./iterations/neb0_image04_iter11_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 2024.09.17 22:15:17
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 0.002- 3 2.77 10 2.77 11 2.77 7 2.77 2 2.77 5 2.77 17 2.79 19 2.79
18 2.79
2 0.410 0.912 0.002- 11 2.77 4 2.77 15 2.77 8 2.77 1 2.77 3 2.77 23 2.79 21 2.79
19 2.79
3 0.410 0.662 0.002- 1 2.77 7 2.77 14 2.77 2 2.77 12 2.77 4 2.77 19 2.79 25 2.79
26 2.79
4 0.160 0.912 0.002- 8 2.77 2 2.77 6 2.77 9 2.77 3 2.77 12 2.77 23 2.78 32 2.79
26 2.79
5 0.910 0.412 0.002- 7 2.77 6 2.77 8 2.77 16 2.77 1 2.77 10 2.77 18 2.79 24 2.79
20 2.79
6 0.910 0.162 0.002- 5 2.77 7 2.77 13 2.77 8 2.77 9 2.77 4 2.77 29 2.79 24 2.79
32 2.79
7 0.660 0.412 0.002- 5 2.77 6 2.77 1 2.77 3 2.77 13 2.77 14 2.77 18 2.79 29 2.79
25 2.79
8 0.160 0.162 0.002- 4 2.77 6 2.77 2 2.77 5 2.77 16 2.77 15 2.77 23 2.79 24 2.79
22 2.79
9 0.910 0.912 0.002- 13 2.77 6 2.77 11 2.77 4 2.77 12 2.77 10 2.77 30 2.79 32 2.79
28 2.79
10 0.910 0.662 0.002- 1 2.77 11 2.77 5 2.77 12 2.77 16 2.77 9 2.77 17 2.79 20 2.79
28 2.79
11 0.660 0.912 0.002- 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 0.002- 14 2.77 16 2.77 3 2.77 10 2.77 9 2.77 4 2.77 26 2.79 28 2.79
27 2.79
13 0.660 0.162 0.002- 9 2.77 6 2.77 14 2.77 7 2.77 11 2.77 15 2.77 29 2.79 30 2.79
31 2.79
14 0.410 0.412 0.002- 13 2.77 15 2.77 3 2.77 7 2.77 12 2.77 16 2.77 31 2.79 25 2.79
27 2.79
15 0.410 0.162 0.002- 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 2.79
16 0.160 0.412 0.002- 15 2.77 8 2.77 5 2.77 12 2.77 10 2.77 14 2.77 20 2.79 22 2.79
27 2.79
17 0.743 0.745 0.080- 40 2.76 38 2.76 36 2.77 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 0.743 0.495 0.080- 36 2.76 41 2.76 44 2.77 29 2.77 17 2.77 24 2.77 19 2.77 25 2.77
20 2.77 5 2.79 7 2.79 1 2.79
19 0.493 0.746 0.080- 38 2.76 45 2.76 23 2.77 41 2.77 21 2.77 17 2.77 25 2.77 18 2.77
26 2.77 3 2.79 1 2.79 2 2.79
20 0.993 0.495 0.080- 36 2.76 34 2.77 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 2.79 5 2.79
21 0.493 0.995 0.080- 39 2.76 37 2.76 38 2.77 19 2.77 23 2.77 17 2.77 31 2.77 22 2.77
30 2.77 11 2.79 15 2.79 2 2.79
22 0.243 0.245 0.080- 35 2.76 39 2.76 31 2.77 24 2.77 33 2.77 20 2.77 27 2.77 21 2.77
23 2.77 16 2.79 15 2.79 8 2.79
23 0.243 0.995 0.080- 39 2.76 46 2.76 45 2.77 19 2.77 21 2.77 24 2.77 32 2.77 22 2.77
26 2.77 4 2.78 2 2.79 8 2.79
24 0.993 0.245 0.080- 46 2.76 44 2.76 35 2.76 22 2.77 23 2.77 20 2.77 18 2.77 29 2.77
32 2.78 5 2.79 8 2.79 6 2.79
25 0.493 0.496 0.080- 41 2.76 42 2.76 26 2.77 27 2.77 43 2.77 19 2.77 31 2.77 18 2.77
29 2.77 14 2.79 3 2.79 7 2.79
26 0.243 0.745 0.080- 45 2.76 47 2.77 25 2.77 28 2.77 27 2.77 32 2.77 19 2.77 23 2.77
43 2.77 12 2.79 3 2.79 4 2.79
27 0.243 0.495 0.080- 34 2.76 28 2.77 43 2.77 20 2.77 26 2.77 25 2.77 33 2.77 22 2.77
31 2.77 16 2.79 12 2.79 14 2.79
28 0.993 0.745 0.080- 40 2.76 27 2.77 47 2.77 20 2.77 26 2.77 32 2.77 34 2.77 17 2.77
30 2.77 12 2.79 10 2.79 9 2.79
29 0.743 0.245 0.080- 44 2.76 42 2.76 48 2.76 18 2.77 30 2.77 24 2.77 31 2.77 25 2.77
32 2.77 13 2.79 6 2.79 7 2.79
30 0.743 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 2.77
28 2.77 9 2.79 11 2.79 13 2.79
31 0.493 0.245 0.080- 42 2.76 37 2.76 33 2.77 22 2.77 27 2.77 21 2.77 25 2.77 29 2.77
30 2.77 15 2.79 14 2.79 13 2.79
32 0.993 0.995 0.080- 46 2.75 48 2.76 26 2.77 28 2.77 30 2.77 23 2.77 29 2.77 24 2.78
47 2.78 9 2.79 4 2.79 6 2.79
33 0.327 0.328 0.158- 31 2.77 43 2.77 34 2.77 22 2.77 27 2.77 35 2.77 42 2.77 37 2.77
39 2.78 51 2.79 49 2.80 50 2.80
34 0.077 0.578 0.158- 27 2.76 47 2.76 20 2.77 43 2.77 33 2.77 35 2.77 28 2.77 40 2.78
36 2.78 55 2.80 53 2.80 51 2.81
35 0.077 0.328 0.158- 22 2.76 24 2.76 20 2.77 34 2.77 36 2.77 33 2.77 39 2.77 46 2.78
44 2.78 51 2.78 58 2.80 57 2.81
36 0.827 0.578 0.158- 18 2.76 20 2.76 17 2.77 35 2.77 44 2.77 41 2.77 38 2.77 34 2.78
40 2.78 55 2.78 64 2.81 58 2.81
37 0.577 0.078 0.158- 30 2.76 21 2.76 31 2.76 48 2.77 40 2.77 42 2.77 33 2.77 39 2.78
38 2.78 50 2.80 56 2.81 52 2.81
38 0.577 0.828 0.158- 19 2.76 17 2.76 21 2.77 45 2.77 40 2.77 36 2.77 39 2.77 41 2.77
37 2.78 56 2.80 61 2.80 64 2.81
39 0.327 0.078 0.158- 23 2.76 21 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- 17 2.76 28 2.76 30 2.76 37 2.77 38 2.77 47 2.77 48 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 19 2.77 36 2.77 43 2.77 38 2.77
45 2.78 62 2.80 64 2.80 60 2.83
42 0.577 0.328 0.158- 29 2.76 31 2.76 25 2.76 41 2.76 44 2.77 48 2.77 37 2.77 33 2.77
43 2.77 49 2.80 60 2.82 52 2.82
43 0.327 0.578 0.158- 47 2.76 34 2.77 27 2.77 33 2.77 45 2.77 25 2.77 41 2.77 42 2.77
26 2.77 62 2.80 53 2.81 49 2.81
44 0.827 0.328 0.158- 29 2.76 24 2.76 48 2.77 18 2.77 42 2.77 46 2.77 41 2.77 36 2.77
35 2.78 58 2.79 59 2.81 60 2.82
45 0.327 0.828 0.158- 26 2.76 19 2.76 23 2.77 47 2.77 39 2.77 43 2.77 38 2.77 46 2.77
41 2.78 63 2.80 61 2.80 62 2.81
46 0.077 0.078 0.158- 32 2.75 23 2.76 24 2.76 48 2.77 44 2.77 45 2.77 39 2.77 35 2.78
47 2.78 57 2.80 59 2.80 63 2.81
47 0.077 0.827 0.158- 43 2.76 34 2.76 28 2.77 26 2.77 45 2.77 40 2.77 46 2.78 32 2.78
48 2.78 54 2.80 63 2.80 53 2.80
48 0.827 0.078 0.158- 32 2.76 30 2.76 29 2.76 44 2.77 46 2.77 37 2.77 42 2.77 40 2.77
47 2.78 54 2.80 59 2.80 52 2.81
49 0.413 0.409 0.237- 52 2.75 60 2.75 50 2.78 62 2.79 42 2.80 53 2.80 33 2.80 51 2.80
43 2.81
50 0.411 0.159 0.237- 56 2.76 61 2.76 51 2.77 52 2.77 57 2.78 49 2.78 39 2.80 37 2.80
33 2.80
51 0.160 0.408 0.237- 57 2.76 58 2.77 50 2.77 35 2.78 33 2.79 53 2.80 55 2.80 49 2.80
34 2.81
52 0.661 0.160 0.237- 49 2.75 54 2.75 60 2.77 59 2.77 56 2.77 50 2.77 37 2.81 48 2.81
42 2.82
53 0.160 0.661 0.238- 68 2.55 54 2.78 63 2.78 55 2.79 62 2.79 51 2.80 49 2.80 47 2.80
34 2.80 43 2.81
54 0.909 0.912 0.237- 52 2.75 59 2.76 56 2.77 53 2.78 55 2.78 63 2.79 47 2.80 40 2.80
48 2.80
55 0.908 0.661 0.236- 64 2.75 56 2.76 58 2.77 36 2.78 54 2.78 53 2.79 40 2.79 34 2.80
51 2.80
56 0.660 0.911 0.237- 55 2.76 50 2.76 61 2.77 54 2.77 64 2.77 52 2.77 38 2.80 40 2.80
37 2.81
57 0.161 0.160 0.237- 63 2.75 51 2.76 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- 60 2.76 59 2.77 51 2.77 64 2.77 55 2.77 57 2.78 44 2.79 35 2.80
36 2.81
59 0.911 0.160 0.237- 54 2.76 58 2.77 57 2.77 63 2.77 60 2.77 52 2.77 48 2.80 46 2.80
44 2.81
60 0.661 0.410 0.238- 65 2.73 49 2.75 58 2.76 59 2.77 52 2.77 62 2.77 64 2.77 44 2.82
42 2.82 41 2.83
61 0.411 0.910 0.237- 62 2.76 50 2.76 63 2.76 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 2.20 64 2.75 61 2.76 60 2.77 63 2.78 49 2.79 53 2.79 41 2.80
43 2.80 45 2.81
63 0.161 0.911 0.237- 57 2.75 61 2.76 59 2.77 62 2.78 53 2.78 54 2.79 47 2.80 45 2.80
46 2.81
64 0.660 0.660 0.237- 55 2.75 62 2.75 61 2.77 58 2.77 56 2.77 60 2.77 41 2.80 36 2.81
38 2.81
65 0.593 0.342 0.320- 71 1.35 66 2.26 60 2.73
66 0.450 0.571 0.307- 69 1.11 62 2.20 65 2.26
67 0.252 0.509 0.325- 70 1.06 68 1.52 72 1.57
68 0.130 0.657 0.324- 70 0.96 67 1.52 53 2.55
69 0.441 0.564 0.345- 66 1.11
70 0.149 0.568 0.313- 68 0.96 67 1.06
71 0.625 0.352 0.364- 65 1.35
72 0.323 0.475 0.374- 67 1.57
73 0.462 0.464 0.383-
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)
0.659886690 0.662138750 0.001739070
0.409890090 0.912160340 0.001718230
0.409946840 0.662116550 0.001773570
0.159916840 0.912181380 0.001758600
0.909886580 0.412094020 0.001754520
0.909892710 0.162142930 0.001724250
0.659962020 0.412113400 0.001728580
0.159879230 0.162098440 0.001710730
0.909880350 0.912174290 0.001775970
0.909864590 0.662137660 0.001758400
0.659863600 0.912131910 0.001761080
0.159913080 0.662119360 0.001741530
0.659944480 0.162112110 0.001731600
0.409950540 0.412100150 0.001781320
0.409918740 0.162109170 0.001764820
0.159905890 0.412091380 0.001763120
0.743255650 0.745393940 0.080250700
0.743259220 0.495399350 0.080261160
0.493184960 0.745521940 0.080264320
0.993436070 0.495445370 0.080298280
0.493223320 0.995370350 0.080269880
0.243278390 0.245481550 0.080285410
0.243334050 0.995390310 0.080213110
0.993407810 0.245459210 0.080270020
0.493007000 0.495561080 0.080324060
0.243210430 0.745237810 0.080331860
0.243148150 0.495491620 0.080413360
0.993497430 0.745119030 0.080341740
0.743253660 0.245421620 0.080242070
0.743272160 0.995337880 0.080265110
0.493042390 0.245478330 0.080297800
0.993457640 0.995048640 0.080338540
0.326914580 0.328352420 0.158166850
0.077094950 0.577962910 0.158092550
0.077039840 0.328243580 0.157886960
0.826880340 0.577729030 0.157644480
0.577055160 0.078300750 0.157731140
0.576866970 0.827892850 0.157746030
0.326799420 0.078014000 0.157688060
0.826731270 0.828242130 0.157675480
0.577018610 0.577592590 0.157802430
0.576934800 0.328258200 0.157764120
0.326558600 0.578240390 0.158268230
0.826823470 0.327909830 0.157795230
0.326764840 0.828117360 0.157710770
0.076539590 0.078161030 0.157626260
0.077344280 0.827179730 0.158247850
0.826779280 0.078395390 0.157692970
0.413068390 0.408970910 0.237305520
0.411212180 0.159259450 0.236839830
0.160361470 0.408491460 0.236891900
0.660780330 0.160337630 0.237445510
0.159825890 0.661043500 0.237571010
0.909134460 0.911878520 0.236804660
0.908066060 0.661360320 0.236419640
0.660098080 0.910653910 0.236957290
0.160650430 0.159725810 0.236859400
0.909953330 0.410285040 0.236909360
0.910726590 0.160433910 0.237042460
0.661024280 0.410002280 0.237904130
0.410772470 0.910192040 0.236995540
0.411892170 0.661097890 0.237077570
0.160909690 0.911337520 0.236920070
0.660441490 0.660479080 0.237067400
0.593241890 0.341870340 0.320336120
0.450409400 0.571302440 0.306563000
0.252215200 0.509008340 0.325260400
0.129729200 0.656833890 0.324390260
0.441475390 0.564232030 0.344565610
0.148587440 0.567833040 0.312723930
0.625434340 0.352277520 0.364345240
0.323379480 0.474806550 0.373793640
0.461857900 0.463833960 0.382599670
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)
0.65988669 0.66213875 0.00173907
0.40989009 0.91216034 0.00171823
0.40994684 0.66211655 0.00177357
0.15991684 0.91218138 0.00175860
0.90988658 0.41209402 0.00175452
0.90989271 0.16214293 0.00172425
0.65996202 0.41211340 0.00172858
0.15987923 0.16209844 0.00171073
0.90988035 0.91217429 0.00177597
0.90986459 0.66213766 0.00175840
0.65986360 0.91213191 0.00176108
0.15991308 0.66211936 0.00174153
0.65994448 0.16211211 0.00173160
0.40995054 0.41210015 0.00178132
0.40991874 0.16210917 0.00176482
0.15990589 0.41209138 0.00176312
0.74325565 0.74539394 0.08025070
0.74325922 0.49539935 0.08026116
0.49318496 0.74552194 0.08026432
0.99343607 0.49544537 0.08029828
0.49322332 0.99537035 0.08026988
0.24327839 0.24548155 0.08028541
0.24333405 0.99539031 0.08021311
0.99340781 0.24545921 0.08027002
0.49300700 0.49556108 0.08032406
0.24321043 0.74523781 0.08033186
0.24314815 0.49549162 0.08041336
0.99349743 0.74511903 0.08034174
0.74325366 0.24542162 0.08024207
0.74327216 0.99533788 0.08026511
0.49304239 0.24547833 0.08029780
0.99345764 0.99504864 0.08033854
0.32691458 0.32835242 0.15816685
0.07709495 0.57796291 0.15809255
0.07703984 0.32824358 0.15788696
0.82688034 0.57772903 0.15764448
0.57705516 0.07830075 0.15773114
0.57686697 0.82789285 0.15774603
0.32679942 0.07801400 0.15768806
0.82673127 0.82824213 0.15767548
0.57701861 0.57759259 0.15780243
0.57693480 0.32825820 0.15776412
0.32655860 0.57824039 0.15826823
0.82682347 0.32790983 0.15779523
0.32676484 0.82811736 0.15771077
0.07653959 0.07816103 0.15762626
0.07734428 0.82717973 0.15824785
0.82677928 0.07839539 0.15769297
0.41306839 0.40897091 0.23730552
0.41121218 0.15925945 0.23683983
0.16036147 0.40849146 0.23689190
0.66078033 0.16033763 0.23744551
0.15982589 0.66104350 0.23757101
0.90913446 0.91187852 0.23680466
0.90806606 0.66136032 0.23641964
0.66009808 0.91065391 0.23695729
0.16065043 0.15972581 0.23685940
0.90995333 0.41028504 0.23690936
0.91072659 0.16043391 0.23704246
0.66102428 0.41000228 0.23790413
0.41077247 0.91019204 0.23699554
0.41189217 0.66109789 0.23707757
0.16090969 0.91133752 0.23692007
0.66044149 0.66047908 0.23706740
0.59324189 0.34187034 0.32033612
0.45040940 0.57130244 0.30656300
0.25221520 0.50900834 0.32526040
0.12972920 0.65683389 0.32439026
0.44147539 0.56423203 0.34456561
0.14858744 0.56783304 0.31272393
0.62543434 0.35227752 0.36434524
0.32337948 0.47480655 0.37379364
0.46185790 0.46383396 0.38259967
position of ions in cartesian coordinates (Angst):
10.98662926 6.35754917 0.05052418
9.60092419 8.75814052 0.04991873
8.21544839 6.35733602 0.05152649
6.82961271 8.75834253 0.05109157
12.37224253 3.95673565 0.05097304
10.98671938 1.55682121 0.05009362
9.60146167 3.95692172 0.05021942
2.67114926 1.55639404 0.04970083
15.14434290 8.75827446 0.05159621
13.75810288 6.35753871 0.05108576
12.37219758 8.75786754 0.05116362
5.44336499 6.35736300 0.05059565
8.21539782 1.55652529 0.05030716
6.82953626 3.95679450 0.05175164
5.44337146 1.55649706 0.05127228
4.05726793 3.95671030 0.05122289
12.37245337 7.15692689 2.33147644
10.98666070 4.75659479 2.33178033
9.60065451 7.15815589 2.33187214
13.76060121 4.75703665 2.33285876
10.98610171 9.55708444 2.33203367
4.05801731 2.35699999 2.33248485
8.21571533 9.55727608 2.33038436
12.37450238 2.35678549 2.33203774
8.21303623 4.75814764 2.33360773
6.82763716 7.15542780 2.33383434
5.44249141 4.75748072 2.33620211
15.14533469 7.15428733 2.33412138
9.60086028 2.35642457 2.33122572
13.75818788 9.55677268 2.33189509
6.82710764 2.35696907 2.33284481
16.53036558 9.55399553 2.33402841
5.44467372 3.15268764 4.59512858
4.05865178 5.54933180 4.59296998
2.67373443 3.15164261 4.58699710
12.37014997 5.54708619 4.57995247
6.83180833 0.75180748 4.58247015
10.98504742 7.94904316 4.58290274
4.05565870 0.74905424 4.58121857
13.75720383 7.95239679 4.58085309
9.59920193 5.54577616 4.58454130
8.21610027 3.15178299 4.58342830
6.82596820 5.55199603 4.59807391
10.98465948 3.14843810 4.58433212
8.21343499 7.95119880 4.58187835
1.28186836 0.75046596 4.57942313
5.44293680 7.94219611 4.59748182
9.60099899 0.75271617 4.58136122
6.84675677 3.92674899 6.89429787
5.44191443 1.52913537 6.88076845
4.04236293 3.92214554 6.88228121
8.21482807 1.53948756 6.89836491
5.43643435 6.34703309 6.90201099
15.13443371 8.75543461 6.87974668
13.73385361 6.35007505 6.86856092
12.36660402 8.74367647 6.88418095
2.66654692 1.53361315 6.88133701
12.36295459 3.93936666 6.88278846
10.98649066 1.54041199 6.88665534
9.60153595 3.93665173 6.91168893
9.59979588 8.73924181 6.88529220
8.23136917 6.34755532 6.88767537
6.83594245 8.75024018 6.88309962
10.98357997 6.34161379 6.88737991
8.47235353 3.28248044 9.30653711
8.16062931 5.48538105 8.90639475
5.61794612 4.88726200 9.44959933
5.07941963 6.30661437 9.42431966
8.02238439 5.41749426 10.01046225
4.79512736 5.45206948 9.08538463
8.88695963 3.38240536 10.58510822
6.21734141 4.55887227 10.85960704
7.69181164 4.45351855 11.11544345
--------------------------------------------------------------------------------------------------------
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 4600 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9000
total energy-change (2. order) : 0.4230301E+04 (-0.2538740E+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] -14321.123665
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.012046 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66438401
Ewald energy TEWEN = 355608.53154962
-Hartree energ DENC = -406101.90703858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.29296821
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00187263
eigenvalues EBANDS = 2481.91452122
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4230.30081412 eV
energy without entropy = 4230.29894150 energy(sigma->0) = 4230.30018991
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11016
total energy-change (2. order) :-0.4331641E+04 (-0.3924815E+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] -14321.123665
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.012046 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66438401
Ewald energy TEWEN = 355608.53154962
-Hartree energ DENC = -406101.90703858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.29296821
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00083219
eigenvalues EBANDS = -1849.72402462
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.34043654 eV
energy without entropy = -101.33960435 energy(sigma->0) = -101.34015914
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10280
total energy-change (2. order) :-0.3232422E+03 (-0.3022067E+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] -14321.123665
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.012046 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66438401
Ewald energy TEWEN = 355608.53154962
-Hartree energ DENC = -406101.90703858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.29296821
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00583319
eigenvalues EBANDS = -2172.97290185
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -424.58264839 eV
energy without entropy = -424.58848158 energy(sigma->0) = -424.58459278
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10928
total energy-change (2. order) :-0.8630048E+01 (-0.8517634E+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] -14321.123665
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.012046 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66438401
Ewald energy TEWEN = 355608.53154962
-Hartree energ DENC = -406101.90703858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.29296821
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00882630
eigenvalues EBANDS = -2181.60594328
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.21269671 eV
energy without entropy = -433.22152301 energy(sigma->0) = -433.21563881
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10968
total energy-change (2. order) :-0.2996217E+00 (-0.2986939E+00)
number of electron 674.0000010 magnetization 69.8099548
augmentation part 188.5107211 magnetization 54.3495634
DIPCOR: dipole corrections for dipol
direction 3 min pos 232,
dipolmoment 0.000000 0.000000 -0.000358 electrons x Angstroem
Tr[quadrupol] -14321.123665
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.012046 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10037E+02 rms(broyden)= 0.10037E+02
rms(prec ) = 0.10108E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66438401
Ewald energy TEWEN = 355608.53154962
-Hartree energ DENC = -406101.90703858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.29296821
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00888162
eigenvalues EBANDS = -2181.90562031
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.51231842 eV
energy without entropy = -433.52120004 energy(sigma->0) = -433.51527896
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9664
total energy-change (2. order) : 0.5323617E+02 (-0.1107142E+02)
number of electron 674.0000011 magnetization 67.0303881
augmentation part 199.1772654 magnetization 49.5855018
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 0.575940 electrons x Angstroem
Tr[quadrupol] -14310.234594
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009704 eV
added-field ion interaction 1.232469 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72208E+01 rms(broyden)= 0.72201E+01
rms(prec ) = 0.76895E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9083
0.9083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.87510280
Ewald energy TEWEN = 355608.53154962
-Hartree energ DENC = -405320.93902628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.26183300
PAW double counting = 52118.45930107 -50410.10408857
entropy T*S EENTRO = 0.02131233
eigenvalues EBANDS = -2827.33276620
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.27614893 eV
energy without entropy = -380.29746125 energy(sigma->0) = -380.28325304
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11296
total energy-change (2. order) :-0.4001726E+03 (-0.4248756E+02)
number of electron 674.0000009 magnetization 65.4723953
augmentation part 182.0106125 magnetization 48.3044999
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -6.303191 electrons x Angstroem
Tr[quadrupol] -14328.557425
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.162330 eV
added-field ion interaction -107.520510 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15154E+02 rms(broyden)= 0.15153E+02
rms(prec ) = 0.19959E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6082
1.0703 0.1460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1244.96949721
Ewald energy TEWEN = 355608.53154962
-Hartree energ DENC = -406109.07947161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.61167556
PAW double counting = 56189.87838898 -54515.90716370
entropy T*S EENTRO = 0.00484839
eigenvalues EBANDS = -2282.40866898
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -780.44871122 eV
energy without entropy = -780.45355961 energy(sigma->0) = -780.45032735
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10002
total energy-change (2. order) : 0.2881501E+03 (-0.1028802E+02)
number of electron 674.0000011 magnetization 62.6162260
augmentation part 195.9211031 magnetization 50.6476067
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 1.872136 electrons x Angstroem
Tr[quadrupol] -14325.272611
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.102538 eV
added-field ion interaction 48.692425 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89705E+01 rms(broyden)= 0.89701E+01
rms(prec ) = 0.10124E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6447
1.4336 0.3408 0.1595
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1402.24222529
Ewald energy TEWEN = 355608.53154962
-Hartree energ DENC = -405852.03197355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.86266195
PAW double counting = 58236.67368703 -56587.03139129
entropy T*S EENTRO = -0.00197836
eigenvalues EBANDS = -2384.49403102
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -492.29861701 eV
energy without entropy = -492.29663865 energy(sigma->0) = -492.29795756
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10218
total energy-change (2. order) : 0.7317999E+02 (-0.7147202E+01)
number of electron 674.0000010 magnetization 60.2935686
augmentation part 200.4890375 magnetization 50.0506099
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.538523 electrons x Angstroem
Tr[quadrupol] -14304.185855
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008484 eV
added-field ion interaction -10.792932 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58362E+01 rms(broyden)= 0.58361E+01
rms(prec ) = 0.78328E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7067
1.7014 0.6431 0.3598 0.1225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.85092105
Ewald energy TEWEN = 355608.53154962
-Hartree energ DENC = -405192.17622892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.20487930
PAW double counting = 61028.04905810 -59408.21576765
entropy T*S EENTRO = -0.01312097
eigenvalues EBANDS = -2887.30055384
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -419.11862999 eV
energy without entropy = -419.10550902 energy(sigma->0) = -419.11425634
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10259
total energy-change (2. order) : 0.4970698E+02 (-0.3132843E+01)
number of electron 674.0000011 magnetization 58.1643571
augmentation part 199.8564120 magnetization 41.9268746
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -1.267896 electrons x Angstroem
Tr[quadrupol] -14328.306209
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.047030 eV
added-field ion interaction -32.976720 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22614E+01 rms(broyden)= 0.22610E+01
rms(prec ) = 0.26905E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7291
1.9580 0.6130 0.6130 0.3375 0.1239
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.62858792
Ewald energy TEWEN = 355608.53154962
-Hartree energ DENC = -405785.80495911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.03260551
PAW double counting = 61257.39295253 -59631.47542891
entropy T*S EENTRO = -0.04219023
eigenvalues EBANDS = -2230.62540516
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.41165453 eV
energy without entropy = -369.36946430 energy(sigma->0) = -369.39759112
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10339
total energy-change (2. order) :-0.1671974E+01 (-0.1084380E+01)
number of electron 674.0000011 magnetization 56.5736713
augmentation part 201.2128072 magnetization 39.9116228
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.135436 electrons x Angstroem
Tr[quadrupol] -14325.562784
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000537 eV
added-field ion interaction 4.330738 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25212E+01 rms(broyden)= 0.25207E+01
rms(prec ) = 0.31068E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7125
2.1519 0.6645 0.5118 0.5118 0.3109 0.1242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.98253863
Ewald energy TEWEN = 355608.53154962
-Hartree energ DENC = -405675.91813634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.59736611
PAW double counting = 61928.12653511 -60307.64731467
entropy T*S EENTRO = 0.00795689
eigenvalues EBANDS = -2373.71475761
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.08362894 eV
energy without entropy = -371.09158583 energy(sigma->0) = -371.08628124
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10012
total energy-change (2. order) : 0.5224442E+00 (-0.3292815E+00)
number of electron 674.0000011 magnetization 55.3666841
augmentation part 201.0168265 magnetization 39.2838980
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.344482 electrons x Angstroem
Tr[quadrupol] -14322.280259
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003472 eV
added-field ion interaction 13.070869 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15780E+01 rms(broyden)= 0.15780E+01
rms(prec ) = 0.17318E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6837
2.1501 0.5932 0.5932 0.6313 0.1242 0.4002 0.2937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.71973463
Ewald energy TEWEN = 355608.53154962
-Hartree energ DENC = -405619.83261934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.86280252
PAW double counting = 62360.10632732 -60743.49535109
entropy T*S EENTRO = -0.00591107
eigenvalues EBANDS = -2432.39835058
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -370.56118470 eV
energy without entropy = -370.55527362 energy(sigma->0) = -370.55921434
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10089
total energy-change (2. order) :-0.1701120E+01 (-0.1210510E+00)
number of electron 674.0000011 magnetization 54.0417714
augmentation part 200.9114074 magnetization 38.1885667
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.468605 electrons x Angstroem
Tr[quadrupol] -14320.393138
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006424 eV
added-field ion interaction 17.780549 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12499E+01 rms(broyden)= 0.12498E+01
rms(prec ) = 0.13168E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6645
2.0794 0.7413 0.7413 0.5413 0.5413 0.1242 0.3039 0.2430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.42646218
Ewald energy TEWEN = 355608.53154962
-Hartree energ DENC = -405590.60501984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.37435455
PAW double counting = 62352.31702575 -60735.11425918
entropy T*S EENTRO = -0.00678533
eigenvalues EBANDS = -2467.13626537
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.26230431 eV
energy without entropy = -372.25551898 energy(sigma->0) = -372.26004253
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10243
total energy-change (2. order) :-0.3300837E+01 (-0.8386749E-01)
number of electron 674.0000011 magnetization 51.4998334
augmentation part 200.8174245 magnetization 35.3685280
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.572967 electrons x Angstroem
Tr[quadrupol] -14318.674967
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009604 eV
added-field ion interaction 13.192779 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96644E+00 rms(broyden)= 0.96642E+00
rms(prec ) = 0.99815E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7035
2.0205 1.0579 1.0579 0.4991 0.4991 0.5560 0.3120 0.1242 0.2045
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.83551220
Ewald energy TEWEN = 355608.53154962
-Hartree energ DENC = -405564.75117635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.06438880
PAW double counting = 62175.53624643 -60555.93591434
entropy T*S EENTRO = -0.00381878
eigenvalues EBANDS = -2491.79056222
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.56314134 eV
energy without entropy = -375.55932256 energy(sigma->0) = -375.56186842
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11219
total energy-change (2. order) :-0.6966799E+01 (-0.1581406E+00)
number of electron 674.0000011 magnetization 47.8599767
augmentation part 200.6510541 magnetization 32.4185946
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.693523 electrons x Angstroem
Tr[quadrupol] -14317.758304
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014071 eV
added-field ion interaction 38.730064 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10092E+01 rms(broyden)= 0.10092E+01
rms(prec ) = 0.10632E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7315
1.9091 1.4818 1.1950 0.7565 0.5283 0.5283 0.1242 0.3162 0.2714 0.2044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1392.36833023
Ewald energy TEWEN = 355608.53154962
-Hartree energ DENC = -405536.38121764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.43936193
PAW double counting = 62111.85378657 -60490.74625913
entropy T*S EENTRO = -0.00199959
eigenvalues EBANDS = -2549.54412552
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.52994023 eV
energy without entropy = -382.52794064 energy(sigma->0) = -382.52927370
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11323
total energy-change (2. order) :-0.5627408E+01 (-0.1725471E+00)
number of electron 674.0000011 magnetization 46.3866678
augmentation part 200.4484195 magnetization 31.6858649
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.853529 electrons x Angstroem
Tr[quadrupol] -14316.661389
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.021313 eV
added-field ion interaction 57.852101 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82229E+00 rms(broyden)= 0.82226E+00
rms(prec ) = 0.89748E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7280
1.8437 1.8437 0.9306 0.9306 0.5488 0.5488 0.4597 0.1242 0.3150 0.2597
0.2037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1411.48312528
Ewald energy TEWEN = 355608.53154962
-Hartree energ DENC = -405515.30333694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.85586709
PAW double counting = 62183.20079517 -60561.96060811
entropy T*S EENTRO = 0.00010734
eigenvalues EBANDS = -2591.91548067
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.15734791 eV
energy without entropy = -388.15745525 energy(sigma->0) = -388.15738369
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10357
total energy-change (2. order) :-0.2001572E+01 (-0.4451122E-01)
number of electron 674.0000011 magnetization 44.5237000
augmentation part 200.3889032 magnetization 30.2995478
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.872187 electrons x Angstroem
Tr[quadrupol] -14317.120791
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.022255 eV
added-field ion interaction 64.321360 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70141E+00 rms(broyden)= 0.70140E+00
rms(prec ) = 0.74663E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7302
1.9131 1.9131 1.0408 1.0408 0.5426 0.5426 0.5630 0.1242 0.3421 0.2953
0.2435 0.2011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1417.95144252
Ewald energy TEWEN = 355608.53154962
-Hartree energ DENC = -405519.71147109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.53505289
PAW double counting = 62148.71055600 -60527.09684493
entropy T*S EENTRO = -0.00812409
eigenvalues EBANDS = -2595.02171416
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.15891994 eV
energy without entropy = -390.15079585 energy(sigma->0) = -390.15621191
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10970
total energy-change (2. order) :-0.2554027E+01 (-0.5328278E-01)
number of electron 674.0000011 magnetization 41.2109620
augmentation part 200.3427833 magnetization 27.6294243
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.890124 electrons x Angstroem
Tr[quadrupol] -14317.402998
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.023180 eV
added-field ion interaction 62.988318 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58275E+00 rms(broyden)= 0.58274E+00
rms(prec ) = 0.59507E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7653
2.1480 2.1480 1.0908 1.0908 0.5377 0.5377 0.6322 0.6322 0.1242 0.3091
0.2766 0.2024 0.2185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1416.61747563
Ewald energy TEWEN = 355608.53154962
-Hartree energ DENC = -405528.97165222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.76902696
PAW double counting = 62092.55944584 -60470.52863686
entropy T*S EENTRO = -0.01369251
eigenvalues EBANDS = -2585.62709692
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.71294716 eV
energy without entropy = -392.69925465 energy(sigma->0) = -392.70838299
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11903
total energy-change (2. order) :-0.3965074E+01 (-0.1060502E+00)
number of electron 674.0000011 magnetization 35.5203204
augmentation part 200.3239047 magnetization 23.2432694
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.858282 electrons x Angstroem
Tr[quadrupol] -14317.626318
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.021551 eV
added-field ion interaction 60.735109 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56373E+00 rms(broyden)= 0.56372E+00
rms(prec ) = 0.57540E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8295
2.5541 2.5541 1.2424 1.2424 0.7889 0.6946 0.5379 0.5379 0.1242 0.3381
0.3175 0.2691 0.2026 0.2094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1414.36589534
Ewald energy TEWEN = 355608.53154962
-Hartree energ DENC = -405534.10721042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.97997853
PAW double counting = 62007.32460922 -60384.83830499
entropy T*S EENTRO = -0.02023005
eigenvalues EBANDS = -2579.86494150
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.67802094 eV
energy without entropy = -396.65779089 energy(sigma->0) = -396.67127759
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12851
total energy-change (2. order) :-0.4895895E+01 (-0.2108872E+00)
number of electron 674.0000011 magnetization 29.7053281
augmentation part 200.2753985 magnetization 19.2526027
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.761916 electrons x Angstroem
Tr[quadrupol] -14316.723042
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016983 eV
added-field ion interaction 33.456380 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58733E+00 rms(broyden)= 0.58731E+00
rms(prec ) = 0.64457E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9184
4.3159 2.2178 1.3904 1.3904 0.7183 0.7183 0.5415 0.5415 0.5206 0.1242
0.3161 0.3045 0.2638 0.2019 0.2110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1387.09173440
Ewald energy TEWEN = 355608.53154962
-Hartree energ DENC = -405539.90098376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.54601676
PAW double counting = 61918.71175359 -60295.90475866
entropy T*S EENTRO = -0.01609843
eigenvalues EBANDS = -2548.58376320
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.57391637 eV
energy without entropy = -401.55781794 energy(sigma->0) = -401.56855023
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12921
total energy-change (2. order) :-0.4264356E+01 (-0.1938259E+00)
number of electron 674.0000011 magnetization 25.3537059
augmentation part 200.0732440 magnetization 16.9498533
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.587951 electrons x Angstroem
Tr[quadrupol] -14318.072298
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010113 eV
added-field ion interaction 22.308960 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62206E+00 rms(broyden)= 0.62204E+00
rms(prec ) = 0.71485E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9649
5.4697 2.2154 1.4606 1.4606 0.7242 0.7242 0.5416 0.5416 0.5642 0.1242
0.3753 0.3151 0.2708 0.2423 0.2038 0.2042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.95118443
Ewald energy TEWEN = 355608.53154962
-Hartree energ DENC = -405570.13190984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.50192854
PAW double counting = 61819.99082924 -60196.51917639
entropy T*S EENTRO = -0.02092663
eigenvalues EBANDS = -2509.09238450
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.83827223 eV
energy without entropy = -405.81734559 energy(sigma->0) = -405.83129668
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12155
total energy-change (2. order) :-0.2447334E+01 (-0.1024007E+00)
number of electron 674.0000011 magnetization 23.5126416
augmentation part 199.9059048 magnetization 17.0330971
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.416457 electrons x Angstroem
Tr[quadrupol] -14320.165057
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005074 eV
added-field ion interaction 15.801860 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55759E+00 rms(broyden)= 0.55757E+00
rms(prec ) = 0.61091E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9326
5.6989 2.2435 1.4770 1.4770 0.7075 0.7075 0.5410 0.5410 0.5181 0.4284
0.1242 0.3154 0.2707 0.2515 0.2031 0.2031 0.1468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.44912343
Ewald energy TEWEN = 355608.53154962
-Hartree energ DENC = -405607.91740457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.61593374
PAW double counting = 61740.22376368 -60116.26619456
entropy T*S EENTRO = -0.02740813
eigenvalues EBANDS = -2465.84560255
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.28560603 eV
energy without entropy = -408.25819790 energy(sigma->0) = -408.27646999
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10943
total energy-change (2. order) :-0.1064441E+01 (-0.1897925E-01)
number of electron 674.0000011 magnetization 23.2994092
augmentation part 199.8637475 magnetization 17.6909270
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.327043 electrons x Angstroem
Tr[quadrupol] -14321.053574
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003129 eV
added-field ion interaction 11.433395 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52839E+00 rms(broyden)= 0.52839E+00
rms(prec ) = 0.56795E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8952
5.6053 2.2215 1.4645 1.4645 0.7258 0.7258 0.5407 0.5407 0.5545 0.2663
0.4284 0.1242 0.3159 0.2784 0.2613 0.2072 0.2018 0.1860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.08260385
Ewald energy TEWEN = 355608.53154962
-Hartree energ DENC = -405621.97234330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.70250483
PAW double counting = 61696.74947510 -60072.61974466
entropy T*S EENTRO = -0.02772473
eigenvalues EBANDS = -2447.74700105
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.35004702 eV
energy without entropy = -409.32232229 energy(sigma->0) = -409.34080544
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10898
total energy-change (2. order) :-0.2040377E+00 (-0.1994546E-02)
number of electron 674.0000011 magnetization 24.2531717
augmentation part 199.8622462 magnetization 18.7557626
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.316865 electrons x Angstroem
Tr[quadrupol] -14321.144751
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002937 eV
added-field ion interaction 11.077585 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52793E+00 rms(broyden)= 0.52793E+00
rms(prec ) = 0.56771E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8821
5.5465 2.2112 1.4530 1.4530 0.7495 0.7283 0.7283 0.5399 0.5399 0.5292
0.5042 0.1242 0.3181 0.2911 0.2647 0.2035 0.2161 0.2099 0.1487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.72698570
Ewald energy TEWEN = 355608.53154962
-Hartree energ DENC = -405623.16137204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.50854656
PAW double counting = 61691.86702042 -60067.73122874
entropy T*S EENTRO = -0.02755139
eigenvalues EBANDS = -2446.21866817
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.55408473 eV
energy without entropy = -409.52653333 energy(sigma->0) = -409.54490093
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10284
total energy-change (2. order) : 0.2290343E+00 (-0.1788963E-02)
number of electron 674.0000011 magnetization 27.7295189
augmentation part 199.8718901 magnetization 21.6593162
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.347889 electrons x Angstroem
Tr[quadrupol] -14320.744160
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003541 eV
added-field ion interaction 12.162158 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50962E+00 rms(broyden)= 0.50962E+00
rms(prec ) = 0.55271E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9825
5.6954 2.6500 2.1689 1.4446 1.4446 0.7643 0.7643 0.6900 0.6900 0.5385
0.5385 0.1242 0.3629 0.3629 0.3125 0.2659 0.2527 0.2069 0.2029 0.1700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.81095530
Ewald energy TEWEN = 355608.53154962
-Hartree energ DENC = -405618.96582870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.73807667
PAW double counting = 61710.64561809 -60086.51543858
entropy T*S EENTRO = -0.02776205
eigenvalues EBANDS = -2451.49285411
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.32505046 eV
energy without entropy = -409.29728842 energy(sigma->0) = -409.31579645
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13906
total energy-change (2. order) : 0.6146043E+00 (-0.1701468E-01)
number of electron 674.0000011 magnetization 30.1275097
augmentation part 199.9022594 magnetization 22.0230167
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.418831 electrons x Angstroem
Tr[quadrupol] -14319.890993
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005132 eV
added-field ion interaction 14.642305 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48276E+00 rms(broyden)= 0.48275E+00
rms(prec ) = 0.51210E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0250
5.9086 3.8122 2.1697 1.4691 1.4691 0.8031 0.8031 0.6884 0.6884 0.5391
0.5391 0.3979 0.3979 0.1242 0.3156 0.3052 0.2693 0.2467 0.2028 0.2073
0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.28951045
Ewald energy TEWEN = 355608.53154962
-Hartree energ DENC = -405611.03476347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.49290211
PAW double counting = 61771.97619590 -60148.01869845
entropy T*S EENTRO = -0.01533051
eigenvalues EBANDS = -2461.88244517
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.71044620 eV
energy without entropy = -408.69511569 energy(sigma->0) = -408.70533603
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12988
total energy-change (2. order) : 0.2176516E+00 (-0.8513880E-02)
number of electron 674.0000011 magnetization 33.1984274
augmentation part 199.9266596 magnetization 24.0639813
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.440164 electrons x Angstroem
Tr[quadrupol] -14319.429250
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005668 eV
added-field ion interaction 15.388085 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50970E+00 rms(broyden)= 0.50970E+00
rms(prec ) = 0.52942E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0670
5.8537 5.3622 2.1899 1.4887 1.4887 0.8405 0.8405 0.6736 0.6736 0.5398
0.5398 0.4639 0.4639 0.1242 0.3310 0.3116 0.2695 0.2499 0.2086 0.2023
0.1901 0.1686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.03475421
Ewald energy TEWEN = 355608.53154962
-Hartree energ DENC = -405605.36115895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.87394461
PAW double counting = 61801.14805777 -60177.31175767
entropy T*S EENTRO = -0.01103886
eigenvalues EBANDS = -2468.34777863
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.49279459 eV
energy without entropy = -408.48175573 energy(sigma->0) = -408.48911497
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12548
total energy-change (2. order) : 0.6042232E+00 (-0.8058836E-02)
number of electron 674.0000011 magnetization 28.4102778
augmentation part 199.9450552 magnetization 18.4284538
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.476313 electrons x Angstroem
Tr[quadrupol] -14318.661698
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006637 eV
added-field ion interaction 16.651872 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59435E+00 rms(broyden)= 0.59434E+00
rms(prec ) = 0.60657E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9810
6.4112 3.3051 2.1775 1.5159 1.5159 0.8340 0.8340 0.5166 0.6773 0.6773
0.5395 0.5395 0.4756 0.4756 0.1242 0.3344 0.3113 0.2689 0.2508 0.2087
0.2015 0.2000 0.1683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.29757205
Ewald energy TEWEN = 355608.53154962
-Hartree energ DENC = -405595.88381808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.66197806
PAW double counting = 61833.68756305 -60209.93272881
entropy T*S EENTRO = -0.01195973
eigenvalues EBANDS = -2479.18936083
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.88857136 eV
energy without entropy = -407.87661163 energy(sigma->0) = -407.88458479
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13250
total energy-change (2. order) :-0.1005241E+01 (-0.1840733E-01)
number of electron 674.0000011 magnetization 18.7779713
augmentation part 199.9289457 magnetization 10.1548006
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.371920 electrons x Angstroem
Tr[quadrupol] -14320.196738
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004047 eV
added-field ion interaction 13.002299 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48882E+00 rms(broyden)= 0.48882E+00
rms(prec ) = 0.50886E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1449
10.4000 2.1564 1.8729 1.8729 1.7047 1.7047 0.9310 0.9310 0.6790 0.6790
0.5394 0.5394 0.5446 0.5446 0.1242 0.3547 0.3111 0.3028 0.2659 0.2482
0.2071 0.2028 0.1683 0.1923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.65058957
Ewald energy TEWEN = 355608.53154962
-Hartree energ DENC = -405612.93996250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.47629723
PAW double counting = 61780.22769996 -60156.46432126
entropy T*S EENTRO = -0.00993898
eigenvalues EBANDS = -2458.31635937
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.89381242 eV
energy without entropy = -408.88387344 energy(sigma->0) = -408.89049943
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16124
total energy-change (2. order) :-0.1402459E+01 (-0.1015398E+00)
number of electron 674.0000011 magnetization 13.5365738
augmentation part 199.8745510 magnetization 9.1511367
DIPCOR: dipole corrections for dipol
direction 3 min pos 240,
dipolmoment 0.000000 0.000000 0.003505 electrons x Angstroem
Tr[quadrupol] -14324.106007
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.034334 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58517E+00 rms(broyden)= 0.58514E+00
rms(prec ) = 0.60371E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2487
13.2657 2.0104 2.0104 2.1689 1.7894 1.7894 0.9741 0.9741 0.6476 0.6476
0.5391 0.5391 0.5493 0.5493 0.4087 0.1242 0.3470 0.3157 0.2886 0.2654
0.2458 0.2071 0.2028 0.1684 0.1897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.61800306
Ewald energy TEWEN = 355608.53154962
-Hartree energ DENC = -405659.73306816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.98444989
PAW double counting = 61684.63679454 -60061.32303474
entropy T*S EENTRO = -0.02447457
eigenvalues EBANDS = -2397.93712428
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.29627133 eV
energy without entropy = -410.27179676 energy(sigma->0) = -410.28811314
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14542
total energy-change (2. order) :-0.1231483E+01 (-0.2254837E-01)
number of electron 674.0000011 magnetization 7.5053321
augmentation part 199.8628922 magnetization 5.0930229
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.130318 electrons x Angstroem
Tr[quadrupol] -14326.264852
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000497 eV
added-field ion interaction -5.722389 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54598E+00 rms(broyden)= 0.54597E+00
rms(prec ) = 0.55549E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3348
16.2096 2.0053 2.0053 2.1406 1.8291 1.8291 1.0042 1.0042 0.6430 0.6430
0.5383 0.5383 0.5733 0.5733 0.5179 0.3756 0.1242 0.3174 0.2975 0.2674
0.2500 0.2500 0.2070 0.2028 0.1683 0.1899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.92945156
Ewald energy TEWEN = 355608.53154962
-Hartree energ DENC = -405678.19769553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.65566148
PAW double counting = 61641.10203608 -60018.01343571
entropy T*S EENTRO = -0.00302131
eigenvalues EBANDS = -2373.48293335
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.52775385 eV
energy without entropy = -411.52473254 energy(sigma->0) = -411.52674675
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13521
total energy-change (2. order) :-0.6769341E+00 (-0.1411028E-01)
number of electron 674.0000011 magnetization 6.4963353
augmentation part 199.8792564 magnetization 5.2032485
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.298792 electrons x Angstroem
Tr[quadrupol] -14328.283024
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002612 eV
added-field ion interaction -7.771297 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37776E+00 rms(broyden)= 0.37775E+00
rms(prec ) = 0.39278E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2981
16.4137 2.0155 2.0155 2.1318 1.8215 1.8215 1.0033 1.0033 0.6375 0.6375
0.5379 0.5379 0.6087 0.4744 0.4744 0.4395 0.1242 0.3223 0.2964 0.2713
0.2550 0.2550 0.2070 0.2026 0.1949 0.1691 0.1755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.87842868
Ewald energy TEWEN = 355608.53154962
-Hartree energ DENC = -405691.81146635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.86828873
PAW double counting = 61603.88934392 -59981.00971696
entropy T*S EENTRO = 0.01478968
eigenvalues EBANDS = -2357.51653854
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.20468791 eV
energy without entropy = -412.21947759 energy(sigma->0) = -412.20961780
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10570
total energy-change (2. order) :-0.2807585E+00 (-0.1286658E-02)
number of electron 674.0000011 magnetization 6.4626584
augmentation part 199.8899130 magnetization 5.3181921
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.312584 electrons x Angstroem
Tr[quadrupol] -14328.614452
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002859 eV
added-field ion interaction -5.332091 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32424E+00 rms(broyden)= 0.32424E+00
rms(prec ) = 0.33492E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2750
16.4253 2.0666 2.0666 2.0971 1.8240 1.8240 0.9868 0.9868 0.6635 0.6023
0.6023 0.5380 0.5380 0.5080 0.5080 0.5250 0.1242 0.3487 0.3487 0.3201
0.2965 0.2662 0.2433 0.2231 0.2069 0.2028 0.1683 0.1899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.31738813
Ewald energy TEWEN = 355608.53154962
-Hartree energ DENC = -405691.09012723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.54250067
PAW double counting = 61602.00237804 -59979.20617796
entropy T*S EENTRO = 0.01182120
eigenvalues EBANDS = -2360.54541216
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.48544639 eV
energy without entropy = -412.49726758 energy(sigma->0) = -412.48938678
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10347
total energy-change (2. order) :-0.1436100E+00 (-0.7181435E-03)
number of electron 674.0000011 magnetization 5.9100636
augmentation part 199.9102306 magnetization 4.7865527
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.292427 electrons x Angstroem
Tr[quadrupol] -14328.486553
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002502 eV
added-field ion interaction -4.115755 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30208E+00 rms(broyden)= 0.30208E+00
rms(prec ) = 0.31188E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3466
18.0880 2.0465 2.0465 2.0920 2.0920 1.7105 1.1595 1.1595 0.9101 0.9101
0.5390 0.5390 0.6085 0.6085 0.6186 0.6186 0.4921 0.1242 0.3644 0.3136
0.3062 0.2662 0.2531 0.2454 0.2070 0.2029 0.1897 0.1683 0.1719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.53408060
Ewald energy TEWEN = 355608.53154962
-Hartree energ DENC = -405684.92063432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.35603085
PAW double counting = 61618.41212907 -59995.80641988
entropy T*S EENTRO = 0.01066885
eigenvalues EBANDS = -2367.69709453
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.62905642 eV
energy without entropy = -412.63972527 energy(sigma->0) = -412.63261270
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12311
total energy-change (2. order) :-0.3217108E+00 (-0.2952494E-02)
number of electron 674.0000011 magnetization 4.3183361
augmentation part 199.9850016 magnetization 3.3103970
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.213440 electrons x Angstroem
Tr[quadrupol] -14327.550523
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001333 eV
added-field ion interaction -10.646003 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22999E+00 rms(broyden)= 0.22998E+00
rms(prec ) = 0.23929E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3948
20.1175 2.2702 2.2702 1.8044 1.8044 1.4540 1.4540 1.4405 0.9952 0.9952
0.6394 0.6394 0.5387 0.5387 0.5909 0.5909 0.5122 0.4060 0.1242 0.3455
0.3124 0.3014 0.2647 0.2525 0.2422 0.2070 0.2029 0.1895 0.1683 0.1711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.00500157
Ewald energy TEWEN = 355608.53154962
-Hartree energ DENC = -405659.50908662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.80961578
PAW double counting = 61686.23768958 -60064.48705137
entropy T*S EENTRO = 0.00822667
eigenvalues EBANDS = -2385.49734581
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.95076726 eV
energy without entropy = -412.95899393 energy(sigma->0) = -412.95350948
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11770
total energy-change (2. order) :-0.2130116E+00 (-0.1981601E-02)
number of electron 674.0000011 magnetization 3.6205607
augmentation part 200.0402543 magnetization 2.8968676
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.233424 electrons x Angstroem
Tr[quadrupol] -14327.509321
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001594 eV
added-field ion interaction -6.767573 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16424E+00 rms(broyden)= 0.16424E+00
rms(prec ) = 0.17766E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4076
21.0202 2.3093 2.3093 1.6600 1.6600 1.6817 1.6817 1.5584 1.0157 1.0157
0.6724 0.6724 0.5387 0.5387 0.5615 0.5615 0.5390 0.5390 0.1242 0.3574
0.3166 0.3083 0.2984 0.2667 0.2481 0.2417 0.2070 0.2029 0.1897 0.1683
0.1707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.88317107
Ewald energy TEWEN = 355608.53154962
-Hartree energ DENC = -405640.26743772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.39985316
PAW double counting = 61703.82500546 -60082.52189138
entropy T*S EENTRO = 0.00489494
eigenvalues EBANDS = -2407.96955728
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.16377883 eV
energy without entropy = -413.16867377 energy(sigma->0) = -413.16541047
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10829
total energy-change (2. order) :-0.2065484E+00 (-0.8893868E-03)
number of electron 674.0000011 magnetization 3.3001514
augmentation part 200.0676362 magnetization 2.7104916
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.198664 electrons x Angstroem
Tr[quadrupol] -14327.163098
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001155 eV
added-field ion interaction -3.981577 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14817E+00 rms(broyden)= 0.14817E+00
rms(prec ) = 0.15861E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3943
21.2236 2.4637 2.4637 1.6288 1.6288 1.7116 1.7116 1.6439 1.0265 1.0265
0.6941 0.6941 0.5389 0.5389 0.5495 0.5495 0.6131 0.5568 0.1242 0.3545
0.3412 0.3091 0.3091 0.2667 0.2498 0.2434 0.2029 0.2070 0.2165 0.1896
0.1683 0.1706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.66960656
Ewald energy TEWEN = 355608.53154962
-Hartree energ DENC = -405625.09367270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.10246653
PAW double counting = 61697.71562855 -60076.44014761
entropy T*S EENTRO = 0.00302284
eigenvalues EBANDS = -2425.80941433
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.37032724 eV
energy without entropy = -413.37335008 energy(sigma->0) = -413.37133486
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10802
total energy-change (2. order) :-0.7916815E-01 (-0.6807938E-03)
number of electron 674.0000011 magnetization 2.8792755
augmentation part 200.0864805 magnetization 2.3631093
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.127429 electrons x Angstroem
Tr[quadrupol] -14326.454271
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000475 eV
added-field ion interaction -6.355931 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14084E+00 rms(broyden)= 0.14083E+00
rms(prec ) = 0.16304E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3885
21.3051 2.8313 2.8313 1.6324 1.6324 1.6386 1.6386 1.6436 1.0282 1.0282
0.7453 0.7453 0.5391 0.5391 0.5804 0.5804 0.5856 0.5856 0.4122 0.1242
0.3770 0.3165 0.3165 0.2951 0.2656 0.2504 0.2415 0.2070 0.2029 0.1896
0.1684 0.1702 0.1730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.29593204
Ewald energy TEWEN = 355608.53154962
-Hartree energ DENC = -405609.14614492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.95035897
PAW double counting = 61699.70623002 -60078.47373864
entropy T*S EENTRO = 0.00215875
eigenvalues EBANDS = -2439.26647453
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.44949539 eV
energy without entropy = -413.45165414 energy(sigma->0) = -413.45021498
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11887
total energy-change (2. order) :-0.7577163E-01 (-0.1361676E-02)
number of electron 674.0000011 magnetization 2.1462793
augmentation part 200.1149272 magnetization 1.7118861
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.062648 electrons x Angstroem
Tr[quadrupol] -14325.401653
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000115 eV
added-field ion interaction -2.003237 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91092E-01 rms(broyden)= 0.91087E-01
rms(prec ) = 0.99559E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4078
21.7947 3.0929 3.0929 1.9830 1.6620 1.6620 1.5341 1.5341 0.9970 0.9970
0.8953 0.8953 0.5389 0.5389 0.6257 0.6257 0.5942 0.5942 0.5291 0.4067
0.1242 0.3653 0.3131 0.3131 0.2906 0.2660 0.2496 0.2414 0.2070 0.2029
0.1896 0.1716 0.1683 0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.64898585
Ewald energy TEWEN = 355608.53154962
-Hartree energ DENC = -405578.75574643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.73502469
PAW double counting = 61715.69403162 -60094.64475154
entropy T*S EENTRO = 0.00022139
eigenvalues EBANDS = -2473.68521553
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.52526702 eV
energy without entropy = -413.52548841 energy(sigma->0) = -413.52534082
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12182
total energy-change (2. order) :-0.1676527E+00 (-0.1525691E-02)
number of electron 674.0000011 magnetization 1.5520218
augmentation part 200.1513747 magnetization 1.2675390
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.020537 electrons x Angstroem
Tr[quadrupol] -14323.946995
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000012 eV
added-field ion interaction 0.472877 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64873E-01 rms(broyden)= 0.64861E-01
rms(prec ) = 0.67258E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4154
22.0459 3.3159 3.3159 2.4558 1.6747 1.6747 1.4260 1.4260 1.0138 1.0138
1.0133 1.0133 0.6640 0.6640 0.5389 0.5389 0.5688 0.5688 0.5447 0.4606
0.1242 0.3659 0.3430 0.3088 0.3088 0.2870 0.2659 0.2496 0.2412 0.2070
0.2029 0.1896 0.1716 0.1683 0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.12520234
Ewald energy TEWEN = 355608.53154962
-Hartree energ DENC = -405540.68554373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.41991946
PAW double counting = 61721.60552000 -60100.64086153
entropy T*S EENTRO = -0.00141657
eigenvalues EBANDS = -2513.99792259
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.69291970 eV
energy without entropy = -413.69150313 energy(sigma->0) = -413.69244751
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12198
total energy-change (2. order) :-0.1391297E+00 (-0.1701520E-02)
number of electron 674.0000011 magnetization 1.0530687
augmentation part 200.1737543 magnetization 0.8901592
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.121499 electrons x Angstroem
Tr[quadrupol] -14322.231577
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000432 eV
added-field ion interaction 2.072541 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57362E-01 rms(broyden)= 0.57352E-01
rms(prec ) = 0.64342E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4315
22.3480 3.6912 3.6912 2.5113 1.6938 1.6938 1.4315 1.4315 1.3177 1.0628
1.0628 0.7819 0.7198 0.7198 0.5389 0.5389 0.5849 0.5849 0.5816 0.5816
0.1242 0.3930 0.3745 0.3150 0.3150 0.3023 0.2792 0.2660 0.2495 0.2410
0.2070 0.2029 0.1896 0.1715 0.1683 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.72444697
Ewald energy TEWEN = 355608.53154962
-Hartree energ DENC = -405500.61269995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.17313201
PAW double counting = 61714.22836422 -60093.12311952
entropy T*S EENTRO = -0.00163534
eigenvalues EBANDS = -2555.70272070
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.83204937 eV
energy without entropy = -413.83041404 energy(sigma->0) = -413.83150426
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11658
total energy-change (2. order) :-0.1008320E+00 (-0.1057136E-02)
number of electron 674.0000011 magnetization 0.6271094
augmentation part 200.1856476 magnetization 0.5452172
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.197886 electrons x Angstroem
Tr[quadrupol] -14321.040985
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001146 eV
added-field ion interaction 6.327662 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51325E-01 rms(broyden)= 0.51320E-01
rms(prec ) = 0.58953E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4217
22.6011 3.6077 3.6077 2.7718 1.6989 1.6989 1.4599 1.4599 1.4897 1.0653
1.0653 0.7922 0.7922 0.5389 0.5389 0.6447 0.6447 0.6042 0.6042 0.5803
0.1242 0.3961 0.3961 0.3677 0.3133 0.3133 0.2849 0.2764 0.2673 0.2492
0.2410 0.2070 0.2029 0.1896 0.1716 0.1683 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.97885397
Ewald energy TEWEN = 355608.53154962
-Hartree energ DENC = -405470.91637204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.99149267
PAW double counting = 61722.82950557 -60101.72890931
entropy T*S EENTRO = -0.00209217
eigenvalues EBANDS = -2589.56754302
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.93288140 eV
energy without entropy = -413.93078923 energy(sigma->0) = -413.93218401
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11224
total energy-change (2. order) :-0.6787120E-01 (-0.6055247E-03)
number of electron 674.0000011 magnetization 0.3487162
augmentation part 200.1931160 magnetization 0.3323758
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.238578 electrons x Angstroem
Tr[quadrupol] -14320.101993
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001665 eV
added-field ion interaction 8.340657 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39827E-01 rms(broyden)= 0.39824E-01
rms(prec ) = 0.42076E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4612
22.8226 5.8439 2.7922 2.7922 1.9640 1.6997 1.6997 1.4612 1.4612 0.9625
0.9625 0.9910 0.9910 0.6858 0.6858 0.5389 0.5389 0.6475 0.5862 0.5862
0.5451 0.1242 0.3730 0.3730 0.3421 0.3214 0.3159 0.2975 0.2657 0.2590
0.2491 0.2409 0.2070 0.2029 0.1896 0.1715 0.1683 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.99132921
Ewald energy TEWEN = 355608.53154962
-Hartree energ DENC = -405449.09078940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.86196416
PAW double counting = 61733.59312587 -60112.54388937
entropy T*S EENTRO = -0.00253676
eigenvalues EBANDS = -2613.29213924
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.00075260 eV
energy without entropy = -413.99821584 energy(sigma->0) = -413.99990701
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11692
total energy-change (2. order) :-0.7108969E-01 (-0.7508413E-03)
number of electron 674.0000011 magnetization 0.1194800
augmentation part 200.1966598 magnetization 0.1254531
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.269619 electrons x Angstroem
Tr[quadrupol] -14319.052764
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002127 eV
added-field ion interaction 9.425871 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42690E-01 rms(broyden)= 0.42689E-01
rms(prec ) = 0.47879E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4888
23.0881 7.0596 2.8948 2.8948 2.1267 1.6991 1.6991 1.5016 1.5016 1.0064
1.0064 1.0162 1.0162 0.7046 0.7046 0.6950 0.5389 0.5389 0.5853 0.5853
0.5307 0.4145 0.4145 0.1242 0.3708 0.3198 0.3198 0.3056 0.2834 0.2660
0.2554 0.2494 0.2409 0.2070 0.2029 0.1896 0.1715 0.1683 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.07608161
Ewald energy TEWEN = 355608.53154962
-Hartree energ DENC = -405427.78619684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.74772890
PAW double counting = 61743.29379700 -60122.26539189
entropy T*S EENTRO = -0.00237608
eigenvalues EBANDS = -2635.61766791
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.07184229 eV
energy without entropy = -414.06946620 energy(sigma->0) = -414.07105026
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11466
total energy-change (2. order) :-0.4038216E-01 (-0.5355586E-03)
number of electron 674.0000011 magnetization -0.1793751
augmentation part 200.1948226 magnetization -0.1553955
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.284544 electrons x Angstroem
Tr[quadrupol] -14318.364397
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002369 eV
added-field ion interaction 8.249685 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36911E-01 rms(broyden)= 0.36911E-01
rms(prec ) = 0.41680E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5188
23.5201 8.1300 3.0153 3.0153 2.2752 1.6970 1.6970 1.4533 1.4533 1.2123
1.2123 0.9865 0.9865 0.7351 0.7351 0.5389 0.5389 0.5939 0.5939 0.6151
0.6151 0.5746 0.1242 0.3842 0.3842 0.3473 0.3136 0.3136 0.3003 0.2809
0.2660 0.2029 0.2070 0.2500 0.2410 0.2458 0.1896 0.1715 0.1683 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.89965432
Ewald energy TEWEN = 355608.53154962
-Hartree energ DENC = -405416.41680977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68892278
PAW double counting = 61747.28042250 -60126.25978456
entropy T*S EENTRO = -0.00238675
eigenvalues EBANDS = -2645.78442589
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.11222445 eV
energy without entropy = -414.10983769 energy(sigma->0) = -414.11142886
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11267
total energy-change (2. order) :-0.5270857E-01 (-0.3363630E-03)
number of electron 674.0000011 magnetization -0.2713362
augmentation part 200.1909159 magnetization -0.1977080
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.278463 electrons x Angstroem
Tr[quadrupol] -14318.166074
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002269 eV
added-field ion interaction 8.073395 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31711E-01 rms(broyden)= 0.31710E-01
rms(prec ) = 0.34722E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5313
23.5501 9.1042 3.1054 3.1054 2.3393 1.6977 1.6977 1.5579 1.4489 1.4489
1.1120 0.9868 0.9868 0.7538 0.7538 0.6836 0.6836 0.5389 0.5389 0.5819
0.5819 0.5423 0.1242 0.4062 0.4062 0.4024 0.3366 0.3159 0.3159 0.2968
0.2720 0.2658 0.2070 0.2029 0.2496 0.2409 0.2441 0.1896 0.1715 0.1683
0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.72346431
Ewald energy TEWEN = 355608.53154962
-Hartree energ DENC = -405414.05777695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.64281695
PAW double counting = 61745.76610473 -60124.74695564
entropy T*S EENTRO = -0.00230212
eigenvalues EBANDS = -2647.97246722
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.16493301 eV
energy without entropy = -414.16263089 energy(sigma->0) = -414.16416564
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10999
total energy-change (2. order) :-0.4646644E-01 (-0.1535736E-03)
number of electron 674.0000011 magnetization -0.2248805
augmentation part 200.1860176 magnetization -0.1300777
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.270946 electrons x Angstroem
Tr[quadrupol] -14318.095082
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002148 eV
added-field ion interaction 7.855447 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25513E-01 rms(broyden)= 0.25512E-01
rms(prec ) = 0.27012E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5254
23.4365 9.6518 3.1307 3.1307 2.3962 1.6986 1.6986 1.4536 1.4536 1.4335
1.3685 0.9992 0.9992 0.7796 0.7796 0.7236 0.7236 0.5389 0.5389 0.5767
0.5767 0.5478 0.5478 0.1242 0.3813 0.3813 0.3503 0.3383 0.3171 0.3171
0.2958 0.2705 0.2660 0.2029 0.2070 0.2497 0.2410 0.2433 0.1896 0.1715
0.1683 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.50563706
Ewald energy TEWEN = 355608.53154962
-Hartree energ DENC = -405414.51656329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.61439883
PAW double counting = 61743.62447993 -60122.58575484
entropy T*S EENTRO = -0.00205025
eigenvalues EBANDS = -2647.33372983
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.21139946 eV
energy without entropy = -414.20934921 energy(sigma->0) = -414.21071604
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10988
total energy-change (2. order) :-0.3549782E-01 (-0.9101166E-04)
number of electron 674.0000011 magnetization -0.1965249
augmentation part 200.1819259 magnetization -0.1096905
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.262438 electrons x Angstroem
Tr[quadrupol] -14318.086161
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002015 eV
added-field ion interaction 7.608762 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19369E-01 rms(broyden)= 0.19368E-01
rms(prec ) = 0.20840E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5388
23.4723 10.1649 3.2946 3.2946 2.3504 1.6996 1.6996 1.6519 1.6519 1.4744
1.4744 0.9817 0.9817 0.8958 0.8958 0.7008 0.7008 0.5389 0.5389 0.5857
0.5857 0.5978 0.5978 0.4632 0.3914 0.3914 0.1242 0.3552 0.3238 0.3147
0.3078 0.2912 0.2659 0.2685 0.2029 0.2070 0.2496 0.2409 0.2431 0.1896
0.1715 0.1683 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.25908502
Ewald energy TEWEN = 355608.53154962
-Hartree energ DENC = -405416.16078854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.59719762
PAW double counting = 61741.95807240 -60120.90078214
entropy T*S EENTRO = -0.00200462
eigenvalues EBANDS = -2645.47985994
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.24689728 eV
energy without entropy = -414.24489266 energy(sigma->0) = -414.24622907
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11397
total energy-change (2. order) :-0.3580231E-01 (-0.8487010E-04)
number of electron 674.0000011 magnetization -0.1915270
augmentation part 200.1770819 magnetization -0.1152744
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.246411 electrons x Angstroem
Tr[quadrupol] -14318.200072
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001776 eV
added-field ion interaction 7.879305 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14876E-01 rms(broyden)= 0.14875E-01
rms(prec ) = 0.16911E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5409
23.5388 10.5622 3.4834 3.4834 2.1700 2.1700 1.6999 1.6999 1.5023 1.5023
1.4939 0.9768 0.9768 0.9509 0.9509 0.6940 0.6940 0.5389 0.5389 0.6246
0.6246 0.5841 0.5841 0.4642 0.4642 0.1242 0.3817 0.3817 0.3451 0.3145
0.3145 0.3033 0.2869 0.2664 0.2664 0.2070 0.2029 0.2495 0.2409 0.2426
0.1896 0.1715 0.1683 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.52986599
Ewald energy TEWEN = 355608.53154962
-Hartree energ DENC = -405419.67787721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.58200759
PAW double counting = 61738.19574518 -60117.11354325
entropy T*S EENTRO = -0.00196248
eigenvalues EBANDS = -2642.27911835
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.28269959 eV
energy without entropy = -414.28073711 energy(sigma->0) = -414.28204543
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10688
total energy-change (2. order) :-0.2357165E-01 (-0.3382602E-04)
number of electron 674.0000011 magnetization -0.0984972
augmentation part 200.1738915 magnetization -0.0294610
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.233785 electrons x Angstroem
Tr[quadrupol] -14318.293085
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001599 eV
added-field ion interaction 7.475567 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11074E-01 rms(broyden)= 0.11074E-01
rms(prec ) = 0.12418E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5452
23.4867 10.3841 2.9061 2.3419 2.3419 1.6706 1.6706 1.5522 1.2624 1.2624
1.0519 1.0519 0.8776 0.8776 0.5998 0.5998 0.6634 0.6378 0.5915 0.5915
0.4486 0.4102 0.4102 0.3556 0.3406 0.1499 0.3128 0.1681 0.1703 0.1730
0.2995 0.1897 0.2024 0.2829 0.2652 0.2652 0.2504 0.2405 0.2428 0.2086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.12630557
Ewald energy TEWEN = 355608.53154962
-Hartree energ DENC = -405422.74898918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57218124
PAW double counting = 61735.63949942 -60114.54537514
entropy T*S EENTRO = -0.00196399
eigenvalues EBANDS = -2638.83011209
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.30627124 eV
energy without entropy = -414.30430725 energy(sigma->0) = -414.30561658
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11565
total energy-change (2. order) :-0.1084933E-01 (-0.4370585E-04)
number of electron 674.0000011 magnetization -0.0187240
augmentation part 200.1683348 magnetization 0.0232029
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.216146 electrons x Angstroem
Tr[quadrupol] -14318.496114
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001367 eV
added-field ion interaction 7.556447 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64230E-02 rms(broyden)= 0.64196E-02
rms(prec ) = 0.73196E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5478
23.2440 11.2346 3.0702 2.4057 2.4057 1.6718 1.6718 1.5074 1.2564 1.2564
1.1913 1.1913 0.9201 0.9201 0.5990 0.5990 0.6813 0.6813 0.6079 0.6079
0.4517 0.4222 0.4222 0.1494 0.3733 0.3550 0.1680 0.1702 0.1730 0.1897
0.2025 0.2083 0.3213 0.3085 0.2405 0.2422 0.2503 0.2565 0.2658 0.2707
0.2957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.20741758
Ewald energy TEWEN = 355608.53154962
-Hartree energ DENC = -405427.99022334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.58388587
PAW double counting = 61731.44816801 -60110.31990673
entropy T*S EENTRO = -0.00190989
eigenvalues EBANDS = -2633.72673500
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.31712057 eV
energy without entropy = -414.31521068 energy(sigma->0) = -414.31648394
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10818
total energy-change (2. order) :-0.1362629E-01 (-0.1780850E-04)
number of electron 674.0000011 magnetization -0.0135693
augmentation part 200.1666265 magnetization 0.0036504
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.209767 electrons x Angstroem
Tr[quadrupol] -14318.522432
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001287 eV
added-field ion interaction 7.333440 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47011E-02 rms(broyden)= 0.47002E-02
rms(prec ) = 0.61932E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5401
23.2192 11.4724 3.1837 2.4585 2.4585 1.6692 1.6692 1.4996 1.2906 1.2906
1.2780 1.2780 0.9522 0.9522 0.7233 0.7233 0.6008 0.6008 0.6030 0.6030
0.4552 0.4552 0.4466 0.3873 0.3602 0.3602 0.1496 0.3165 0.1679 0.1710
0.1710 0.1897 0.2024 0.2997 0.2951 0.2085 0.2685 0.2664 0.2527 0.2505
0.2405 0.2426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.98449081
Ewald energy TEWEN = 355608.53154962
-Hartree energ DENC = -405429.35779918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57790960
PAW double counting = 61731.77020587 -60110.64199569
entropy T*S EENTRO = -0.00194633
eigenvalues EBANDS = -2632.14379489
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.33074687 eV
energy without entropy = -414.32880053 energy(sigma->0) = -414.33009809
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8582
total energy-change (2. order) :-0.3732464E-02 (-0.5051289E-05)
number of electron 674.0000011 magnetization -0.0342603
augmentation part 200.1663081 magnetization -0.0220321
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.205686 electrons x Angstroem
Tr[quadrupol] -14318.564859
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001238 eV
added-field ion interaction 7.190770 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32937E-02 rms(broyden)= 0.32932E-02
rms(prec ) = 0.44627E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5357
23.2826 11.5966 3.4534 2.4804 2.4804 1.6618 1.6618 1.4908 1.3857 1.3857
1.3247 1.3247 0.9671 0.9671 0.8144 0.6949 0.6013 0.6013 0.6070 0.6070
0.4918 0.4918 0.4345 0.4253 0.4253 0.3569 0.1492 0.3318 0.1679 0.1704
0.1719 0.3174 0.1896 0.2025 0.2081 0.3045 0.2915 0.2668 0.2668 0.2405
0.2422 0.2512 0.2499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.84186966
Ewald energy TEWEN = 355608.53154962
-Hartree energ DENC = -405430.36433819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57608531
PAW double counting = 61731.45348046 -60110.32676930
entropy T*S EENTRO = -0.00194234
eigenvalues EBANDS = -2630.99504786
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.33447933 eV
energy without entropy = -414.33253699 energy(sigma->0) = -414.33383188
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7979
total energy-change (2. order) :-0.2540678E-02 (-0.3723824E-05)
number of electron 674.0000011 magnetization -0.0312058
augmentation part 200.1668619 magnetization -0.0179444
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.200577 electrons x Angstroem
Tr[quadrupol] -14318.626910
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001177 eV
added-field ion interaction 7.012173 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25678E-02 rms(broyden)= 0.25675E-02
rms(prec ) = 0.30927E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5426
23.2864 11.8879 3.8816 2.6643 2.2485 1.6831 1.6831 1.6252 1.4739 1.4739
1.2539 1.2539 1.1697 0.9657 0.9657 0.7026 0.7026 0.6013 0.6013 0.6082
0.6082 0.5236 0.4545 0.4201 0.4201 0.3733 0.3547 0.1488 0.1679 0.1701
0.1725 0.3248 0.1896 0.2025 0.2080 0.3097 0.2979 0.2838 0.2663 0.2663
0.2503 0.2480 0.2405 0.2421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.66333377
Ewald energy TEWEN = 355608.53154962
-Hartree energ DENC = -405431.63685268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57462212
PAW double counting = 61730.85407547 -60109.73097141
entropy T*S EENTRO = -0.00194033
eigenvalues EBANDS = -2629.54146988
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.33702001 eV
energy without entropy = -414.33507967 energy(sigma->0) = -414.33637323
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7796
total energy-change (2. order) :-0.1510183E-02 (-0.3229203E-05)
number of electron 674.0000011 magnetization -0.0085142
augmentation part 200.1673249 magnetization 0.0021263
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.195057 electrons x Angstroem
Tr[quadrupol] -14319.028215
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001113 eV
added-field ion interaction 13.802928 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30996E-02 rms(broyden)= 0.30994E-02
rms(prec ) = 0.41740E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3960
15.3893 11.8364 3.6133 2.5627 1.8363 1.8363 2.0175 1.7715 1.1686 1.1686
0.9187 0.9187 0.9324 0.9324 0.7482 0.6439 0.5046 0.5046 0.5577 0.5210
0.4346 0.4346 0.3761 0.3761 0.3436 0.1554 0.1688 0.1714 0.1714 0.1892
0.2072 0.3125 0.3066 0.2892 0.2798 0.2671 0.2500 0.2370 0.2452 0.2422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.45415268
Ewald energy TEWEN = 355608.53154962
-Hartree energ DENC = -405432.64083236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57464211
PAW double counting = 61730.95471072 -60109.83626333
entropy T*S EENTRO = -0.00192719
eigenvalues EBANDS = -2635.32519575
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.33853019 eV
energy without entropy = -414.33660300 energy(sigma->0) = -414.33788779
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6701
total energy-change (2. order) :-0.3074905E-03 (-0.1174096E-05)
number of electron 674.0000011 magnetization -0.0003548
augmentation part 200.1675472 magnetization 0.0055016
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.194229 electrons x Angstroem
Tr[quadrupol] -14319.184219
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001104 eV
added-field ion interaction 16.641858 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14204E-02 rms(broyden)= 0.14199E-02
rms(prec ) = 0.17780E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3970
15.4228 11.8677 4.0492 2.6459 1.8260 1.8260 2.0369 2.0369 1.2336 1.2336
0.9203 0.9203 0.9524 0.9524 0.7231 0.7231 0.5788 0.4980 0.4980 0.5338
0.4424 0.4265 0.4265 0.3697 0.1396 0.3428 0.1684 0.1701 0.1701 0.1895
0.2067 0.3144 0.3144 0.3111 0.2899 0.2759 0.2673 0.2491 0.2388 0.2442
0.2422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.29309241
Ewald energy TEWEN = 355608.53154962
-Hartree energ DENC = -405432.86554412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57563256
PAW double counting = 61731.41861823 -60110.30158565
entropy T*S EENTRO = -0.00192203
eigenvalues EBANDS = -2637.93931201
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.33883768 eV
energy without entropy = -414.33691565 energy(sigma->0) = -414.33819701
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6943
total energy-change (2. order) :-0.4212756E-03 (-0.1290696E-05)
number of electron 674.0000011 magnetization -0.0067431
augmentation part 200.1673097 magnetization -0.0042945
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.191188 electrons x Angstroem
Tr[quadrupol] -14319.277356
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001069 eV
added-field ion interaction 17.522156 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91895E-03 rms(broyden)= 0.91843E-03
rms(prec ) = 0.10312E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3874
15.3119 11.7896 4.2938 2.6555 1.8578 1.8578 2.1641 2.1641 1.2399 1.2399
1.0192 1.0192 0.9283 0.9283 0.7271 0.7271 0.5131 0.5131 0.5503 0.5208
0.5208 0.4542 0.4542 0.1172 0.3718 0.3478 0.3478 0.1683 0.1683 0.1714
0.1895 0.2056 0.3217 0.3073 0.3038 0.2885 0.2775 0.2671 0.2323 0.2489
0.2423 0.2445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.17342451
Ewald energy TEWEN = 355608.53154962
-Hartree energ DENC = -405433.81244002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57744656
PAW double counting = 61731.39865517 -60110.28137570
entropy T*S EENTRO = -0.00192915
eigenvalues EBANDS = -2637.87522326
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.33925896 eV
energy without entropy = -414.33732981 energy(sigma->0) = -414.33861591
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6424
total energy-change (2. order) :-0.2243505E-03 (-0.5618525E-06)
number of electron 674.0000011 magnetization -0.0077352
augmentation part 200.1674124 magnetization -0.0046157
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.189079 electrons x Angstroem
Tr[quadrupol] -14319.327407
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001046 eV
added-field ion interaction 17.893075 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71106E-03 rms(broyden)= 0.71049E-03
rms(prec ) = 0.78432E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3766
15.3799 11.7451 4.4551 2.6981 1.8440 1.8440 2.1522 2.1522 1.2629 1.2629
1.0259 1.0259 0.8966 0.8966 0.7596 0.7596 0.7272 0.6296 0.5282 0.5282
0.5332 0.4536 0.4536 0.1229 0.3849 0.3782 0.3596 0.3417 0.1683 0.1689
0.1710 0.1894 0.2055 0.3125 0.3091 0.2317 0.2878 0.2804 0.2696 0.2632
0.2499 0.2427 0.2427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.54436692
Ewald energy TEWEN = 355608.53154962
-Hartree energ DENC = -405434.36558637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57808894
PAW double counting = 61731.33171805 -60110.21530811
entropy T*S EENTRO = -0.00192048
eigenvalues EBANDS = -2637.69302518
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.33948331 eV
energy without entropy = -414.33756282 energy(sigma->0) = -414.33884315
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4581
total energy-change (2. order) :-0.1026054E-03 (-0.2007019E-06)
number of electron 674.0000011 magnetization -0.0010828
augmentation part 200.1674082 magnetization 0.0022566
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.188063 electrons x Angstroem
Tr[quadrupol] -14319.337262
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001035 eV
added-field ion interaction 17.796870 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70214E-03 rms(broyden)= 0.70160E-03
rms(prec ) = 0.78863E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3843
15.4340 11.8543 4.9289 2.7252 1.7880 1.7880 2.1203 2.1203 1.4883 1.3406
1.3406 1.0178 1.0178 0.8878 0.8878 0.7436 0.7436 0.5207 0.5207 0.5644
0.5644 0.4933 0.4933 0.4162 0.3906 0.1227 0.3643 0.3440 0.1684 0.1696
0.1696 0.1895 0.2056 0.3210 0.3125 0.2230 0.3011 0.2910 0.2774 0.2675
0.2595 0.2483 0.2418 0.2430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.44817352
Ewald energy TEWEN = 355608.53154962
-Hartree energ DENC = -405434.64928516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57854596
PAW double counting = 61731.26675045 -60110.15015106
entropy T*S EENTRO = -0.00191971
eigenvalues EBANDS = -2637.31388284
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.33958591 eV
energy without entropy = -414.33766621 energy(sigma->0) = -414.33894601
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4782
total energy-change (2. order) :-0.1206291E-03 (-0.2027169E-06)
number of electron 674.0000011 magnetization 0.0018021
augmentation part 200.1672689 magnetization 0.0032723
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.187236 electrons x Angstroem
Tr[quadrupol] -14319.318684
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001026 eV
added-field ion interaction 17.160036 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52096E-03 rms(broyden)= 0.52024E-03
rms(prec ) = 0.60074E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2625
12.4831 7.1961 3.9979 2.4842 2.4842 2.1371 2.1371 1.6564 1.6564 1.3503
1.0453 0.9062 0.9062 0.8584 0.8584 0.7292 0.6140 0.5317 0.5317 0.5051
0.5051 0.1032 0.4003 0.1678 0.1716 0.1716 0.1899 0.3633 0.3596 0.2194
0.3192 0.3192 0.3069 0.2997 0.2770 0.2681 0.2552 0.2493 0.2412 0.2419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.81134771
Ewald energy TEWEN = 355608.53154962
-Hartree energ DENC = -405434.96374702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57924466
PAW double counting = 61731.25379946 -60110.13653758
entropy T*S EENTRO = -0.00192306
eigenvalues EBANDS = -2636.36407365
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.33970654 eV
energy without entropy = -414.33778348 energy(sigma->0) = -414.33906552
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6025
total energy-change (2. order) :-0.1556522E-03 (-0.2753158E-06)
number of electron 674.0000011 magnetization 0.0014378
augmentation part 200.1672844 magnetization 0.0018314
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.189050 electrons x Angstroem
Tr[quadrupol] -14318.813123
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001046 eV
added-field ion interaction 7.173233 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19563E-02 rms(broyden)= 0.19560E-02
rms(prec ) = 0.28840E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2583
12.4803 7.3142 4.1082 2.5964 2.5964 1.6805 1.6805 2.0709 2.0709 1.4974
0.8846 0.8846 1.0222 0.9063 0.9063 0.7291 0.5498 0.5498 0.6443 0.6171
0.0385 0.5029 0.5029 0.3807 0.3624 0.1667 0.1690 0.1719 0.1900 0.3427
0.3185 0.3185 0.2204 0.3042 0.2789 0.2773 0.2679 0.2558 0.2481 0.2411
0.2421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.82452558
Ewald energy TEWEN = 355608.53154962
-Hartree energ DENC = -405435.18816533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57952068
PAW double counting = 61731.25536772 -60110.13791235
entropy T*S EENTRO = -0.00192362
eigenvalues EBANDS = -2626.15345781
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.33986220 eV
energy without entropy = -414.33793858 energy(sigma->0) = -414.33922099
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3055
total energy-change (2. order) :-0.3678892E-04 (-0.3628820E-07)
number of electron 674.0000011 magnetization 0.0009550
augmentation part 200.1672808 magnetization 0.0013159
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.190039 electrons x Angstroem
Tr[quadrupol] -14318.553851
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001057 eV
added-field ion interaction 2.107696 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19564E-02 rms(broyden)= 0.19562E-02
rms(prec ) = 0.29256E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2456
12.4939 7.1476 4.2123 2.5579 2.5579 1.7706 1.7706 2.0501 2.0501 1.6294
1.0833 0.8863 0.8863 0.9470 0.9470 0.7569 0.5670 0.5670 0.0339 0.6644
0.6124 0.5146 0.5146 0.4052 0.1669 0.1696 0.1724 0.1900 0.3613 0.3544
0.2173 0.3260 0.3260 0.3070 0.3057 0.2386 0.2420 0.2485 0.2557 0.2622
0.2684 0.2770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.75897753
Ewald energy TEWEN = 355608.53154962
-Hartree energ DENC = -405435.16371126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57933481
PAW double counting = 61731.25787480 -60110.14034853
entropy T*S EENTRO = -0.00192482
eigenvalues EBANDS = -2621.11228446
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.33989898 eV
energy without entropy = -414.33797417 energy(sigma->0) = -414.33925738
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2272
total energy-change (2. order) :-0.1240702E-04 (-0.3555416E-08)
number of electron 674.0000011 magnetization 0.0015059
augmentation part 200.1672877 magnetization 0.0020102
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 0.190347 electrons x Angstroem
Tr[quadrupol] -14318.438383
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001060 eV
added-field ion interaction -0.160598 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18759E-02 rms(broyden)= 0.18757E-02
rms(prec ) = 0.28046E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2386
12.4949 7.2025 4.2168 2.5702 2.5702 1.7720 1.7720 2.1353 2.1353 1.7393
1.0835 1.0361 1.0361 0.8569 0.8569 0.7190 0.7190 0.5739 0.5739 0.6270
0.5984 0.0346 0.5331 0.4323 0.3817 0.3539 0.3539 0.1663 0.1678 0.1712
0.1898 0.1962 0.3250 0.2206 0.3103 0.3030 0.2945 0.2768 0.2680 0.2560
0.2507 0.2422 0.2435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.49067985
Ewald energy TEWEN = 355608.53154962
-Hartree energ DENC = -405435.14320312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57923013
PAW double counting = 61731.25508328 -60110.13760902
entropy T*S EENTRO = -0.00192510
eigenvalues EBANDS = -2618.86435035
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.33991139 eV
energy without entropy = -414.33798629 energy(sigma->0) = -414.33926969
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4299
total energy-change (2. order) :-0.5523048E-04 (-0.9892780E-07)
number of electron 674.0000011 magnetization -0.0012966
augmentation part 200.1671829 magnetization -0.0010733
DIPCOR: dipole corrections for dipol
direction 3 min pos 241,
dipolmoment 0.000000 0.000000 0.189124 electrons x Angstroem
Tr[quadrupol] -14318.383563
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001046 eV
added-field ion interaction -1.288119 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53929E-03 rms(broyden)= 0.53800E-03
rms(prec ) = 0.71602E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2388
12.5948 7.0746 4.3442 2.7483 2.7483 1.7848 1.7848 2.1793 2.1793 1.7032
1.1886 1.0090 1.0090 0.8642 0.8642 0.0090 0.7111 0.7111 0.7435 0.6603
0.5806 0.5806 0.5352 0.5352 0.4239 0.3767 0.1661 0.1678 0.1713 0.1928
0.1894 0.3516 0.3516 0.3291 0.2174 0.3122 0.3008 0.2819 0.2761 0.2417
0.2439 0.2543 0.2501 0.2663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.36317277
Ewald energy TEWEN = 355608.53154962
-Hartree energ DENC = -405435.16742882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57902475
PAW double counting = 61731.24052821 -60110.12318942
entropy T*S EENTRO = -0.00192616
eigenvalues EBANDS = -2617.71233088
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.33996662 eV
energy without entropy = -414.33804046 energy(sigma->0) = -414.33932457
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4717
total energy-change (2. order) :-0.1314593E-03 (-0.1106835E-06)
number of electron 674.0000011 magnetization -0.0033525
augmentation part 200.1671581 magnetization -0.0025842
DIPCOR: dipole corrections for dipol
direction 3 min pos 241,
dipolmoment 0.000000 0.000000 0.187829 electrons x Angstroem
Tr[quadrupol] -14318.391834
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001032 eV
added-field ion interaction -1.279301 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13480E-02 rms(broyden)= 0.13476E-02
rms(prec ) = 0.19721E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2031
11.9801 6.3435 5.0081 2.4179 2.4179 2.0551 1.6773 1.5782 1.2090 0.8215
0.8215 0.9163 0.9163 0.6668 0.6668 0.8197 0.6636 0.6359 0.6359 0.0062
0.4835 0.4316 0.3929 0.3929 0.1668 0.1710 0.1903 0.1926 0.3678 0.3545
0.3319 0.3043 0.3043 0.2298 0.2777 0.2661 0.2661 0.2449 0.2449 0.2513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.37200492
Ewald energy TEWEN = 355608.53154962
-Hartree energ DENC = -405435.28660697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57893712
PAW double counting = 61731.19119713 -60110.07385526
entropy T*S EENTRO = -0.00192695
eigenvalues EBANDS = -2617.60203099
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.34009808 eV
energy without entropy = -414.33817113 energy(sigma->0) = -414.33945576
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3375
total energy-change (2. order) :-0.6683205E-04 (-0.3872863E-07)
number of electron 674.0000011 magnetization -0.0025039
augmentation part 200.1671845 magnetization -0.0013602
DIPCOR: dipole corrections for dipol
direction 3 min pos 242,
dipolmoment 0.000000 0.000000 0.187251 electrons x Angstroem
Tr[quadrupol] -14318.423519
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001026 eV
added-field ion interaction -0.716676 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14099E-02 rms(broyden)= 0.14096E-02
rms(prec ) = 0.20788E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1984
11.9825 6.5019 5.0688 2.4378 2.4378 2.1133 1.6138 1.6138 1.2830 0.8376
0.8376 1.0171 0.9521 0.6592 0.6592 0.7987 0.0068 0.6570 0.6570 0.6043
0.6043 0.4916 0.4314 0.3973 0.1668 0.1710 0.1903 0.1942 0.3665 0.3479
0.3361 0.3085 0.3048 0.3015 0.2300 0.2786 0.2664 0.2664 0.2518 0.2451
0.2451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.93463569
Ewald energy TEWEN = 355608.53154962
-Hartree energ DENC = -405435.32303188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57877833
PAW double counting = 61731.16062596 -60110.04324667
entropy T*S EENTRO = -0.00192596
eigenvalues EBANDS = -2618.12818332
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.34016491 eV
energy without entropy = -414.33823895 energy(sigma->0) = -414.33952293
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2569
total energy-change (2. order) :-0.3688843E-04 (-0.1396850E-07)
number of electron 674.0000011 magnetization -0.0019063
augmentation part 200.1671926 magnetization -0.0009381
DIPCOR: dipole corrections for dipol
direction 3 min pos 242,
dipolmoment 0.000000 0.000000 0.186974 electrons x Angstroem
Tr[quadrupol] -14318.427487
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001023 eV
added-field ion interaction -0.715615 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10434E-02 rms(broyden)= 0.10431E-02
rms(prec ) = 0.15380E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2054
11.9803 6.6786 5.0836 2.4942 2.3600 2.3600 1.7534 1.7534 1.2087 1.2087
0.8856 0.8856 0.8960 0.7719 0.7719 0.6448 0.6448 0.0078 0.7029 0.6468
0.6468 0.5318 0.4382 0.4382 0.1709 0.1666 0.1895 0.1913 0.3808 0.3733
0.3549 0.3380 0.2300 0.3037 0.2968 0.2447 0.2447 0.2518 0.2676 0.2676
0.2825 0.2778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.93569963
Ewald energy TEWEN = 355608.53154962
-Hartree energ DENC = -405435.39000689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57893201
PAW double counting = 61731.17591644 -60110.05869710
entropy T*S EENTRO = -0.00192576
eigenvalues EBANDS = -2618.06230306
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.34020180 eV
energy without entropy = -414.33827604 energy(sigma->0) = -414.33955988
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3009
total energy-change (2. order) :-0.5619037E-04 (-0.3522281E-07)
number of electron 674.0000011 magnetization -0.0020019
augmentation part 200.1671908 magnetization -0.0012376
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 0.186416 electrons x Angstroem
Tr[quadrupol] -14318.460875
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001017 eV
added-field ion interaction -0.157282 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74048E-03 rms(broyden)= 0.73997E-03
rms(prec ) = 0.10879E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2048
11.9933 6.7098 5.0959 2.7301 2.4221 2.4221 1.6978 1.6978 1.3338 1.3338
0.9055 0.9055 0.8444 0.8444 0.8908 0.6333 0.6333 0.0081 0.6885 0.6803
0.6044 0.6044 0.4507 0.4507 0.3963 0.3963 0.1666 0.1709 0.1902 0.1940
0.3589 0.3589 0.3344 0.2297 0.3038 0.2998 0.2447 0.2447 0.2510 0.2667
0.2667 0.2789 0.2752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.49403950
Ewald energy TEWEN = 355608.53154962
-Hartree energ DENC = -405435.46749908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57903491
PAW double counting = 61731.17587391 -60110.05876272
entropy T*S EENTRO = -0.00192491
eigenvalues EBANDS = -2618.54320254
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.34025799 eV
energy without entropy = -414.33833308 energy(sigma->0) = -414.33961635
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2710
total energy-change (2. order) :-0.4185653E-04 (-0.2203847E-07)
number of electron 674.0000011 magnetization -0.0015534
augmentation part 200.1672041 magnetization -0.0008037
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 0.186038 electrons x Angstroem
Tr[quadrupol] -14318.492207
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001013 eV
added-field ion interaction 0.398108 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41346E-03 rms(broyden)= 0.41254E-03
rms(prec ) = 0.59844E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2163
11.9992 6.8762 5.3459 2.9768 2.5072 2.5072 1.6122 1.6122 1.6934 1.4009
0.8347 0.8347 0.9381 0.9381 0.8800 0.6240 0.6240 0.7476 0.0083 0.6753
0.5933 0.5933 0.5455 0.5455 0.4198 0.4036 0.1708 0.1666 0.1900 0.1945
0.3594 0.3594 0.3473 0.3316 0.2302 0.3040 0.2977 0.2448 0.2448 0.2508
0.2667 0.2667 0.2790 0.2746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.04943270
Ewald energy TEWEN = 355608.53154962
-Hartree energ DENC = -405435.50716442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57906080
PAW double counting = 61731.14968800 -60110.03250894
entropy T*S EENTRO = -0.00192460
eigenvalues EBANDS = -2619.05906632
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.34029985 eV
energy without entropy = -414.33837525 energy(sigma->0) = -414.33965832
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2719
total energy-change (2. order) :-0.2100552E-04 (-0.2313918E-07)
number of electron 674.0000011 magnetization 0.0002875
augmentation part 200.1672070 magnetization 0.0008622
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.185701 electrons x Angstroem
Tr[quadrupol] -14318.550800
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001009 eV
added-field ion interaction 1.505511 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26018E-03 rms(broyden)= 0.25874E-03
rms(prec ) = 0.37261E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1327
11.2482 4.9881 2.9461 2.9461 2.5583 2.0776 1.6772 1.5395 1.5395 1.0186
1.0186 0.8804 0.8804 0.8156 0.0109 0.7141 0.7015 0.6387 0.6080 0.5420
0.4817 0.4399 0.1704 0.1665 0.3920 0.3920 0.2002 0.3565 0.3473 0.3362
0.3249 0.2311 0.2983 0.2435 0.2443 0.2507 0.2682 0.2682 0.2681 0.2775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.15684000
Ewald energy TEWEN = 355608.53154962
-Hartree energ DENC = -405435.54339124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57909851
PAW double counting = 61731.12426039 -60110.00696957
entropy T*S EENTRO = -0.00192467
eigenvalues EBANDS = -2620.13041720
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.34032085 eV
energy without entropy = -414.33839619 energy(sigma->0) = -414.33967930
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2628
total energy-change (2. order) :-0.7288720E-05 (-0.1724019E-07)
number of electron 674.0000011 magnetization 0.0002875
augmentation part 200.1672070 magnetization 0.0008622
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.185416 electrons x Angstroem
Tr[quadrupol] -14318.580619
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001006 eV
added-field ion interaction 2.056422 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.70775394
Ewald energy TEWEN = 355608.53154962
-Hartree energ DENC = -405435.57484873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.57918476
PAW double counting = 61731.12019847 -60110.00281586
entropy T*S EENTRO = -0.00192512
eigenvalues EBANDS = -2620.65005853
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.34032814 eV
energy without entropy = -414.33840302 energy(sigma->0) = -414.33968644
--------------------------------------------------------------------------------------------------------
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 -74.0320 2 -74.0253 3 -74.0281 4 -74.0255 5 -74.0201
6 -74.0101 7 -74.0177 8 -74.0221 9 -74.0275 10 -74.0234
11 -74.0326 12 -74.0147 13 -74.0286 14 -74.0284 15 -74.0292
16 -74.0247 17 -74.5496 18 -74.5478 19 -74.5391 20 -74.5269
21 -74.5414 22 -74.5345 23 -74.5251 24 -74.5478 25 -74.5283
26 -74.5342 27 -74.5284 28 -74.5327 29 -74.5557 30 -74.5479
31 -74.5390 32 -74.5360 33 -74.5222 34 -74.4975 35 -74.5394
36 -74.5342 37 -74.5270 38 -74.5253 39 -74.5335 40 -74.5328
41 -74.5129 42 -74.5102 43 -74.5095 44 -74.5158 45 -74.5019
46 -74.5310 47 -74.5752 48 -74.5197 49 -73.9794 50 -74.0119
51 -73.9794 52 -74.0215 53 -74.1819 54 -73.9924 55 -73.9938
56 -74.0214 57 -74.0208 58 -74.0025 59 -74.0100 60 -74.0219
61 -74.0255 62 -74.0306 63 -73.9997 64 -74.0248 65 -38.0376
66 -38.9474 67 -38.7238 68 -40.4688 69 -76.2356 70 -76.5872
71 -76.1646 72 -75.6148 73 -94.6764
E-fermi : -0.3557 XC(G=0): -5.1186 alpha+bet : -5.3808
Fermi energy: -0.3556741904
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.3268 1.00000
2 -20.9934 1.00000
3 -19.8595 1.00000
4 -19.2271 1.00000
5 -11.9576 1.00000
6 -9.9737 1.00000
7 -8.9111 1.00000
8 -8.6049 1.00000
9 -8.2383 1.00000
10 -8.1361 1.00000
11 -8.1355 1.00000
12 -8.1328 1.00000
13 -8.1315 1.00000
14 -8.1282 1.00000
15 -8.1201 1.00000
16 -7.5100 1.00000
17 -7.4531 1.00000
18 -7.2075 1.00000
19 -7.2036 1.00000
20 -7.1996 1.00000
21 -7.1288 1.00000
22 -7.0716 1.00000
23 -7.0589 1.00000
24 -7.0586 1.00000
25 -7.0506 1.00000
26 -7.0433 1.00000
27 -7.0410 1.00000
28 -7.0383 1.00000
29 -7.0372 1.00000
30 -6.9656 1.00000
31 -6.8051 1.00000
32 -6.5985 1.00000
33 -6.5971 1.00000
34 -6.5956 1.00000
35 -6.3202 1.00000
36 -6.2947 1.00000
37 -6.2941 1.00000
38 -6.2928 1.00000
39 -6.2913 1.00000
40 -6.2896 1.00000
41 -6.2888 1.00000
42 -6.2868 1.00000
43 -6.2847 1.00000
44 -6.2841 1.00000
45 -6.2839 1.00000
46 -6.2833 1.00000
47 -6.2787 1.00000
48 -6.2771 1.00000
49 -6.2739 1.00000
50 -6.1950 1.00000
51 -6.1889 1.00000
52 -6.1846 1.00000
53 -6.1389 1.00000
54 -6.1356 1.00000
55 -6.1305 1.00000
56 -6.1274 1.00000
57 -6.1250 1.00000
58 -6.1234 1.00000
59 -6.0031 1.00000
60 -5.9351 1.00000
61 -5.9307 1.00000
62 -5.9262 1.00000
63 -5.9238 1.00000
64 -5.9180 1.00000
65 -5.8136 1.00000
66 -5.8100 1.00000
67 -5.8071 1.00000
68 -5.8063 1.00000
69 -5.8013 1.00000
70 -5.8008 1.00000
71 -5.7285 1.00000
72 -5.4640 1.00000
73 -5.4584 1.00000
74 -5.4560 1.00000
75 -5.4535 1.00000
76 -5.4519 1.00000
77 -5.4487 1.00000
78 -5.3741 1.00000
79 -5.3615 1.00000
80 -5.3451 1.00000
81 -5.3158 1.00000
82 -5.3005 1.00000
83 -5.2974 1.00000
84 -5.2960 1.00000
85 -5.2937 1.00000
86 -5.2906 1.00000
87 -5.2593 1.00000
88 -5.2585 1.00000
89 -5.2548 1.00000
90 -5.2518 1.00000
91 -5.2481 1.00000
92 -5.2404 1.00000
93 -5.0545 1.00000
94 -4.8668 1.00000
95 -4.8527 1.00000
96 -4.8502 1.00000
97 -4.8421 1.00000
98 -4.8400 1.00000
99 -4.8356 1.00000
100 -4.7941 1.00000
101 -4.7923 1.00000
102 -4.7879 1.00000
103 -4.7870 1.00000
104 -4.7840 1.00000
105 -4.7833 1.00000
106 -4.7808 1.00000
107 -4.7798 1.00000
108 -4.7794 1.00000
109 -4.7774 1.00000
110 -4.7756 1.00000
111 -4.7460 1.00000
112 -4.6669 1.00000
113 -4.6485 1.00000
114 -4.6482 1.00000
115 -4.6455 1.00000
116 -4.6419 1.00000
117 -4.6379 1.00000
118 -4.4181 1.00000
119 -4.3787 1.00000
120 -4.3643 1.00000
121 -4.3577 1.00000
122 -4.3541 1.00000
123 -4.3508 1.00000
124 -4.3468 1.00000
125 -4.3460 1.00000
126 -4.3360 1.00000
127 -4.2684 1.00000
128 -4.2627 1.00000
129 -4.2532 1.00000
130 -4.2262 1.00000
131 -4.2167 1.00000
132 -4.2047 1.00000
133 -4.1962 1.00000
134 -4.1929 1.00000
135 -4.1912 1.00000
136 -4.1866 1.00000
137 -4.1039 1.00000
138 -4.0525 1.00000
139 -4.0464 1.00000
140 -4.0443 1.00000
141 -4.0406 1.00000
142 -4.0394 1.00000
143 -4.0344 1.00000
144 -4.0332 1.00000
145 -4.0295 1.00000
146 -3.9572 1.00000
147 -3.9205 1.00000
148 -3.9197 1.00000
149 -3.8676 1.00000
150 -3.8191 1.00000
151 -3.8156 1.00000
152 -3.8144 1.00000
153 -3.8103 1.00000
154 -3.8033 1.00000
155 -3.7874 1.00000
156 -3.7650 1.00000
157 -3.7348 1.00000
158 -3.7265 1.00000
159 -3.7255 1.00000
160 -3.5673 1.00000
161 -3.5636 1.00000
162 -3.5625 1.00000
163 -3.5585 1.00000
164 -3.5558 1.00000
165 -3.5502 1.00000
166 -3.4635 1.00000
167 -3.4619 1.00000
168 -3.4535 1.00000
169 -3.4480 1.00000
170 -3.4465 1.00000
171 -3.4427 1.00000
172 -3.4390 1.00000
173 -3.4168 1.00000
174 -3.3871 1.00000
175 -3.3817 1.00000
176 -3.3788 1.00000
177 -3.3749 1.00000
178 -3.3732 1.00000
179 -3.3696 1.00000
180 -3.3673 1.00000
181 -3.3664 1.00000
182 -3.3650 1.00000
183 -3.3639 1.00000
184 -3.3615 1.00000
185 -3.3584 1.00000
186 -3.3573 1.00000
187 -3.3533 1.00000
188 -3.3522 1.00000
189 -3.3481 1.00000
190 -3.3469 1.00000
191 -3.3449 1.00000
192 -3.3392 1.00000
193 -3.3177 1.00000
194 -3.2377 1.00000
195 -3.2277 1.00000
196 -3.2236 1.00000
197 -3.2204 1.00000
198 -3.2150 1.00000
199 -3.2031 1.00000
200 -3.1711 1.00000
201 -3.1662 1.00000
202 -3.1569 1.00000
203 -3.1539 1.00000
204 -3.1492 1.00000
205 -3.1301 1.00000
206 -3.0990 1.00000
207 -3.0801 1.00000
208 -3.0699 1.00000
209 -3.0640 1.00000
210 -3.0506 1.00000
211 -3.0448 1.00000
212 -3.0363 1.00000
213 -3.0288 1.00000
214 -3.0104 1.00000
215 -2.8048 1.00000
216 -2.6654 1.00000
217 -2.6635 1.00000
218 -2.6608 1.00000
219 -2.6579 1.00000
220 -2.6539 1.00000
221 -2.6533 1.00000
222 -2.5921 1.00000
223 -2.5911 1.00000
224 -2.5878 1.00000
225 -2.5825 1.00000
226 -2.5809 1.00000
227 -2.5748 1.00000
228 -2.5425 1.00000
229 -2.5400 1.00000
230 -2.5342 1.00000
231 -2.4804 1.00000
232 -2.4671 1.00000
233 -2.4571 1.00000
234 -2.3941 1.00000
235 -2.3908 1.00000
236 -2.3865 1.00000
237 -2.3847 1.00000
238 -2.3808 1.00000
239 -2.3788 1.00000
240 -2.3757 1.00000
241 -2.3355 1.00000
242 -2.2953 1.00000
243 -2.2894 1.00000
244 -2.2853 1.00000
245 -2.2789 1.00000
246 -2.1749 1.00000
247 -2.0213 1.00000
248 -2.0062 1.00000
249 -2.0035 1.00000
250 -1.9963 1.00000
251 -1.9928 1.00000
252 -1.9907 1.00000
253 -1.9875 1.00000
254 -1.9521 1.00000
255 -1.9315 1.00000
256 -1.9185 1.00000
257 -1.9146 1.00000
258 -1.9097 1.00000
259 -1.9027 1.00000
260 -1.9023 1.00000
261 -1.8960 1.00000
262 -1.8772 1.00000
263 -1.8753 1.00000
264 -1.8716 1.00000
265 -1.8691 1.00000
266 -1.8670 1.00000
267 -1.8552 1.00000
268 -1.7207 1.00000
269 -1.7046 1.00000
270 -1.7026 1.00000
271 -1.6941 1.00000
272 -1.6867 1.00000
273 -1.6815 1.00000
274 -1.6665 1.00000
275 -1.6304 1.00000
276 -1.6250 1.00000
277 -1.6216 1.00000
278 -1.6000 1.00000
279 -1.5912 1.00000
280 -1.5845 1.00000
281 -1.5769 1.00000
282 -1.5732 1.00000
283 -1.5585 1.00000
284 -1.5563 1.00000
285 -1.5501 1.00000
286 -1.5492 1.00000
287 -1.4343 1.00000
288 -1.4221 1.00000
289 -1.4211 1.00000
290 -1.4181 1.00000
291 -1.4123 1.00000
292 -1.4115 1.00000
293 -1.3948 1.00000
294 -1.3730 1.00000
295 -1.3133 1.00000
296 -1.3049 1.00000
297 -1.2973 1.00000
298 -1.1417 1.00000
299 -1.1106 1.00000
300 -1.0826 1.00000
301 -0.9091 1.00000
302 -0.9044 1.00000
303 -0.8979 1.00000
304 -0.8935 1.00000
305 -0.8904 1.00000
306 -0.8846 1.00000
307 -0.8352 1.00000
308 -0.8321 1.00000
309 -0.7474 1.00000
310 -0.7232 1.00000
311 -0.6934 1.00000
312 -0.6891 1.00000
313 -0.6873 1.00000
314 -0.6741 1.00000
315 -0.6162 1.00000
316 -0.5782 1.00000
317 -0.5729 1.00000
318 -0.5147 1.00003
319 -0.4922 1.00039
320 -0.4869 1.00065
321 -0.4817 1.00106
322 -0.3860 0.92314
323 -0.3710 0.74616
324 -0.3332 0.15873
325 -0.3257 0.08059
326 -0.3224 0.05307
327 -0.3145 0.00399
328 -0.3140 0.00177
329 -0.3129 -0.00278
330 -0.3121 -0.00612
331 -0.3081 -0.01945
332 -0.3072 -0.02178
333 -0.3057 -0.02505
334 -0.3020 -0.03120
335 -0.2906 -0.03466
336 -0.2644 -0.01349
337 -0.2635 -0.01284
338 -0.2591 -0.00993
339 -0.1272 -0.00000
340 -0.1235 -0.00000
341 -0.0830 -0.00000
342 -0.0809 -0.00000
343 -0.0795 -0.00000
344 -0.0781 -0.00000
345 -0.0759 -0.00000
346 -0.0683 -0.00000
347 -0.0615 -0.00000
348 -0.0584 -0.00000
349 -0.0537 -0.00000
350 -0.0529 -0.00000
351 -0.0488 -0.00000
352 -0.0469 -0.00000
353 0.0578 -0.00000
354 0.2208 -0.00000
355 0.2214 -0.00000
356 0.2255 -0.00000
357 0.2460 -0.00000
358 0.2471 -0.00000
359 0.2533 -0.00000
360 0.3481 -0.00000
361 0.5640 -0.00000
362 0.5902 -0.00000
363 0.6572 -0.00000
364 1.6992 0.00000
365 1.7016 0.00000
366 1.7055 0.00000
367 1.7063 0.00000
368 1.7073 0.00000
369 1.7078 0.00000
370 1.8263 0.00000
371 1.8579 0.00000
372 2.0349 0.00000
373 2.0364 0.00000
374 2.0466 0.00000
375 2.0508 0.00000
376 2.0564 0.00000
377 2.0693 0.00000
378 2.1386 0.00000
379 2.2227 0.00000
380 2.2279 0.00000
381 2.2392 0.00000
382 2.2476 0.00000
383 2.2491 0.00000
384 2.3229 0.00000
385 2.3718 0.00000
386 2.3793 0.00000
387 2.3972 0.00000
388 2.6898 0.00000
389 2.7212 0.00000
390 2.7256 0.00000
391 2.8047 0.00000
392 3.1334 0.00000
393 3.3355 0.00000
394 3.3591 0.00000
395 3.3661 0.00000
396 3.3911 0.00000
397 3.4633 0.00000
398 3.6730 0.00000
399 4.2192 0.00000
400 4.3538 0.00000
401 4.3707 0.00000
402 4.3883 0.00000
403 4.4279 0.00000
404 4.7071 0.00000
405 5.0181 0.00000
406 5.1164 0.00000
407 5.1484 0.00000
408 5.1870 0.00000
409 5.2162 0.00000
410 5.2668 0.00000
411 5.2922 0.00000
412 5.3785 0.00000
413 5.5266 0.00000
414 5.6377 0.00000
415 5.6564 0.00000
416 5.6778 0.00000
417 5.7318 0.00000
418 5.7606 0.00000
419 5.8017 0.00000
420 5.8965 0.00000
421 6.0183 0.00000
422 6.1668 0.00000
423 6.2050 0.00000
424 6.2440 0.00000
425 6.2710 0.00000
426 6.2991 0.00000
427 6.4085 0.00000
428 6.4365 0.00000
429 6.5388 0.00000
430 6.6142 0.00000
431 6.6559 0.00000
432 6.7475 0.00000
433 6.7869 0.00000
434 6.8787 0.00000
435 6.9116 0.00000
436 6.9293 0.00000
437 7.0062 0.00000
438 7.0246 0.00000
439 7.0293 0.00000
440 7.1048 0.00000
441 7.1510 0.00000
442 7.1729 0.00000
443 7.2509 0.00000
444 7.3539 0.00000
445 7.4031 0.00000
446 7.4266 0.00000
447 10.6007 0.00000
448 10.7819 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -23.3268 1.00000
2 -20.9932 1.00000
3 -19.8594 1.00000
4 -19.2270 1.00000
5 -11.9576 1.00000
6 -9.7301 1.00000
7 -9.0526 1.00000
8 -8.9056 1.00000
9 -8.4396 1.00000
10 -8.4362 1.00000
11 -8.3731 1.00000
12 -8.2243 1.00000
13 -7.7317 1.00000
14 -7.5496 1.00000
15 -7.5474 1.00000
16 -7.4200 1.00000
17 -7.2994 1.00000
18 -7.2299 1.00000
19 -7.2153 1.00000
20 -7.2101 1.00000
21 -7.1996 1.00000
22 -7.0412 1.00000
23 -7.0307 1.00000
24 -7.0092 1.00000
25 -6.9731 1.00000
26 -6.8824 1.00000
27 -6.8741 1.00000
28 -6.8450 1.00000
29 -6.8154 1.00000
30 -6.8082 1.00000
31 -6.8055 1.00000
32 -6.7043 1.00000
33 -6.6965 1.00000
34 -6.6574 1.00000
35 -6.5925 1.00000
36 -6.5914 1.00000
37 -6.5689 1.00000
38 -6.4856 1.00000
39 -6.4728 1.00000
40 -6.4720 1.00000
41 -6.4486 1.00000
42 -6.4448 1.00000
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soft charge-density along one line, spin component 1
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soft charge-density along one line, spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.86117
E6 (eV) : -20.0317
E8 (eV) : -17.8295
% E8 : 47.09
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 391213.67558390535.91468************ -337.94524 -290.17533 97.32393
Hartree401364.49490400842.31614************ -244.94251 -197.45097 88.47941
E(xc) -2990.64357 -2991.22138 -3009.02403 -0.36950 -0.41947 0.05193
Local ************************810750.38713 574.30028 484.29397 -184.16957
n-local 308.29060 304.63262 252.57460 -0.67320 0.41317 2.02877
augment 3337.05727 3338.98142 3447.60331 0.71944 -0.81628 -0.75015
Kinetic 9865.64343 9874.50419 10138.24774 12.02500 3.76940 -5.24979
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.79070 -39.74119 -26.62129 0.02986 0.04086 0.05695
-------------------------------------------------------------------------------------
Total -66.29903 -60.47974 -5.77460 3.14415 -0.34463 -2.22852
in kB -34.34668 -31.33195 -2.99157 1.62885 -0.17854 -1.15450
external pressure = -22.89 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
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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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0.271E+00 0.235E+00 0.288E+04 -.256E+00 -.225E+00 -.288E+04 -.835E-02 -.622E-02 -.111E+01 -.830E-03 0.183E-03 -.423E-02
0.102E+00 0.356E+00 0.288E+04 -.936E-01 -.338E+00 -.288E+04 -.794E-02 -.153E-01 -.108E+01 -.819E-03 0.132E-03 -.361E-02
0.191E+00 0.130E+00 0.288E+04 -.213E+00 -.126E+00 -.288E+04 0.231E-01 -.423E-02 -.111E+01 -.682E-03 0.155E-04 -.353E-02
0.298E+00 -.133E+01 0.107E+04 -.290E+00 0.134E+01 -.107E+04 -.976E-02 -.167E-01 -.337E+00 0.185E-04 -.385E-03 -.130E-01
-.184E+01 0.383E+00 0.107E+04 0.185E+01 -.365E+00 -.107E+04 -.750E-02 -.273E-01 -.349E+00 0.131E-02 -.679E-04 -.128E-01
-.205E+01 -.201E+01 0.107E+04 0.202E+01 0.204E+01 -.107E+04 0.224E-01 -.250E-01 -.337E+00 0.472E-03 0.642E-03 -.126E-01
0.247E+01 0.794E+00 0.107E+04 -.245E+01 -.781E+00 -.107E+04 -.110E-01 -.175E-01 -.299E+00 -.494E-03 -.561E-03 -.134E-01
-.209E+00 0.623E+00 0.106E+04 0.191E+00 -.608E+00 -.106E+04 0.166E-01 -.177E-01 -.307E+00 -.611E-03 -.204E-03 -.128E-01
0.168E+01 0.278E+01 0.107E+04 -.167E+01 -.278E+01 -.107E+04 -.619E-03 -.114E-01 -.300E+00 -.122E-02 -.181E-03 -.131E-01
0.318E+00 -.150E+01 0.107E+04 -.311E+00 0.153E+01 -.107E+04 0.157E-02 -.195E-01 -.329E+00 -.496E-04 0.789E-03 -.126E-01
0.124E+00 0.154E+01 0.107E+04 -.625E-01 -.153E+01 -.107E+04 -.444E-01 -.149E-01 -.348E+00 0.772E-03 0.846E-04 -.128E-01
-.192E+01 0.260E+00 0.107E+04 0.187E+01 -.207E+00 -.107E+04 0.241E-01 -.477E-01 -.342E+00 0.346E-03 0.515E-03 -.132E-01
-.185E+00 -.411E+01 0.107E+04 0.197E+00 0.412E+01 -.107E+04 -.309E-01 -.244E-01 -.272E+00 -.494E-04 0.866E-03 -.132E-01
0.139E+01 0.127E+01 0.107E+04 -.140E+01 -.127E+01 -.107E+04 0.129E-02 0.105E-02 -.282E+00 -.117E-02 -.413E-04 -.137E-01
0.196E+01 -.349E+01 0.107E+04 -.195E+01 0.348E+01 -.107E+04 0.661E-02 -.134E-01 -.267E+00 -.444E-03 -.113E-03 -.137E-01
-.214E+01 0.274E+01 0.107E+04 0.214E+01 -.273E+01 -.107E+04 -.254E-02 -.148E-01 -.348E+00 0.130E-02 -.336E-03 -.131E-01
-.474E-01 0.762E+00 0.107E+04 0.387E-01 -.774E+00 -.107E+04 0.510E-02 0.455E-03 -.355E+00 -.340E-04 -.712E-03 -.132E-01
0.323E+00 0.383E+01 0.107E+04 -.381E+00 -.381E+01 -.107E+04 0.406E-01 -.151E-01 -.333E+00 -.854E-03 -.578E-03 -.134E-01
-.312E-01 -.115E+01 0.106E+04 0.472E-01 0.104E+01 -.106E+04 -.112E-01 0.593E-01 -.377E+00 0.694E-03 0.283E-03 -.131E-01
0.877E+01 0.183E+02 -.753E+03 -.871E+01 -.182E+02 0.753E+03 -.311E-01 -.985E-01 0.322E+00 -.119E-02 -.637E-03 -.140E-01
0.160E+02 -.374E+01 -.751E+03 -.159E+02 0.373E+01 0.751E+03 -.818E-01 0.280E-02 0.273E+00 -.909E-03 -.460E-03 -.146E-01
0.978E+01 0.105E+02 -.768E+03 -.977E+01 -.105E+02 0.768E+03 -.414E-01 -.662E-01 0.437E+00 -.592E-03 -.607E-03 -.146E-01
0.226E+01 -.273E+01 -.764E+03 -.227E+01 0.268E+01 0.763E+03 -.876E-03 0.488E-01 0.493E+00 -.288E-03 -.379E-03 -.144E-01
0.286E+01 0.128E+02 -.768E+03 -.281E+01 -.127E+02 0.768E+03 -.342E-01 -.210E-01 0.479E+00 -.857E-03 -.715E-03 -.140E-01
-.407E+01 -.674E+01 -.774E+03 0.405E+01 0.673E+01 0.773E+03 0.205E-01 0.669E-02 0.494E+00 -.456E-03 -.137E-04 -.139E-01
0.243E+01 0.492E+01 -.773E+03 -.244E+01 -.494E+01 0.773E+03 0.966E-02 0.150E-01 0.488E+00 -.750E-03 -.209E-03 -.141E-01
0.703E+01 -.696E+01 -.767E+03 -.699E+01 0.698E+01 0.767E+03 -.329E-01 -.631E-02 0.474E+00 -.650E-03 -.283E-03 -.145E-01
-.155E+02 -.636E+01 -.751E+03 0.155E+02 0.631E+01 0.751E+03 0.614E-01 0.239E-01 0.487E+00 0.876E-03 0.651E-03 -.134E-01
-.827E+01 0.149E+02 -.744E+03 0.830E+01 -.148E+02 0.744E+03 0.567E-02 -.528E-01 0.608E+00 0.522E-03 0.307E-04 -.135E-01
-.274E+01 -.677E+01 -.740E+03 0.267E+01 0.680E+01 0.740E+03 0.781E-01 -.353E-01 0.214E+00 0.336E-03 0.604E-03 -.137E-01
-.969E+01 0.625E+01 -.766E+03 0.964E+01 -.624E+01 0.766E+03 0.247E-01 0.148E-01 0.501E+00 0.127E-02 0.558E-04 -.141E-01
-.673E+01 -.170E+02 -.760E+03 0.673E+01 0.170E+02 0.759E+03 0.160E-01 0.763E-01 0.446E+00 0.556E-03 0.848E-03 -.137E-01
-.230E+01 -.233E+01 -.772E+03 0.226E+01 0.234E+01 0.772E+03 0.376E-01 -.116E-01 0.520E+00 0.808E-03 0.470E-03 -.144E-01
0.374E+01 -.203E+02 -.766E+03 -.373E+01 0.200E+02 0.766E+03 0.709E-02 0.215E+00 0.245E+00 0.549E-03 0.674E-03 -.144E-01
-.311E+01 0.561E+01 -.768E+03 0.311E+01 -.557E+01 0.768E+03 -.931E-02 -.482E-01 0.518E+00 0.804E-03 -.449E-04 -.142E-01
0.118E+02 0.641E+02 -.245E+04 -.115E+02 -.645E+02 0.245E+04 -.319E+00 0.407E+00 0.863E+00 0.363E-03 0.510E-04 -.447E-02
0.265E+02 0.606E+02 -.260E+04 -.265E+02 -.607E+02 0.260E+04 -.626E-02 0.139E+00 0.105E+01 -.671E-03 -.470E-03 -.512E-02
0.745E+02 0.660E+02 -.252E+04 -.750E+02 -.672E+02 0.252E+04 0.482E+00 0.101E+01 0.207E+01 -.544E-03 -.779E-03 -.531E-02
-.767E+01 0.722E+02 -.258E+04 0.767E+01 -.722E+02 0.257E+04 -.515E-02 0.468E-01 0.815E+00 0.320E-04 0.159E-03 -.457E-02
0.181E+02 -.901E+02 -.244E+04 -.176E+02 0.911E+02 0.244E+04 -.598E+00 -.114E+01 0.228E+01 0.608E-03 0.170E-03 -.470E-02
0.145E+02 -.290E+02 -.260E+04 -.146E+02 0.292E+02 0.260E+04 0.113E+00 -.191E+00 0.994E+00 0.171E-03 0.308E-03 -.500E-02
0.584E+02 -.284E+02 -.257E+04 -.590E+02 0.286E+02 0.257E+04 0.547E+00 -.195E+00 0.140E+01 -.865E-03 -.254E-03 -.532E-02
0.844E+01 0.330E+01 -.263E+04 -.848E+01 -.327E+01 0.263E+04 0.372E-01 -.495E-02 0.101E+01 -.884E-03 -.211E-03 -.519E-02
0.104E+02 0.167E+02 -.263E+04 -.104E+02 -.167E+02 0.263E+04 0.356E-01 0.100E+00 0.103E+01 0.159E-05 -.334E-03 -.569E-02
-.556E+01 0.152E+02 -.261E+04 0.545E+01 -.152E+02 0.261E+04 0.102E+00 0.131E-01 0.107E+01 -.300E-03 -.200E-03 -.556E-02
-.293E+02 0.209E+02 -.261E+04 0.294E+02 -.209E+02 0.261E+04 -.415E-01 0.207E-01 0.102E+01 0.634E-03 0.342E-03 -.526E-02
-.809E+02 0.257E+02 -.252E+04 0.809E+02 -.258E+02 0.252E+04 -.541E-01 0.111E+00 0.737E+00 0.462E-03 0.518E-03 -.467E-02
-.170E+02 -.322E+02 -.262E+04 0.170E+02 0.321E+02 0.262E+04 0.789E-02 0.616E-01 0.102E+01 -.260E-03 -.159E-03 -.545E-02
-.450E+02 -.828E+02 -.248E+04 0.452E+02 0.824E+02 0.248E+04 -.309E+00 0.240E+00 -.319E+00 0.766E-03 0.467E-03 -.483E-02
-.613E+01 -.602E+02 -.260E+04 0.629E+01 0.603E+02 0.260E+04 -.157E+00 -.163E+00 0.102E+01 0.968E-03 0.322E-03 -.526E-02
-.421E+02 -.315E+02 -.260E+04 0.421E+02 0.315E+02 0.260E+04 -.724E-02 -.158E-01 0.104E+01 -.533E-03 0.615E-04 -.522E-02
-.292E+01 0.345E+02 -.254E+03 0.410E+01 -.348E+02 0.256E+03 0.630E+00 0.258E+00 0.204E+01 0.252E-05 0.383E-04 0.306E-03
-.224E+02 -.213E+02 -.243E+03 0.228E+02 0.211E+02 0.241E+03 -.545E+00 -.472E+00 0.399E+01 0.323E-04 0.601E-06 0.257E-03
-.174E+02 0.352E+02 -.298E+03 0.203E+02 -.379E+02 0.300E+03 -.429E+01 0.314E+01 -.182E+01 0.123E-03 -.667E-04 0.363E-03
-.274E+01 -.946E+02 -.336E+03 0.503E+01 0.103E+03 0.339E+03 -.247E+01 -.773E+01 -.306E+01 0.650E-04 0.802E-04 0.382E-03
-.139E+03 -.249E+03 -.165E+04 0.145E+03 0.281E+03 0.165E+04 -.359E+01 -.274E+02 0.192E+01 0.568E-04 -.644E-04 0.180E-02
0.185E+03 -.194E+02 -.183E+04 -.220E+03 -.128E+01 0.182E+04 0.358E+02 0.200E+02 0.137E+02 0.124E-03 -.202E-03 0.211E-02
-.218E+03 0.216E+03 -.169E+04 0.243E+03 -.231E+03 0.170E+04 -.289E+02 0.142E+02 -.116E+02 0.291E-04 0.152E-03 0.186E-02
0.265E+03 0.523E+02 -.173E+04 -.307E+03 -.489E+02 0.173E+04 0.409E+02 -.620E+01 0.106E+01 0.253E-03 -.212E-04 0.207E-02
-.760E+02 0.638E+02 -.186E+04 0.760E+02 -.586E+02 0.188E+04 0.458E+00 -.514E+01 -.160E+02 0.453E-04 0.539E-04 0.190E-02
-----------------------------------------------------------------------------------------------
-.379E+02 0.911E+01 0.903E+01 0.341E-12 -.426E-13 0.568E-11 0.379E+02 -.911E+01 -.846E+01 0.699E-03 -.563E-04 -.563E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.98663 6.35755 0.05052 -0.004044 0.003893 -0.115673
9.60092 8.75814 0.04992 0.004434 0.006073 -0.124839
8.21545 6.35734 0.05153 0.007779 0.006479 -0.093976
6.82961 8.75834 0.05109 0.002027 0.006812 -0.096742
12.37224 3.95674 0.05097 -0.000530 -0.001279 -0.103658
10.98672 1.55682 0.05009 0.005188 0.005374 -0.116187
9.60146 3.95692 0.05022 0.005610 0.005224 -0.115932
2.67115 1.55639 0.04970 -0.006197 0.012699 -0.136130
15.14434 8.75827 0.05160 0.003348 0.006824 -0.085051
13.75810 6.35754 0.05109 -0.004254 0.006197 -0.105371
12.37220 8.75787 0.05116 -0.005548 0.005732 -0.103218
5.44336 6.35736 0.05060 0.003815 0.001313 -0.108345
8.21540 1.55653 0.05031 0.003266 0.004379 -0.116138
6.82954 3.95679 0.05175 0.006109 0.004185 -0.084711
5.44337 1.55650 0.05127 -0.000059 0.002105 -0.097135
4.05727 3.95671 0.05122 -0.000071 -0.001006 -0.100264
12.37245 7.15693 2.33148 -0.001549 -0.006789 0.050448
10.98666 4.75659 2.33178 0.004045 -0.009361 0.049946
9.60065 7.15816 2.33187 -0.006940 0.010614 0.064665
13.76060 4.75704 2.33286 0.012165 -0.005357 0.045880
10.98610 9.55708 2.33203 -0.002003 -0.003438 0.063040
4.05802 2.35700 2.33248 0.006728 -0.004192 0.056670
8.21572 9.55728 2.33038 0.008494 0.014798 0.009039
12.37450 2.35679 2.33204 0.017899 -0.009425 0.067094
8.21304 4.75815 2.33361 -0.021487 0.005601 0.087040
6.82764 7.15543 2.33383 -0.019375 -0.018287 0.093584
5.44249 4.75748 2.33620 -0.009462 -0.003537 0.083810
15.14533 7.15429 2.33412 0.015939 -0.029406 0.084227
9.60086 2.35642 2.33123 0.005247 -0.007360 0.044919
13.75819 9.55677 2.33190 -0.003678 -0.012833 0.061506
6.82711 2.35697 2.33284 -0.018613 0.003847 0.073242
16.53037 9.55400 2.33403 0.005604 -0.049679 0.107003
5.44467 3.15269 4.59513 0.025544 -0.008727 0.025328
4.05865 5.54933 4.59297 -0.045705 -0.013581 -0.064817
2.67373 3.15164 4.58700 -0.030664 -0.018870 0.018423
12.37015 5.54709 4.57995 -0.013919 -0.004160 0.048662
6.83181 0.75181 4.58247 0.010614 0.010598 0.075737
10.98505 7.94904 4.58290 -0.003422 -0.004335 0.057071
4.05566 0.74905 4.58122 0.003432 -0.002985 0.053224
13.75720 7.95240 4.58085 0.002750 0.016331 0.067373
9.59920 5.54578 4.58454 0.007474 -0.023480 0.085239
8.21610 3.15178 4.58343 0.035401 -0.014163 0.084860
6.82597 5.55200 4.59807 0.006009 -0.004463 0.037405
10.98466 3.14844 4.58433 -0.024539 0.021878 0.107636
8.21343 7.95120 4.58188 0.014122 0.020689 0.052703
1.28187 0.75047 4.57942 -0.000179 -0.001331 0.060305
5.44294 7.94220 4.59748 0.020105 -0.079240 0.193440
9.60100 0.75272 4.58136 -0.009501 -0.002523 0.077023
6.84676 3.92675 6.89430 -0.013266 -0.032729 0.015151
5.44191 1.52914 6.88077 0.012413 0.051803 0.014668
4.04236 3.92215 6.88228 -0.056759 -0.121872 -0.295274
8.21483 1.53949 6.89836 -0.008969 0.026063 0.048313
5.43643 6.34703 6.90201 -0.071674 -0.192975 -0.003084
15.13443 8.75543 6.87975 0.003277 -0.005290 0.034572
13.73385 6.35008 6.86856 -0.033738 0.002481 -0.107461
12.36660 8.74368 6.88418 0.001168 0.026321 -0.014404
2.66655 1.53361 6.88134 0.010303 0.018031 0.010482
12.36295 3.93937 6.88279 -0.006759 0.000036 0.012069
10.98649 1.54041 6.88666 -0.024345 0.013360 -0.021249
9.60154 3.93665 6.91169 -0.044759 -0.018688 0.130778
9.59980 8.73924 6.88529 -0.008322 0.000925 -0.024814
8.23137 6.34756 6.88768 -0.068141 -0.163952 0.318827
6.83594 8.75024 6.88310 0.003480 -0.004023 0.004036
10.98358 6.34161 6.88738 -0.004749 -0.015591 -0.025893
8.47235 3.28248 9.30654 1.741012 -0.041417 3.284328
8.16063 5.48538 8.90639 -0.124364 -0.661390 1.848853
5.61795 4.88726 9.44960 -1.376642 0.484372 0.076655
5.07942 6.30661 9.42432 -0.181246 1.015108 0.553615
8.02238 5.41749 10.01046 2.114068 4.453994 -3.509850
4.79513 5.45207 9.08538 1.283574 -0.728100 -0.367256
8.88696 3.38241 10.58511 -3.214511 -1.263839 -3.498153
6.21734 4.55887 10.85961 -0.438134 -2.793441 1.188796
7.69181 4.45352 11.11544 0.495679 0.108976 0.007937
-----------------------------------------------------------------------------------
total drift: -0.000120 -0.000010 0.006651
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -452.2015025488 eV
energy without entropy= -452.1995774306 energy(sigma->0) = -452.20086084
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.376 0.216 7.203 7.794
2 0.376 0.216 7.203 7.794
3 0.376 0.216 7.203 7.794
4 0.376 0.216 7.203 7.794
5 0.376 0.215 7.204 7.795
6 0.376 0.215 7.205 7.796
7 0.376 0.215 7.204 7.795
8 0.375 0.216 7.204 7.794
9 0.376 0.216 7.203 7.794
10 0.376 0.216 7.203 7.794
11 0.376 0.216 7.202 7.794
12 0.376 0.215 7.203 7.794
13 0.376 0.215 7.203 7.794
14 0.376 0.215 7.203 7.794
15 0.376 0.216 7.202 7.794
16 0.376 0.215 7.203 7.794
17 0.367 0.276 7.197 7.840
18 0.367 0.276 7.197 7.839
19 0.367 0.275 7.198 7.840
20 0.366 0.275 7.200 7.841
21 0.367 0.276 7.198 7.840
22 0.366 0.275 7.199 7.840
23 0.366 0.275 7.200 7.842
24 0.366 0.276 7.197 7.839
25 0.366 0.275 7.199 7.840
26 0.366 0.275 7.198 7.839
27 0.366 0.275 7.199 7.839
28 0.366 0.275 7.199 7.840
29 0.367 0.276 7.196 7.838
30 0.367 0.276 7.197 7.840
31 0.366 0.275 7.198 7.839
32 0.366 0.275 7.199 7.840
33 0.365 0.273 7.197 7.835
34 0.365 0.273 7.201 7.839
35 0.366 0.274 7.195 7.835
36 0.366 0.274 7.197 7.837
37 0.365 0.273 7.198 7.836
38 0.365 0.273 7.198 7.836
39 0.366 0.273 7.197 7.836
40 0.366 0.274 7.197 7.837
41 0.365 0.272 7.200 7.837
42 0.365 0.272 7.199 7.836
43 0.366 0.273 7.198 7.837
44 0.365 0.273 7.199 7.837
45 0.366 0.272 7.203 7.841
46 0.366 0.274 7.197 7.837
47 0.367 0.275 7.189 7.831
48 0.366 0.273 7.199 7.837
49 0.372 0.214 7.218 7.804
50 0.375 0.214 7.203 7.793
51 0.364 0.207 7.221 7.792
52 0.375 0.216 7.201 7.792
53 0.357 0.224 7.192 7.774
54 0.375 0.214 7.207 7.795
55 0.373 0.211 7.213 7.797
56 0.376 0.215 7.201 7.792
57 0.375 0.215 7.201 7.792
58 0.375 0.214 7.204 7.793
59 0.375 0.214 7.202 7.791
60 0.373 0.217 7.203 7.793
61 0.376 0.215 7.201 7.792
62 0.383 0.225 7.208 7.816
63 0.375 0.214 7.205 7.793
64 0.375 0.215 7.201 7.792
65 0.788 0.224 0.102 1.114
66 0.958 0.521 0.237 1.716
67 1.068 0.671 0.314 2.052
68 1.196 0.666 0.371 2.233
69 0.146 0.651 0.000 0.798
70 0.150 0.633 0.000 0.783
71 0.157 0.606 0.000 0.763
72 0.154 0.628 0.000 0.782
73 0.517 0.669 0.108 1.294
--------------------------------------------------
tot 28.83 20.94 462.00 511.77
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): 6036.906
User time (sec): 4730.190
System time (sec): 1306.717
Elapsed time (sec): 6039.310
Maximum memory used (kb): 206156.
Average memory used (kb): N/A
Minor page faults: 591843
Major page faults: 9
Voluntary context switches: 3182