./iterations/neb0_image04_iter17_OUTCAR.out output for 564: 4940072_SO2_t_3991047
Status:
running
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.18 16:52:41
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 0.660 0.662 0.001- 3 2.77 7 2.77 10 2.77 11 2.77 2 2.77 5 2.77 17 2.79 18 2.80
19 2.80
2 0.410 0.912 0.001- 11 2.77 15 2.77 4 2.77 1 2.77 3 2.77 8 2.77 23 2.79 21 2.80
19 2.80
3 0.410 0.662 0.002- 1 2.77 2 2.77 7 2.77 14 2.77 12 2.77 4 2.77 19 2.79 25 2.80
26 2.80
4 0.160 0.912 0.001- 8 2.77 2 2.77 6 2.77 9 2.77 3 2.77 12 2.77 23 2.79 32 2.80
26 2.80
5 0.910 0.412 0.001- 7 2.77 6 2.77 8 2.77 16 2.77 1 2.77 10 2.77 18 2.79 24 2.80
20 2.80
6 0.910 0.162 0.001- 5 2.77 8 2.77 7 2.77 13 2.77 9 2.77 4 2.77 29 2.79 24 2.80
32 2.80
7 0.660 0.412 0.001- 5 2.77 6 2.77 1 2.77 3 2.77 13 2.77 14 2.77 18 2.79 29 2.80
25 2.80
8 0.160 0.162 0.001- 4 2.77 6 2.77 5 2.77 16 2.77 2 2.77 15 2.77 23 2.79 24 2.80
22 2.80
9 0.910 0.912 0.002- 13 2.77 6 2.77 4 2.77 12 2.77 10 2.77 11 2.77 30 2.79 32 2.79
28 2.80
10 0.910 0.662 0.001- 1 2.77 11 2.77 9 2.77 12 2.77 5 2.77 16 2.77 17 2.79 20 2.80
28 2.80
11 0.660 0.912 0.001- 2 2.77 15 2.77 1 2.77 10 2.77 13 2.77 9 2.77 30 2.79 21 2.79
17 2.79
12 0.160 0.662 0.001- 14 2.77 16 2.77 9 2.77 10 2.77 3 2.77 4 2.77 28 2.80 26 2.80
27 2.80
13 0.660 0.162 0.001- 9 2.77 6 2.77 14 2.77 7 2.77 11 2.77 15 2.77 29 2.79 30 2.80
31 2.80
14 0.410 0.412 0.002- 13 2.77 15 2.77 7 2.77 3 2.77 12 2.77 16 2.77 25 2.79 31 2.79
27 2.80
15 0.410 0.162 0.001- 11 2.77 2 2.77 16 2.77 14 2.77 13 2.77 8 2.77 31 2.79 22 2.79
21 2.80
16 0.160 0.412 0.001- 8 2.77 15 2.77 5 2.77 12 2.77 14 2.77 10 2.77 20 2.79 22 2.79
27 2.80
17 0.743 0.745 0.080- 40 2.76 38 2.76 36 2.76 30 2.77 18 2.77 21 2.77 19 2.77 20 2.77
28 2.77 10 2.79 1 2.79 11 2.79
18 0.744 0.495 0.080- 36 2.75 41 2.76 44 2.77 29 2.77 17 2.77 24 2.77 19 2.77 20 2.77
25 2.77 5 2.79 7 2.79 1 2.80
19 0.493 0.746 0.080- 38 2.76 45 2.76 21 2.77 23 2.77 41 2.77 17 2.77 25 2.77 26 2.77
18 2.77 3 2.79 1 2.80 2 2.80
20 0.994 0.496 0.080- 36 2.76 34 2.76 35 2.77 28 2.77 27 2.77 22 2.77 24 2.77 17 2.77
18 2.77 16 2.79 10 2.80 5 2.80
21 0.493 0.995 0.080- 39 2.76 37 2.76 38 2.77 23 2.77 19 2.77 31 2.77 22 2.77 17 2.77
30 2.77 11 2.79 15 2.80 2 2.80
22 0.244 0.246 0.080- 35 2.76 39 2.76 31 2.77 33 2.77 24 2.77 20 2.77 27 2.77 23 2.77
21 2.77 15 2.79 16 2.79 8 2.80
23 0.244 0.996 0.080- 39 2.76 46 2.76 45 2.77 21 2.77 19 2.77 24 2.77 22 2.77 32 2.77
26 2.78 4 2.79 2 2.79 8 2.79
24 0.994 0.246 0.080- 35 2.76 46 2.76 44 2.76 22 2.77 23 2.77 20 2.77 18 2.77 29 2.77
32 2.78 5 2.80 8 2.80 6 2.80
25 0.493 0.496 0.080- 41 2.76 42 2.76 43 2.77 26 2.77 27 2.77 31 2.77 19 2.77 18 2.77
29 2.78 14 2.79 3 2.80 7 2.80
26 0.243 0.745 0.080- 45 2.76 32 2.77 28 2.77 25 2.77 27 2.77 47 2.77 43 2.77 19 2.77
23 2.78 12 2.80 3 2.80 4 2.80
27 0.243 0.496 0.081- 34 2.76 43 2.76 28 2.77 33 2.77 20 2.77 26 2.77 25 2.77 22 2.77
31 2.77 16 2.80 14 2.80 12 2.80
28 0.994 0.745 0.080- 40 2.76 34 2.76 27 2.77 20 2.77 26 2.77 32 2.77 47 2.77 17 2.77
30 2.78 12 2.80 10 2.80 9 2.80
29 0.744 0.246 0.080- 42 2.76 44 2.76 48 2.76 18 2.77 30 2.77 24 2.77 31 2.78 25 2.78
32 2.78 13 2.79 6 2.79 7 2.80
30 0.744 0.995 0.080- 37 2.76 48 2.76 40 2.76 17 2.77 21 2.77 32 2.77 29 2.77 31 2.78
28 2.78 9 2.79 11 2.79 13 2.80
31 0.493 0.246 0.080- 42 2.76 37 2.76 33 2.76 22 2.77 27 2.77 21 2.77 25 2.77 30 2.78
29 2.78 15 2.79 14 2.79 13 2.80
32 0.994 0.995 0.080- 46 2.75 48 2.76 26 2.77 28 2.77 23 2.77 30 2.77 29 2.78 24 2.78
47 2.78 9 2.79 4 2.80 6 2.80
33 0.327 0.328 0.158- 31 2.76 27 2.77 22 2.77 43 2.77 34 2.77 37 2.77 42 2.77 35 2.77
39 2.78 51 2.78 49 2.80 50 2.80
34 0.077 0.578 0.158- 27 2.76 20 2.76 28 2.76 47 2.76 35 2.77 33 2.77 43 2.77 36 2.77
40 2.78 55 2.79 51 2.80 53 2.80
35 0.077 0.328 0.158- 24 2.76 22 2.76 51 2.77 20 2.77 34 2.77 36 2.77 39 2.77 33 2.77
46 2.77 44 2.78 58 2.80 57 2.81
36 0.827 0.578 0.158- 18 2.75 20 2.76 17 2.76 44 2.77 41 2.77 35 2.77 38 2.77 34 2.77
55 2.78 40 2.78 64 2.80 58 2.81
37 0.577 0.079 0.158- 30 2.76 21 2.76 31 2.76 48 2.77 42 2.77 40 2.77 33 2.77 39 2.78
38 2.78 50 2.79 56 2.80 52 2.81
38 0.577 0.828 0.158- 19 2.76 17 2.76 21 2.77 45 2.77 36 2.77 40 2.77 39 2.77 41 2.78
37 2.78 56 2.80 61 2.80 64 2.81
39 0.327 0.078 0.158- 21 2.76 23 2.76 22 2.76 45 2.77 35 2.77 38 2.77 46 2.77 33 2.78
37 2.78 50 2.80 57 2.80 61 2.81
40 0.827 0.828 0.158- 28 2.76 17 2.76 30 2.76 37 2.77 48 2.77 38 2.77 47 2.77 34 2.78
36 2.78 55 2.79 54 2.80 56 2.80
41 0.577 0.578 0.158- 25 2.76 18 2.76 42 2.76 44 2.77 36 2.77 19 2.77 43 2.77 38 2.78
45 2.78 64 2.80 62 2.80 60 2.83
42 0.577 0.328 0.158- 29 2.76 31 2.76 41 2.76 25 2.76 44 2.77 48 2.77 37 2.77 33 2.77
43 2.77 49 2.79 52 2.82 60 2.82
43 0.327 0.578 0.158- 47 2.76 27 2.76 25 2.77 33 2.77 26 2.77 34 2.77 41 2.77 45 2.77
42 2.77 53 2.80 62 2.81 49 2.81
44 0.827 0.328 0.158- 29 2.76 24 2.76 42 2.77 41 2.77 48 2.77 18 2.77 36 2.77 46 2.77
35 2.78 58 2.79 59 2.80 60 2.82
45 0.327 0.828 0.158- 26 2.76 19 2.76 23 2.77 39 2.77 47 2.77 38 2.77 46 2.77 43 2.77
41 2.78 63 2.80 61 2.80 62 2.82
46 0.077 0.078 0.158- 32 2.75 24 2.76 23 2.76 48 2.77 44 2.77 45 2.77 39 2.77 35 2.77
47 2.78 57 2.80 59 2.80 63 2.80
47 0.078 0.827 0.158- 43 2.76 34 2.76 26 2.77 45 2.77 28 2.77 40 2.77 46 2.78 32 2.78
48 2.79 63 2.79 54 2.79 53 2.80
48 0.827 0.079 0.158- 32 2.76 30 2.76 29 2.76 44 2.77 37 2.77 42 2.77 46 2.77 40 2.77
47 2.79 59 2.80 54 2.80 52 2.81
49 0.413 0.409 0.237- 52 2.75 60 2.75 50 2.77 62 2.78 42 2.79 53 2.80 33 2.80 51 2.81
43 2.81
50 0.411 0.160 0.237- 56 2.76 61 2.77 51 2.77 52 2.77 49 2.77 57 2.78 37 2.79 39 2.80
33 2.80
51 0.161 0.408 0.236- 57 2.75 58 2.76 35 2.77 50 2.77 33 2.78 53 2.79 34 2.80 55 2.80
49 2.81
52 0.661 0.161 0.238- 49 2.75 54 2.76 60 2.77 59 2.77 50 2.77 56 2.77 37 2.81 48 2.81
42 2.82
53 0.160 0.660 0.237- 68 2.58 54 2.79 55 2.79 63 2.79 62 2.79 51 2.79 47 2.80 49 2.80
43 2.80 34 2.80
54 0.909 0.912 0.237- 52 2.76 59 2.76 56 2.77 55 2.78 53 2.79 63 2.79 47 2.79 40 2.80
48 2.80
55 0.908 0.662 0.236- 64 2.75 56 2.76 58 2.77 36 2.78 54 2.78 40 2.79 53 2.79 34 2.79
51 2.80
56 0.660 0.911 0.237- 55 2.76 50 2.76 61 2.77 54 2.77 52 2.77 64 2.77 38 2.80 40 2.80
37 2.80
57 0.161 0.160 0.237- 51 2.75 63 2.75 59 2.77 61 2.77 50 2.78 58 2.78 46 2.80 39 2.80
35 2.81
58 0.910 0.410 0.237- 51 2.76 60 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.79 35 2.80
36 2.81
59 0.911 0.161 0.237- 54 2.76 58 2.77 60 2.77 57 2.77 63 2.77 52 2.77 48 2.80 46 2.80
44 2.80
60 0.661 0.410 0.238- 49 2.75 58 2.76 52 2.77 59 2.77 62 2.77 64 2.78 42 2.82 44 2.82
41 2.83
61 0.411 0.910 0.237- 62 2.76 63 2.76 50 2.77 56 2.77 64 2.77 57 2.77 38 2.80 45 2.80
39 2.81
62 0.412 0.661 0.237- 66 2.22 64 2.76 61 2.76 60 2.77 63 2.78 49 2.78 53 2.79 41 2.80
43 2.81 45 2.82
63 0.161 0.911 0.237- 57 2.75 61 2.76 59 2.77 62 2.78 54 2.79 53 2.79 47 2.79 45 2.80
46 2.80
64 0.661 0.661 0.237- 55 2.75 62 2.76 61 2.77 58 2.77 56 2.77 60 2.78 41 2.80 36 2.80
38 2.81
65 0.597 0.343 0.326- 71 1.04 66 2.25
66 0.451 0.568 0.307- 69 0.99 62 2.22 65 2.25
67 0.247 0.508 0.325- 70 0.97 68 1.51
68 0.125 0.655 0.325- 70 0.98 67 1.51 53 2.58
69 0.436 0.578 0.341- 66 0.99
70 0.155 0.563 0.312- 67 0.97 68 0.98
71 0.616 0.346 0.360- 65 1.04
72 0.329 0.465 0.379-
73 0.456 0.470 0.382-
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 : 3092.6659
direct lattice vectors reciprocal lattice vectors
11.086898730 0.000000000 0.000000000 0.090196549 -0.052074996 0.000000000
5.543448940 9.601536190 0.000000000 0.000000000 0.104150001 0.000000000
0.000000000 0.000000000 29.052412550 0.000000000 0.000000000 0.034420549
length of vectors
11.086898730 11.086898726 29.052412550 0.104150001 0.104150001 0.034420549
position of ions in fractional coordinates (direct lattice)
0.660068910 0.662309410 0.001436980
0.410100940 0.912338640 0.001390730
0.410179420 0.662289830 0.001511020
0.160113960 0.912369710 0.001489180
0.910097670 0.412230420 0.001476010
0.910105900 0.162312620 0.001424240
0.660193050 0.412281250 0.001427480
0.160028870 0.162298130 0.001376170
0.910089540 0.912355990 0.001537890
0.910044340 0.662320380 0.001481610
0.660040020 0.912306850 0.001482250
0.160125520 0.662277150 0.001462410
0.660167650 0.162270650 0.001432730
0.410178250 0.412264020 0.001535140
0.410133100 0.162268830 0.001496940
0.160114930 0.412239220 0.001491480
0.743494070 0.745489280 0.080309580
0.743510070 0.495496190 0.080323330
0.493341410 0.745712810 0.080347810
0.993741320 0.495563900 0.080360600
0.493431630 0.995487700 0.080348340
0.243519960 0.245630610 0.080364190
0.243564190 0.995583380 0.080207890
0.993742240 0.245577880 0.080368830
0.493089520 0.495748210 0.080444880
0.243384100 0.745268120 0.080464650
0.243318780 0.495622670 0.080548060
0.993872890 0.745075760 0.080460640
0.743513280 0.245525360 0.080292320
0.743510410 0.995401930 0.080342970
0.493135820 0.245652830 0.080402200
0.993843270 0.994900600 0.080497610
0.327232100 0.328456770 0.158135490
0.077116530 0.578023220 0.157883030
0.077208970 0.328317780 0.157891720
0.827044660 0.577865220 0.157662870
0.577303370 0.078515630 0.157798050
0.577088740 0.828026210 0.157780870
0.327051060 0.078141500 0.157720130
0.826933100 0.828474850 0.157715380
0.577323640 0.577606510 0.157899290
0.577381740 0.328296530 0.157826530
0.326877320 0.578331720 0.158241760
0.826879500 0.328174370 0.157910170
0.326989300 0.828374060 0.157739000
0.076753390 0.078314340 0.157668920
0.077843640 0.826938690 0.158498830
0.826941960 0.078532430 0.157773610
0.413386710 0.408920990 0.237234060
0.411357070 0.159669740 0.236788930
0.160598030 0.408105510 0.236344660
0.660861390 0.160714410 0.237543280
0.160316570 0.660276880 0.237412770
0.909463160 0.911936690 0.236819460
0.908141360 0.661566270 0.236160060
0.660277700 0.910932910 0.236863630
0.160876200 0.159947210 0.236805680
0.910131330 0.410447740 0.236862110
0.910824540 0.160640250 0.236932780
0.661036070 0.410025760 0.238102790
0.410970740 0.910326650 0.236892290
0.412058420 0.660670970 0.237340410
0.161143490 0.911418610 0.236867510
0.660649320 0.660560360 0.236958310
0.596749960 0.342778940 0.325655510
0.451264020 0.567791720 0.307373520
0.246600920 0.508122540 0.325480410
0.124831420 0.655150410 0.324912980
0.436094200 0.578382650 0.341223820
0.154779310 0.562929540 0.312199610
0.616415000 0.345672980 0.360453720
0.329124100 0.464527350 0.379351740
0.456449120 0.469942170 0.381519500
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)
0.030065516 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716667 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420549 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716667 0.034716667 0.034420549
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 0.970587
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
11.086898730 0.000000000 0.000000000 0.090196549 -0.052074996 0.000000000
5.543448940 9.601536190 0.000000000 0.000000000 0.104150001 0.000000000
0.000000000 0.000000000 29.052412550 0.000000000 0.000000000 0.034420549
length of vectors
11.086898730 11.086898726 29.052412550 0.104150001 0.104150001 0.034420549
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)
0.66006891 0.66230941 0.00143698
0.41010094 0.91233864 0.00139073
0.41017942 0.66228983 0.00151102
0.16011396 0.91236971 0.00148918
0.91009767 0.41223042 0.00147601
0.91010590 0.16231262 0.00142424
0.66019305 0.41228125 0.00142748
0.16002887 0.16229813 0.00137617
0.91008954 0.91235599 0.00153789
0.91004434 0.66232038 0.00148161
0.66004002 0.91230685 0.00148225
0.16012552 0.66227715 0.00146241
0.66016765 0.16227065 0.00143273
0.41017825 0.41226402 0.00153514
0.41013310 0.16226883 0.00149694
0.16011493 0.41223922 0.00149148
0.74349407 0.74548928 0.08030958
0.74351007 0.49549619 0.08032333
0.49334141 0.74571281 0.08034781
0.99374132 0.49556390 0.08036060
0.49343163 0.99548770 0.08034834
0.24351996 0.24563061 0.08036419
0.24356419 0.99558338 0.08020789
0.99374224 0.24557788 0.08036883
0.49308952 0.49574821 0.08044488
0.24338410 0.74526812 0.08046465
0.24331878 0.49562267 0.08054806
0.99387289 0.74507576 0.08046064
0.74351328 0.24552536 0.08029232
0.74351041 0.99540193 0.08034297
0.49313582 0.24565283 0.08040220
0.99384327 0.99490060 0.08049761
0.32723210 0.32845677 0.15813549
0.07711653 0.57802322 0.15788303
0.07720897 0.32831778 0.15789172
0.82704466 0.57786522 0.15766287
0.57730337 0.07851563 0.15779805
0.57708874 0.82802621 0.15778087
0.32705106 0.07814150 0.15772013
0.82693310 0.82847485 0.15771538
0.57732364 0.57760651 0.15789929
0.57738174 0.32829653 0.15782653
0.32687732 0.57833172 0.15824176
0.82687950 0.32817437 0.15791017
0.32698930 0.82837406 0.15773900
0.07675339 0.07831434 0.15766892
0.07784364 0.82693869 0.15849883
0.82694196 0.07853243 0.15777361
0.41338671 0.40892099 0.23723406
0.41135707 0.15966974 0.23678893
0.16059803 0.40810551 0.23634466
0.66086139 0.16071441 0.23754328
0.16031657 0.66027688 0.23741277
0.90946316 0.91193669 0.23681946
0.90814136 0.66156627 0.23616006
0.66027770 0.91093291 0.23686363
0.16087620 0.15994721 0.23680568
0.91013133 0.41044774 0.23686211
0.91082454 0.16064025 0.23693278
0.66103607 0.41002576 0.23810279
0.41097074 0.91032665 0.23689229
0.41205842 0.66067097 0.23734041
0.16114349 0.91141861 0.23686751
0.66064932 0.66056036 0.23695831
0.59674996 0.34277894 0.32565551
0.45126402 0.56779172 0.30737352
0.24660092 0.50812254 0.32548041
0.12483142 0.65515041 0.32491298
0.43609420 0.57838265 0.34122382
0.15477931 0.56292954 0.31219961
0.61641500 0.34567298 0.36045372
0.32912410 0.46452735 0.37935174
0.45644912 0.46994217 0.38151950
position of ions in cartesian coordinates (Angst):
10.98959556 6.35918777 0.04174774
9.60425026 8.75985247 0.04040406
8.21898755 6.35899977 0.04389878
6.83284216 8.76015079 0.04326427
12.37533899 3.95804530 0.04288165
10.99002367 1.55845050 0.04137761
9.60495355 3.95853334 0.04147174
2.67391527 1.55831137 0.03998106
15.14766941 8.76001906 0.04467941
13.76110865 6.35929310 0.04304434
12.37512330 8.75954724 0.04306294
5.44659499 6.35887802 0.04248654
8.21875094 1.55804752 0.04162426
6.83296926 3.95836791 0.04459952
5.44663312 1.55803004 0.04348972
4.06040508 3.95812979 0.04333109
12.37562522 7.15784230 2.33318705
10.98997868 4.75752460 2.33358652
9.60344714 7.15998853 2.33429772
13.76464255 4.75817472 2.33466930
10.98906175 9.55821118 2.33431312
4.06152188 2.35843119 2.33477360
8.21933714 9.55912985 2.33023271
12.37886802 2.35792490 2.33490841
8.21498846 4.75994438 2.33711784
6.82973064 7.15571883 2.33769221
5.44510964 4.75873900 2.34011547
15.14925751 7.15387187 2.33757571
9.60431374 2.35742063 2.33268561
13.76118439 9.55738765 2.33415711
6.82911082 2.35864454 2.33587788
16.53382036 9.55257412 2.33864978
5.44877249 3.15368956 4.59421749
4.05922536 5.54991087 4.58688292
2.67602088 3.15235505 4.58713539
12.37272673 5.54839382 4.58048674
6.83575139 0.75387066 4.58441405
10.98824543 7.95032362 4.58391493
4.05915540 0.75027844 4.58215028
13.76073157 7.95463125 4.58201229
9.60266093 5.54590981 4.58735531
8.22126793 3.15215101 4.58524146
6.83000810 5.55287294 4.59730489
10.98674714 3.15097809 4.58767140
8.21734656 7.95366352 4.58269850
1.28508861 0.75193797 4.58066251
5.44713696 7.93988176 4.60477340
9.60356228 0.75403197 4.58370401
6.85000922 3.92626968 6.89222178
5.44579523 1.53307479 6.87928968
4.04284615 3.91843982 6.86638257
8.21781543 1.54310522 6.90120537
5.43762475 6.33967236 6.89741374
15.13840043 8.75599313 6.88017665
13.73583013 6.35205248 6.86101949
12.37014207 8.74635530 6.88145990
2.67027733 1.53573893 6.87977631
12.36582998 3.94092883 6.88141574
10.98872046 1.54239317 6.88346887
9.60179683 3.93687717 6.91746048
9.60274028 8.74053427 6.88229254
8.23084576 6.34345623 6.89531151
6.83898408 8.75101877 6.88157262
10.98633473 6.34239420 6.88421058
8.51628393 3.29120440 9.46107823
8.15064290 5.45167275 8.92994231
5.55079078 4.87875696 9.45599115
5.01578616 6.29045037 9.43950594
8.04116692 5.55336195 9.91337519
4.83659370 5.40498835 9.07015187
8.75035120 3.31899163 10.47205018
6.22404921 4.46017616 11.02108325
7.66570559 4.51216675 11.08406191
--------------------------------------------------------------------------------------------------------
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 4612 (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 : 9008
total energy-change (2. order) : 0.4230807E+04 (-0.2539436E+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 232,
dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem
Tr[quadrupol] -14314.013095
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.012014 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66435186
Ewald energy TEWEN = 355447.45779996
-Hartree energ DENC = -405931.55808537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.40269502
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00313915
eigenvalues EBANDS = 2473.03413745
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4230.80659509 eV
energy without entropy = 4230.80345594 energy(sigma->0) = 4230.80554870
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11016
total energy-change (2. order) :-0.4334923E+04 (-0.3930244E+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 232,
dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem
Tr[quadrupol] -14314.013095
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.012014 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66435186
Ewald energy TEWEN = 355447.45779996
-Hartree energ DENC = -405931.55808537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.40269502
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00153265
eigenvalues EBANDS = -1861.88460049
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.11681465 eV
energy without entropy = -104.11528200 energy(sigma->0) = -104.11630377
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10272
total energy-change (2. order) :-0.3218379E+03 (-0.3012529E+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 232,
dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem
Tr[quadrupol] -14314.013095
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.012014 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66435186
Ewald energy TEWEN = 355447.45779996
-Hartree energ DENC = -405931.55808537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.40269502
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00578365
eigenvalues EBANDS = -2183.72977579
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.95467365 eV
energy without entropy = -425.96045730 energy(sigma->0) = -425.95660154
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10992
total energy-change (2. order) :-0.8508661E+01 (-0.8395653E+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 232,
dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem
Tr[quadrupol] -14314.013095
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.012014 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66435186
Ewald energy TEWEN = 355447.45779996
-Hartree energ DENC = -405931.55808537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.40269502
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01104212
eigenvalues EBANDS = -2192.24369552
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.46333491 eV
energy without entropy = -434.47437703 energy(sigma->0) = -434.46701561
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10960
total energy-change (2. order) :-0.2882617E+00 (-0.2875563E+00)
number of electron 674.0000010 magnetization 69.7894110
augmentation part 188.6869791 magnetization 54.5989163
DIPCOR: dipole corrections for dipol
direction 3 min pos 232,
dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem
Tr[quadrupol] -14314.013095
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.012014 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99925E+01 rms(broyden)= 0.99921E+01
rms(prec ) = 0.10060E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66435186
Ewald energy TEWEN = 355447.45779996
-Hartree energ DENC = -405931.55808537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.40269502
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01112839
eigenvalues EBANDS = -2192.53204352
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.75159665 eV
energy without entropy = -434.76272503 energy(sigma->0) = -434.75530611
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9685
total energy-change (2. order) : 0.5629928E+02 (-0.1142841E+02)
number of electron 674.0000011 magnetization 66.5336313
augmentation part 198.5987451 magnetization 48.3190912
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 0.226841 electrons x Angstroem
Tr[quadrupol] -14304.482822
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001505 eV
added-field ion interaction -0.172596 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68491E+01 rms(broyden)= 0.68489E+01
rms(prec ) = 0.70861E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0489
1.0489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.47823678
Ewald energy TEWEN = 355447.45779996
-Hartree energ DENC = -405191.42885284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.39845034
PAW double counting = 52097.94983561 -50389.26733041
entropy T*S EENTRO = -0.00002321
eigenvalues EBANDS = -2793.99106713
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.45231757 eV
energy without entropy = -378.45229436 energy(sigma->0) = -378.45230984
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10245
total energy-change (2. order) :-0.1757296E+03 (-0.2063017E+02)
number of electron 674.0000010 magnetization 64.0988837
augmentation part 191.8891037 magnetization 48.7150568
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -3.082340 electrons x Angstroem
Tr[quadrupol] -14324.586826
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.277952 eV
added-field ion interaction -43.637654 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10255E+02 rms(broyden)= 0.10255E+02
rms(prec ) = 0.12308E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8312
1.3646 0.2978
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1309.73673221
Ewald energy TEWEN = 355447.45779996
-Hartree energ DENC = -405955.91873437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.27616949
PAW double counting = 57114.20333508 -55450.01064636
entropy T*S EENTRO = 0.00363468
eigenvalues EBANDS = -2103.88083787
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -554.18191386 eV
energy without entropy = -554.18554854 energy(sigma->0) = -554.18312542
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10262
total energy-change (2. order) : 0.4808609E+02 (-0.1003842E+02)
number of electron 674.0000011 magnetization 62.4809763
augmentation part 198.2500292 magnetization 48.1722590
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 3.221688 electrons x Angstroem
Tr[quadrupol] -14322.848695
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.303652 eV
added-field ion interaction 93.672184 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84905E+01 rms(broyden)= 0.84896E+01
rms(prec ) = 0.10601E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7544
1.6244 0.4416 0.1973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1447.02086996
Ewald energy TEWEN = 355447.45779996
-Hartree energ DENC = -405555.24185839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.87394298
PAW double counting = 60031.31637935 -58399.42868983
entropy T*S EENTRO = 0.00865410
eigenvalues EBANDS = -2564.05355885
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -506.09582740 eV
energy without entropy = -506.10448150 energy(sigma->0) = -506.09871210
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10181
total energy-change (2. order) : 0.9956998E+02 (-0.4694568E+01)
number of electron 674.0000010 magnetization 60.1393456
augmentation part 201.4134270 magnetization 49.9536173
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -1.299316 electrons x Angstroem
Tr[quadrupol] -14308.899819
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.049390 eV
added-field ion interaction -41.654955 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49547E+01 rms(broyden)= 0.49536E+01
rms(prec ) = 0.68158E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7836
1.9156 0.7479 0.3322 0.1385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1311.94799233
Ewald energy TEWEN = 355447.45779996
-Hartree energ DENC = -405265.32543904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.36229080
PAW double counting = 61363.29269951 -59746.15907169
entropy T*S EENTRO = -0.02911786
eigenvalues EBANDS = -2606.02363538
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.52584804 eV
energy without entropy = -406.49673018 energy(sigma->0) = -406.51614209
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10541
total energy-change (2. order) :-0.1747571E+02 (-0.5092861E+01)
number of electron 674.0000011 magnetization 58.0929246
augmentation part 199.8411582 magnetization 43.4280557
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 1.602014 electrons x Angstroem
Tr[quadrupol] -14324.297200
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.075083 eV
added-field ion interaction 65.698647 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57567E+01 rms(broyden)= 0.57564E+01
rms(prec ) = 0.74123E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7433
2.1471 0.8246 0.3115 0.3115 0.1218
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1419.27590197
Ewald energy TEWEN = 355447.45779996
-Hartree energ DENC = -405560.60369116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.68880649
PAW double counting = 61926.01302009 -60310.43931473
entropy T*S EENTRO = -0.01991024
eigenvalues EBANDS = -2433.32480556
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -424.00155987 eV
energy without entropy = -423.98164963 energy(sigma->0) = -423.99492312
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9617
total energy-change (2. order) : 0.4398869E+02 (-0.1147078E+01)
number of electron 674.0000011 magnetization 57.3234903
augmentation part 200.7158183 magnetization 42.5644624
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.137583 electrons x Angstroem
Tr[quadrupol] -14320.828575
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000554 eV
added-field ion interaction 1.537312 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32930E+01 rms(broyden)= 0.32929E+01
rms(prec ) = 0.37805E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6947
1.8365 0.8288 0.8288 0.2750 0.2750 0.1242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.18909562
Ewald energy TEWEN = 355447.45779996
-Hartree energ DENC = -405582.69295594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.68911715
PAW double counting = 62500.33330253 -60889.41421411
entropy T*S EENTRO = 0.01673442
eigenvalues EBANDS = -2301.54238109
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.01286815 eV
energy without entropy = -380.02960257 energy(sigma->0) = -380.01844629
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10204
total energy-change (2. order) : 0.4621237E+01 (-0.7680914E+00)
number of electron 674.0000011 magnetization 56.1977128
augmentation part 201.0735153 magnetization 39.9642819
DIPCOR: dipole corrections for dipol
direction 3 min pos 241,
dipolmoment 0.000000 0.000000 0.341394 electrons x Angstroem
Tr[quadrupol] -14317.097026
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003410 eV
added-field ion interaction -2.296948 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25129E+01 rms(broyden)= 0.25128E+01
rms(prec ) = 0.32348E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6620
1.9224 0.7532 0.7532 0.5430 0.2695 0.2695 0.1230
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.35198006
Ewald energy TEWEN = 355447.45779996
-Hartree energ DENC = -405495.75556783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.21151817
PAW double counting = 61770.50106487 -60149.06760801
entropy T*S EENTRO = 0.00295508
eigenvalues EBANDS = -2392.04440705
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.39163144 eV
energy without entropy = -375.39458652 energy(sigma->0) = -375.39261647
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10238
total energy-change (2. order) :-0.5691117E+00 (-0.3070600E+00)
number of electron 674.0000011 magnetization 54.8365055
augmentation part 200.8893122 magnetization 39.0284432
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.164712 electrons x Angstroem
Tr[quadrupol] -14316.294536
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000794 eV
added-field ion interaction 1.348998 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16671E+01 rms(broyden)= 0.16670E+01
rms(prec ) = 0.18817E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6406
2.0166 0.7689 0.7689 0.7012 0.2715 0.2715 0.1232 0.2032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.00054178
Ewald energy TEWEN = 355447.45779996
-Hartree energ DENC = -405484.15893045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.00872902
PAW double counting = 61889.23856297 -60267.70476924
entropy T*S EENTRO = -0.00568130
eigenvalues EBANDS = -2404.74762919
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.96074313 eV
energy without entropy = -375.95506183 energy(sigma->0) = -375.95884936
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10329
total energy-change (2. order) :-0.1380794E+01 (-0.1498381E+00)
number of electron 674.0000011 magnetization 53.0089868
augmentation part 200.8380548 magnetization 36.4940329
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.110480 electrons x Angstroem
Tr[quadrupol] -14316.194652
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000357 eV
added-field ion interaction -0.904832 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12261E+01 rms(broyden)= 0.12260E+01
rms(prec ) = 0.14001E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6133
2.0489 0.8109 0.8109 0.6121 0.3467 0.2751 0.2751 0.1232 0.2167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.74714883
Ewald energy TEWEN = 355447.45779996
-Hartree energ DENC = -405489.52996130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.96799573
PAW double counting = 62132.10604044 -60512.55081199
entropy T*S EENTRO = -0.00922382
eigenvalues EBANDS = -2394.48115847
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.34153730 eV
energy without entropy = -377.33231348 energy(sigma->0) = -377.33846269
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10434
total energy-change (2. order) :-0.5450273E+01 (-0.1314068E+00)
number of electron 674.0000011 magnetization 50.6105131
augmentation part 200.7848668 magnetization 33.9741379
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.173477 electrons x Angstroem
Tr[quadrupol] -14316.562980
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000880 eV
added-field ion interaction -1.938373 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12028E+01 rms(broyden)= 0.12028E+01
rms(prec ) = 0.14933E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6996
2.0793 1.0169 1.0169 0.7493 0.6336 0.6336 0.2710 0.2710 0.1232 0.2006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.71308434
Ewald energy TEWEN = 355447.45779996
-Hartree energ DENC = -405507.19848362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.79239032
PAW double counting = 62186.64102720 -60567.28337460
entropy T*S EENTRO = 0.00161004
eigenvalues EBANDS = -2377.86649692
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.79180995 eV
energy without entropy = -382.79342000 energy(sigma->0) = -382.79234664
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11142
total energy-change (2. order) :-0.4470624E+01 (-0.2063810E+00)
number of electron 674.0000011 magnetization 47.8403821
augmentation part 200.4490961 magnetization 32.3750739
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.038529 electrons x Angstroem
Tr[quadrupol] -14317.592450
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000043 eV
added-field ion interaction -0.200600 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10922E+01 rms(broyden)= 0.10922E+01
rms(prec ) = 0.11989E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7066
2.1180 1.1622 1.0473 1.0473 0.6436 0.6436 0.2717 0.2717 0.1232 0.2449
0.1986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.45169411
Ewald energy TEWEN = 355447.45779996
-Hartree energ DENC = -405541.56893922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.03735569
PAW double counting = 62196.91288131 -60577.16833368
entropy T*S EENTRO = 0.01091050
eigenvalues EBANDS = -2347.34643603
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.26243405 eV
energy without entropy = -387.27334455 energy(sigma->0) = -387.26607088
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10735
total energy-change (2. order) :-0.4192997E+01 (-0.1228398E+00)
number of electron 674.0000011 magnetization 45.8970642
augmentation part 200.2982805 magnetization 30.9367370
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 0.053041 electrons x Angstroem
Tr[quadrupol] -14318.128880
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000082 eV
added-field ion interaction -0.040357 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70132E+00 rms(broyden)= 0.70128E+00
rms(prec ) = 0.72301E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6983
2.1115 1.4908 0.9247 0.9247 0.6034 0.6034 0.6092 0.2708 0.2708 0.1232
0.2493 0.1973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.61189820
Ewald energy TEWEN = 355447.45779996
-Hartree energ DENC = -405562.84248348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.92984876
PAW double counting = 62178.10783489 -60558.00803997
entropy T*S EENTRO = 0.00216905
eigenvalues EBANDS = -2327.66509133
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.45543060 eV
energy without entropy = -391.45759965 energy(sigma->0) = -391.45615362
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10332
total energy-change (2. order) :-0.2814647E+01 (-0.5103972E-01)
number of electron 674.0000011 magnetization 43.0032552
augmentation part 200.3140827 magnetization 28.4968402
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 0.031854 electrons x Angstroem
Tr[quadrupol] -14317.905890
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000030 eV
added-field ion interaction -0.024237 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64928E+00 rms(broyden)= 0.64927E+00
rms(prec ) = 0.69646E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7273
2.0494 2.0494 0.7250 0.7250 0.8512 0.7855 0.7855 0.3854 0.2704 0.2704
0.1232 0.1977 0.2366
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.62807121
Ewald energy TEWEN = 355447.45779996
-Hartree energ DENC = -405555.34159337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.14780649
PAW double counting = 62093.96331788 -60473.17203436
entropy T*S EENTRO = 0.00424188
eigenvalues EBANDS = -2336.90832070
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.27007768 eV
energy without entropy = -394.27431957 energy(sigma->0) = -394.27149164
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11457
total energy-change (2. order) :-0.3639811E+01 (-0.9747614E-01)
number of electron 674.0000011 magnetization 40.4701674
augmentation part 200.3422032 magnetization 27.1086129
DIPCOR: dipole corrections for dipol
direction 3 min pos 241,
dipolmoment 0.000000 0.000000 0.026221 electrons x Angstroem
Tr[quadrupol] -14317.634741
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000020 eV
added-field ion interaction -0.176417 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68953E+00 rms(broyden)= 0.68952E+00
rms(prec ) = 0.77951E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7283
2.1903 2.1903 0.8248 0.8248 0.8188 0.8188 0.6945 0.4937 0.2710 0.2710
0.1232 0.2520 0.1975 0.2250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.47590088
Ewald energy TEWEN = 355447.45779996
-Hartree energ DENC = -405546.51841906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.94445322
PAW double counting = 61972.51367424 -60350.55088489
entropy T*S EENTRO = -0.01227206
eigenvalues EBANDS = -2348.17077455
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.90988894 eV
energy without entropy = -397.89761688 energy(sigma->0) = -397.90579825
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11312
total energy-change (2. order) :-0.2087363E+01 (-0.6655437E-01)
number of electron 674.0000011 magnetization 39.3482668
augmentation part 200.3271866 magnetization 27.0825248
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.028138 electrons x Angstroem
Tr[quadrupol] -14317.661631
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000023 eV
added-field ion interaction 0.734184 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67773E+00 rms(broyden)= 0.67773E+00
rms(prec ) = 0.75979E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7089
2.2168 2.2168 0.9396 0.9396 0.7771 0.7771 0.6176 0.4612 0.1232 0.2726
0.2726 0.3395 0.2642 0.1976 0.2182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.38649878
Ewald energy TEWEN = 355447.45779996
-Hartree energ DENC = -405545.83953387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.78929526
PAW double counting = 61894.03649601 -60271.13180826
entropy T*S EENTRO = -0.01885665
eigenvalues EBANDS = -2351.62777677
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.99725223 eV
energy without entropy = -399.97839558 energy(sigma->0) = -399.99096668
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10633
total energy-change (2. order) :-0.6264428E+00 (-0.1498436E-01)
number of electron 674.0000011 magnetization 34.6295429
augmentation part 200.2954425 magnetization 22.9147772
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.031806 electrons x Angstroem
Tr[quadrupol] -14317.855751
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000030 eV
added-field ion interaction 1.304358 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64265E+00 rms(broyden)= 0.64265E+00
rms(prec ) = 0.70815E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8125
2.5646 2.5646 1.3997 1.3997 0.7399 0.7399 0.7389 0.5951 0.5951 0.3497
0.2709 0.2709 0.1232 0.2420 0.1979 0.2078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.95666621
Ewald energy TEWEN = 355447.45779996
-Hartree energ DENC = -405548.36413700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.42017109
PAW double counting = 61876.78576468 -60253.60720971
entropy T*S EENTRO = -0.02064846
eigenvalues EBANDS = -2350.20273511
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.62369502 eV
energy without entropy = -400.60304656 energy(sigma->0) = -400.61681220
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12860
total energy-change (2. order) :-0.2849458E+01 (-0.1330993E+00)
number of electron 674.0000011 magnetization 28.9416240
augmentation part 200.1952888 magnetization 18.9471152
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.058620 electrons x Angstroem
Tr[quadrupol] -14318.359898
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000101 eV
added-field ion interaction 2.404022 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56014E+00 rms(broyden)= 0.56013E+00
rms(prec ) = 0.60426E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9200
4.7417 2.2343 1.4688 1.4688 0.8514 0.7562 0.7562 0.6194 0.6194 0.4951
0.1232 0.2710 0.2710 0.3145 0.2424 0.1978 0.2080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.05625872
Ewald energy TEWEN = 355447.45779996
-Hartree energ DENC = -405555.03456514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.42963234
PAW double counting = 61813.92929899 -60190.10200054
entropy T*S EENTRO = -0.00665278
eigenvalues EBANDS = -2346.15355811
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.47315323 eV
energy without entropy = -403.46650045 energy(sigma->0) = -403.47093564
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13497
total energy-change (2. order) :-0.3463247E+01 (-0.1534913E+00)
number of electron 674.0000011 magnetization 24.4788356
augmentation part 200.0998454 magnetization 16.3245308
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.025171 electrons x Angstroem
Tr[quadrupol] -14318.610415
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000019 eV
added-field ion interaction 1.107379 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60400E+00 rms(broyden)= 0.60399E+00
rms(prec ) = 0.68283E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0230
6.8542 2.1861 1.5714 1.5714 0.8969 0.7817 0.7817 0.6344 0.6344 0.5611
0.1232 0.2710 0.2710 0.3496 0.2804 0.2410 0.1978 0.2066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.75969805
Ewald energy TEWEN = 355447.45779996
-Hartree energ DENC = -405553.24861769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.75889485
PAW double counting = 61733.91792536 -60109.69237429
entropy T*S EENTRO = -0.01594380
eigenvalues EBANDS = -2347.82441596
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.93640020 eV
energy without entropy = -406.92045640 energy(sigma->0) = -406.93108560
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12679
total energy-change (2. order) :-0.2376129E+01 (-0.8723990E-01)
number of electron 674.0000011 magnetization 21.2853669
augmentation part 200.0249262 magnetization 14.9974363
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.012993 electrons x Angstroem
Tr[quadrupol] -14318.759858
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction -0.494095 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66823E+00 rms(broyden)= 0.66822E+00
rms(prec ) = 0.76257E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0574
8.0917 2.2156 1.6428 1.6428 0.7972 0.7972 0.8533 0.6350 0.6350 0.4870
0.4483 0.1232 0.2710 0.2710 0.3134 0.2417 0.1980 0.2060 0.2211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.15823751
Ewald energy TEWEN = 355447.45779996
-Hartree energ DENC = -405545.08093158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.75578732
PAW double counting = 61661.56265835 -60037.16868623
entropy T*S EENTRO = -0.02399683
eigenvalues EBANDS = -2354.92403137
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.31252954 eV
energy without entropy = -409.28853272 energy(sigma->0) = -409.30453060
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11594
total energy-change (2. order) :-0.1007619E+01 (-0.3256607E-01)
number of electron 674.0000011 magnetization 18.5018188
augmentation part 199.9959502 magnetization 13.6293543
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.040998 electrons x Angstroem
Tr[quadrupol] -14318.775169
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000049 eV
added-field ion interaction -1.436689 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65158E+00 rms(broyden)= 0.65157E+00
rms(prec ) = 0.74128E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0525
8.7669 2.2268 1.6815 1.6815 0.8053 0.8053 0.8200 0.6462 0.6462 0.4331
0.4331 0.1232 0.2710 0.2710 0.3271 0.2802 0.2433 0.1983 0.2073 0.1824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.21559930
Ewald energy TEWEN = 355447.45779996
-Hartree energ DENC = -405535.08325645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.78262106
PAW double counting = 61610.40624452 -59985.88841672
entropy T*S EENTRO = -0.02288257
eigenvalues EBANDS = -2364.13849109
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.32014867 eV
energy without entropy = -410.29726610 energy(sigma->0) = -410.31252114
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11093
total energy-change (2. order) :-0.5115499E+00 (-0.1645786E-01)
number of electron 674.0000011 magnetization 17.1622235
augmentation part 199.9935445 magnetization 13.5295775
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.059015 electrons x Angstroem
Tr[quadrupol] -14318.713552
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000102 eV
added-field ion interaction -1.539799 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62075E+00 rms(broyden)= 0.62075E+00
rms(prec ) = 0.69789E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0211
8.9387 2.2198 1.6995 1.6995 0.8057 0.8057 0.8204 0.6548 0.6548 0.4484
0.2955 0.2955 0.3482 0.2709 0.2709 0.1232 0.2747 0.2399 0.1974 0.2064
0.1729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.11243642
Ewald energy TEWEN = 355447.45779996
-Hartree energ DENC = -405525.54016823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.20687320
PAW double counting = 61580.02912726 -59955.57670195
entropy T*S EENTRO = -0.01999003
eigenvalues EBANDS = -2373.45170849
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.83169855 eV
energy without entropy = -410.81170852 energy(sigma->0) = -410.82503520
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10407
total energy-change (2. order) :-0.5498971E+00 (-0.3864690E-02)
number of electron 674.0000011 magnetization 15.2630244
augmentation part 200.0026654 magnetization 12.2040692
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.067750 electrons x Angstroem
Tr[quadrupol] -14318.653275
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000134 eV
added-field ion interaction -1.565583 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60659E+00 rms(broyden)= 0.60659E+00
rms(prec ) = 0.68111E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0376
9.1869 2.1881 1.7586 1.7586 0.7991 0.7991 0.8447 0.5975 0.5975 0.6604
0.6604 0.4799 0.4465 0.2710 0.2710 0.1232 0.3185 0.2514 0.2412 0.1979
0.2066 0.1699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.08661994
Ewald energy TEWEN = 355447.45779996
-Hartree energ DENC = -405520.45071055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.58831514
PAW double counting = 61578.19479714 -59953.95915271
entropy T*S EENTRO = -0.01519598
eigenvalues EBANDS = -2378.23470186
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.38159560 eV
energy without entropy = -411.36639962 energy(sigma->0) = -411.37653027
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10811
total energy-change (2. order) :-0.5064632E+00 (-0.4242019E-02)
number of electron 674.0000011 magnetization 10.8749573
augmentation part 200.0202212 magnetization 8.5464612
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.075465 electrons x Angstroem
Tr[quadrupol] -14318.552025
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000167 eV
added-field ion interaction -1.518705 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57865E+00 rms(broyden)= 0.57865E+00
rms(prec ) = 0.65149E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1335
10.5762 2.1439 2.0142 2.0142 1.0447 1.0447 0.7937 0.7937 0.8093 0.6592
0.6592 0.5690 0.5690 0.1232 0.2710 0.2710 0.3428 0.3097 0.2469 0.2406
0.1978 0.2065 0.1690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.13346626
Ewald energy TEWEN = 355447.45779996
-Hartree energ DENC = -405511.60101156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.94061551
PAW double counting = 61593.60292770 -59969.96423401
entropy T*S EENTRO = -0.00091685
eigenvalues EBANDS = -2386.40733918
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.88805884 eV
energy without entropy = -411.88714199 energy(sigma->0) = -411.88775323
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12656
total energy-change (2. order) :-0.7293001E+00 (-0.1508626E-01)
number of electron 674.0000011 magnetization 3.3659289
augmentation part 200.0771343 magnetization 1.8027924
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.066288 electrons x Angstroem
Tr[quadrupol] -14318.335313
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000129 eV
added-field ion interaction -0.938459 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46680E+00 rms(broyden)= 0.46680E+00
rms(prec ) = 0.53044E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2933
14.1881 2.5660 2.5660 1.9672 1.0194 1.0194 0.7902 0.7902 0.7695 0.7695
0.6756 0.6394 0.6394 0.1232 0.3664 0.2710 0.2710 0.3223 0.2452 0.2452
0.1979 0.2060 0.2209 0.1689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.71375011
Ewald energy TEWEN = 355447.45779996
-Hartree energ DENC = -405490.26686080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.99867517
PAW double counting = 61590.33942581 -59967.42534946
entropy T*S EENTRO = 0.01632544
eigenvalues EBANDS = -2407.40175845
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.61735890 eV
energy without entropy = -412.63368434 energy(sigma->0) = -412.62280072
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13880
total energy-change (2. order) :-0.2631187E+00 (-0.2272313E-01)
number of electron 674.0000011 magnetization 4.3442122
augmentation part 200.1903841 magnetization 4.1889582
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.026023 electrons x Angstroem
Tr[quadrupol] -14317.716481
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000020 eV
added-field ion interaction -0.135485 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32799E+00 rms(broyden)= 0.32798E+00
rms(prec ) = 0.34736E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3280
15.7194 2.6309 2.6309 1.8342 1.0222 1.0222 0.9111 0.9111 0.7791 0.7791
0.6763 0.6106 0.6106 0.4942 0.3574 0.2710 0.2710 0.1232 0.3032 0.2511
0.2396 0.1978 0.2065 0.1783 0.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.51683295
Ewald energy TEWEN = 355447.45779996
-Hartree energ DENC = -405449.56017639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.27151893
PAW double counting = 61594.45728291 -59972.84169788
entropy T*S EENTRO = 0.00417086
eigenvalues EBANDS = -2447.13684230
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.88047764 eV
energy without entropy = -412.88464850 energy(sigma->0) = -412.88186792
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11356
total energy-change (2. order) :-0.7627071E+00 (-0.7347370E-02)
number of electron 674.0000011 magnetization 5.3153064
augmentation part 200.1645341 magnetization 4.8454870
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.002136 electrons x Angstroem
Tr[quadrupol] -14317.645246
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.030234 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22494E+00 rms(broyden)= 0.22494E+00
rms(prec ) = 0.24426E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3613
17.0084 2.6230 2.6230 1.7931 1.1609 1.1609 1.0068 1.0068 0.7730 0.7730
0.6308 0.6308 0.6192 0.6192 0.4265 0.2710 0.2710 0.1232 0.3352 0.3086
0.2456 0.2406 0.1978 0.2065 0.1711 0.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.68257150
Ewald energy TEWEN = 355447.45779996
-Hartree energ DENC = -405447.15073852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.50832168
PAW double counting = 61644.04686830 -60022.75351409
entropy T*S EENTRO = 0.00276661
eigenvalues EBANDS = -2449.38789353
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.64318477 eV
energy without entropy = -413.64595138 energy(sigma->0) = -413.64410697
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10917
total energy-change (2. order) :-0.7598675E+00 (-0.4710652E-02)
number of electron 674.0000011 magnetization 3.9721973
augmentation part 200.1570159 magnetization 3.2265937
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.016252 electrons x Angstroem
Tr[quadrupol] -14317.387690
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000008 eV
added-field ion interaction 0.230081 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19395E+00 rms(broyden)= 0.19395E+00
rms(prec ) = 0.20391E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4263
19.2502 2.5584 2.5584 1.8168 1.2250 1.2250 1.1990 1.1990 0.7763 0.7763
0.6574 0.6574 0.6174 0.6174 0.5175 0.1232 0.2710 0.2710 0.3561 0.3229
0.2854 0.2477 0.2397 0.1978 0.2065 0.1710 0.1669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.88241092
Ewald energy TEWEN = 355447.45779996
-Hartree energ DENC = -405441.41996711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.72838959
PAW double counting = 61670.79327290 -60049.65881320
entropy T*S EENTRO = 0.00411442
eigenvalues EBANDS = -2455.14089306
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.40305226 eV
energy without entropy = -414.40716668 energy(sigma->0) = -414.40442374
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11157
total energy-change (2. order) :-0.8247341E+00 (-0.4530066E-02)
number of electron 674.0000011 magnetization 2.9155320
augmentation part 200.1841301 magnetization 2.3794870
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.041520 electrons x Angstroem
Tr[quadrupol] -14316.716494
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000050 eV
added-field ion interaction 0.587815 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15870E+00 rms(broyden)= 0.15869E+00
rms(prec ) = 0.16847E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4739
21.0435 2.5520 2.5520 1.9147 1.4932 1.4932 1.1038 1.1038 0.7905 0.7905
0.6604 0.6604 0.6347 0.6347 0.5752 0.4502 0.3554 0.2710 0.2710 0.1232
0.3056 0.2643 0.2426 0.2411 0.1978 0.2065 0.1710 0.1667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.24010257
Ewald energy TEWEN = 355447.45779996
-Hartree energ DENC = -405417.56045593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.78292968
PAW double counting = 61659.06297355 -60037.92360673
entropy T*S EENTRO = 0.00243769
eigenvalues EBANDS = -2479.24060045
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.22778634 eV
energy without entropy = -415.23022402 energy(sigma->0) = -415.22859890
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10841
total energy-change (2. order) :-0.4252113E+00 (-0.2757442E-02)
number of electron 674.0000011 magnetization 2.9388225
augmentation part 200.1961504 magnetization 2.5771643
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 0.057197 electrons x Angstroem
Tr[quadrupol] -14316.113981
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000096 eV
added-field ion interaction 0.127137 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11520E+00 rms(broyden)= 0.11520E+00
rms(prec ) = 0.12245E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4663
21.5194 2.7089 2.7089 1.9035 1.5587 1.5587 1.0618 1.0618 0.7933 0.7933
0.6501 0.6501 0.6588 0.6588 0.6337 0.5065 0.3675 0.2710 0.2710 0.1232
0.3055 0.3055 0.2448 0.2416 0.1978 0.2065 0.2255 0.1711 0.1667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.77937882
Ewald energy TEWEN = 355447.45779996
-Hartree energ DENC = -405400.01109239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.29362926
PAW double counting = 61653.05957362 -60031.80209967
entropy T*S EENTRO = 0.00058239
eigenvalues EBANDS = -2496.38140293
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.65299763 eV
energy without entropy = -415.65358002 energy(sigma->0) = -415.65319176
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10336
total energy-change (2. order) :-0.1461281E+00 (-0.8195422E-03)
number of electron 674.0000011 magnetization 2.9097739
augmentation part 200.1894908 magnetization 2.5320586
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.084448 electrons x Angstroem
Tr[quadrupol] -14316.046327
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000209 eV
added-field ion interaction 3.211264 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10044E+00 rms(broyden)= 0.10044E+00
rms(prec ) = 0.10874E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4525
21.8797 2.8370 2.8370 1.8539 1.5775 1.5775 1.0568 1.0568 0.7917 0.7917
0.7092 0.7092 0.6370 0.6370 0.6581 0.5302 0.4314 0.1232 0.2710 0.2710
0.3475 0.3099 0.2520 0.2520 0.2393 0.2065 0.1978 0.1949 0.1710 0.1667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.86339265
Ewald energy TEWEN = 355447.45779996
-Hartree energ DENC = -405394.09797164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.16063452
PAW double counting = 61664.80715462 -60043.53747680
entropy T*S EENTRO = 0.00106890
eigenvalues EBANDS = -2505.40436128
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.79912575 eV
energy without entropy = -415.80019465 energy(sigma->0) = -415.79948205
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10722
total energy-change (2. order) :-0.1317348E+00 (-0.7387932E-03)
number of electron 674.0000011 magnetization 2.0036567
augmentation part 200.1860339 magnetization 1.6214503
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.108565 electrons x Angstroem
Tr[quadrupol] -14315.843302
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000345 eV
added-field ion interaction 6.071855 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88011E-01 rms(broyden)= 0.88009E-01
rms(prec ) = 0.95199E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4641
22.7885 2.8492 2.8492 1.7937 1.6294 1.6294 1.1020 1.1020 0.8812 0.8812
0.7811 0.7811 0.6362 0.6362 0.5927 0.5927 0.5577 0.3633 0.2710 0.2710
0.1232 0.3259 0.3003 0.2538 0.2411 0.2411 0.1978 0.2065 0.1667 0.1707
0.1702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.72384820
Ewald energy TEWEN = 355447.45779996
-Hartree energ DENC = -405386.37756079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.03460723
PAW double counting = 61680.58323584 -60059.37669954
entropy T*S EENTRO = 0.00077312
eigenvalues EBANDS = -2515.92749785
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.93086052 eV
energy without entropy = -415.93163363 energy(sigma->0) = -415.93111822
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11617
total energy-change (2. order) :-0.6031136E-01 (-0.1444509E-02)
number of electron 674.0000011 magnetization 1.1017184
augmentation part 200.2053821 magnetization 0.8888595
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.125885 electrons x Angstroem
Tr[quadrupol] -14315.149329
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000464 eV
added-field ion interaction 7.416097 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64832E-01 rms(broyden)= 0.64829E-01
rms(prec ) = 0.68231E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4672
23.4988 2.6679 2.6679 2.2260 1.6160 1.6160 1.1285 1.1285 1.0220 1.0220
0.7806 0.7806 0.6409 0.6409 0.6005 0.6005 0.5800 0.4516 0.3609 0.2710
0.2710 0.1232 0.3170 0.2951 0.2482 0.2414 0.2414 0.1978 0.2065 0.1710
0.1670 0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.06797106
Ewald energy TEWEN = 355447.45779996
-Hartree energ DENC = -405364.96883794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.91618814
PAW double counting = 61696.06792040 -60075.04938697
entropy T*S EENTRO = -0.00105912
eigenvalues EBANDS = -2538.43240072
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.99117187 eV
energy without entropy = -415.99011275 energy(sigma->0) = -415.99081883
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11006
total energy-change (2. order) :-0.8432791E-01 (-0.7417953E-03)
number of electron 674.0000011 magnetization 0.7711620
augmentation part 200.2253824 magnetization 0.7353541
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.135265 electrons x Angstroem
Tr[quadrupol] -14314.693580
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000535 eV
added-field ion interaction 7.968729 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53422E-01 rms(broyden)= 0.53421E-01
rms(prec ) = 0.56018E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4669
23.6342 2.8625 2.8625 2.3197 1.6967 1.6967 1.1372 1.1372 1.0728 1.0728
0.7854 0.7854 0.6441 0.6441 0.6819 0.6148 0.6148 0.5044 0.3838 0.1232
0.2710 0.2710 0.3438 0.3160 0.2914 0.2491 0.2403 0.2403 0.1978 0.2065
0.1711 0.1669 0.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.62053165
Ewald energy TEWEN = 355447.45779996
-Hartree energ DENC = -405349.76199857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.77508415
PAW double counting = 61692.45278225 -60071.46158372
entropy T*S EENTRO = -0.00117198
eigenvalues EBANDS = -2554.10757684
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.07549978 eV
energy without entropy = -416.07432780 energy(sigma->0) = -416.07510912
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11102
total energy-change (2. order) :-0.1079407E+00 (-0.6318697E-03)
number of electron 674.0000011 magnetization 0.7637532
augmentation part 200.2264364 magnetization 0.7730041
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.140165 electrons x Angstroem
Tr[quadrupol] -14314.282424
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000575 eV
added-field ion interaction 7.839194 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48749E-01 rms(broyden)= 0.48748E-01
rms(prec ) = 0.51137E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4697
23.5901 3.1591 3.1591 2.3652 1.8427 1.8427 1.1353 1.1353 1.1647 0.9437
0.9437 0.7845 0.7845 0.6398 0.6398 0.5713 0.5713 0.5553 0.5553 0.3680
0.2710 0.2710 0.1232 0.3268 0.3081 0.2780 0.2482 0.2402 0.2402 0.1978
0.2065 0.1711 0.1670 0.1683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.49095660
Ewald energy TEWEN = 355447.45779996
-Hartree energ DENC = -405338.20855560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.65762031
PAW double counting = 61688.10035811 -60066.97908912
entropy T*S EENTRO = -0.00087539
eigenvalues EBANDS = -2565.65228866
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.18344048 eV
energy without entropy = -416.18256508 energy(sigma->0) = -416.18314868
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11923
total energy-change (2. order) :-0.1439496E-01 (-0.1035793E-02)
number of electron 674.0000011 magnetization 0.6026156
augmentation part 200.2169465 magnetization 0.5766504
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.143212 electrons x Angstroem
Tr[quadrupol] -14313.737726
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000600 eV
added-field ion interaction 7.154999 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54787E-01 rms(broyden)= 0.54786E-01
rms(prec ) = 0.58846E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4667
23.7316 4.3428 2.2990 2.2990 2.0531 2.0531 1.3438 1.1283 1.1283 0.9719
0.9719 0.7826 0.7826 0.6393 0.6393 0.6359 0.5907 0.5907 0.5145 0.3760
0.2710 0.2710 0.1232 0.3370 0.3113 0.2880 0.2489 0.2407 0.2407 0.1978
0.2065 0.2179 0.1711 0.1670 0.1683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.80673643
Ewald energy TEWEN = 355447.45779996
-Hartree energ DENC = -405324.95993020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.66067110
PAW double counting = 61693.76705181 -60072.53132378
entropy T*S EENTRO = -0.00091647
eigenvalues EBANDS = -2578.34855761
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.19783544 eV
energy without entropy = -416.19691897 energy(sigma->0) = -416.19752995
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11436
total energy-change (2. order) : 0.1922705E-02 (-0.5401885E-03)
number of electron 674.0000011 magnetization 0.3516768
augmentation part 200.2140132 magnetization 0.3356058
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.144132 electrons x Angstroem
Tr[quadrupol] -14313.372779
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000608 eV
added-field ion interaction 6.770922 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44310E-01 rms(broyden)= 0.44309E-01
rms(prec ) = 0.47906E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4707
23.9829 5.0201 2.4508 2.4508 2.0489 1.5913 1.5913 1.1276 1.1276 1.0447
1.0447 0.7819 0.7819 0.6421 0.6421 0.6877 0.6239 0.6239 0.4627 0.4627
0.3643 0.2710 0.2710 0.1232 0.3280 0.3055 0.2788 0.2480 0.2403 0.2403
0.2065 0.1978 0.1711 0.1670 0.1683 0.1748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.42265168
Ewald energy TEWEN = 355447.45779996
-Hartree energ DENC = -405315.44482995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.65675205
PAW double counting = 61697.66027923 -60076.39676168
entropy T*S EENTRO = -0.00089198
eigenvalues EBANDS = -2587.50154537
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.19591274 eV
energy without entropy = -416.19502075 energy(sigma->0) = -416.19561541
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10897
total energy-change (2. order) :-0.5265632E-01 (-0.2277215E-03)
number of electron 674.0000011 magnetization 0.1702909
augmentation part 200.2159774 magnetization 0.1897739
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.138901 electrons x Angstroem
Tr[quadrupol] -14313.168964
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000564 eV
added-field ion interaction 6.110783 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35110E-01 rms(broyden)= 0.35109E-01
rms(prec ) = 0.38672E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4759
24.1139 5.3976 2.6837 2.6837 2.1296 1.5352 1.5352 1.1327 1.1327 1.1157
1.1157 0.7836 0.7836 0.7330 0.6434 0.6434 0.6708 0.6708 0.4991 0.4991
0.3852 0.2710 0.2710 0.1232 0.3552 0.3098 0.3098 0.2730 0.2487 0.2399
0.2399 0.2065 0.1978 0.1711 0.1670 0.1680 0.1692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.76255643
Ewald energy TEWEN = 355447.45779996
-Hartree energ DENC = -405309.95800477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.58600564
PAW double counting = 61696.41929253 -60075.14976617
entropy T*S EENTRO = -0.00098772
eigenvalues EBANDS = -2592.31609827
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.24856905 eV
energy without entropy = -416.24758133 energy(sigma->0) = -416.24823981
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11448
total energy-change (2. order) :-0.8616302E-01 (-0.2918162E-03)
number of electron 674.0000011 magnetization 0.1276317
augmentation part 200.2160533 magnetization 0.1611857
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.127156 electrons x Angstroem
Tr[quadrupol] -14313.063726
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000473 eV
added-field ion interaction 5.594060 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26778E-01 rms(broyden)= 0.26777E-01
rms(prec ) = 0.28687E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4893
24.0468 6.1673 2.7391 2.7391 2.4222 1.6496 1.6496 1.1326 1.1326 1.1536
1.1536 0.7849 0.7849 0.7722 0.7722 0.6416 0.6416 0.6288 0.5220 0.5105
0.5105 0.3695 0.2710 0.2710 0.1232 0.3347 0.3102 0.2896 0.2643 0.2479
0.2401 0.2401 0.2065 0.1978 0.1711 0.1686 0.1671 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.24592455
Ewald energy TEWEN = 355447.45779996
-Hartree energ DENC = -405306.89080910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.48655547
PAW double counting = 61690.42437898 -60069.10566239
entropy T*S EENTRO = -0.00043538
eigenvalues EBANDS = -2594.90311747
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.33473207 eV
energy without entropy = -416.33429669 energy(sigma->0) = -416.33458694
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12049
total energy-change (2. order) :-0.8003151E-01 (-0.4412873E-03)
number of electron 674.0000011 magnetization 0.1384851
augmentation part 200.2152128 magnetization 0.1570382
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.108170 electrons x Angstroem
Tr[quadrupol] -14312.944534
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000342 eV
added-field ion interaction 4.436047 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22938E-01 rms(broyden)= 0.22937E-01
rms(prec ) = 0.25942E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5379
23.8225 8.3629 3.0342 2.6603 2.6603 1.7630 1.7630 1.1321 1.1321 1.2302
1.2302 0.7841 0.7841 0.8426 0.8426 0.6406 0.6406 0.6064 0.6064 0.5303
0.5303 0.3917 0.1232 0.2710 0.2710 0.3569 0.3193 0.3083 0.2814 0.1978
0.2065 0.2399 0.2399 0.2483 0.2483 0.1711 0.1685 0.1671 0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.08804202
Ewald energy TEWEN = 355447.45779996
-Hartree energ DENC = -405304.63891224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.40528534
PAW double counting = 61688.33819550 -60067.00001329
entropy T*S EENTRO = -0.00034813
eigenvalues EBANDS = -2596.01544606
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.41476358 eV
energy without entropy = -416.41441545 energy(sigma->0) = -416.41464753
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11983
total energy-change (2. order) :-0.1155958E+00 (-0.3980781E-03)
number of electron 674.0000011 magnetization 0.0952147
augmentation part 200.2142345 magnetization 0.0908157
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.088479 electrons x Angstroem
Tr[quadrupol] -14312.842090
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000229 eV
added-field ion interaction 3.364545 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16096E-01 rms(broyden)= 0.16095E-01
rms(prec ) = 0.19260E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5515
23.8298 9.5183 2.9786 2.7676 2.7676 1.8382 1.8382 1.1324 1.1324 1.2375
1.2375 0.7839 0.7839 0.8586 0.8586 0.6418 0.6418 0.6639 0.6639 0.5249
0.5092 0.5092 0.1232 0.3752 0.2710 0.2710 0.3484 0.3187 0.3050 0.2780
0.1978 0.2065 0.2487 0.2397 0.2397 0.2450 0.1711 0.1685 0.1671 0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.01665328
Ewald energy TEWEN = 355447.45779996
-Hartree energ DENC = -405302.85139009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.28896688
PAW double counting = 61690.83386352 -60069.54655020
entropy T*S EENTRO = -0.00030081
eigenvalues EBANDS = -2596.68003524
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.53035939 eV
energy without entropy = -416.53005858 energy(sigma->0) = -416.53025912
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10846
total energy-change (2. order) :-0.4737617E-01 (-0.7454733E-04)
number of electron 674.0000011 magnetization 0.0053247
augmentation part 200.2151832 magnetization 0.0036064
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.081817 electrons x Angstroem
Tr[quadrupol] -14312.844007
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000196 eV
added-field ion interaction 3.111195 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99095E-02 rms(broyden)= 0.99089E-02
rms(prec ) = 0.10652E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5478
23.9151 10.0839 2.8992 2.8992 2.6089 1.8869 1.8869 1.1325 1.1325 1.2595
1.2595 1.1154 0.7843 0.7843 0.7837 0.7837 0.6418 0.6418 0.6378 0.5730
0.5303 0.5303 0.1232 0.3908 0.2710 0.2710 0.3608 0.3276 0.3117 0.3061
0.2769 0.1978 0.2065 0.2483 0.2399 0.2399 0.2438 0.1711 0.1685 0.1671
0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.76333680
Ewald energy TEWEN = 355447.45779996
-Hartree energ DENC = -405302.84733944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.23739480
PAW double counting = 61689.68124764 -60068.42306050
entropy T*S EENTRO = -0.00034273
eigenvalues EBANDS = -2596.39740542
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.57773556 eV
energy without entropy = -416.57739283 energy(sigma->0) = -416.57762132
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10812
total energy-change (2. order) :-0.2818124E-01 (-0.4807687E-04)
number of electron 674.0000011 magnetization -0.0402063
augmentation part 200.2160573 magnetization -0.0266341
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.075695 electrons x Angstroem
Tr[quadrupol] -14312.858880
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000168 eV
added-field ion interaction 2.878421 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97433E-02 rms(broyden)= 0.97429E-02
rms(prec ) = 0.11617E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5419
23.9787 10.4350 3.0294 3.0294 2.2560 2.2560 1.5155 1.5155 1.1324 1.1324
1.2464 1.2464 0.7844 0.7844 0.8021 0.8021 0.6407 0.6407 0.6037 0.6037
0.5711 0.5429 0.5429 0.3927 0.1232 0.2710 0.2710 0.3607 0.3237 0.3095
0.2944 0.2732 0.1978 0.2065 0.2487 0.2396 0.2396 0.2433 0.1711 0.1685
0.1671 0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.53059141
Ewald energy TEWEN = 355447.45779996
-Hartree energ DENC = -405303.11693427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.20559009
PAW double counting = 61686.00877040 -60064.75625629
entropy T*S EENTRO = -0.00042716
eigenvalues EBANDS = -2595.88568426
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.60591680 eV
energy without entropy = -416.60548964 energy(sigma->0) = -416.60577441
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10151
total energy-change (2. order) :-0.1209697E-01 (-0.1675369E-04)
number of electron 674.0000011 magnetization -0.0708269
augmentation part 200.2156429 magnetization -0.0488232
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.071024 electrons x Angstroem
Tr[quadrupol] -14312.841025
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000148 eV
added-field ion interaction 2.488866 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60199E-02 rms(broyden)= 0.60195E-02
rms(prec ) = 0.63389E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5595
24.0973 11.0912 3.2296 3.2296 2.3602 2.3602 1.6467 1.6467 1.1319 1.1319
1.2066 1.2066 0.9677 0.7842 0.7842 0.7786 0.7786 0.6410 0.6410 0.6474
0.6017 0.5353 0.5353 0.4212 0.1232 0.2710 0.2710 0.3696 0.3438 0.3190
0.3052 0.2823 0.1978 0.2065 0.2680 0.2485 0.2399 0.2399 0.2422 0.1711
0.1685 0.1671 0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.14105620
Ewald energy TEWEN = 355447.45779996
-Hartree energ DENC = -405303.07643221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.19592094
PAW double counting = 61684.12874757 -60062.86187419
entropy T*S EENTRO = -0.00048273
eigenvalues EBANDS = -2595.55338263
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.61801377 eV
energy without entropy = -416.61753105 energy(sigma->0) = -416.61785287
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9959
total energy-change (2. order) :-0.9312830E-02 (-0.1914754E-04)
number of electron 674.0000011 magnetization -0.0682005
augmentation part 200.2146884 magnetization -0.0419810
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.065609 electrons x Angstroem
Tr[quadrupol] -14312.834342
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000126 eV
added-field ion interaction 2.299107 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63317E-02 rms(broyden)= 0.63313E-02
rms(prec ) = 0.81899E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5532
24.1517 11.5027 3.3295 3.3295 2.3405 2.3405 1.5966 1.5966 1.1321 1.1321
1.2150 1.2150 1.2059 0.7843 0.7843 0.7658 0.7366 0.7366 0.6411 0.6411
0.5442 0.5442 0.5803 0.5416 0.1232 0.3921 0.2710 0.2710 0.3636 0.3271
0.3166 0.3038 0.2786 0.1978 0.2065 0.2567 0.2486 0.2399 0.2399 0.2417
0.1711 0.1685 0.1671 0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.95131834
Ewald energy TEWEN = 355447.45779996
-Hartree energ DENC = -405303.25623777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.19188054
PAW double counting = 61683.30012440 -60062.01697426
entropy T*S EENTRO = -0.00049521
eigenvalues EBANDS = -2595.20537592
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.62732661 eV
energy without entropy = -416.62683139 energy(sigma->0) = -416.62716153
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8453
total energy-change (2. order) :-0.2344894E-02 (-0.5492948E-05)
number of electron 674.0000011 magnetization -0.0268228
augmentation part 200.2143502 magnetization -0.0035854
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.062186 electrons x Angstroem
Tr[quadrupol] -14312.840054
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000113 eV
added-field ion interaction 1.993640 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43774E-02 rms(broyden)= 0.43772E-02
rms(prec ) = 0.51960E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5606
23.8939 11.6387 2.7599 2.7599 1.9439 1.9439 1.6071 1.6071 1.0279 1.0279
0.9653 0.9653 0.8729 0.7191 0.7191 0.6251 0.6251 0.5757 0.5302 0.5302
0.3837 0.3837 0.3578 0.1581 0.1721 0.1672 0.1685 0.1686 0.1974 0.2066
0.3247 0.3119 0.3053 0.2839 0.2766 0.2525 0.2465 0.2382 0.2409 0.2426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.64586439
Ewald energy TEWEN = 355447.45779996
-Hartree energ DENC = -405303.82695696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.19155846
PAW double counting = 61683.52147463 -60062.23784072
entropy T*S EENTRO = -0.00048622
eigenvalues EBANDS = -2594.33171836
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.62967150 eV
energy without entropy = -416.62918528 energy(sigma->0) = -416.62950943
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7595
total energy-change (2. order) :-0.4397461E-03 (-0.2832266E-05)
number of electron 674.0000011 magnetization -0.0284543
augmentation part 200.2136708 magnetization -0.0158787
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.061280 electrons x Angstroem
Tr[quadrupol] -14312.853733
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000110 eV
added-field ion interaction 1.964597 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27164E-02 rms(broyden)= 0.27160E-02
rms(prec ) = 0.28635E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5503
23.9010 11.7802 2.8182 2.8182 1.9419 1.9419 1.6939 1.6939 1.0385 1.0385
1.1259 0.9642 0.9642 0.6616 0.6616 0.7388 0.6204 0.6204 0.5726 0.5726
0.1310 0.4014 0.3710 0.3710 0.3435 0.3146 0.3146 0.1712 0.1671 0.1674
0.1685 0.1976 0.2864 0.2864 0.2065 0.2760 0.2497 0.2497 0.2389 0.2409
0.2409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.61682472
Ewald energy TEWEN = 355447.45779996
-Hartree energ DENC = -405304.42705573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.19628098
PAW double counting = 61683.11237254 -60061.81777473
entropy T*S EENTRO = -0.00046813
eigenvalues EBANDS = -2593.71872417
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.63011125 eV
energy without entropy = -416.62964311 energy(sigma->0) = -416.62995520
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7161
total energy-change (2. order) :-0.8886377E-03 (-0.1710148E-05)
number of electron 674.0000011 magnetization -0.0268633
augmentation part 200.2140123 magnetization -0.0152672
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.058757 electrons x Angstroem
Tr[quadrupol] -14312.855876
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000101 eV
added-field ion interaction 1.708384 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20214E-02 rms(broyden)= 0.20212E-02
rms(prec ) = 0.21133E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5454
23.9003 11.8511 2.9091 2.9091 1.9448 1.9448 1.8198 1.8198 1.0579 1.0579
1.2966 0.9662 0.9662 0.7088 0.7088 0.6806 0.6806 0.6036 0.6036 0.5521
0.5521 0.1384 0.3933 0.3702 0.3702 0.3338 0.1713 0.1672 0.1675 0.1685
0.1974 0.2067 0.3150 0.3117 0.2830 0.2830 0.2757 0.2486 0.2486 0.2410
0.2410 0.2394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.36062069
Ewald energy TEWEN = 355447.45779996
-Hartree energ DENC = -405304.91658208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.19715177
PAW double counting = 61683.50806298 -60062.21572400
entropy T*S EENTRO = -0.00045450
eigenvalues EBANDS = -2592.97250802
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.63099988 eV
energy without entropy = -416.63054538 energy(sigma->0) = -416.63084838
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6645
total energy-change (2. order) :-0.4283241E-03 (-0.7628721E-06)
number of electron 674.0000011 magnetization -0.0117937
augmentation part 200.2142022 magnetization -0.0013643
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.056978 electrons x Angstroem
Tr[quadrupol] -14312.847099
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000095 eV
added-field ion interaction 1.316667 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17314E-02 rms(broyden)= 0.17312E-02
rms(prec ) = 0.18063E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5439
23.8950 11.9363 3.4342 2.6983 2.0534 2.0534 1.9241 1.9241 1.3241 1.0584
1.0584 0.9676 0.9676 0.8207 0.8207 0.6854 0.6854 0.6078 0.6078 0.5562
0.5562 0.1412 0.4065 0.3802 0.3802 0.3584 0.1713 0.1672 0.1675 0.1685
0.1974 0.2067 0.3297 0.3118 0.3118 0.2804 0.2804 0.2753 0.2485 0.2485
0.2411 0.2411 0.2393
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.96890936
Ewald energy TEWEN = 355447.45779996
-Hartree energ DENC = -405305.31562843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.19811048
PAW double counting = 61683.76827500 -60062.47838420
entropy T*S EENTRO = -0.00045054
eigenvalues EBANDS = -2592.18069316
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.63142821 eV
energy without entropy = -416.63097767 energy(sigma->0) = -416.63127803
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6824
total energy-change (2. order) :-0.3301183E-03 (-0.8335539E-06)
number of electron 674.0000011 magnetization -0.0028191
augmentation part 200.2139857 magnetization 0.0031861
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.054080 electrons x Angstroem
Tr[quadrupol] -14312.964466
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000086 eV
added-field ion interaction 3.347293 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13810E-02 rms(broyden)= 0.13806E-02
rms(prec ) = 0.17885E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5349
23.9008 11.9917 3.7298 2.6163 2.1079 2.1079 1.9246 1.9246 1.0669 1.0669
1.1825 1.1825 0.9670 0.9670 0.8199 0.6445 0.6445 0.6389 0.6389 0.5773
0.5687 0.5687 0.4080 0.1394 0.3627 0.3627 0.3413 0.1713 0.1671 0.1675
0.1685 0.1973 0.2068 0.3150 0.3150 0.2993 0.2993 0.2821 0.2738 0.2485
0.2485 0.2413 0.2413 0.2391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.99954528
Ewald energy TEWEN = 355447.45779996
-Hartree energ DENC = -405305.85391906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.20010183
PAW double counting = 61684.04615637 -60062.75753017
entropy T*S EENTRO = -0.00045307
eigenvalues EBANDS = -2593.67409278
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.63175833 eV
energy without entropy = -416.63130525 energy(sigma->0) = -416.63160730
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5523
total energy-change (2. order) :-0.1995075E-03 (-0.3295226E-06)
number of electron 674.0000011 magnetization 0.0037228
augmentation part 200.2137325 magnetization 0.0071079
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.052399 electrons x Angstroem
Tr[quadrupol] -14313.016644
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000080 eV
added-field ion interaction 4.181327 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11968E-02 rms(broyden)= 0.11965E-02
rms(prec ) = 0.16737E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4073
16.7162 12.0060 4.0158 2.3670 2.1241 2.1241 1.4428 1.4428 1.0941 1.0941
0.8019 0.8019 0.7749 0.7749 0.6924 0.6924 0.6212 0.6212 0.5047 0.0742
0.4288 0.4044 0.3692 0.3692 0.3420 0.1712 0.1665 0.1677 0.1684 0.2071
0.3250 0.3172 0.2991 0.2817 0.2743 0.2342 0.2382 0.2425 0.2503 0.2496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.83358411
Ewald energy TEWEN = 355447.45779996
-Hartree energ DENC = -405306.11424289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.20113102
PAW double counting = 61684.04217802 -60062.75341873
entropy T*S EENTRO = -0.00046083
eigenvalues EBANDS = -2594.24916181
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.63195783 eV
energy without entropy = -416.63149700 energy(sigma->0) = -416.63180422
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6151
total energy-change (2. order) :-0.2855333E-03 (-0.3476965E-06)
number of electron 674.0000011 magnetization -0.0001081
augmentation part 200.2136464 magnetization 0.0012013
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.051779 electrons x Angstroem
Tr[quadrupol] -14313.036698
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000078 eV
added-field ion interaction 4.440776 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50460E-03 rms(broyden)= 0.50364E-03
rms(prec ) = 0.56477E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4037
16.7774 12.0212 4.0895 2.4451 2.1105 2.1105 1.5378 1.4365 1.4365 0.8297
0.8297 1.0117 0.7981 0.7981 0.7386 0.7386 0.7142 0.5633 0.5633 0.0588
0.4769 0.4171 0.3851 0.3691 0.3691 0.1712 0.1664 0.1677 0.1684 0.2071
0.3360 0.3262 0.3148 0.2986 0.2343 0.2374 0.2426 0.2496 0.2496 0.2747
0.2794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.09303550
Ewald energy TEWEN = 355447.45779996
-Hartree energ DENC = -405306.35772246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.20209237
PAW double counting = 61683.90724033 -60062.61739655
entropy T*S EENTRO = -0.00045402
eigenvalues EBANDS = -2594.26747181
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.63224337 eV
energy without entropy = -416.63178935 energy(sigma->0) = -416.63209203
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4829
total energy-change (2. order) :-0.4600841E-03 (-0.1620292E-06)
number of electron 674.0000011 magnetization -0.0036183
augmentation part 200.2136303 magnetization -0.0017943
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.052050 electrons x Angstroem
Tr[quadrupol] -14313.028396
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000079 eV
added-field ion interaction 4.308733 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12790E-02 rms(broyden)= 0.12786E-02
rms(prec ) = 0.18332E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3938
16.6857 12.0110 4.1165 2.6676 2.1116 2.1116 1.8164 1.4371 1.4371 0.7893
0.7893 0.9050 0.9050 0.7841 0.7841 0.7632 0.7632 0.0555 0.5739 0.5739
0.5211 0.5211 0.4011 0.3700 0.3700 0.3640 0.1712 0.1664 0.1677 0.1685
0.2071 0.3259 0.3259 0.3138 0.2989 0.2743 0.2795 0.2359 0.2359 0.2428
0.2499 0.2493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.96099126
Ewald energy TEWEN = 355447.45779996
-Hartree energ DENC = -405306.44426115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.20169989
PAW double counting = 61683.77270919 -60062.48341924
entropy T*S EENTRO = -0.00045146
eigenvalues EBANDS = -2594.04840521
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.63270345 eV
energy without entropy = -416.63225199 energy(sigma->0) = -416.63255296
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3513
total energy-change (2. order) :-0.2627977E-03 (-0.6074358E-07)
number of electron 674.0000011 magnetization -0.0044350
augmentation part 200.2136292 magnetization -0.0020269
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.052067 electrons x Angstroem
Tr[quadrupol] -14313.017628
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000079 eV
added-field ion interaction 4.154817 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92846E-03 rms(broyden)= 0.92799E-03
rms(prec ) = 0.12897E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3961
16.7013 12.0008 4.4008 2.9659 2.1205 2.1205 2.0084 1.4358 1.4358 0.8191
0.8191 0.9591 0.9591 0.8228 0.8228 0.7077 0.7077 0.6621 0.0580 0.5860
0.5763 0.4788 0.4788 0.3921 0.3703 0.3703 0.1712 0.1664 0.1678 0.1684
0.2071 0.3464 0.3235 0.3235 0.3125 0.2987 0.2360 0.2360 0.2428 0.2499
0.2493 0.2744 0.2793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.80707519
Ewald energy TEWEN = 355447.45779996
-Hartree energ DENC = -405306.46664781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.20134571
PAW double counting = 61683.73081785 -60062.44182620
entropy T*S EENTRO = -0.00045432
eigenvalues EBANDS = -2593.87170994
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.63296625 eV
energy without entropy = -416.63251193 energy(sigma->0) = -416.63281481
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3614
total energy-change (2. order) :-0.2269050E-03 (-0.6935143E-07)
number of electron 674.0000011 magnetization -0.0026126
augmentation part 200.2136267 magnetization -0.0003605
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.051956 electrons x Angstroem
Tr[quadrupol] -14313.007155
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000079 eV
added-field ion interaction 3.990899 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55210E-03 rms(broyden)= 0.55131E-03
rms(prec ) = 0.67972E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4088
16.7182 12.0089 5.2220 3.2658 2.2463 2.0704 2.0704 1.4303 1.4303 0.9978
0.9978 0.7954 0.7954 0.8795 0.8795 0.6717 0.6717 0.6893 0.6893 0.0573
0.5982 0.5517 0.5517 0.3994 0.3729 0.3729 0.3633 0.1712 0.1664 0.1677
0.1684 0.2071 0.3324 0.3269 0.3160 0.2990 0.2804 0.2743 0.2679 0.2354
0.2366 0.2428 0.2494 0.2494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.64315757
Ewald energy TEWEN = 355447.45779996
-Hartree energ DENC = -405306.51537806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.20121479
PAW double counting = 61683.71227781 -60062.42340013
entropy T*S EENTRO = -0.00045395
eigenvalues EBANDS = -2593.65904445
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.63319315 eV
energy without entropy = -416.63273920 energy(sigma->0) = -416.63304184
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3934
total energy-change (2. order) :-0.2370274E-03 (-0.8947806E-07)
number of electron 674.0000011 magnetization -0.0003557
augmentation part 200.2136141 magnetization 0.0010686
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.051934 electrons x Angstroem
Tr[quadrupol] -14312.988838
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000079 eV
added-field ion interaction 3.679344 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33339E-03 rms(broyden)= 0.33210E-03
rms(prec ) = 0.37828E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2139
11.8361 7.3982 4.4810 2.9046 2.2209 2.2209 1.5120 1.1610 1.1610 1.1098
1.1098 0.8870 0.8870 0.6694 0.6694 0.7067 0.7067 0.6402 0.0325 0.5248
0.4450 0.4450 0.4078 0.3837 0.1714 0.1663 0.1674 0.1685 0.3358 0.3432
0.3147 0.3057 0.2900 0.2351 0.2409 0.2378 0.2489 0.2582 0.2757 0.2744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.33160277
Ewald energy TEWEN = 355447.45779996
-Hartree energ DENC = -405306.58294000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.20121003
PAW double counting = 61683.70610450 -60062.41724762
entropy T*S EENTRO = -0.00045496
eigenvalues EBANDS = -2593.28013817
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.63343018 eV
energy without entropy = -416.63297522 energy(sigma->0) = -416.63327853
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3253
total energy-change (2. order) :-0.1538621E-03 (-0.4463081E-07)
number of electron 674.0000011 magnetization -0.0018684
augmentation part 200.2136011 magnetization -0.0011779
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.052032 electrons x Angstroem
Tr[quadrupol] -14312.970037
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000079 eV
added-field ion interaction 3.375771 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19684E-03 rms(broyden)= 0.19466E-03
rms(prec ) = 0.20885E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2419
11.8410 7.9268 5.4854 2.9775 2.2435 2.2435 1.1954 1.1954 1.5111 1.2234
1.0676 0.9122 0.9122 0.6853 0.6853 0.7640 0.6409 0.6409 0.0284 0.5778
0.5329 0.4427 0.4056 0.4056 0.1713 0.1663 0.1674 0.1685 0.3575 0.3433
0.3260 0.3153 0.3040 0.2867 0.2738 0.2721 0.2600 0.2488 0.2348 0.2378
0.2408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.02802903
Ewald energy TEWEN = 355447.45779996
-Hartree energ DENC = -405306.59709665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.20118241
PAW double counting = 61683.70141203 -60062.41223983
entropy T*S EENTRO = -0.00045619
eigenvalues EBANDS = -2592.96284812
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.63358404 eV
energy without entropy = -416.63312786 energy(sigma->0) = -416.63343198
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3639
total energy-change (2. order) :-0.1293244E-03 (-0.7555748E-07)
number of electron 674.0000011 magnetization -0.0016771
augmentation part 200.2136178 magnetization -0.0008220
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.052079 electrons x Angstroem
Tr[quadrupol] -14312.960725
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000079 eV
added-field ion interaction 3.223460 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24080E-03 rms(broyden)= 0.23902E-03
rms(prec ) = 0.28586E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2470
11.8566 7.8359 6.1472 3.2088 2.2713 2.2713 1.5006 1.1900 1.1900 1.1893
1.1893 0.9464 0.9464 0.6837 0.6837 0.7325 0.7088 0.7088 0.0301 0.6008
0.5311 0.4427 0.4149 0.4149 0.3711 0.1659 0.1714 0.1675 0.1685 0.3563
0.2152 0.3284 0.3184 0.3184 0.3001 0.2821 0.2743 0.2634 0.2377 0.2408
0.2493 0.2493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.87571877
Ewald energy TEWEN = 355447.45779996
-Hartree energ DENC = -405306.62311758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.20108394
PAW double counting = 61683.69109995 -60062.40213568
entropy T*S EENTRO = -0.00045348
eigenvalues EBANDS = -2592.78434257
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.63371337 eV
energy without entropy = -416.63325989 energy(sigma->0) = -416.63356221
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3320
total energy-change (2. order) :-0.8782303E-04 (-0.5116566E-07)
number of electron 674.0000011 magnetization -0.0018778
augmentation part 200.2136267 magnetization -0.0011589
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.053030 electrons x Angstroem
Tr[quadrupol] -14312.854843
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000082 eV
added-field ion interaction 1.225439 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73777E-03 rms(broyden)= 0.73717E-03
rms(prec ) = 0.10655E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2571
11.8977 8.0402 6.2774 3.2999 2.2849 2.2849 1.5715 1.5715 1.1930 1.1930
1.3140 0.9121 0.9121 0.8447 0.8447 0.7038 0.7038 0.0101 0.6704 0.5975
0.5975 0.4475 0.4475 0.4237 0.3858 0.1654 0.1711 0.1673 0.1686 0.2042
0.3623 0.3461 0.3276 0.3185 0.3070 0.2997 0.2742 0.2809 0.2600 0.2380
0.2399 0.2484 0.2482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.87769469
Ewald energy TEWEN = 355447.45779996
-Hartree energ DENC = -405306.61421744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.20099475
PAW double counting = 61683.70390676 -60062.41486288
entropy T*S EENTRO = -0.00045348
eigenvalues EBANDS = -2590.79529688
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.63380119 eV
energy without entropy = -416.63334772 energy(sigma->0) = -416.63365003
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3191
total energy-change (2. order) :-0.4436764E-04 (-0.4470559E-07)
number of electron 674.0000011 magnetization -0.0017175
augmentation part 200.2136088 magnetization -0.0010105
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.052974 electrons x Angstroem
Tr[quadrupol] -14312.805763
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000082 eV
added-field ion interaction 0.275804 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18836E-03 rms(broyden)= 0.18603E-03
rms(prec ) = 0.23980E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2788
11.9394 8.1453 6.9204 3.4066 2.2856 2.2651 2.2651 1.5549 1.2333 1.2333
1.2675 0.8741 0.8741 0.9077 0.9077 0.7008 0.7008 0.7142 0.0128 0.6249
0.6249 0.5151 0.4511 0.4409 0.3972 0.3853 0.1655 0.1711 0.1673 0.1686
0.2040 0.3644 0.3459 0.3274 0.3181 0.3016 0.2955 0.2387 0.2387 0.2597
0.2484 0.2484 0.2744 0.2809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.92806005
Ewald energy TEWEN = 355447.45779996
-Hartree energ DENC = -405306.60555595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.20092123
PAW double counting = 61683.72470537 -60062.43562367
entropy T*S EENTRO = -0.00045481
eigenvalues EBANDS = -2589.85433103
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.63384556 eV
energy without entropy = -416.63339074 energy(sigma->0) = -416.63369395
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3572
total energy-change (2. order) :-0.3941573E-04 (-0.6414580E-07)
number of electron 674.0000011 magnetization -0.0003678
augmentation part 200.2135892 magnetization 0.0002027
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 0.052580 electrons x Angstroem
Tr[quadrupol] -14312.797284
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000081 eV
added-field ion interaction 0.116874 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41513E-03 rms(broyden)= 0.41406E-03
rms(prec ) = 0.61378E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1710
11.6520 6.3506 3.2374 2.4796 2.2174 2.2174 1.4777 1.4777 1.4952 1.2400
1.1204 1.1204 0.8890 0.8890 0.7950 0.0186 0.6398 0.6046 0.6046 0.5295
0.4744 0.4744 0.4170 0.3865 0.1674 0.1674 0.1683 0.1921 0.2008 0.3591
0.3294 0.3186 0.2331 0.3064 0.2446 0.2493 0.2560 0.2756 0.2814 0.2814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.76913069
Ewald energy TEWEN = 355447.45779996
-Hartree energ DENC = -405306.60775208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.20089906
PAW double counting = 61683.73249678 -60062.44333956
entropy T*S EENTRO = -0.00045775
eigenvalues EBANDS = -2589.69329539
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.63388497 eV
energy without entropy = -416.63342722 energy(sigma->0) = -416.63373239
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2505
total energy-change (2. order) :-0.1080565E-04 (-0.1214455E-07)
number of electron 674.0000011 magnetization -0.0005969
augmentation part 200.2135685 magnetization -0.0004123
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 0.052474 electrons x Angstroem
Tr[quadrupol] -14312.797568
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000081 eV
added-field ion interaction 0.116637 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31333E-03 rms(broyden)= 0.31197E-03
rms(prec ) = 0.46984E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1742
11.7412 6.5217 3.2367 2.5108 2.2365 2.2365 1.4334 1.4334 1.5094 1.4034
1.4034 1.0745 0.9769 0.8823 0.7889 0.0188 0.6968 0.6602 0.5937 0.5490
0.4689 0.4689 0.4976 0.4155 0.3867 0.3569 0.1839 0.1673 0.1673 0.1683
0.1999 0.3300 0.3163 0.3101 0.2315 0.2802 0.2758 0.2655 0.2430 0.2528
0.2479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.76889398
Ewald energy TEWEN = 355447.45779996
-Hartree energ DENC = -405306.62625611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.20099729
PAW double counting = 61683.73851339 -60062.44931873
entropy T*S EENTRO = -0.00045728
eigenvalues EBANDS = -2589.67470160
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.63389578 eV
energy without entropy = -416.63343850 energy(sigma->0) = -416.63374335
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2440
total energy-change (2. order) :-0.7005052E-05 (-0.1070779E-07)
number of electron 674.0000011 magnetization -0.0005969
augmentation part 200.2135685 magnetization -0.0004123
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 0.052466 electrons x Angstroem
Tr[quadrupol] -14312.797439
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000081 eV
added-field ion interaction 0.116619 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.76887649
Ewald energy TEWEN = 355447.45779996
-Hartree energ DENC = -405306.62378227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.20098458
PAW double counting = 61683.73385202 -60062.44465093
entropy T*S EENTRO = -0.00045653
eigenvalues EBANDS = -2589.67715942
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.63390278 eV
energy without entropy = -416.63344625 energy(sigma->0) = -416.63375061
--------------------------------------------------------------------------------------------------------
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 -73.9483 2 -73.9412 3 -73.9449 4 -73.9437 5 -73.9385
6 -73.9300 7 -73.9362 8 -73.9389 9 -73.9452 10 -73.9405
11 -73.9484 12 -73.9334 13 -73.9449 14 -73.9472 15 -73.9462
16 -73.9423 17 -74.4720 18 -74.4706 19 -74.4613 20 -74.4560
21 -74.4655 22 -74.4601 23 -74.4509 24 -74.4692 25 -74.4531
26 -74.4585 27 -74.4593 28 -74.4595 29 -74.4720 30 -74.4716
31 -74.4650 32 -74.4584 33 -74.4583 34 -74.4410 35 -74.4772
36 -74.4674 37 -74.4600 38 -74.4591 39 -74.4643 40 -74.4681
41 -74.4427 42 -74.4409 43 -74.4399 44 -74.4465 45 -74.4384
46 -74.4587 47 -74.5071 48 -74.4508 49 -73.9068 50 -73.9490
51 -73.9367 52 -73.9493 53 -74.0882 54 -73.9246 55 -73.9354
56 -73.9565 57 -73.9565 58 -73.9386 59 -73.9497 60 -73.9319
61 -73.9553 62 -73.9328 63 -73.9297 64 -73.9599 65 -39.5029
66 -40.0038 67 -40.1294 68 -40.5133 69 -76.4629 70 -76.8818
71 -76.3888 72 -76.2682 73 -94.8972
E-fermi : -0.2873 XC(G=0): -5.1182 alpha+bet : -5.3836
Fermi energy: -0.2872815837
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.3223 1.00000
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band No. band energies occupation
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Fermi energy: -0.2872815837
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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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) -37.79752
E6 (eV) : -19.9897
E8 (eV) : -17.8079
% E8 : 47.11
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65234 1353.65234 1353.65234
Ewald 390987.31501390419.49930************ -285.21932 -247.84771 26.62478
Hartree401192.31648400767.56025************ -207.04107 -185.94613 42.63521
E(xc) -2991.52972 -2991.87776 -3009.81558 -0.29269 -0.29464 -0.08762
Local ************************810458.44581 480.08411 433.28281 -70.64802
n-local 307.92870 301.62205 244.47055 0.00973 1.79510 1.75559
augment 3336.85565 3338.84649 3448.55308 0.73737 -1.02888 -0.57284
Kinetic 9869.85106 9875.47921 10143.53177 12.40476 1.02159 1.86093
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.77213 -39.70132 -26.84512 0.02510 0.01888 -0.01423
-------------------------------------------------------------------------------------
Total -64.69559 -64.33844 -0.80901 0.70799 1.00102 1.55379
in kB -33.51601 -33.33098 -0.41911 0.36678 0.51859 0.80495
external pressure = -22.42 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
11.086898730 0.000000000 0.000000000 0.090196549 -0.052074996 0.000000000
5.543448940 9.601536190 0.000000000 0.000000000 0.104150001 0.000000000
0.000000000 0.000000000 29.052412550 0.000000000 0.000000000 0.034420549
length of vectors
11.086898730 11.086898726 29.052412550 0.104150001 0.104150001 0.034420549
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.120E+02 0.174E+02 -.263E+04 -.120E+02 -.175E+02 0.263E+04 0.929E-02 0.694E-01 0.102E+01 -.363E-03 -.460E-03 -.354E-02
-.542E+01 0.145E+02 -.261E+04 0.529E+01 -.145E+02 0.261E+04 0.104E+00 0.102E-01 0.105E+01 -.670E-03 -.866E-04 -.347E-02
-.305E+02 0.215E+02 -.261E+04 0.305E+02 -.215E+02 0.261E+04 -.575E-02 -.904E-03 0.100E+01 -.820E-04 0.114E-03 -.362E-02
-.844E+02 0.263E+02 -.252E+04 0.843E+02 -.264E+02 0.252E+04 0.102E+00 0.109E+00 0.512E+00 0.141E-03 0.143E-03 -.352E-02
-.173E+02 -.323E+02 -.262E+04 0.172E+02 0.322E+02 0.262E+04 0.158E-01 0.604E-01 0.104E+01 -.213E-03 -.430E-03 -.378E-02
-.460E+02 -.859E+02 -.248E+04 0.463E+02 0.856E+02 0.248E+04 -.282E+00 0.294E+00 0.706E-01 0.535E-03 0.152E-03 -.375E-02
-.479E+01 -.606E+02 -.260E+04 0.496E+01 0.607E+02 0.260E+04 -.164E+00 -.174E+00 0.104E+01 0.315E-03 0.125E-03 -.377E-02
-.438E+02 -.315E+02 -.260E+04 0.438E+02 0.315E+02 0.260E+04 0.154E-02 0.131E-02 0.103E+01 -.462E-03 -.114E-04 -.363E-02
-.268E+01 0.334E+02 -.225E+03 0.205E+01 -.341E+02 0.220E+03 0.132E+01 0.320E+00 0.631E+01 0.925E-05 0.247E-04 0.356E-03
-.229E+02 -.102E+02 -.230E+03 0.238E+02 0.908E+01 0.222E+03 -.858E+00 0.405E+00 0.697E+01 0.363E-04 -.157E-04 0.336E-03
-.257E+02 0.431E+02 -.314E+03 0.325E+02 -.486E+02 0.318E+03 -.614E+01 0.479E+01 -.340E+01 0.110E-03 -.612E-04 0.420E-03
0.649E+01 -.933E+02 -.338E+03 -.539E+01 0.101E+03 0.341E+03 -.138E+01 -.756E+01 -.308E+01 0.450E-04 0.601E-04 0.399E-03
-.123E+03 -.238E+03 -.170E+04 0.128E+03 0.270E+03 0.171E+04 -.563E+01 -.302E+02 -.886E+01 0.147E-03 -.113E-03 0.208E-02
0.179E+03 -.196E+02 -.183E+04 -.215E+03 0.393E+01 0.181E+04 0.354E+02 0.168E+02 0.206E+02 0.100E-03 -.187E-03 0.248E-02
-.196E+03 0.219E+03 -.171E+04 0.222E+03 -.236E+03 0.174E+04 -.281E+02 0.170E+02 -.243E+02 -.393E-04 0.127E-03 0.194E-02
0.271E+03 0.625E+02 -.172E+04 -.321E+03 -.641E+02 0.172E+04 0.487E+02 0.136E+00 -.379E+01 0.256E-03 -.109E-03 0.217E-02
-.119E+03 0.135E+02 -.182E+04 0.121E+03 -.831E+01 0.184E+04 0.195E+01 -.435E+01 -.194E+02 0.821E-04 -.536E-04 0.199E-02
-----------------------------------------------------------------------------------------------
-.450E+02 0.260E+01 0.290E+02 0.227E-12 0.355E-13 -.523E-11 0.450E+02 -.260E+01 -.285E+02 0.739E-03 -.353E-03 -.486E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.98960 6.35919 0.04175 -0.004463 0.003857 -0.034557
9.60425 8.75985 0.04040 0.006442 0.006133 -0.047651
8.21899 6.35900 0.04390 0.004564 0.006064 -0.022775
6.83284 8.76015 0.04326 -0.004006 0.001202 -0.017275
12.37534 3.95805 0.04288 0.000493 0.003676 -0.025836
10.99002 1.55845 0.04138 0.007660 -0.001209 -0.024437
9.60495 3.95853 0.04147 -0.000696 0.008851 -0.029939
2.67392 1.55831 0.03998 0.000881 0.009315 -0.050421
15.14767 8.76002 0.04468 0.005931 0.002782 -0.006482
13.76111 6.35929 0.04304 -0.004220 0.005789 -0.035010
12.37512 8.75955 0.04306 -0.004871 0.008118 -0.033914
5.44659 6.35888 0.04249 0.006265 0.001239 -0.026541
8.21875 1.55805 0.04162 -0.003410 0.004005 -0.031028
6.83297 3.95837 0.04460 0.003539 0.006508 -0.010352
5.44663 1.55803 0.04349 -0.000739 0.000628 -0.029033
4.06041 3.95813 0.04333 0.003205 0.000449 -0.025988
12.37563 7.15784 2.33319 -0.003744 -0.005799 -0.030236
10.98998 4.75752 2.33359 -0.009977 -0.009515 -0.016914
9.60345 7.15999 2.33430 -0.006405 -0.006670 -0.023200
13.76464 4.75817 2.33467 -0.015256 -0.010757 -0.055820
10.98906 9.55821 2.33431 0.003287 -0.002395 -0.019852
4.06152 2.35843 2.33477 -0.002152 -0.012215 -0.039900
8.21934 9.55913 2.33023 -0.001579 0.000534 -0.043271
12.37887 2.35792 2.33491 -0.002345 -0.011474 -0.020293
8.21499 4.75994 2.33712 0.004074 -0.004011 -0.011202
6.82973 7.15572 2.33769 0.001889 -0.000871 -0.006409
5.44511 4.75874 2.34012 0.009994 -0.012474 -0.042908
15.14926 7.15387 2.33758 0.008250 0.006308 -0.015825
9.60431 2.35742 2.33269 0.008909 -0.007619 -0.029307
13.76118 9.55739 2.33416 0.002269 -0.000192 -0.015922
6.82911 2.35864 2.33588 0.008079 -0.004138 -0.015997
16.53382 9.55257 2.33865 0.001164 -0.034714 0.022894
5.44877 3.15369 4.59422 0.027538 -0.023020 0.002352
4.05923 5.54991 4.58688 -0.018501 -0.000963 -0.013717
2.67602 3.15236 4.58714 -0.056028 -0.031208 -0.018318
12.37273 5.54839 4.58049 -0.024328 -0.007736 0.024496
6.83575 0.75387 4.58441 0.001773 0.003402 0.062190
10.98825 7.95032 4.58391 0.000475 -0.004311 0.046560
4.05916 0.75028 4.58215 0.003542 0.000289 0.044131
13.76073 7.95463 4.58201 0.001851 0.019198 0.047496
9.60266 5.54591 4.58736 -0.019310 0.005849 0.086038
8.22127 3.15215 4.58524 0.027451 -0.005475 0.091017
6.83001 5.55287 4.59730 0.026847 -0.012637 0.045600
10.98675 3.15098 4.58767 -0.012794 0.001449 0.072468
8.21735 7.95366 4.58270 0.008916 -0.016275 0.066972
1.28509 0.75194 4.58066 -0.004249 -0.013378 0.055270
5.44714 7.93988 4.60477 0.001356 -0.035646 0.132714
9.60356 0.75403 4.58370 0.006714 -0.019282 0.068911
6.85001 3.92627 6.89222 -0.030401 -0.037969 -0.092947
5.44580 1.53307 6.87929 0.021120 0.021526 0.037913
4.04285 3.91844 6.86638 -0.051503 -0.088445 -0.223574
8.21782 1.54311 6.90121 -0.003214 -0.012116 -0.036968
5.43762 6.33967 6.89741 0.042440 -0.076135 -0.172983
15.13840 8.75599 6.88018 -0.004760 -0.010523 0.058577
13.73583 6.35205 6.86102 -0.015658 -0.002282 -0.069758
12.37014 8.74636 6.88146 -0.001369 0.027946 0.009914
2.67028 1.53574 6.87978 -0.009287 -0.012960 0.021780
12.36583 3.94093 6.88142 -0.028260 0.000820 0.029782
10.98872 1.54239 6.88347 -0.028961 0.011686 0.014079
9.60180 3.93688 6.91746 0.034722 0.011395 -0.070494
9.60274 8.74053 6.88229 -0.011351 -0.009236 0.000044
8.23085 6.34346 6.89531 -0.038342 0.018956 -0.143465
6.83898 8.75102 6.88157 0.002863 -0.021234 0.033432
10.98633 6.34239 6.88421 -0.029611 -0.019743 0.006151
8.51628 3.29120 9.46108 0.689269 -0.361495 1.376949
8.15064 5.45167 8.92994 0.036886 -0.720126 -0.457600
5.55079 4.87876 9.45599 0.625229 -0.762944 0.674965
5.01579 6.29045 9.43951 -0.274267 0.191359 0.270963
8.04117 5.55336 9.91338 -0.070956 1.543243 1.209092
4.83659 5.40499 9.07015 -0.637410 1.191354 -0.500972
8.75035 3.31899 10.47205 -2.169038 -0.051800 -1.395680
6.22405 4.46018 11.02108 -1.127892 -1.495029 -0.287128
7.66571 4.51217 11.08406 3.085468 0.852087 -0.290855
-----------------------------------------------------------------------------------
total drift: -0.000192 0.000274 -0.004501
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.4314266545 eV
energy without entropy= -454.4309701223 energy(sigma->0) = -454.43127448
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.792
2 0.375 0.214 7.202 7.792
3 0.375 0.214 7.202 7.792
4 0.375 0.214 7.202 7.792
5 0.375 0.214 7.203 7.793
6 0.376 0.214 7.204 7.793
7 0.375 0.214 7.203 7.793
8 0.375 0.214 7.203 7.792
9 0.375 0.214 7.202 7.792
10 0.375 0.214 7.203 7.792
11 0.376 0.215 7.202 7.792
12 0.376 0.214 7.203 7.792
13 0.375 0.214 7.203 7.792
14 0.375 0.214 7.202 7.792
15 0.375 0.215 7.202 7.792
16 0.375 0.214 7.202 7.792
17 0.366 0.275 7.197 7.838
18 0.366 0.274 7.197 7.837
19 0.366 0.274 7.198 7.838
20 0.366 0.275 7.199 7.840
21 0.366 0.275 7.198 7.838
22 0.366 0.274 7.198 7.838
23 0.366 0.274 7.199 7.839
24 0.366 0.274 7.196 7.836
25 0.366 0.274 7.199 7.838
26 0.366 0.274 7.198 7.838
27 0.366 0.275 7.198 7.839
28 0.366 0.274 7.198 7.838
29 0.366 0.274 7.196 7.836
30 0.366 0.275 7.197 7.837
31 0.366 0.274 7.197 7.837
32 0.366 0.274 7.198 7.837
33 0.366 0.274 7.198 7.838
34 0.366 0.274 7.201 7.842
35 0.366 0.275 7.196 7.837
36 0.366 0.275 7.198 7.839
37 0.366 0.273 7.198 7.837
38 0.366 0.273 7.198 7.837
39 0.366 0.273 7.198 7.837
40 0.366 0.274 7.197 7.838
41 0.365 0.272 7.199 7.836
42 0.365 0.272 7.199 7.837
43 0.365 0.273 7.199 7.837
44 0.366 0.273 7.199 7.838
45 0.365 0.272 7.202 7.839
46 0.366 0.274 7.198 7.837
47 0.366 0.276 7.189 7.831
48 0.366 0.273 7.199 7.838
49 0.375 0.215 7.219 7.810
50 0.376 0.215 7.203 7.794
51 0.367 0.210 7.220 7.796
52 0.376 0.216 7.201 7.794
53 0.357 0.223 7.199 7.779
54 0.375 0.214 7.207 7.795
55 0.375 0.213 7.212 7.800
56 0.376 0.216 7.201 7.793
57 0.376 0.216 7.202 7.793
58 0.375 0.214 7.204 7.793
59 0.376 0.215 7.201 7.792
60 0.376 0.216 7.206 7.798
61 0.376 0.215 7.201 7.793
62 0.380 0.220 7.216 7.817
63 0.374 0.214 7.205 7.793
64 0.376 0.216 7.201 7.793
65 1.099 0.555 0.300 1.954
66 1.129 0.680 0.337 2.146
67 1.180 0.724 0.375 2.280
68 1.173 0.634 0.356 2.163
69 0.148 0.644 0.000 0.791
70 0.148 0.640 0.000 0.788
71 0.153 0.621 0.000 0.774
72 0.153 0.630 0.000 0.784
73 0.524 0.666 0.102 1.292
--------------------------------------------------
tot 29.40 21.44 462.34 513.18
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): 5481.050
User time (sec): 4400.177
System time (sec): 1080.873
Elapsed time (sec): 5483.569
Maximum memory used (kb): 216136.
Average memory used (kb): N/A
Minor page faults: 143454
Major page faults: 0
Voluntary context switches: 3077