41 0.000 -0.000 0.000 0.000
42 0.000 -0.000 -0.000 -0.000
43 0.000 -0.000 -0.000 -0.000
44 0.000 -0.000 -0.000 -0.000
45 0.000 -0.000 0.000 0.000
46 0.000 -0.000 0.000 0.000
47 0.000 -0.000 0.000 0.000
48 0.000 -0.000 -0.000 -0.000
49 0.000 -0.000 -0.000 -0.000
50 -0.000 -0.000 0.000 0.000
51 0.000 -0.000 -0.000 -0.000
52 -0.000 -0.000 -0.000 -0.000
53 0.000 -0.000 0.000 0.000
54 0.000 -0.000 0.000 0.000
55 0.000 -0.000 0.000 0.000
56 -0.000 -0.000 0.000 0.000
57 -0.000 -0.000 0.000 0.000
58 -0.000 -0.000 0.000 0.000
59 -0.000 -0.000 -0.000 -0.000
60 -0.000 -0.000 -0.000 -0.000
61 -0.000 0.000 0.000 0.000
62 -0.000 -0.000 -0.000 -0.000
63 -0.000 -0.000 0.000 0.000
64 -0.000 -0.000 0.000 0.000
65 -0.000 -0.000 -0.000 -0.000
66 0.000 0.000 -0.000 0.000
67 0.000 -0.000 -0.000 -0.000
68 0.000 0.000 -0.000 -0.000
69 0.000 -0.000 0.000 -0.000
70 -0.000 -0.000 0.000 -0.000
71 -0.000 -0.000 -0.000 -0.000
72 -0.000 -0.000 -0.000 -0.000
73 -0.000 -0.000 -0.000 -0.000
--------------------------------------------------
tot 0.00 -0.00 0.00 0.00
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 5906.015
User time (sec): 5558.092
System time (sec): 347.922
Elapsed time (sec): 5911.866
Maximum memory used (kb): 207352.
Average memory used (kb): N/A
Minor page faults: 603961
Major page faults: 5
Voluntary context switches: 3809