./iterations/neb0_image04_iter2_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.16 11:30:09
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- 10 2.77 11 2.77 3 2.77 7 2.77 2 2.77 5 2.77 17 2.77 18 2.77
19 2.77
2 0.410 0.912 0.002- 15 2.77 11 2.77 8 2.77 4 2.77 1 2.77 3 2.77 23 2.77 21 2.77
19 2.77
3 0.410 0.662 0.002- 1 2.77 14 2.77 7 2.77 2 2.77 12 2.77 4 2.77 19 2.77 25 2.77
26 2.77
4 0.160 0.912 0.002- 8 2.77 6 2.77 2 2.77 9 2.77 3 2.77 12 2.77 23 2.77 32 2.77
26 2.77
5 0.910 0.412 0.002- 6 2.77 7 2.77 8 2.77 16 2.77 1 2.77 10 2.77 18 2.77 24 2.77
20 2.77
6 0.910 0.162 0.002- 8 2.77 5 2.77 4 2.77 9 2.77 13 2.77 7 2.77 24 2.77 29 2.77
32 2.77
7 0.660 0.412 0.002- 5 2.77 14 2.77 3 2.77 6 2.77 1 2.77 13 2.77 18 2.77 29 2.77
25 2.77
8 0.160 0.162 0.002- 4 2.77 6 2.77 5 2.77 2 2.77 16 2.77 15 2.77 23 2.77 24 2.77
22 2.77
9 0.910 0.912 0.002- 13 2.77 6 2.77 4 2.77 12 2.77 11 2.77 10 2.77 32 2.77 30 2.77
28 2.77
10 0.910 0.662 0.002- 1 2.77 11 2.77 12 2.77 16 2.77 5 2.77 9 2.77 17 2.77 28 2.77
20 2.77
11 0.660 0.912 0.002- 2 2.77 15 2.77 1 2.77 13 2.77 10 2.77 9 2.77 30 2.77 21 2.77
17 2.77
12 0.160 0.662 0.002- 10 2.77 9 2.77 3 2.77 16 2.77 14 2.77 4 2.77 26 2.77 28 2.77
27 2.77
13 0.660 0.162 0.002- 9 2.77 6 2.77 14 2.77 11 2.77 7 2.77 15 2.77 29 2.77 30 2.77
31 2.77
14 0.410 0.412 0.002- 7 2.77 3 2.77 13 2.77 15 2.77 12 2.77 16 2.77 25 2.77 31 2.77
27 2.77
15 0.410 0.162 0.002- 2 2.77 11 2.77 16 2.77 8 2.77 14 2.77 13 2.77 31 2.77 22 2.77
21 2.77
16 0.160 0.412 0.002- 8 2.77 15 2.77 5 2.77 10 2.77 12 2.77 14 2.77 22 2.77 20 2.77
27 2.77
17 0.743 0.745 0.080- 40 2.76 38 2.77 36 2.77 30 2.77 20 2.77 19 2.77 18 2.77 21 2.77
28 2.77 1 2.77 10 2.77 11 2.77
18 0.743 0.495 0.080- 36 2.76 41 2.77 29 2.77 24 2.77 17 2.77 19 2.77 25 2.77 20 2.77
7 2.77 5 2.77 1 2.77 44 2.77
19 0.493 0.745 0.080- 38 2.76 45 2.77 21 2.77 23 2.77 17 2.77 18 2.77 25 2.77 26 2.77
3 2.77 1 2.77 2 2.77 41 2.77
20 0.993 0.495 0.080- 36 2.76 28 2.77 27 2.77 22 2.77 17 2.77 24 2.77 18 2.77 16 2.77
10 2.77 5 2.77 35 2.77 34 2.78
21 0.493 0.995 0.080- 39 2.76 37 2.77 19 2.77 23 2.77 17 2.77 30 2.77 31 2.77 22 2.77
38 2.77 2 2.77 11 2.77 15 2.77
22 0.243 0.245 0.080- 35 2.77 39 2.77 31 2.77 20 2.77 27 2.77 24 2.77 21 2.77 23 2.77
16 2.77 15 2.77 8 2.77 33 2.78
23 0.243 0.995 0.080- 39 2.76 46 2.76 45 2.77 21 2.77 19 2.77 24 2.77 32 2.77 22 2.77
26 2.77 4 2.77 2 2.77 8 2.77
24 0.993 0.245 0.080- 44 2.76 46 2.77 35 2.77 22 2.77 18 2.77 23 2.77 20 2.77 29 2.77
32 2.77 5 2.77 6 2.77 8 2.77
25 0.493 0.495 0.080- 41 2.76 42 2.77 26 2.77 27 2.77 31 2.77 29 2.77 19 2.77 18 2.77
14 2.77 3 2.77 7 2.77 43 2.78
26 0.243 0.745 0.080- 45 2.76 27 2.77 28 2.77 25 2.77 32 2.77 19 2.77 47 2.77 23 2.77
12 2.77 3 2.77 4 2.77 43 2.78
27 0.243 0.495 0.080- 28 2.77 20 2.77 26 2.77 25 2.77 22 2.77 31 2.77 16 2.77 12 2.77
14 2.77 43 2.78 34 2.78 33 2.78
28 0.993 0.745 0.080- 40 2.76 47 2.77 27 2.77 20 2.77 26 2.77 32 2.77 17 2.77 30 2.77
10 2.77 12 2.77 9 2.77 34 2.79
29 0.743 0.245 0.080- 44 2.76 48 2.77 42 2.77 18 2.77 31 2.77 25 2.77 30 2.77 24 2.77
32 2.77 13 2.77 7 2.77 6 2.77
30 0.743 0.995 0.080- 37 2.76 48 2.76 40 2.77 32 2.77 17 2.77 21 2.77 29 2.77 31 2.77
28 2.77 11 2.77 9 2.77 13 2.77
31 0.493 0.245 0.080- 42 2.77 37 2.77 22 2.77 25 2.77 27 2.77 21 2.77 29 2.77 30 2.77
15 2.77 14 2.77 13 2.77 33 2.78
32 0.993 0.995 0.080- 46 2.76 48 2.76 26 2.77 28 2.77 30 2.77 23 2.77 29 2.77 24 2.77
9 2.77 4 2.77 6 2.77 47 2.78
33 0.327 0.328 0.158- 43 2.77 34 2.77 42 2.77 35 2.77 37 2.77 39 2.78 31 2.78 22 2.78
27 2.78 49 2.80 51 2.80 50 2.81
34 0.077 0.578 0.158- 43 2.76 47 2.76 33 2.77 35 2.77 40 2.78 27 2.78 36 2.78 20 2.78
28 2.79 55 2.79 53 2.80 51 2.81
35 0.077 0.328 0.158- 22 2.77 24 2.77 36 2.77 33 2.77 39 2.77 34 2.77 20 2.77 44 2.77
46 2.78 51 2.80 58 2.80 57 2.81
36 0.827 0.578 0.158- 18 2.76 20 2.76 35 2.77 17 2.77 44 2.77 41 2.77 38 2.77 40 2.78
34 2.78 55 2.79 64 2.81 58 2.81
37 0.577 0.078 0.158- 30 2.76 21 2.77 31 2.77 40 2.77 48 2.77 42 2.77 33 2.77 39 2.78
38 2.78 50 2.80 52 2.80 56 2.81
38 0.577 0.828 0.158- 19 2.76 17 2.77 40 2.77 21 2.77 45 2.77 36 2.77 41 2.77 39 2.77
37 2.78 56 2.80 61 2.80 64 2.81
39 0.326 0.078 0.158- 23 2.76 21 2.76 22 2.77 35 2.77 45 2.77 38 2.77 46 2.77 37 2.78
33 2.78 50 2.80 57 2.80 61 2.81
40 0.826 0.828 0.158- 17 2.76 28 2.76 30 2.77 37 2.77 38 2.77 47 2.77 48 2.77 34 2.78
36 2.78 54 2.80 55 2.80 56 2.81
41 0.577 0.578 0.158- 25 2.76 18 2.77 42 2.77 36 2.77 44 2.77 19 2.77 38 2.77 45 2.77
43 2.77 62 2.80 64 2.81 60 2.82
42 0.576 0.328 0.158- 41 2.77 31 2.77 29 2.77 33 2.77 25 2.77 44 2.77 37 2.77 43 2.77
48 2.77 49 2.80 60 2.81 52 2.82
43 0.326 0.578 0.158- 34 2.76 47 2.77 33 2.77 45 2.77 42 2.77 41 2.77 27 2.78 25 2.78
26 2.78 62 2.81 49 2.81 53 2.81
44 0.827 0.328 0.158- 29 2.76 24 2.76 48 2.77 46 2.77 36 2.77 42 2.77 41 2.77 18 2.77
35 2.77 58 2.80 60 2.81 59 2.81
45 0.326 0.828 0.158- 26 2.76 19 2.77 43 2.77 23 2.77 47 2.77 39 2.77 38 2.77 41 2.77
46 2.77 63 2.80 61 2.80 62 2.81
46 0.076 0.078 0.158- 32 2.76 23 2.76 48 2.77 44 2.77 24 2.77 39 2.77 45 2.77 47 2.77
35 2.78 57 2.80 63 2.81 59 2.81
47 0.077 0.827 0.158- 34 2.76 43 2.77 28 2.77 45 2.77 40 2.77 26 2.77 46 2.77 48 2.78
32 2.78 54 2.80 63 2.80 53 2.81
48 0.827 0.078 0.158- 32 2.76 30 2.76 44 2.77 46 2.77 29 2.77 37 2.77 42 2.77 40 2.77
47 2.78 54 2.80 52 2.81 59 2.81
49 0.413 0.409 0.237- 52 2.76 60 2.76 50 2.78 62 2.79 42 2.80 33 2.80 51 2.80 53 2.81
43 2.81
50 0.411 0.159 0.237- 56 2.76 61 2.76 52 2.77 57 2.78 51 2.78 49 2.78 39 2.80 37 2.80
33 2.81
51 0.160 0.409 0.237- 57 2.76 58 2.77 50 2.78 35 2.80 55 2.80 53 2.80 49 2.80 33 2.80
34 2.81
52 0.661 0.160 0.237- 54 2.75 49 2.76 56 2.77 59 2.77 50 2.77 60 2.78 37 2.80 48 2.81
42 2.82
53 0.159 0.662 0.238- 68 2.51 63 2.77 54 2.77 55 2.79 62 2.80 51 2.80 34 2.80 49 2.81
47 2.81 43 2.81
54 0.909 0.912 0.237- 52 2.75 59 2.76 56 2.77 53 2.77 55 2.78 63 2.79 40 2.80 48 2.80
47 2.80
55 0.908 0.661 0.237- 64 2.75 56 2.76 58 2.77 54 2.78 36 2.79 53 2.79 34 2.79 51 2.80
40 2.80
56 0.660 0.910 0.237- 50 2.76 55 2.76 61 2.77 54 2.77 52 2.77 64 2.77 38 2.80 40 2.81
37 2.81
57 0.160 0.159 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 2.75 59 2.76 64 2.77 51 2.77 55 2.77 57 2.78 44 2.80 35 2.80
36 2.81
59 0.910 0.160 0.237- 54 2.76 58 2.76 60 2.77 57 2.77 63 2.77 52 2.77 48 2.81 46 2.81
44 2.81
60 0.661 0.410 0.237- 65 2.67 58 2.75 49 2.76 59 2.77 64 2.77 62 2.77 52 2.78 44 2.81
42 2.81 41 2.82
61 0.410 0.910 0.237- 62 2.76 50 2.76 63 2.76 56 2.77 57 2.77 64 2.77 38 2.80 45 2.80
39 2.81
62 0.412 0.661 0.237- 66 2.40 64 2.75 61 2.76 60 2.77 63 2.78 49 2.79 53 2.80 41 2.80
43 2.81 45 2.81
63 0.161 0.911 0.237- 57 2.75 61 2.76 59 2.77 53 2.77 62 2.78 54 2.79 45 2.80 47 2.80
46 2.81
64 0.660 0.660 0.237- 62 2.75 55 2.75 60 2.77 58 2.77 61 2.77 56 2.77 41 2.81 36 2.81
38 2.81
65 0.593 0.340 0.317- 71 1.52 66 2.24 60 2.67
66 0.448 0.570 0.314- 69 0.91 65 2.24 62 2.40
67 0.244 0.519 0.324- 70 0.88 68 1.37 72 1.58
68 0.137 0.654 0.323- 70 0.86 67 1.37 53 2.51
69 0.447 0.539 0.343- 66 0.91
70 0.156 0.572 0.316- 68 0.86 67 0.88
71 0.607 0.380 0.366- 65 1.52
72 0.348 0.486 0.366- 73 1.23 67 1.58
73 0.465 0.453 0.379- 72 1.23
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)
0.659621470 0.661902710 0.002158930
0.409621080 0.911903350 0.002158540
0.409622240 0.661901930 0.002159700
0.159621270 0.911903860 0.002159080
0.909621260 0.411901200 0.002159070
0.909622050 0.161902380 0.002158660
0.659622190 0.411902340 0.002158620
0.159620640 0.161901950 0.002158110
0.909621010 0.911903570 0.002159520
0.909620690 0.661902400 0.002159300
0.659620370 0.911902500 0.002159410
0.159621090 0.661902490 0.002158950
0.659622530 0.161901600 0.002158700
0.409622760 0.411901970 0.002159700
0.409621270 0.161901840 0.002159400
0.159621090 0.411901500 0.002159320
0.742954710 0.745232230 0.080072240
0.742954210 0.495232160 0.080071900
0.492953400 0.745234440 0.080072690
0.992957950 0.495235200 0.080073700
0.492953600 0.995232340 0.080072590
0.242954480 0.245235500 0.080073010
0.242954900 0.995233120 0.080070850
0.992955630 0.245235390 0.080072530
0.492948820 0.495234630 0.080074370
0.242952450 0.745228420 0.080074030
0.242950150 0.495236040 0.080076140
0.992959320 0.745225760 0.080074500
0.742951730 0.245234700 0.080071780
0.742954590 0.995231740 0.080072340
0.492950140 0.245235160 0.080073580
0.992957490 0.995224530 0.080073800
0.326660330 0.328131800 0.158260090
0.077015400 0.577909900 0.158413560
0.076736030 0.328039240 0.157902830
0.826568270 0.577512120 0.157672520
0.576717920 0.078020760 0.157740680
0.576570840 0.827692430 0.157772950
0.326467910 0.077819550 0.157723910
0.826416550 0.828001760 0.157697800
0.576612320 0.577568050 0.157774180
0.576410240 0.328175870 0.157820000
0.326175690 0.578051160 0.158388340
0.826682880 0.327559030 0.157756290
0.326489060 0.827798560 0.157751370
0.076235440 0.077918660 0.157638610
0.076712600 0.827406930 0.158072540
0.826577240 0.078171860 0.157681190
0.412561660 0.408986320 0.237346580
0.411084760 0.158744890 0.236936780
0.159975860 0.408806770 0.237423740
0.660743160 0.159646340 0.237176390
0.159136270 0.661820050 0.237820130
0.908632270 0.911835760 0.236824340
0.907815330 0.661109580 0.236675690
0.659792330 0.910407810 0.237092110
0.160343830 0.159343460 0.236948150
0.909528810 0.410069820 0.237004000
0.910386830 0.160260790 0.237213390
0.661289130 0.410095060 0.237414370
0.410439100 0.910035890 0.237111510
0.411931970 0.660747850 0.237353110
0.160634150 0.911225020 0.236983510
0.660191720 0.660256750 0.237211880
0.593416610 0.339550230 0.317254400
0.448071840 0.570202430 0.314415380
0.244119260 0.519069970 0.324145680
0.136615030 0.654247790 0.323487540
0.446603160 0.539018390 0.343344820
0.156437250 0.571644540 0.315511960
0.606506450 0.379645970 0.366115850
0.348156090 0.486141990 0.365838810
0.465495990 0.453469330 0.379349350
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)
0.65962147 0.66190271 0.00215893
0.40962108 0.91190335 0.00215854
0.40962224 0.66190193 0.00215970
0.15962127 0.91190386 0.00215908
0.90962126 0.41190120 0.00215907
0.90962205 0.16190238 0.00215866
0.65962219 0.41190234 0.00215862
0.15962064 0.16190195 0.00215811
0.90962101 0.91190357 0.00215952
0.90962069 0.66190240 0.00215930
0.65962037 0.91190250 0.00215941
0.15962109 0.66190249 0.00215895
0.65962253 0.16190160 0.00215870
0.40962276 0.41190197 0.00215970
0.40962127 0.16190184 0.00215940
0.15962109 0.41190150 0.00215932
0.74295471 0.74523223 0.08007224
0.74295421 0.49523216 0.08007190
0.49295340 0.74523444 0.08007269
0.99295795 0.49523520 0.08007370
0.49295360 0.99523234 0.08007259
0.24295448 0.24523550 0.08007301
0.24295490 0.99523312 0.08007085
0.99295563 0.24523539 0.08007253
0.49294882 0.49523463 0.08007437
0.24295245 0.74522842 0.08007403
0.24295015 0.49523604 0.08007614
0.99295932 0.74522576 0.08007450
0.74295173 0.24523470 0.08007178
0.74295459 0.99523174 0.08007234
0.49295014 0.24523516 0.08007358
0.99295749 0.99522453 0.08007380
0.32666033 0.32813180 0.15826009
0.07701540 0.57790990 0.15841356
0.07673603 0.32803924 0.15790283
0.82656827 0.57751212 0.15767252
0.57671792 0.07802076 0.15774068
0.57657084 0.82769243 0.15777295
0.32646791 0.07781955 0.15772391
0.82641655 0.82800176 0.15769780
0.57661232 0.57756805 0.15777418
0.57641024 0.32817587 0.15782000
0.32617569 0.57805116 0.15838834
0.82668288 0.32755903 0.15775629
0.32648906 0.82779856 0.15775137
0.07623544 0.07791866 0.15763861
0.07671260 0.82740693 0.15807254
0.82657724 0.07817186 0.15768119
0.41256166 0.40898632 0.23734658
0.41108476 0.15874489 0.23693678
0.15997586 0.40880677 0.23742374
0.66074316 0.15964634 0.23717639
0.15913627 0.66182005 0.23782013
0.90863227 0.91183576 0.23682434
0.90781533 0.66110958 0.23667569
0.65979233 0.91040781 0.23709211
0.16034383 0.15934346 0.23694815
0.90952881 0.41006982 0.23700400
0.91038683 0.16026079 0.23721339
0.66128913 0.41009506 0.23741437
0.41043910 0.91003589 0.23711151
0.41193197 0.66074785 0.23735311
0.16063415 0.91122502 0.23698351
0.66019172 0.66025675 0.23721188
0.59341661 0.33955023 0.31725440
0.44807184 0.57020243 0.31441538
0.24411926 0.51906997 0.32414568
0.13661503 0.65424779 0.32348754
0.44660316 0.53901839 0.34334482
0.15643725 0.57164454 0.31551196
0.60650645 0.37964597 0.36611585
0.34815609 0.48614199 0.36583881
0.46549599 0.45346933 0.37934935
position of ions in cartesian coordinates (Angst):
10.98238031 6.35528282 0.06272213
9.59651709 8.75567302 0.06271079
8.21065984 6.35527534 0.06274450
6.82479734 8.75567791 0.06272648
12.36823206 3.95488428 0.06272619
10.98238513 1.55451156 0.06271428
9.59652401 3.95489522 0.06271312
2.66719306 1.55450743 0.06269830
15.13996690 8.75567513 0.06273927
13.75409463 6.35527985 0.06273287
12.36822919 8.75566486 0.06273607
5.43892552 6.35528071 0.06272271
8.21066144 1.55450407 0.06271544
6.82480360 3.95489167 0.06274450
5.43892412 1.55450638 0.06273578
4.05305779 3.95488716 0.06273346
12.36822045 7.15537423 2.32629175
10.98235228 4.75498951 2.32628187
9.59649349 7.15539545 2.32630482
13.75413528 4.75501870 2.32633417
10.98234630 9.55575933 2.32630192
4.05306219 2.35463753 2.32631412
8.21064036 9.55576682 2.32625137
12.36824838 2.35463647 2.32630018
8.21058153 4.75501322 2.32635363
6.82472490 7.15533764 2.32634375
5.43887941 4.75502676 2.32640505
15.13996037 7.15531210 2.32635741
9.59647663 2.35462985 2.32627839
13.75407863 9.55575357 2.32629466
6.82473687 2.35463426 2.32633068
16.52579550 9.55568434 2.32633707
5.44063188 3.15056935 4.59783742
4.05747596 5.54882282 4.60229610
2.66923337 3.14968063 4.58745816
12.36548765 5.54500352 4.58076710
6.82651727 0.74911915 4.58274731
10.98065324 7.94711882 4.58368483
4.05090536 0.74718723 4.58226010
13.75238208 7.95008886 4.58150154
9.59456139 5.54554053 4.58372057
8.20982814 3.15099249 4.58505175
6.82067393 5.55017913 4.60156340
10.98115613 3.14506988 4.58320082
8.20861019 7.94813783 4.58305788
1.27715272 0.74813883 4.57978193
5.43719290 7.94437758 4.59238864
9.59751987 0.75056994 4.58101898
6.84122413 3.92689695 6.89549076
5.43764930 1.52419481 6.88358508
4.03983561 3.92517300 6.89773244
8.21058384 1.53285011 6.89054633
5.43309336 6.35448916 6.90924853
15.12862894 8.75502405 6.88031843
13.72968383 6.34766756 6.87599979
12.36184995 8.74131354 6.88809779
2.66102814 1.52994200 6.88391541
12.35705492 3.93730022 6.88553798
10.98176410 1.53874978 6.89162127
9.60498664 3.93754256 6.89746022
9.59523423 8.73774253 6.88866141
8.22987000 6.34419439 6.89568047
6.83226392 8.74916001 6.88494270
10.97957832 6.33947908 6.89157740
8.46142922 3.26020382 9.21700571
8.12861517 5.47481927 9.13452533
5.58396339 4.98386910 9.41721402
5.14142622 6.28178383 9.39809347
7.93946493 5.17540458 9.97499536
4.90328627 5.48866574 9.16638363
8.82882364 3.64518452 10.63654872
6.55487461 4.66770991 10.62850003
7.67469098 4.35400218 11.02101382
--------------------------------------------------------------------------------------------------------
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 4585 (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 : 9040
total energy-change (2. order) : 0.4281132E+04 (-0.2543561E+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 233,
dipolmoment 0.000000 0.000000 -0.000354 electrons x Angstroem
Tr[quadrupol] -14376.727589
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.010879 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66321710
Ewald energy TEWEN = 356657.78046576
-Hartree energ DENC = -407066.37626461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.51113329
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00388840
eigenvalues EBANDS = 2443.75468837
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4281.13190855 eV
energy without entropy = 4281.13579694 energy(sigma->0) = 4281.13320468
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11032
total energy-change (2. order) :-0.4368352E+04 (-0.3968949E+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 233,
dipolmoment 0.000000 0.000000 -0.000354 electrons x Angstroem
Tr[quadrupol] -14376.727589
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.010879 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66321710
Ewald energy TEWEN = 356657.78046576
-Hartree energ DENC = -407066.37626461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.51113329
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00314314
eigenvalues EBANDS = -1924.59848294
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.22051751 eV
energy without entropy = -87.21737437 energy(sigma->0) = -87.21946980
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10248
total energy-change (2. order) :-0.3285769E+03 (-0.3068537E+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 233,
dipolmoment 0.000000 0.000000 -0.000354 electrons x Angstroem
Tr[quadrupol] -14376.727589
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.010879 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66321710
Ewald energy TEWEN = 356657.78046576
-Hartree energ DENC = -407066.37626461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.51113329
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00494026
eigenvalues EBANDS = -2253.18343231
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.79738348 eV
energy without entropy = -415.80232374 energy(sigma->0) = -415.79903024
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10744
total energy-change (2. order) :-0.8720100E+01 (-0.8624738E+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 233,
dipolmoment 0.000000 0.000000 -0.000354 electrons x Angstroem
Tr[quadrupol] -14376.727589
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.010879 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66321710
Ewald energy TEWEN = 356657.78046576
-Hartree energ DENC = -407066.37626461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.51113329
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00649672
eigenvalues EBANDS = -2261.90508850
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -424.51748321 eV
energy without entropy = -424.52397993 energy(sigma->0) = -424.51964878
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11160
total energy-change (2. order) :-0.3009215E+00 (-0.3001717E+00)
number of electron 674.0000010 magnetization 69.8520494
augmentation part 188.7534178 magnetization 54.0031060
DIPCOR: dipole corrections for dipol
direction 3 min pos 233,
dipolmoment 0.000000 0.000000 -0.000354 electrons x Angstroem
Tr[quadrupol] -14376.727589
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.010879 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11707E+02 rms(broyden)= 0.11706E+02
rms(prec ) = 0.11773E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66321710
Ewald energy TEWEN = 356657.78046576
-Hartree energ DENC = -407066.37626461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.51113329
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00692364
eigenvalues EBANDS = -2262.20643689
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -424.81840468 eV
energy without entropy = -424.82532832 energy(sigma->0) = -424.82071256
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9687
total energy-change (2. order) : 0.4711652E+02 (-0.1093596E+02)
number of electron 674.0000011 magnetization 66.9280326
augmentation part 200.1191708 magnetization 51.1279380
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.891551 electrons x Angstroem
Tr[quadrupol] -14365.171611
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.023254 eV
added-field ion interaction 4.557779 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81894E+01 rms(broyden)= 0.81879E+01
rms(prec ) = 0.88915E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9500
0.9500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.18686205
Ewald energy TEWEN = 356657.78046576
-Hartree energ DENC = -406293.86739842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 382.86030497
PAW double counting = 53429.97237858 -51722.60285779
entropy T*S EENTRO = -0.00864443
eigenvalues EBANDS = -2908.97363108
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.70188705 eV
energy without entropy = -377.69324262 energy(sigma->0) = -377.69900557
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12850
total energy-change (2. order) :-0.7456132E+03 (-0.8578063E+02)
number of electron 674.0000009 magnetization 65.1767757
augmentation part 177.6992839 magnetization 54.1203319
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -9.243053 electrons x Angstroem
Tr[quadrupol] -14372.302585
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -2.499421 eV
added-field ion interaction -405.765066 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17386E+02 rms(broyden)= 0.17385E+02
rms(prec ) = 0.23869E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6304
1.1190 0.1418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 945.38785084
Ewald energy TEWEN = 356657.78046576
-Hartree energ DENC = -407217.66908255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.03644304
PAW double counting = 58728.54164657 -57054.54427823
entropy T*S EENTRO = -0.00931713
eigenvalues EBANDS = -2274.78948645
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1123.31512486 eV
energy without entropy = -1123.30580772 energy(sigma->0) = -1123.31201915
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9932
total energy-change (2. order) : 0.5949222E+03 (-0.1534137E+02)
number of electron 674.0000011 magnetization 62.3257257
augmentation part 193.0923661 magnetization 48.7434393
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 1.489051 electrons x Angstroem
Tr[quadrupol] -14377.244445
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.064868 eV
added-field ion interaction 52.040169 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10462E+02 rms(broyden)= 0.10462E+02
rms(prec ) = 0.11774E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6570
1.4911 0.2969 0.1829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1405.62763931
Ewald energy TEWEN = 356657.78046576
-Hartree energ DENC = -406927.43473715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.75585853
PAW double counting = 61496.08573687 -59849.35954626
entropy T*S EENTRO = -0.00996286
eigenvalues EBANDS = -2403.78899552
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -528.39290801 eV
energy without entropy = -528.38294515 energy(sigma->0) = -528.38958705
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10141
total energy-change (2. order) : 0.8493061E+02 (-0.9094641E+01)
number of electron 674.0000011 magnetization 59.8347431
augmentation part 198.8193467 magnetization 46.0693823
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -1.035809 electrons x Angstroem
Tr[quadrupol] -14350.513694
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.031388 eV
added-field ion interaction -45.471466 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73793E+01 rms(broyden)= 0.73791E+01
rms(prec ) = 0.10252E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7397
1.8296 0.5956 0.4059 0.1277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1308.14948340
Ewald energy TEWEN = 356657.78046576
-Hartree energ DENC = -406107.38124778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.70900381
PAW double counting = 65397.96827319 -63783.29149446
entropy T*S EENTRO = 0.00221975
eigenvalues EBANDS = -3014.34963829
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.46230131 eV
energy without entropy = -443.46452105 energy(sigma->0) = -443.46304122
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10361
total energy-change (2. order) : 0.5830942E+02 (-0.4899897E+01)
number of electron 674.0000011 magnetization 57.9966554
augmentation part 199.5884007 magnetization 45.0587840
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -3.496772 electrons x Angstroem
Tr[quadrupol] -14393.756736
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.357720 eV
added-field ion interaction -174.372616 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43538E+01 rms(broyden)= 0.43538E+01
rms(prec ) = 0.64988E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6995
1.7857 0.6207 0.6207 0.3379 0.1324
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1178.92200189
Ewald energy TEWEN = 356657.78046576
-Hartree energ DENC = -407079.59137731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 379.33249863
PAW double counting = 66571.45563464 -64951.41564889
entropy T*S EENTRO = 0.00979790
eigenvalues EBANDS = -1860.59688426
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.15287833 eV
energy without entropy = -385.16267623 energy(sigma->0) = -385.15614429
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10414
total energy-change (2. order) : 0.1908750E+02 (-0.2213118E+01)
number of electron 674.0000011 magnetization 56.3373189
augmentation part 200.8942548 magnetization 40.6983468
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -2.048191 electrons x Angstroem
Tr[quadrupol] -14407.258297
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.122730 eV
added-field ion interaction -114.358700 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43462E+01 rms(broyden)= 0.43458E+01
rms(prec ) = 0.55290E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7193
2.2066 0.6764 0.5096 0.5096 0.1328 0.2810
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1239.17090824
Ewald energy TEWEN = 356657.78046576
-Hartree energ DENC = -407249.96745292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 384.13268071
PAW double counting = 66861.91933164 -65240.26994219
entropy T*S EENTRO = -0.01505860
eigenvalues EBANDS = -1737.76694695
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -366.06538100 eV
energy without entropy = -366.05032240 energy(sigma->0) = -366.06036147
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10063
total energy-change (2. order) : 0.1017067E+02 (-0.8288353E+00)
number of electron 674.0000011 magnetization 55.3582754
augmentation part 200.9922831 magnetization 40.5314496
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -1.154234 electrons x Angstroem
Tr[quadrupol] -14398.462232
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.038976 eV
added-field ion interaction -64.445526 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23596E+01 rms(broyden)= 0.23594E+01
rms(prec ) = 0.27554E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6768
2.1278 0.5969 0.5969 0.4960 0.4960 0.1325 0.2915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1289.16783538
Ewald energy TEWEN = 356657.78046576
-Hartree energ DENC = -407067.38870334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 381.48988579
PAW double counting = 67995.00993428 -66383.32828267
entropy T*S EENTRO = -0.01052661
eigenvalues EBANDS = -1947.56595271
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -355.89471081 eV
energy without entropy = -355.88418420 energy(sigma->0) = -355.89120194
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10340
total energy-change (2. order) :-0.1239796E+00 (-0.2826913E+00)
number of electron 674.0000011 magnetization 54.6062738
augmentation part 201.5323069 magnetization 38.6119289
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.329245 electrons x Angstroem
Tr[quadrupol] -14390.125397
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003171 eV
added-field ion interaction -14.453679 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19339E+01 rms(broyden)= 0.19324E+01
rms(prec ) = 0.23134E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6303
2.0874 0.6478 0.6478 0.4780 0.4780 0.3458 0.1327 0.2252
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.19548770
Ewald energy TEWEN = 356657.78046576
-Hartree energ DENC = -406865.36736193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 380.91777046
PAW double counting = 67653.90079417 -66040.49313066
entropy T*S EENTRO = -0.00339866
eigenvalues EBANDS = -2200.89995053
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -356.01869036 eV
energy without entropy = -356.01529170 energy(sigma->0) = -356.01755748
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10174
total energy-change (2. order) :-0.1712135E+01 (-0.1391945E+00)
number of electron 674.0000011 magnetization 51.8064435
augmentation part 201.1744677 magnetization 35.7370230
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.163143 electrons x Angstroem
Tr[quadrupol] -14387.562013
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000779 eV
added-field ion interaction -6.188358 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16502E+01 rms(broyden)= 0.16490E+01
rms(prec ) = 0.19910E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6844
2.0925 0.8570 0.8570 0.5922 0.5922 0.5400 0.1326 0.2736 0.2222
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.46320137
Ewald energy TEWEN = 356657.78046576
-Hartree energ DENC = -406822.16324418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.96642149
PAW double counting = 67504.59659645 -65889.61656013
entropy T*S EENTRO = -0.00706878
eigenvalues EBANDS = -2253.70127050
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -357.73082520 eV
energy without entropy = -357.72375642 energy(sigma->0) = -357.72846894
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11757
total energy-change (2. order) :-0.8769738E+01 (-0.3987393E+00)
number of electron 674.0000011 magnetization 49.7195612
augmentation part 201.2705746 magnetization 34.3422282
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.627349 electrons x Angstroem
Tr[quadrupol] -14374.085969
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011514 eV
added-field ion interaction 38.770985 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13323E+01 rms(broyden)= 0.13321E+01
rms(prec ) = 0.14140E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7008
2.1836 1.0763 1.0763 0.5825 0.5825 0.5646 0.1326 0.3211 0.2778 0.2111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1392.41180835
Ewald energy TEWEN = 356657.78046576
-Hartree energ DENC = -406561.98853646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.67782528
PAW double counting = 67455.90792538 -65840.23276544
entropy T*S EENTRO = -0.00342945
eigenvalues EBANDS = -2561.00448980
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -366.50056305 eV
energy without entropy = -366.49713361 energy(sigma->0) = -366.49941991
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10585
total energy-change (2. order) :-0.5333359E+01 (-0.1481286E+00)
number of electron 674.0000011 magnetization 48.1882548
augmentation part 201.3854829 magnetization 32.8778529
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.883454 electrons x Angstroem
Tr[quadrupol] -14368.389816
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.022834 eV
added-field ion interaction 62.506322 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15721E+01 rms(broyden)= 0.15714E+01
rms(prec ) = 0.18805E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6823
2.2536 1.0925 1.0925 0.6221 0.6221 0.6060 0.1326 0.3292 0.2747 0.2747
0.2053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1416.13582597
Ewald energy TEWEN = 356657.78046576
-Hartree energ DENC = -406454.42797120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.40864690
PAW double counting = 67521.01116715 -65904.94540858
entropy T*S EENTRO = -0.01778258
eigenvalues EBANDS = -2694.72949909
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.83392235 eV
energy without entropy = -371.81613977 energy(sigma->0) = -371.82799482
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10298
total energy-change (2. order) :-0.1162803E+01 (-0.7964910E-01)
number of electron 674.0000011 magnetization 46.3112063
augmentation part 200.8739880 magnetization 31.0811220
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.771352 electrons x Angstroem
Tr[quadrupol] -14369.062054
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017407 eV
added-field ion interaction 52.273413 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14003E+01 rms(broyden)= 0.13995E+01
rms(prec ) = 0.17421E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7003
2.3099 1.2067 1.2067 0.7246 0.7246 0.4598 0.4598 0.4772 0.1326 0.2851
0.2082 0.2082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1405.90834422
Ewald energy TEWEN = 356657.78046576
-Hartree energ DENC = -406502.30016015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.92081899
PAW double counting = 67580.35972703 -65963.06897559
entropy T*S EENTRO = -0.00498954
eigenvalues EBANDS = -2638.54258890
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.99672488 eV
energy without entropy = -372.99173534 energy(sigma->0) = -372.99506170
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11034
total energy-change (2. order) :-0.3138700E+01 (-0.1163310E+00)
number of electron 674.0000011 magnetization 44.1211589
augmentation part 200.5599135 magnetization 29.3072235
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.718784 electrons x Angstroem
Tr[quadrupol] -14369.925965
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015115 eV
added-field ion interaction 48.710924 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11643E+01 rms(broyden)= 0.11642E+01
rms(prec ) = 0.14721E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7194
2.2362 1.4153 1.4153 0.7887 0.7887 0.5037 0.5037 0.5217 0.1326 0.3022
0.2901 0.2588 0.1951
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1402.34814677
Ewald energy TEWEN = 356657.78046576
-Hartree energ DENC = -406543.44215631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.77795967
PAW double counting = 67584.97965941 -65966.32166642
entropy T*S EENTRO = -0.00555034
eigenvalues EBANDS = -2596.20291673
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.13542487 eV
energy without entropy = -376.12987453 energy(sigma->0) = -376.13357476
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11463
total energy-change (2. order) :-0.3673778E+01 (-0.1171130E+00)
number of electron 674.0000011 magnetization 41.2914774
augmentation part 200.5041924 magnetization 27.4432160
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.727091 electrons x Angstroem
Tr[quadrupol] -14369.384260
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015466 eV
added-field ion interaction 49.273898 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10095E+01 rms(broyden)= 0.10094E+01
rms(prec ) = 0.12578E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7495
2.4268 1.9335 1.2319 0.8419 0.8419 0.6847 0.5197 0.5197 0.1326 0.3258
0.3258 0.2948 0.2183 0.1960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1402.91076922
Ewald energy TEWEN = 356657.78046576
-Hartree energ DENC = -406539.03277451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.24360428
PAW double counting = 67453.53985955 -65833.54861897
entropy T*S EENTRO = -0.01036237
eigenvalues EBANDS = -2603.64277904
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.80920276 eV
energy without entropy = -379.79884040 energy(sigma->0) = -379.80574864
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11481
total energy-change (2. order) :-0.4331843E+01 (-0.1069537E+00)
number of electron 674.0000011 magnetization 38.9745418
augmentation part 200.5307209 magnetization 26.0600117
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.786652 electrons x Angstroem
Tr[quadrupol] -14367.926306
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018104 eV
added-field ion interaction 48.616081 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92065E+00 rms(broyden)= 0.92059E+00
rms(prec ) = 0.11843E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7575
2.6297 2.1073 0.9164 0.9164 0.9997 0.8213 0.5417 0.5417 0.1326 0.3772
0.3772 0.3202 0.2655 0.2207 0.1946
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1402.25031491
Ewald energy TEWEN = 356657.78046576
-Hartree energ DENC = -406520.55174853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.09475210
PAW double counting = 67339.63028752 -65718.88415963
entropy T*S EENTRO = -0.01837682
eigenvalues EBANDS = -2623.39321390
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.14104528 eV
energy without entropy = -384.12266846 energy(sigma->0) = -384.13491967
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11271
total energy-change (2. order) :-0.3055272E+01 (-0.6834287E-01)
number of electron 674.0000011 magnetization 36.4760075
augmentation part 200.6844791 magnetization 24.4654518
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.821559 electrons x Angstroem
Tr[quadrupol] -14367.353383
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019746 eV
added-field ion interaction 48.322174 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11152E+01 rms(broyden)= 0.11144E+01
rms(prec ) = 0.13632E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7690
2.7847 2.3059 1.0362 1.0362 0.8355 0.8355 0.5750 0.5750 0.4775 0.4775
0.1326 0.3257 0.2703 0.2275 0.1944 0.2144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1401.95476534
Ewald energy TEWEN = 356657.78046576
-Hartree energ DENC = -406510.61241195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.00933304
PAW double counting = 67231.79745191 -65610.68728671
entropy T*S EENTRO = -0.01105783
eigenvalues EBANDS = -2634.37820985
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.19631696 eV
energy without entropy = -387.18525914 energy(sigma->0) = -387.19263102
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11534
total energy-change (2. order) :-0.1483054E+01 (-0.6881814E-01)
number of electron 674.0000011 magnetization 34.1223239
augmentation part 200.4792555 magnetization 23.0635771
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.683439 electrons x Angstroem
Tr[quadrupol] -14368.467734
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013665 eV
added-field ion interaction 40.198262 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99331E+00 rms(broyden)= 0.99298E+00
rms(prec ) = 0.12851E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7842
3.0447 2.4578 1.2183 1.2183 0.7335 0.7335 0.5578 0.5578 0.5568 0.5568
0.1326 0.3531 0.2985 0.2985 0.2190 0.1959 0.1987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1393.83693512
Ewald energy TEWEN = 356657.78046576
-Hartree energ DENC = -406538.47529222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.26889827
PAW double counting = 67142.45477866 -65520.77009819
entropy T*S EENTRO = -0.01212207
eigenvalues EBANDS = -2599.71356998
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.67937134 eV
energy without entropy = -388.66724927 energy(sigma->0) = -388.67533065
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11539
total energy-change (2. order) :-0.1991724E+01 (-0.4743909E-01)
number of electron 674.0000011 magnetization 28.2038709
augmentation part 200.4706329 magnetization 17.8757382
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.577004 electrons x Angstroem
Tr[quadrupol] -14369.593401
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009740 eV
added-field ion interaction 33.938038 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91599E+00 rms(broyden)= 0.91590E+00
rms(prec ) = 0.11571E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8846
4.5884 2.3508 1.4513 1.4513 0.7880 0.7880 0.7174 0.7174 0.5322 0.5322
0.1326 0.3396 0.3396 0.3177 0.2670 0.2194 0.1965 0.1935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1387.58063544
Ewald energy TEWEN = 356657.78046576
-Hartree energ DENC = -406560.53657417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.81027602
PAW double counting = 67036.79259989 -65414.43033261
entropy T*S EENTRO = -0.01842659
eigenvalues EBANDS = -2572.60037231
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.67109524 eV
energy without entropy = -390.65266866 energy(sigma->0) = -390.66495305
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13474
total energy-change (2. order) :-0.3753114E+01 (-0.2053071E+00)
number of electron 674.0000011 magnetization 25.6265903
augmentation part 200.3574789 magnetization 17.5503009
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.257720 electrons x Angstroem
Tr[quadrupol] -14373.724970
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001943 eV
added-field ion interaction 12.082720 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76185E+00 rms(broyden)= 0.76172E+00
rms(prec ) = 0.86644E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8997
5.2435 2.3191 1.5412 1.5412 0.8029 0.8029 0.7405 0.7405 0.5294 0.5294
0.3694 0.3694 0.1326 0.3225 0.2698 0.2338 0.2214 0.1952 0.1907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.73311468
Ewald energy TEWEN = 356657.78046576
-Hartree energ DENC = -406638.76013114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.97149468
PAW double counting = 66914.62201899 -65291.59212344
entropy T*S EENTRO = -0.01488581
eigenvalues EBANDS = -2474.11479678
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.42420974 eV
energy without entropy = -394.40932393 energy(sigma->0) = -394.41924780
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11796
total energy-change (2. order) :-0.1728754E+01 (-0.4160480E-01)
number of electron 674.0000011 magnetization 24.9315197
augmentation part 200.1688731 magnetization 18.2106842
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.125068 electrons x Angstroem
Tr[quadrupol] -14376.296689
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000458 eV
added-field ion interaction 10.341491 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56197E+00 rms(broyden)= 0.56137E+00
rms(prec ) = 0.63509E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8646
5.2735 2.3270 1.5627 1.5627 0.8020 0.8020 0.7490 0.7490 0.5275 0.5275
0.3736 0.3736 0.3229 0.1326 0.2659 0.2362 0.2200 0.1954 0.1897 0.0989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.99337067
Ewald energy TEWEN = 356657.78046576
-Hartree energ DENC = -406681.06589333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.46274398
PAW double counting = 66901.88630727 -65278.86042728
entropy T*S EENTRO = -0.02196413
eigenvalues EBANDS = -2430.27819986
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.15296361 eV
energy without entropy = -396.13099948 energy(sigma->0) = -396.14564224
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10450
total energy-change (2. order) :-0.7074830E+00 (-0.4455164E-02)
number of electron 674.0000011 magnetization 24.2245660
augmentation part 200.1646435 magnetization 17.8220618
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.111884 electrons x Angstroem
Tr[quadrupol] -14376.698788
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000366 eV
added-field ion interaction 11.254268 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55712E+00 rms(broyden)= 0.55708E+00
rms(prec ) = 0.63446E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8588
5.3956 2.3355 1.5819 1.5819 0.7985 0.7985 0.7462 0.7462 0.5262 0.5262
0.3781 0.3781 0.3530 0.3530 0.1326 0.3166 0.2707 0.2199 0.2133 0.1949
0.1871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.90623925
Ewald energy TEWEN = 356657.78046576
-Hartree energ DENC = -406684.55390313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.79732597
PAW double counting = 66889.64705292 -65266.67829963
entropy T*S EENTRO = -0.02176630
eigenvalues EBANDS = -2427.68819475
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.86044657 eV
energy without entropy = -396.83868028 energy(sigma->0) = -396.85319114
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10653
total energy-change (2. order) :-0.3069076E+00 (-0.3268069E-02)
number of electron 674.0000011 magnetization 20.7490899
augmentation part 200.1850924 magnetization 14.6495385
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 0.098489 electrons x Angstroem
Tr[quadrupol] -14376.873004
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000284 eV
added-field ion interaction 10.788437 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58723E+00 rms(broyden)= 0.58723E+00
rms(prec ) = 0.67480E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9102
6.1738 2.3854 1.6265 1.6265 0.8476 0.8476 0.7786 0.7786 0.7026 0.7026
0.5391 0.5391 0.3545 0.3545 0.1326 0.3225 0.2700 0.2525 0.2213 0.1970
0.1937 0.1782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.44049047
Ewald energy TEWEN = 356657.78046576
-Hartree energ DENC = -406685.10852844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.53150144
PAW double counting = 66878.59506147 -65255.69690436
entropy T*S EENTRO = -0.02081093
eigenvalues EBANDS = -2426.63926294
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.16735420 eV
energy without entropy = -397.14654328 energy(sigma->0) = -397.16041723
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13480
total energy-change (2. order) :-0.1097817E+01 (-0.3216728E-01)
number of electron 674.0000011 magnetization 17.0821138
augmentation part 200.1052444 magnetization 12.6024941
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.188417 electrons x Angstroem
Tr[quadrupol] -14378.672758
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001039 eV
added-field ion interaction -10.520102 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67947E+00 rms(broyden)= 0.67926E+00
rms(prec ) = 0.84459E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9405
6.8253 2.3759 1.6457 1.6457 1.1292 1.1292 0.7911 0.7911 0.7248 0.7248
0.5351 0.5351 0.3728 0.3728 0.3424 0.1326 0.2733 0.2733 0.2218 0.2218
0.1934 0.1934 0.1812
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.13119684
Ewald energy TEWEN = 356657.78046576
-Hartree energ DENC = -406707.95513738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.79046334
PAW double counting = 66820.67385461 -65197.71411819
entropy T*S EENTRO = -0.01344604
eigenvalues EBANDS = -2382.90908326
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.26517100 eV
energy without entropy = -398.25172496 energy(sigma->0) = -398.26068898
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13400
total energy-change (2. order) :-0.4604258E+00 (-0.2184718E-01)
number of electron 674.0000011 magnetization 14.0991819
augmentation part 200.2125322 magnetization 10.6258970
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.352878 electrons x Angstroem
Tr[quadrupol] -14380.867175
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003643 eV
added-field ion interaction -8.121129 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66458E+00 rms(broyden)= 0.66416E+00
rms(prec ) = 0.76664E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9824
7.6662 2.3444 1.7850 1.7850 1.3720 1.3720 0.7994 0.7994 0.7242 0.7242
0.5341 0.5341 0.3881 0.3881 0.1326 0.3183 0.3183 0.3135 0.2696 0.2216
0.2216 0.1947 0.1930 0.1784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.52756587
Ewald energy TEWEN = 356657.78046576
-Hartree energ DENC = -406726.78908363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.46179620
PAW double counting = 66769.93153205 -65146.93052630
entropy T*S EENTRO = -0.01455918
eigenvalues EBANDS = -2366.64342086
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.72559678 eV
energy without entropy = -398.71103760 energy(sigma->0) = -398.72074372
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12791
total energy-change (2. order) :-0.7044215E+00 (-0.1532287E-01)
number of electron 674.0000011 magnetization 12.9028536
augmentation part 200.2932172 magnetization 10.2495274
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.368392 electrons x Angstroem
Tr[quadrupol] -14382.794762
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003970 eV
added-field ion interaction -22.767122 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66069E+00 rms(broyden)= 0.66020E+00
rms(prec ) = 0.69355E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9830
8.1551 2.3043 1.9438 1.9438 1.3636 1.3636 0.8031 0.8031 0.7009 0.7009
0.5328 0.5328 0.4126 0.4126 0.3383 0.3383 0.1326 0.3082 0.2722 0.2243
0.2243 0.2042 0.1949 0.1826 0.1826
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.88124578
Ewald energy TEWEN = 356657.78046576
-Hartree energ DENC = -406752.62757298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.73466749
PAW double counting = 66761.34257425 -65138.47938253
entropy T*S EENTRO = 0.00041945
eigenvalues EBANDS = -2326.01306881
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.43001827 eV
energy without entropy = -399.43043772 energy(sigma->0) = -399.43015809
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11157
total energy-change (2. order) :-0.2874967E+00 (-0.3392621E-02)
number of electron 674.0000011 magnetization 9.3946186
augmentation part 200.1210043 magnetization 7.5147638
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.380056 electrons x Angstroem
Tr[quadrupol] -14383.252950
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004226 eV
added-field ion interaction -30.291651 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44022E+00 rms(broyden)= 0.43882E+00
rms(prec ) = 0.45442E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0173
9.1905 2.2522 2.2522 2.2503 1.2897 1.2897 0.8025 0.8025 0.6819 0.6819
0.5407 0.5407 0.5042 0.5042 0.3620 0.3620 0.3121 0.1326 0.2708 0.2708
0.2186 0.1957 0.1923 0.1775 0.1862 0.1862
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.35646084
Ewald energy TEWEN = 356657.78046576
-Hartree energ DENC = -406762.75889908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.35783610
PAW double counting = 66764.66124531 -65141.97561226
entropy T*S EENTRO = 0.00909681
eigenvalues EBANDS = -2308.09874176
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.71751496 eV
energy without entropy = -399.72661177 energy(sigma->0) = -399.72054723
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12563
total energy-change (2. order) :-0.6228971E+00 (-0.9295215E-02)
number of electron 674.0000011 magnetization 8.8358690
augmentation part 200.4908361 magnetization 7.4232194
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.454496 electrons x Angstroem
Tr[quadrupol] -14383.928127
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006043 eV
added-field ion interaction -38.936878 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77390E+00 rms(broyden)= 0.77155E+00
rms(prec ) = 0.83265E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9885
9.2695 2.2829 2.2829 2.1881 1.3009 1.3009 0.8025 0.8025 0.7022 0.7022
0.5353 0.5353 0.4818 0.4818 0.3744 0.3744 0.3173 0.1326 0.2712 0.2712
0.2191 0.2089 0.2089 0.1951 0.1924 0.1786 0.0752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1314.70941651
Ewald energy TEWEN = 356657.78046576
-Hartree energ DENC = -406757.25601941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.73214427
PAW double counting = 66741.62927587 -65119.39917069
entropy T*S EENTRO = -0.00067391
eigenvalues EBANDS = -2304.48648382
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.34041210 eV
energy without entropy = -400.33973819 energy(sigma->0) = -400.34018747
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10645
total energy-change (2. order) : 0.5187232E+00 (-0.1495778E-02)
number of electron 674.0000011 magnetization 8.8420538
augmentation part 200.4020456 magnetization 7.9455163
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.472937 electrons x Angstroem
Tr[quadrupol] -14384.165338
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006544 eV
added-field ion interaction -41.927784 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66172E+00 rms(broyden)= 0.66114E+00
rms(prec ) = 0.70155E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9767
9.4240 2.2998 2.2998 2.1816 1.2496 1.2496 0.8038 0.8038 0.6919 0.6919
0.5507 0.5507 0.5461 0.5461 0.3375 0.3739 0.3739 0.3367 0.2793 0.2793
0.1326 0.2318 0.2242 0.1997 0.1952 0.1896 0.1780 0.1249
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1311.71801029
Ewald energy TEWEN = 356657.78046576
-Hartree energ DENC = -406761.66399727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.16240248
PAW double counting = 66758.63928705 -65136.58707783
entropy T*S EENTRO = 0.00669673
eigenvalues EBANDS = -2296.82810941
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.82168887 eV
energy without entropy = -399.82838560 energy(sigma->0) = -399.82392111
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10414
total energy-change (2. order) :-0.1270532E+00 (-0.2772783E-03)
number of electron 674.0000011 magnetization 6.5381206
augmentation part 200.4049929 magnetization 5.6410988
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.466273 electrons x Angstroem
Tr[quadrupol] -14384.062830
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006360 eV
added-field ion interaction -42.728136 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66291E+00 rms(broyden)= 0.66288E+00
rms(prec ) = 0.70286E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0137
10.9291 2.3657 2.3657 2.2360 1.2372 1.2372 0.7958 0.7958 0.6629 0.6629
0.5811 0.5811 0.5367 0.5367 0.3628 0.3628 0.4043 0.3499 0.3499 0.2768
0.2768 0.1326 0.2483 0.2204 0.1950 0.1931 0.1872 0.1763 0.1363
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1310.91784083
Ewald energy TEWEN = 356657.78046576
-Hartree energ DENC = -406761.73945658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.03194251
PAW double counting = 66758.81041137 -65136.76087400
entropy T*S EENTRO = 0.00663940
eigenvalues EBANDS = -2295.94634470
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.94874209 eV
energy without entropy = -399.95538149 energy(sigma->0) = -399.95095522
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15442
total energy-change (2. order) :-0.2192315E+00 (-0.8636959E-02)
number of electron 674.0000011 magnetization 6.2033247
augmentation part 200.5483738 magnetization 5.7001026
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.438162 electrons x Angstroem
Tr[quadrupol] -14385.450546
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005617 eV
added-field ion interaction -38.844861 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75465E+00 rms(broyden)= 0.75459E+00
rms(prec ) = 0.87392E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0816
12.9716 2.1870 2.1870 2.1619 1.4438 1.4438 0.8640 0.8640 0.8056 0.8056
0.6063 0.6063 0.5427 0.5427 0.5260 0.5260 0.3709 0.3541 0.3541 0.3127
0.2756 0.1326 0.2282 0.2282 0.2140 0.1959 0.1883 0.1883 0.1739 0.1468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1314.80186011
Ewald energy TEWEN = 356657.78046576
-Hartree energ DENC = -406759.93728584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.15193287
PAW double counting = 66715.64350809 -65093.58243874
entropy T*S EENTRO = -0.00223455
eigenvalues EBANDS = -2301.97441464
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.16797362 eV
energy without entropy = -400.16573908 energy(sigma->0) = -400.16722877
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15761
total energy-change (2. order) : 0.3778208E+00 (-0.1147635E-01)
number of electron 674.0000011 magnetization 4.7241724
augmentation part 200.6317934 magnetization 4.2175877
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.329572 electrons x Angstroem
Tr[quadrupol] -14385.428541
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003178 eV
added-field ion interaction -29.217880 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76319E+00 rms(broyden)= 0.76315E+00
rms(prec ) = 0.95706E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1455
14.8587 2.4224 2.4224 2.1291 1.5822 1.5822 1.0014 1.0014 0.7887 0.7887
0.6013 0.6013 0.5475 0.5475 0.4541 0.4541 0.4483 0.3299 0.3299 0.1326
0.2750 0.2750 0.2843 0.2843 0.2604 0.2198 0.1956 0.1910 0.1849 0.1750
0.1431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.43128029
Ewald energy TEWEN = 356657.78046576
-Hartree energ DENC = -406742.33549440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.72323645
PAW double counting = 66746.83893160 -65125.24896837
entropy T*S EENTRO = 0.00097544
eigenvalues EBANDS = -2328.93121286
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.79015278 eV
energy without entropy = -399.79112822 energy(sigma->0) = -399.79047793
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15643
total energy-change (2. order) :-0.6408734E-01 (-0.1078247E-01)
number of electron 674.0000011 magnetization 2.7041028
augmentation part 200.7043925 magnetization 2.4257596
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.286349 electrons x Angstroem
Tr[quadrupol] -14386.227919
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002399 eV
added-field ion interaction -23.677232 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89717E+00 rms(broyden)= 0.89714E+00
rms(prec ) = 0.12021E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1773
16.3147 2.5783 2.5783 2.0997 1.5979 1.5979 1.0450 1.0450 0.7883 0.7883
0.5466 0.5466 0.5815 0.5815 0.5245 0.4087 0.4087 0.3790 0.3790 0.3332
0.3332 0.1326 0.2769 0.2571 0.2571 0.2194 0.1947 0.1903 0.1903 0.1771
0.1771 0.1442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.97270649
Ewald energy TEWEN = 356657.78046576
-Hartree energ DENC = -406733.40265874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.07957437
PAW double counting = 66779.66793002 -65158.51164333
entropy T*S EENTRO = 0.00082105
eigenvalues EBANDS = -2343.39206905
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.85424012 eV
energy without entropy = -399.85506117 energy(sigma->0) = -399.85451380
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14569
total energy-change (2. order) :-0.1457812E-01 (-0.6689682E-02)
number of electron 674.0000011 magnetization 0.0536290
augmentation part 200.7334275 magnetization 0.2842297
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.305384 electrons x Angstroem
Tr[quadrupol] -14386.851729
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002728 eV
added-field ion interaction -24.340018 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93171E+00 rms(broyden)= 0.93170E+00
rms(prec ) = 0.12597E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2446
18.9074 2.6673 2.6673 2.0409 1.5510 1.5510 1.1012 1.1012 0.8054 0.8054
0.6728 0.6728 0.6428 0.5358 0.5358 0.4301 0.4301 0.4739 0.3512 0.3512
0.3179 0.3085 0.2729 0.1326 0.2324 0.2324 0.2166 0.1980 0.1919 0.1919
0.1779 0.1620 0.1440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.30959092
Ewald energy TEWEN = 356657.78046576
-Hartree energ DENC = -406728.30002760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.16010484
PAW double counting = 66800.09529659 -65179.30378386
entropy T*S EENTRO = 0.00038567
eigenvalues EBANDS = -2347.56148388
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.86881824 eV
energy without entropy = -399.86920391 energy(sigma->0) = -399.86894680
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14797
total energy-change (2. order) :-0.9531138E-01 (-0.6891494E-02)
number of electron 674.0000011 magnetization -1.2465679
augmentation part 200.7427697 magnetization -0.2764483
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.409187 electrons x Angstroem
Tr[quadrupol] -14387.315427
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004898 eV
added-field ion interaction -28.950887 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83050E+00 rms(broyden)= 0.83049E+00
rms(prec ) = 0.10537E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2716
20.6406 2.7326 2.7326 1.9816 1.4507 1.4507 1.1098 1.1098 0.8231 0.8231
0.7422 0.7422 0.6488 0.5354 0.5354 0.4472 0.4472 0.5037 0.3706 0.3462
0.3462 0.3018 0.1326 0.2772 0.2558 0.2408 0.2408 0.2200 0.1955 0.1914
0.1838 0.1743 0.1441 0.1563
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.69655256
Ewald energy TEWEN = 356657.78046576
-Hartree energ DENC = -406722.60807789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.67043788
PAW double counting = 66814.77337885 -65194.41919537
entropy T*S EENTRO = -0.00072288
eigenvalues EBANDS = -2347.80760186
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.96412963 eV
energy without entropy = -399.96340675 energy(sigma->0) = -399.96388867
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13967
total energy-change (2. order) :-0.3464941E+00 (-0.3533065E-02)
number of electron 674.0000011 magnetization -1.4609510
augmentation part 200.7120595 magnetization -0.1845186
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.501310 electrons x Angstroem
Tr[quadrupol] -14387.443729
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007352 eV
added-field ion interaction -33.973036 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74219E+00 rms(broyden)= 0.74219E+00
rms(prec ) = 0.88448E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2753
21.4949 2.7633 2.7633 1.8879 1.4281 1.4281 1.0498 1.0498 0.9143 0.9143
0.8156 0.8156 0.5374 0.5374 0.4414 0.4414 0.5656 0.5129 0.5129 0.3547
0.3547 0.3249 0.3249 0.1326 0.2774 0.2518 0.2363 0.2363 0.2196 0.1957
0.1911 0.1844 0.1748 0.1437 0.1570
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.67194928
Ewald energy TEWEN = 356657.78046576
-Hartree energ DENC = -406722.30914886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.98086247
PAW double counting = 66834.63436595 -65214.50002068
entropy T*S EENTRO = 0.00053567
eigenvalues EBANDS = -2342.52026663
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.31062373 eV
energy without entropy = -400.31115940 energy(sigma->0) = -400.31080229
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12163
total energy-change (2. order) :-0.3309529E+00 (-0.1355526E-02)
number of electron 674.0000011 magnetization -1.2626232
augmentation part 200.6807865 magnetization 0.0510690
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.532755 electrons x Angstroem
Tr[quadrupol] -14387.264096
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008304 eV
added-field ion interaction -36.104047 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69292E+00 rms(broyden)= 0.69292E+00
rms(prec ) = 0.80889E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2898
22.1853 2.8260 2.8260 1.7489 1.4298 1.4298 1.1549 1.1549 1.1262 1.1262
0.8010 0.8010 0.5389 0.5389 0.5864 0.5864 0.5441 0.4344 0.4344 0.4351
0.3577 0.3577 0.3164 0.3137 0.1326 0.2767 0.2308 0.2308 0.2419 0.2205
0.1955 0.1916 0.1832 0.1738 0.1437 0.1566
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.53998715
Ewald energy TEWEN = 356657.78046576
-Hartree energ DENC = -406722.21191076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.49055853
PAW double counting = 66851.41125098 -65231.34528905
entropy T*S EENTRO = 0.00046242
eigenvalues EBANDS = -2340.25773500
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.64157665 eV
energy without entropy = -400.64203908 energy(sigma->0) = -400.64173079
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12476
total energy-change (2. order) :-0.1462529E+00 (-0.1685756E-02)
number of electron 674.0000011 magnetization -0.9192924
augmentation part 200.6487215 magnetization 0.3017568
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.536969 electrons x Angstroem
Tr[quadrupol] -14386.711386
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008435 eV
added-field ion interaction -36.389616 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62487E+00 rms(broyden)= 0.62486E+00
rms(prec ) = 0.71020E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2920
22.7836 2.8784 2.8784 1.5595 1.2517 1.2517 1.3532 1.3532 1.3326 1.3326
0.8015 0.8015 0.6335 0.6335 0.5386 0.5386 0.5658 0.4366 0.4366 0.4636
0.3644 0.3540 0.3540 0.3065 0.2768 0.1326 0.2548 0.2338 0.2338 0.2199
0.2041 0.1957 0.1921 0.1833 0.1737 0.1437 0.1569
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.25428629
Ewald energy TEWEN = 356657.78046576
-Hartree energ DENC = -406715.90170944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.11925582
PAW double counting = 66868.43598482 -65248.45873919
entropy T*S EENTRO = 0.00083833
eigenvalues EBANDS = -2345.96884527
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.78782956 eV
energy without entropy = -400.78866789 energy(sigma->0) = -400.78810900
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12381
total energy-change (2. order) :-0.1947662E+00 (-0.1565263E-02)
number of electron 674.0000011 magnetization -0.7514045
augmentation part 200.6316219 magnetization 0.3517236
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.514859 electrons x Angstroem
Tr[quadrupol] -14386.048928
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007755 eV
added-field ion interaction -34.891263 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56806E+00 rms(broyden)= 0.56805E+00
rms(prec ) = 0.63239E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2838
23.1306 2.9248 2.9248 1.3360 1.3360 1.4978 1.4978 1.3767 1.2694 1.2694
0.8032 0.8032 0.6792 0.6792 0.5381 0.5381 0.4382 0.4382 0.4868 0.4850
0.4850 0.3484 0.3484 0.2965 0.2965 0.2769 0.1326 0.2331 0.2331 0.2437
0.2200 0.1956 0.1914 0.1840 0.1752 0.1732 0.1438 0.1566
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.75331937
Ewald energy TEWEN = 356657.78046576
-Hartree energ DENC = -406705.41331293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.69298488
PAW double counting = 66884.79920863 -65264.95353009
entropy T*S EENTRO = 0.00089701
eigenvalues EBANDS = -2357.59326175
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.98259580 eV
energy without entropy = -400.98349281 energy(sigma->0) = -400.98289481
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11454
total energy-change (2. order) :-0.1331039E+00 (-0.8402547E-03)
number of electron 674.0000011 magnetization -0.7266370
augmentation part 200.6286867 magnetization 0.3110551
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.486121 electrons x Angstroem
Tr[quadrupol] -14385.572014
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006913 eV
added-field ion interaction -32.943703 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53833E+00 rms(broyden)= 0.53833E+00
rms(prec ) = 0.59431E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2819
23.3125 3.0328 3.0328 1.4933 1.4933 1.5078 1.5078 1.2429 1.2429 1.2052
0.8086 0.8086 0.7754 0.7754 0.5378 0.5378 0.5676 0.5676 0.4387 0.4387
0.4886 0.3514 0.3514 0.3277 0.3177 0.2912 0.2760 0.1326 0.2316 0.2316
0.2358 0.2207 0.1955 0.1917 0.1832 0.1437 0.1740 0.1571 0.1654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.70172121
Ewald energy TEWEN = 356657.78046576
-Hartree energ DENC = -406696.06425317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.39557490
PAW double counting = 66897.60096999 -65277.86915342
entropy T*S EENTRO = 0.00094365
eigenvalues EBANDS = -2368.61260191
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.11569967 eV
energy without entropy = -401.11664332 energy(sigma->0) = -401.11601422
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11263
total energy-change (2. order) :-0.6885742E-01 (-0.7194239E-03)
number of electron 674.0000011 magnetization -0.7912398
augmentation part 200.6234349 magnetization 0.2224286
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.469030 electrons x Angstroem
Tr[quadrupol] -14385.255336
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006436 eV
added-field ion interaction -30.386088 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50834E+00 rms(broyden)= 0.50834E+00
rms(prec ) = 0.55883E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2742
23.2896 3.1637 3.1637 1.6412 1.6412 1.4569 1.4569 1.1972 1.1972 1.0742
0.9369 0.9369 0.8096 0.8096 0.5383 0.5383 0.5964 0.5964 0.4381 0.4381
0.4979 0.3587 0.3587 0.3639 0.3639 0.3056 0.2773 0.1326 0.2627 0.2328
0.2328 0.2300 0.2206 0.1955 0.1917 0.1833 0.1738 0.1437 0.1569 0.1641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.25981378
Ewald energy TEWEN = 356657.78046576
-Hartree energ DENC = -406688.10103358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.17017715
PAW double counting = 66910.33552050 -65290.66467995
entropy T*S EENTRO = 0.00080292
eigenvalues EBANDS = -2378.91625698
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.18455709 eV
energy without entropy = -401.18536001 energy(sigma->0) = -401.18482473
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11861
total energy-change (2. order) :-0.5433848E-01 (-0.9188802E-03)
number of electron 674.0000011 magnetization -0.7096922
augmentation part 200.6134034 magnetization 0.3048384
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.446071 electrons x Angstroem
Tr[quadrupol] -14384.719219
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005821 eV
added-field ion interaction -28.898663 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47202E+00 rms(broyden)= 0.47202E+00
rms(prec ) = 0.51518E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2776
23.0040 3.4272 3.4272 1.8165 1.8165 1.3150 1.3150 1.2816 1.2816 1.1737
1.1737 0.8070 0.8070 0.8635 0.6739 0.6521 0.6521 0.5380 0.5380 0.4377
0.4377 0.4620 0.3901 0.3511 0.3511 0.3009 0.3009 0.1326 0.2726 0.2542
0.2321 0.2321 0.2332 0.2207 0.1955 0.1918 0.1832 0.1738 0.1437 0.1569
0.1638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.74785389
Ewald energy TEWEN = 356657.78046576
-Hartree energ DENC = -406678.68643299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.93848492
PAW double counting = 66925.75507084 -65306.11328064
entropy T*S EENTRO = 0.00066087
eigenvalues EBANDS = -2389.61235155
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.23889557 eV
energy without entropy = -401.23955645 energy(sigma->0) = -401.23911586
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14240
total energy-change (2. order) :-0.5294908E-01 (-0.3505152E-02)
number of electron 674.0000011 magnetization -0.8623313
augmentation part 200.5666372 magnetization 0.1011697
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.410726 electrons x Angstroem
Tr[quadrupol] -14383.652493
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004935 eV
added-field ion interaction -25.383386 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39841E+00 rms(broyden)= 0.39839E+00
rms(prec ) = 0.42677E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3020
23.1526 3.7545 3.7545 1.9285 1.9285 1.6117 1.4475 1.4475 1.2611 1.2611
1.1758 0.8969 0.8969 0.8078 0.8078 0.5383 0.5383 0.5887 0.5887 0.4378
0.4378 0.5087 0.4958 0.3513 0.3513 0.3377 0.3143 0.1326 0.2874 0.2771
0.2323 0.2323 0.2421 0.2291 0.2208 0.1955 0.1918 0.1832 0.1738 0.1437
0.1569 0.1638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.26401676
Ewald energy TEWEN = 356657.78046576
-Hartree energ DENC = -406662.67579934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.57383861
PAW double counting = 66961.72103383 -65342.03620845
entropy T*S EENTRO = 0.00034292
eigenvalues EBANDS = -2408.87016807
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.29184465 eV
energy without entropy = -401.29218758 energy(sigma->0) = -401.29195896
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15247
total energy-change (2. order) :-0.2178653E+00 (-0.5511748E-02)
number of electron 674.0000011 magnetization -0.8746794
augmentation part 200.4871016 magnetization 0.0059789
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.388765 electrons x Angstroem
Tr[quadrupol] -14382.394365
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004422 eV
added-field ion interaction -22.866217 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33166E+00 rms(broyden)= 0.33150E+00
rms(prec ) = 0.34575E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3077
23.1849 4.0329 4.0329 1.9050 1.9050 1.8644 1.5467 1.5467 1.2945 1.2945
1.1686 0.9250 0.9250 0.8070 0.8070 0.6362 0.6362 0.5383 0.5383 0.4379
0.4379 0.5247 0.5247 0.3511 0.3511 0.3416 0.3113 0.3113 0.1326 0.2842
0.2728 0.2322 0.2322 0.2380 0.2207 0.2277 0.1955 0.1918 0.1832 0.1738
0.1437 0.1569 0.1638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.78169925
Ewald energy TEWEN = 356657.78046576
-Hartree energ DENC = -406644.72647669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.02716576
PAW double counting = 66998.47145213 -65378.69409421
entropy T*S EENTRO = 0.00054878
eigenvalues EBANDS = -2429.10110409
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.50971000 eV
energy without entropy = -401.51025878 energy(sigma->0) = -401.50989292
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13711
total energy-change (2. order) :-0.3086107E+00 (-0.2171426E-02)
number of electron 674.0000011 magnetization -0.8199405
augmentation part 200.2575208 magnetization -0.6628124
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.410989 electrons x Angstroem
Tr[quadrupol] -14382.027580
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004942 eV
added-field ion interaction -24.173380 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62831E+00 rms(broyden)= 0.62567E+00
rms(prec ) = 0.64664E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2780
23.1819 4.0339 4.0339 1.9047 1.9047 1.8652 1.5470 1.5470 1.2947 1.2947
1.1680 0.9249 0.9249 0.8070 0.8070 0.6362 0.6362 0.5383 0.5383 0.4379
0.4379 0.5247 0.5247 0.3510 0.3510 0.0015 0.3413 0.3113 0.3113 0.1326
0.2842 0.2728 0.2321 0.2321 0.2380 0.2207 0.2277 0.1955 0.1918 0.1832
0.1738 0.1437 0.1569 0.1638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.47401564
Ewald energy TEWEN = 356657.78046576
-Hartree energ DENC = -406641.91192555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.69887840
PAW double counting = 67008.63929762 -65388.78658768
entropy T*S EENTRO = 0.00228269
eigenvalues EBANDS = -2430.66538092
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.81832072 eV
energy without entropy = -401.82060341 energy(sigma->0) = -401.81908162
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11579
total energy-change (2. order) : 0.1399060E+00 (-0.8781955E-03)
number of electron 674.0000011 magnetization -0.8266200
augmentation part 200.2553518 magnetization -0.6855031
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.411346 electrons x Angstroem
Tr[quadrupol] -14382.045847
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004950 eV
added-field ion interaction -22.967072 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62682E+00 rms(broyden)= 0.62670E+00
rms(prec ) = 0.64898E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2276
22.9311 3.2358 3.2358 1.8074 1.8074 1.3518 1.3518 1.2700 1.2700 0.8286
0.8286 0.7104 0.7104 0.6688 0.5905 0.5905 0.1324 0.1324 0.5524 0.3850
0.3850 0.0288 0.3435 0.3435 0.3499 0.1113 0.3106 0.3106 0.2782 0.2577
0.2577 0.2311 0.2276 0.2276 0.1572 0.1593 0.1808 0.1642 0.1945 0.1926
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.68031538
Ewald energy TEWEN = 356657.78046576
-Hartree energ DENC = -406641.94350475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.81037693
PAW double counting = 67008.97051868 -65389.11021549
entropy T*S EENTRO = 0.00232340
eigenvalues EBANDS = -2431.81932799
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.67841477 eV
energy without entropy = -401.68073817 energy(sigma->0) = -401.67918924
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11412
total energy-change (2. order) : 0.2114228E+00 (-0.4063835E-03)
number of electron 674.0000011 magnetization -1.0402681
augmentation part 200.2820949 magnetization -0.8429979
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.415773 electrons x Angstroem
Tr[quadrupol] -14382.079562
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005057 eV
added-field ion interaction -23.214280 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61846E+00 rms(broyden)= 0.61846E+00
rms(prec ) = 0.64752E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2132
23.3326 3.1344 3.1344 1.7860 1.7860 1.3255 1.3255 1.2002 1.2002 1.0457
0.7110 0.7110 0.7473 0.7473 0.1797 0.1797 0.5852 0.5852 0.5627 0.3201
0.3201 0.3856 0.3856 0.1045 0.1045 0.3643 0.3443 0.3140 0.2590 0.2590
0.2827 0.2731 0.2320 0.2320 0.2244 0.1947 0.1947 0.1567 0.1625 0.1683
0.1792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.43300060
Ewald energy TEWEN = 356657.78046576
-Hartree energ DENC = -406639.64585289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.95498195
PAW double counting = 67013.79656057 -65394.16543026
entropy T*S EENTRO = 0.00164002
eigenvalues EBANDS = -2433.57299107
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.46699200 eV
energy without entropy = -401.46863202 energy(sigma->0) = -401.46753867
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10532
total energy-change (2. order) :-0.6809534E-02 (-0.1230142E-03)
number of electron 674.0000011 magnetization -0.9176726
augmentation part 200.2771255 magnetization -0.6852204
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.423604 electrons x Angstroem
Tr[quadrupol] -14382.149063
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005250 eV
added-field ion interaction -23.651514 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62676E+00 rms(broyden)= 0.62676E+00
rms(prec ) = 0.65685E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1990
23.3281 3.1498 3.1498 1.7960 1.7960 1.3059 1.3059 1.1203 1.1203 1.1667
0.7267 0.7267 0.1913 0.1913 0.7382 0.7382 0.3623 0.3623 0.5869 0.5869
0.5638 0.4807 0.4807 0.0639 0.3643 0.3328 0.3328 0.3122 0.3122 0.1254
0.2767 0.2767 0.2534 0.2303 0.2256 0.2256 0.1566 0.1630 0.1630 0.1942
0.1942 0.1795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.99557424
Ewald energy TEWEN = 356657.78046576
-Hartree energ DENC = -406639.70175297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.95556463
PAW double counting = 67007.39420918 -65387.73242291
entropy T*S EENTRO = 0.00239187
eigenvalues EBANDS = -2433.11846465
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.47380153 eV
energy without entropy = -401.47619340 energy(sigma->0) = -401.47459882
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10852
total energy-change (2. order) : 0.8796933E-02 (-0.1496151E-03)
number of electron 674.0000011 magnetization -0.8763772
augmentation part 200.2742504 magnetization -0.6593927
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.422617 electrons x Angstroem
Tr[quadrupol] -14382.112727
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005225 eV
added-field ion interaction -23.596428 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61375E+00 rms(broyden)= 0.61375E+00
rms(prec ) = 0.64666E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2003
23.3707 3.1650 3.1650 1.9567 1.9567 1.1898 1.1898 1.1715 1.1715 1.2086
0.8642 0.8642 0.7258 0.7258 0.7182 0.7182 0.1608 0.5951 0.5427 0.5427
0.3874 0.3874 0.0547 0.0547 0.3832 0.3832 0.1118 0.3582 0.3411 0.3165
0.2808 0.2808 0.2823 0.1566 0.1649 0.1649 0.2521 0.1788 0.1943 0.1943
0.2203 0.2298 0.2298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.05068405
Ewald energy TEWEN = 356657.78046576
-Hartree energ DENC = -406639.31799216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.99476970
PAW double counting = 66998.19822960 -65378.48350424
entropy T*S EENTRO = 0.00210906
eigenvalues EBANDS = -2433.64039969
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.46500460 eV
energy without entropy = -401.46711366 energy(sigma->0) = -401.46570762
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10454
total energy-change (2. order) : 0.1328047E-01 (-0.2647624E-04)
number of electron 674.0000011 magnetization -0.7419576
augmentation part 200.2778002 magnetization -0.5203829
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.422323 electrons x Angstroem
Tr[quadrupol] -14382.116008
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005218 eV
added-field ion interaction -23.579963 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60250E+00 rms(broyden)= 0.60250E+00
rms(prec ) = 0.63554E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1957
23.3596 3.1527 3.1527 1.9924 1.9924 1.3337 1.3337 1.2351 1.2351 0.9801
0.9801 0.7864 0.7864 0.8692 0.8692 0.6745 0.6745 0.1109 0.1109 0.3797
0.3797 0.5321 0.4833 0.4833 0.0280 0.4297 0.3537 0.3537 0.1279 0.3080
0.3080 0.2807 0.2807 0.2747 0.1566 0.1641 0.1641 0.1790 0.1942 0.1942
0.2490 0.2204 0.2281 0.2281
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.06715663
Ewald energy TEWEN = 356657.78046576
-Hartree energ DENC = -406639.28352659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.01529253
PAW double counting = 66996.21816888 -65376.49524417
entropy T*S EENTRO = 0.00178714
eigenvalues EBANDS = -2433.70645762
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.45172413 eV
energy without entropy = -401.45351127 energy(sigma->0) = -401.45231984
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11361
total energy-change (2. order) :-0.1075647E-01 (-0.7966715E-04)
number of electron 674.0000011 magnetization -0.3941773
augmentation part 200.2843755 magnetization -0.1808944
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.420025 electrons x Angstroem
Tr[quadrupol] -14382.093604
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005161 eV
added-field ion interaction -23.451693 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57758E+00 rms(broyden)= 0.57758E+00
rms(prec ) = 0.61104E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8882
12.3870 2.6869 2.6869 1.3637 1.3637 1.0482 1.0482 0.8564 0.8564 0.6511
0.6511 0.8069 0.8069 0.4203 0.4203 0.6971 0.5957 0.3741 0.3741 0.2213
0.2213 0.4833 0.4475 0.0929 0.3759 0.3759 0.3178 0.3003 0.2889 0.2889
0.2687 0.2457 0.2291 0.2089 0.2089 0.1914 0.1563 0.1765 0.1669 0.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.19548294
Ewald energy TEWEN = 356657.78046576
-Hartree energ DENC = -406638.70458359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.02511825
PAW double counting = 66995.35266903 -65375.62483490
entropy T*S EENTRO = 0.00122470
eigenvalues EBANDS = -2434.43865609
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.46248060 eV
energy without entropy = -401.46370530 energy(sigma->0) = -401.46288883
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14779
total energy-change (2. order) :-0.1488471E+00 (-0.1110054E-02)
number of electron 674.0000011 magnetization -0.1851841
augmentation part 200.2620917 magnetization -0.1148774
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.410927 electrons x Angstroem
Tr[quadrupol] -14381.914426
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004940 eV
added-field ion interaction -22.943717 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56929E+00 rms(broyden)= 0.56923E+00
rms(prec ) = 0.60684E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8953
12.4934 2.5970 2.5970 1.3409 1.3409 0.9025 0.9025 1.0926 0.7985 0.7985
0.8777 0.8777 0.8802 0.8533 0.8533 0.7099 0.5628 0.1618 0.1618 0.4941
0.2944 0.2944 0.0893 0.4313 0.3803 0.3803 0.3469 0.2972 0.2972 0.2902
0.2844 0.2555 0.2555 0.2298 0.2088 0.2149 0.1924 0.1564 0.1779 0.1670
0.1655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.70368108
Ewald energy TEWEN = 356657.78046576
-Hartree energ DENC = -406636.29492203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.96182793
PAW double counting = 67012.41057056 -65392.71669654
entropy T*S EENTRO = 0.00207312
eigenvalues EBANDS = -2437.40896090
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.61132771 eV
energy without entropy = -401.61340082 energy(sigma->0) = -401.61201874
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15468
total energy-change (2. order) :-0.8315145E-01 (-0.1465059E-02)
number of electron 674.0000011 magnetization 0.1555833
augmentation part 200.2597077 magnetization 0.1900414
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.404981 electrons x Angstroem
Tr[quadrupol] -14381.889360
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004798 eV
added-field ion interaction -21.403377 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50647E+00 rms(broyden)= 0.50645E+00
rms(prec ) = 0.54794E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8920
12.1903 2.5918 2.5918 1.1166 1.1166 1.3582 1.3582 1.2808 0.8369 0.8369
0.9192 0.9192 0.8870 0.8870 0.7367 0.7367 0.1329 0.1329 0.5689 0.3034
0.3034 0.4648 0.4068 0.4068 0.0893 0.3839 0.3839 0.3233 0.3233 0.2908
0.2858 0.2789 0.2631 0.2433 0.2296 0.2072 0.2167 0.1925 0.1779 0.1564
0.1654 0.1669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.24416295
Ewald energy TEWEN = 356657.78046576
-Hartree energ DENC = -406633.47779654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.94646817
PAW double counting = 67017.22467975 -65397.55596998
entropy T*S EENTRO = 0.00130059
eigenvalues EBANDS = -2441.80842319
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.69447916 eV
energy without entropy = -401.69577975 energy(sigma->0) = -401.69491269
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14632
total energy-change (2. order) :-0.6047927E-01 (-0.7750717E-03)
number of electron 674.0000011 magnetization 0.6775805
augmentation part 200.2521569 magnetization 0.6514605
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.396082 electrons x Angstroem
Tr[quadrupol] -14381.748241
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004590 eV
added-field ion interaction -20.933105 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46303E+00 rms(broyden)= 0.46303E+00
rms(prec ) = 0.50914E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8931
11.9111 2.5518 2.5518 1.4339 1.4339 1.3878 1.3878 1.2081 0.8402 0.8402
0.9552 0.9552 0.9049 0.9049 0.7033 0.7033 0.5177 0.5177 0.5698 0.1350
0.1350 0.4408 0.4098 0.4098 0.3143 0.3143 0.0864 0.3532 0.3532 0.3067
0.2923 0.2858 0.2774 0.2479 0.2479 0.2299 0.2075 0.2180 0.1929 0.1780
0.1564 0.1669 0.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.71464327
Ewald energy TEWEN = 356657.78046576
-Hartree energ DENC = -406631.55425807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.93748119
PAW double counting = 67018.47175217 -65398.79434181
entropy T*S EENTRO = 0.00075164
eigenvalues EBANDS = -2444.26208590
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.75495842 eV
energy without entropy = -401.75571006 energy(sigma->0) = -401.75520897
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16095
total energy-change (2. order) :-0.1044797E+00 (-0.2244587E-02)
number of electron 674.0000011 magnetization 1.1885947
augmentation part 200.2472561 magnetization 1.0754437
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.376518 electrons x Angstroem
Tr[quadrupol] -14381.585901
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004147 eV
added-field ion interaction -18.775726 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38240E+00 rms(broyden)= 0.38239E+00
rms(prec ) = 0.43490E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9088
11.9060 2.5007 2.5007 1.8100 1.8100 1.4640 1.4640 1.1623 1.1190 1.1190
0.8213 0.8213 0.8111 0.8111 0.7238 0.7238 0.6927 0.6927 0.1483 0.1483
0.5725 0.4917 0.0840 0.4078 0.4078 0.2749 0.2749 0.3597 0.3597 0.3347
0.3064 0.2917 0.2856 0.2766 0.2560 0.2396 0.2295 0.2072 0.2179 0.1928
0.1780 0.1565 0.1669 0.1655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.87246409
Ewald energy TEWEN = 356657.78046576
-Hartree energ DENC = -406627.65210889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.90457892
PAW double counting = 67014.82247146 -65395.12421334
entropy T*S EENTRO = 0.00044989
eigenvalues EBANDS = -2450.41417936
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.85943814 eV
energy without entropy = -401.85988803 energy(sigma->0) = -401.85958811
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16677
total energy-change (2. order) :-0.1037804E+00 (-0.4364759E-02)
number of electron 674.0000011 magnetization 1.1960234
augmentation part 200.2517009 magnetization 1.0085621
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.346119 electrons x Angstroem
Tr[quadrupol] -14381.274060
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003505 eV
added-field ion interaction -17.259824 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27734E+00 rms(broyden)= 0.27730E+00
rms(prec ) = 0.33697E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8474
9.1295 2.6012 1.5626 1.5626 1.8068 1.4403 1.4403 1.3115 1.1343 1.1343
0.8254 0.8254 0.6566 0.6566 0.1286 0.1286 0.5640 0.5640 0.5153 0.5153
0.5279 0.0830 0.4138 0.4138 0.3551 0.3551 0.3248 0.3141 0.1563 0.1684
0.1633 0.1788 0.2817 0.2817 0.2743 0.1996 0.2095 0.2196 0.2310 0.2403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.38900877
Ewald energy TEWEN = 356657.78046576
-Hartree energ DENC = -406621.32768551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.85744235
PAW double counting = 67005.97585795 -65386.25414187
entropy T*S EENTRO = 0.00032407
eigenvalues EBANDS = -2458.33512339
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.96321854 eV
energy without entropy = -401.96354262 energy(sigma->0) = -401.96332657
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16126
total energy-change (2. order) :-0.3238919E-01 (-0.1171120E-02)
number of electron 674.0000011 magnetization 1.3650152
augmentation part 200.2743779 magnetization 1.2007917
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.309112 electrons x Angstroem
Tr[quadrupol] -14381.065250
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002795 eV
added-field ion interaction -15.414397 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21973E+00 rms(broyden)= 0.21972E+00
rms(prec ) = 0.26529E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8489
8.8362 2.3701 2.3701 1.6452 1.6452 1.5232 1.5232 1.1819 1.1819 1.1772
0.8679 0.8679 0.6609 0.6609 0.6223 0.6223 0.5615 0.5615 0.1259 0.1259
0.4780 0.4780 0.0841 0.3860 0.3576 0.3467 0.1564 0.1626 0.1696 0.1787
0.2049 0.2049 0.3263 0.3132 0.2894 0.2894 0.2836 0.2751 0.2211 0.2309
0.2390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.23514517
Ewald energy TEWEN = 356657.78046576
-Hartree energ DENC = -406616.42262934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.79771298
PAW double counting = 66994.53646208 -65374.83385291
entropy T*S EENTRO = 0.00019288
eigenvalues EBANDS = -2465.03973766
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.99560773 eV
energy without entropy = -401.99580061 energy(sigma->0) = -401.99567203
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15063
total energy-change (2. order) :-0.3767945E-01 (-0.6758104E-03)
number of electron 674.0000011 magnetization 1.4735773
augmentation part 200.2682216 magnetization 1.2762046
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.283843 electrons x Angstroem
Tr[quadrupol] -14380.365179
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002357 eV
added-field ion interaction -15.848066 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21484E+00 rms(broyden)= 0.21482E+00
rms(prec ) = 0.27502E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8591
8.7622 2.3084 2.3084 2.0795 2.0795 1.4400 1.4400 1.2711 1.2711 1.1165
0.8739 0.8739 0.6799 0.6799 0.7035 0.7035 0.5346 0.5346 0.1229 0.1229
0.5588 0.4626 0.4626 0.0821 0.3652 0.3652 0.3517 0.1563 0.1683 0.1631
0.1790 0.1933 0.3353 0.3221 0.2849 0.2827 0.2827 0.2481 0.2182 0.2367
0.2306 0.2276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.80191491
Ewald energy TEWEN = 356657.78046576
-Hartree energ DENC = -406608.06618110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.76705577
PAW double counting = 66991.38385605 -65371.63182563
entropy T*S EENTRO = 0.00007244
eigenvalues EBANDS = -2473.01927870
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.03328718 eV
energy without entropy = -402.03335963 energy(sigma->0) = -402.03331133
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15367
total energy-change (2. order) :-0.5517672E-01 (-0.9825859E-03)
number of electron 674.0000011 magnetization 1.1069584
augmentation part 200.2715932 magnetization 0.9021730
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.251941 electrons x Angstroem
Tr[quadrupol] -14379.635267
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001857 eV
added-field ion interaction -14.818573 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21678E+00 rms(broyden)= 0.21675E+00
rms(prec ) = 0.29032E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8711
8.7582 2.7159 2.7159 1.9886 1.9886 1.5121 1.5121 1.2904 1.2904 1.1770
0.8759 0.8759 0.7021 0.7021 0.7296 0.7296 0.5567 0.5567 0.1257 0.1257
0.5590 0.5401 0.0829 0.4243 0.3785 0.3785 0.3524 0.3555 0.3210 0.3210
0.1563 0.1627 0.1685 0.1790 0.2816 0.2816 0.1934 0.2626 0.2086 0.2399
0.2225 0.2314 0.2274
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.83190765
Ewald energy TEWEN = 356657.78046576
-Hartree energ DENC = -406596.95084571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.70029929
PAW double counting = 66979.32668720 -65359.53582914
entropy T*S EENTRO = 0.00001496
eigenvalues EBANDS = -2485.19179721
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.08846390 eV
energy without entropy = -402.08847886 energy(sigma->0) = -402.08846889
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15551
total energy-change (2. order) :-0.8983584E-01 (-0.1003821E-02)
number of electron 674.0000011 magnetization 0.9165841
augmentation part 200.2722723 magnetization 0.7845463
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.241194 electrons x Angstroem
Tr[quadrupol] -14379.232347
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001702 eV
added-field ion interaction -14.186487 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24360E+00 rms(broyden)= 0.24359E+00
rms(prec ) = 0.32296E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8848
8.6142 4.3960 1.5844 1.5844 2.0081 1.8724 1.8724 1.2725 1.2725 1.2291
0.9544 0.9544 0.7254 0.7254 0.7401 0.7401 0.5550 0.5550 0.5523 0.5523
0.5511 0.1149 0.1149 0.4325 0.0857 0.3976 0.3561 0.3561 0.3386 0.3214
0.3001 0.2811 0.2811 0.2716 0.1562 0.1628 0.1694 0.1787 0.1936 0.2022
0.2087 0.2253 0.2299 0.2403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.46414843
Ewald energy TEWEN = 356657.78046576
-Hartree energ DENC = -406589.82828090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.58127345
PAW double counting = 66975.56451844 -65355.77788458
entropy T*S EENTRO = -0.00030607
eigenvalues EBANDS = -2492.91286759
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.17829975 eV
energy without entropy = -402.17799367 energy(sigma->0) = -402.17819772
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14240
total energy-change (2. order) :-0.6617621E-01 (-0.2944918E-03)
number of electron 674.0000011 magnetization 0.5299600
augmentation part 200.2734043 magnetization 0.4301468
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.232843 electrons x Angstroem
Tr[quadrupol] -14379.006663
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001586 eV
added-field ion interaction -13.695259 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24777E+00 rms(broyden)= 0.24776E+00
rms(prec ) = 0.32478E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8017
4.7416 4.7416 2.1901 1.5378 1.5378 1.4718 1.4718 1.2937 1.2937 1.1168
0.6214 0.6214 0.6809 0.6809 0.6591 0.5739 0.5739 0.5185 0.4821 0.4821
0.1399 0.1399 0.0729 0.4151 0.3599 0.3599 0.3306 0.3189 0.1564 0.1608
0.1660 0.3064 0.2791 0.2724 0.1961 0.2079 0.2079 0.2201 0.2382 0.2298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.95549280
Ewald energy TEWEN = 356657.78046576
-Hartree energ DENC = -406584.86785813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.49200115
PAW double counting = 66979.17761425 -65359.40376358
entropy T*S EENTRO = -0.00044764
eigenvalues EBANDS = -2498.32861388
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.24447596 eV
energy without entropy = -402.24402832 energy(sigma->0) = -402.24432675
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15903
total energy-change (2. order) :-0.1157763E+00 (-0.1077042E-02)
number of electron 674.0000011 magnetization 0.1413749
augmentation part 200.2749815 magnetization 0.0965724
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.231344 electrons x Angstroem
Tr[quadrupol] -14379.034993
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001566 eV
added-field ion interaction -12.916863 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25573E+00 rms(broyden)= 0.25572E+00
rms(prec ) = 0.31815E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8115
4.8563 4.8563 2.1730 1.5953 1.5953 1.6538 1.4322 1.4322 1.2728 0.9638
0.7348 0.7348 0.6087 0.6087 0.6852 0.6852 0.5932 0.5932 0.4984 0.4984
0.5229 0.1317 0.1317 0.0742 0.4039 0.3463 0.3463 0.1564 0.1608 0.1662
0.3243 0.3155 0.2790 0.2698 0.2698 0.2060 0.2060 0.2056 0.2410 0.2186
0.2229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.73390914
Ewald energy TEWEN = 356657.78046576
-Hartree energ DENC = -406582.40650269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.34374606
PAW double counting = 66989.95493483 -65370.22142850
entropy T*S EENTRO = -0.00043258
eigenvalues EBANDS = -2501.49557756
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.36025222 eV
energy without entropy = -402.35981963 energy(sigma->0) = -402.36010802
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15836
total energy-change (2. order) :-0.8253009E-01 (-0.7944513E-03)
number of electron 674.0000011 magnetization -0.2459121
augmentation part 200.2866041 magnetization -0.2267691
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.216154 electrons x Angstroem
Tr[quadrupol] -14378.884481
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001367 eV
added-field ion interaction -11.423816 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26347E+00 rms(broyden)= 0.26347E+00
rms(prec ) = 0.31175E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8340
5.6599 4.5486 2.5324 1.5667 1.5667 1.8807 1.4463 1.4463 1.3132 1.0304
1.0304 0.7110 0.7110 0.6214 0.6214 0.6571 0.6008 0.6008 0.5229 0.4788
0.4788 0.1540 0.1540 0.0661 0.3986 0.3937 0.3419 0.3419 0.3214 0.2937
0.2812 0.2812 0.1563 0.1612 0.1646 0.1873 0.1873 0.2459 0.2100 0.2100
0.2196 0.2317
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.22715503
Ewald energy TEWEN = 356657.78046576
-Hartree energ DENC = -406576.68058695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.21756778
PAW double counting = 66991.55558513 -65371.86196941
entropy T*S EENTRO = -0.00026607
eigenvalues EBANDS = -2508.63136689
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.44278231 eV
energy without entropy = -402.44251624 energy(sigma->0) = -402.44269362
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16423
total energy-change (2. order) :-0.4388719E-01 (-0.1030034E-02)
number of electron 674.0000011 magnetization -0.1072348
augmentation part 200.3189254 magnetization -0.0300696
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.170952 electrons x Angstroem
Tr[quadrupol] -14378.530290
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000855 eV
added-field ion interaction -9.034891 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23852E+00 rms(broyden)= 0.23852E+00
rms(prec ) = 0.26295E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8395
5.1979 5.1979 2.7265 1.4420 1.4420 1.6390 1.6390 1.5005 1.5005 1.2824
1.0180 0.6302 0.6302 0.6991 0.6991 0.6697 0.6697 0.5801 0.5801 0.1690
0.1690 0.4575 0.4575 0.4728 0.0683 0.4218 0.3361 0.3361 0.3233 0.3233
0.3110 0.1562 0.1605 0.1659 0.1901 0.1925 0.1925 0.2789 0.2666 0.2084
0.2215 0.2334 0.2426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.61659143
Ewald energy TEWEN = 356657.78046576
-Hartree energ DENC = -406565.49836219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.10211791
PAW double counting = 66982.11001200 -65362.47134977
entropy T*S EENTRO = 0.00008998
eigenvalues EBANDS = -2522.07686793
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.48666950 eV
energy without entropy = -402.48675948 energy(sigma->0) = -402.48669949
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15404
total energy-change (2. order) :-0.7582774E-01 (-0.9541741E-03)
number of electron 674.0000011 magnetization 0.0698100
augmentation part 200.3333305 magnetization 0.1215397
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.136284 electrons x Angstroem
Tr[quadrupol] -14377.985407
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000543 eV
added-field ion interaction -8.015911 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18969E+00 rms(broyden)= 0.18968E+00
rms(prec ) = 0.21171E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8580
5.5526 5.5526 2.7733 1.3370 1.3370 1.8702 1.8702 1.4349 1.4349 1.2682
0.9568 0.7905 0.7905 0.6915 0.6915 0.5793 0.5793 0.6070 0.5813 0.5813
0.5317 0.4704 0.4704 0.1902 0.1902 0.0692 0.4112 0.3492 0.3492 0.3197
0.3197 0.1560 0.1596 0.1657 0.1884 0.1884 0.1893 0.2966 0.2779 0.2735
0.2092 0.2212 0.2319 0.2435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.63588379
Ewald energy TEWEN = 356657.78046576
-Hartree energ DENC = -406555.51221144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.01870477
PAW double counting = 66972.01908535 -65352.38510965
entropy T*S EENTRO = 0.00021969
eigenvalues EBANDS = -2533.07016882
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.56249724 eV
energy without entropy = -402.56271693 energy(sigma->0) = -402.56257047
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15220
total energy-change (2. order) :-0.2990199E-01 (-0.9627150E-03)
number of electron 674.0000011 magnetization 0.0161466
augmentation part 200.3461710 magnetization 0.0386618
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.105585 electrons x Angstroem
Tr[quadrupol] -14377.558934
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000326 eV
added-field ion interaction -6.210280 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14377E+00 rms(broyden)= 0.14374E+00
rms(prec ) = 0.16430E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8062
6.4293 2.3525 2.3525 1.2394 1.2394 1.7100 1.7100 1.2027 1.2027 1.1926
1.0697 0.9094 0.5636 0.5636 0.6445 0.6445 0.6214 0.6214 0.5426 0.2007
0.2007 0.4963 0.0618 0.4295 0.3547 0.3487 0.3280 0.3280 0.3140 0.1563
0.1610 0.1854 0.1854 0.2028 0.2028 0.2793 0.2748 0.2373 0.2436 0.2450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.44173194
Ewald energy TEWEN = 356657.78046576
-Hartree energ DENC = -406546.37938001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.98301520
PAW double counting = 66960.06569247 -65340.43031869
entropy T*S EENTRO = 0.00036061
eigenvalues EBANDS = -2544.00459982
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.59239923 eV
energy without entropy = -402.59275984 energy(sigma->0) = -402.59251943
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14717
total energy-change (2. order) : 0.1206858E-01 (-0.5392794E-03)
number of electron 674.0000011 magnetization -0.0183318
augmentation part 200.3595700 magnetization 0.0199583
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.096302 electrons x Angstroem
Tr[quadrupol] -14377.508782
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000271 eV
added-field ion interaction -5.664262 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10580E+00 rms(broyden)= 0.10574E+00
rms(prec ) = 0.12305E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8222
7.0785 2.3457 2.3457 1.3385 1.3385 1.7615 1.6638 1.2164 1.2164 1.1483
1.1483 0.9069 0.6602 0.6602 0.6458 0.6458 0.6319 0.6319 0.1680 0.1680
0.5492 0.5492 0.0652 0.4126 0.3597 0.3597 0.3547 0.1566 0.1613 0.1837
0.1858 0.1956 0.3314 0.3181 0.2215 0.2967 0.2383 0.2441 0.2640 0.2640
0.2787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.98780394
Ewald energy TEWEN = 356657.78046576
-Hartree energ DENC = -406543.78576599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.00254510
PAW double counting = 66941.18791576 -65321.52937422
entropy T*S EENTRO = 0.00129786
eigenvalues EBANDS = -2547.17585218
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.58033065 eV
energy without entropy = -402.58162851 energy(sigma->0) = -402.58076327
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12460
total energy-change (2. order) :-0.9736698E-02 (-0.8437070E-04)
number of electron 674.0000011 magnetization 0.1210126
augmentation part 200.3668301 magnetization 0.1709993
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.085663 electrons x Angstroem
Tr[quadrupol] -14377.315520
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000215 eV
added-field ion interaction -5.038524 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98028E-01 rms(broyden)= 0.98019E-01
rms(prec ) = 0.11529E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8320
7.1523 2.3146 2.3146 1.6040 1.6040 1.8350 1.6447 1.2560 1.2560 1.2054
1.2054 0.8740 0.6777 0.6777 0.6947 0.6947 0.6383 0.6160 0.6160 0.1762
0.1762 0.5220 0.0620 0.4115 0.3803 0.3803 0.3547 0.1564 0.1615 0.3311
0.1841 0.1880 0.2061 0.2061 0.3178 0.3065 0.2232 0.2869 0.2824 0.2632
0.2425 0.2453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.61359903
Ewald energy TEWEN = 356657.78046576
-Hartree energ DENC = -406539.45308716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.97987374
PAW double counting = 66934.64219284 -65314.99454917
entropy T*S EENTRO = 0.00159176
eigenvalues EBANDS = -2552.11078746
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.59006735 eV
energy without entropy = -402.59165911 energy(sigma->0) = -402.59059794
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14410
total energy-change (2. order) :-0.6521757E-02 (-0.5070822E-03)
number of electron 674.0000011 magnetization 0.1677664
augmentation part 200.3950568 magnetization 0.2110176
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.065080 electrons x Angstroem
Tr[quadrupol] -14376.984436
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000124 eV
added-field ion interaction -3.827841 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51520E-01 rms(broyden)= 0.51206E-01
rms(prec ) = 0.67441E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8440
7.2583 1.9928 1.9928 2.3162 2.3162 1.7726 1.4493 1.4493 1.2104 1.2104
1.2529 0.8732 0.7356 0.7356 0.7225 0.7225 0.6350 0.6011 0.6011 0.1539
0.1539 0.0643 0.4980 0.4428 0.4428 0.4123 0.3710 0.1566 0.1615 0.1837
0.1873 0.1873 0.3422 0.3149 0.3149 0.3142 0.2080 0.2247 0.2836 0.2788
0.2547 0.2455 0.2455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.82437278
Ewald energy TEWEN = 356657.78046576
-Hartree energ DENC = -406532.00453847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.97319360
PAW double counting = 66917.46640401 -65297.81505004
entropy T*S EENTRO = 0.00223261
eigenvalues EBANDS = -2560.77430268
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.59658911 eV
energy without entropy = -402.59882171 energy(sigma->0) = -402.59733331
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13331
total energy-change (2. order) :-0.3410756E-01 (-0.1948812E-03)
number of electron 674.0000011 magnetization 0.0778674
augmentation part 200.4400873 magnetization 0.0298767
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.056636 electrons x Angstroem
Tr[quadrupol] -14376.724482
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000094 eV
added-field ion interaction -3.331188 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78149E-01 rms(broyden)= 0.77382E-01
rms(prec ) = 0.88955E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8511
7.3136 2.0973 2.0973 2.3970 2.3970 1.9400 1.2355 1.2355 1.3076 1.3076
1.3144 0.8841 0.8841 0.8755 0.7144 0.7144 0.1365 0.1365 0.6427 0.6159
0.6159 0.0647 0.5111 0.5111 0.4154 0.4154 0.4197 0.1566 0.1615 0.1800
0.1865 0.1865 0.1996 0.3406 0.3406 0.3146 0.3146 0.3178 0.2301 0.2449
0.2468 0.2749 0.2749 0.2791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.32105589
Ewald energy TEWEN = 356657.78046576
-Hartree energ DENC = -406526.40963948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.93569221
PAW double counting = 66905.87427078 -65286.22178655
entropy T*S EENTRO = -0.00109244
eigenvalues EBANDS = -2566.86029615
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.63069666 eV
energy without entropy = -402.62960423 energy(sigma->0) = -402.63033252
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 75) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12090
total energy-change (2. order) :-0.3196016E-01 (-0.1051480E-03)
number of electron 674.0000011 magnetization 0.0786754
augmentation part 200.3934617 magnetization 0.0837151
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.064461 electrons x Angstroem
Tr[quadrupol] -14376.740778
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000122 eV
added-field ion interaction -3.791471 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58536E-01 rms(broyden)= 0.58004E-01
rms(prec ) = 0.76790E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7975
5.9478 2.4409 1.8430 1.8430 1.8987 1.5180 1.5180 1.2259 1.2259 0.8759
0.8759 0.8779 0.8779 0.6723 0.6723 0.6584 0.5646 0.4165 0.4165 0.3728
0.3728 0.4136 0.4136 0.0987 0.0987 0.3500 0.3500 0.1563 0.1617 0.3257
0.1851 0.1851 0.2124 0.2061 0.2370 0.2448 0.3070 0.2696 0.2884 0.2825
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.86074510
Ewald energy TEWEN = 356657.78046576
-Hartree energ DENC = -406526.46865727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.88695047
PAW double counting = 66909.73948587 -65290.09280126
entropy T*S EENTRO = 0.00268524
eigenvalues EBANDS = -2566.32216404
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.66265682 eV
energy without entropy = -402.66534206 energy(sigma->0) = -402.66355190
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 76) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15128
total energy-change (2. order) :-0.8601144E-01 (-0.4671390E-03)
number of electron 674.0000011 magnetization 0.1437480
augmentation part 200.6107219 magnetization -0.3432025
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.043034 electrons x Angstroem
Tr[quadrupol] -14376.572206
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000054 eV
added-field ion interaction -2.531165 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43196E+00 rms(broyden)= 0.42926E+00
rms(prec ) = 0.46065E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7970
6.1640 2.8089 1.7462 1.7462 1.8742 1.4850 1.4850 1.2298 1.2298 0.9020
0.9020 0.9466 0.5284 0.5284 0.7833 0.6759 0.6759 0.6497 0.5972 0.0142
0.0942 0.4597 0.4125 0.3754 0.3754 0.1564 0.1613 0.1690 0.1827 0.3447
0.3447 0.2060 0.2104 0.2201 0.3281 0.3091 0.3091 0.2457 0.2584 0.2584
0.2823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.12111858
Ewald energy TEWEN = 356657.78046576
-Hartree energ DENC = -406519.70250406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.83044253
PAW double counting = 66904.58743600 -65284.98541717
entropy T*S EENTRO = -0.00211090
eigenvalues EBANDS = -2574.32873231
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.74866826 eV
energy without entropy = -402.74655736 energy(sigma->0) = -402.74796463
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 77) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12797
total energy-change (2. order) :-0.7108260E-02 (-0.2632047E-03)
number of electron 674.0000011 magnetization 0.0808151
augmentation part 200.6261312 magnetization -0.5649446
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.037915 electrons x Angstroem
Tr[quadrupol] -14376.502831
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000042 eV
added-field ion interaction -2.343199 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48802E+00 rms(broyden)= 0.48767E+00
rms(prec ) = 0.51923E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7888
6.1784 2.8310 1.8933 1.6774 1.6774 1.6489 1.6489 1.2357 1.2357 0.8724
0.8724 0.9407 0.5456 0.5456 0.8270 0.1038 0.6699 0.6699 0.6504 0.5523
0.4963 0.0797 0.1053 0.4159 0.3560 0.3560 0.3504 0.3504 0.1563 0.1614
0.1819 0.1819 0.2079 0.2079 0.2316 0.2452 0.2591 0.3263 0.3110 0.3086
0.2778 0.2876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.30909647
Ewald energy TEWEN = 356657.78046576
-Hartree energ DENC = -406518.52540326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.83195463
PAW double counting = 66905.95998578 -65286.35416211
entropy T*S EENTRO = 0.00111106
eigenvalues EBANDS = -2575.70945817
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.75577652 eV
energy without entropy = -402.75688758 energy(sigma->0) = -402.75614688
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 78) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11991
total energy-change (2. order) : 0.5817961E-01 (-0.1326188E-03)
number of electron 674.0000011 magnetization 0.0968950
augmentation part 200.5695874 magnetization -0.3790732
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.045680 electrons x Angstroem
Tr[quadrupol] -14376.590503
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000061 eV
added-field ion interaction -2.823059 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36457E+00 rms(broyden)= 0.36442E+00
rms(prec ) = 0.38635E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7840
6.1967 2.6962 1.8741 1.8741 1.6087 1.6087 1.4624 1.4624 1.2088 0.9909
0.9909 0.3766 0.3766 0.8352 0.8352 0.1150 0.5997 0.5997 0.6504 0.6276
0.6276 0.5520 0.5294 0.0937 0.4139 0.3547 0.3547 0.3447 0.1489 0.1560
0.1611 0.1865 0.1865 0.3218 0.3077 0.3077 0.2022 0.2192 0.2381 0.2381
0.2336 0.2637 0.2795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.82921784
Ewald energy TEWEN = 356657.78046576
-Hartree energ DENC = -406519.99928472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.84318341
PAW double counting = 66907.51778315 -65287.91444343
entropy T*S EENTRO = -0.00196953
eigenvalues EBANDS = -2573.70318272
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.69759691 eV
energy without entropy = -402.69562739 energy(sigma->0) = -402.69694041
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 79) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12124
total energy-change (2. order) :-0.1680046E-01 (-0.8852669E-04)
number of electron 674.0000011 magnetization 0.1072959
augmentation part 200.4985921 magnetization -0.2073122
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.054535 electrons x Angstroem
Tr[quadrupol] -14376.595303
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000087 eV
added-field ion interaction -3.370315 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20561E+00 rms(broyden)= 0.20475E+00
rms(prec ) = 0.21390E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8158
6.1467 3.0678 2.2720 1.8550 1.8550 1.9010 1.3955 1.3955 1.2832 1.1118
1.1118 0.5646 0.5646 0.8221 0.8221 0.0814 0.6363 0.6363 0.6611 0.6308
0.6308 0.5224 0.5224 0.0933 0.4352 0.3662 0.3662 0.1566 0.1636 0.1611
0.3477 0.1876 0.1876 0.2024 0.2205 0.2396 0.2396 0.2326 0.3325 0.3229
0.2648 0.3081 0.2808 0.2960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.28193546
Ewald energy TEWEN = 356657.78046576
-Hartree energ DENC = -406520.42696625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.80872238
PAW double counting = 66909.67562558 -65290.07112065
entropy T*S EENTRO = -0.00270055
eigenvalues EBANDS = -2572.71099242
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.71439738 eV
energy without entropy = -402.71169683 energy(sigma->0) = -402.71349720
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 80) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12451
total energy-change (2. order) :-0.5488372E-01 (-0.1319801E-03)
number of electron 674.0000011 magnetization 0.0798807
augmentation part 200.5605673 magnetization -0.4203984
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.058918 electrons x Angstroem
Tr[quadrupol] -14376.595279
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000102 eV
added-field ion interaction -3.465396 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34977E+00 rms(broyden)= 0.34956E+00
rms(prec ) = 0.36873E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7733
5.1352 2.4025 2.4025 1.7157 1.7157 1.3813 1.3813 1.0980 1.0980 1.1002
0.5180 0.5180 0.9405 0.8537 0.0778 0.6461 0.6461 0.5391 0.5391 0.5612
0.5612 0.1111 0.3984 0.3984 0.3764 0.3764 0.3520 0.1611 0.1685 0.1927
0.1927 0.2017 0.2349 0.2349 0.2361 0.3223 0.3068 0.2891 0.2820 0.2650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.18684023
Ewald energy TEWEN = 356657.78046576
-Hartree energ DENC = -406518.85394805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.77497745
PAW double counting = 66903.24535463 -65283.64528497
entropy T*S EENTRO = -0.00163681
eigenvalues EBANDS = -2574.20668266
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.76928110 eV
energy without entropy = -402.76764429 energy(sigma->0) = -402.76873549
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 81) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12482
total energy-change (2. order) : 0.1114657E-01 (-0.9574320E-04)
number of electron 674.0000011 magnetization 0.0627085
augmentation part 200.5626184 magnetization -0.4009723
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.064520 electrons x Angstroem
Tr[quadrupol] -14376.675837
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000122 eV
added-field ion interaction -3.794889 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34282E+00 rms(broyden)= 0.34282E+00
rms(prec ) = 0.36330E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7649
5.0586 2.4038 2.4038 1.7638 1.7638 1.3881 1.3881 1.1209 1.1209 1.1039
0.5555 0.5555 0.9696 0.8449 0.1114 0.6612 0.6612 0.5367 0.5367 0.5559
0.5559 0.0955 0.3908 0.3908 0.1457 0.3616 0.3616 0.3623 0.1612 0.1827
0.1827 0.1997 0.2118 0.2379 0.2526 0.2526 0.2776 0.2856 0.3051 0.3138
0.3297
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.85732716
Ewald energy TEWEN = 356657.78046576
-Hartree energ DENC = -406519.15684186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.78025149
PAW double counting = 66899.54495975 -65279.94442063
entropy T*S EENTRO = -0.00200601
eigenvalues EBANDS = -2573.56850350
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.75813452 eV
energy without entropy = -402.75612851 energy(sigma->0) = -402.75746585
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 82) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10600
total energy-change (2. order) : 0.8325909E-02 (-0.2700576E-04)
number of electron 674.0000011 magnetization 0.0374850
augmentation part 200.5292618 magnetization -0.3078150
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.067685 electrons x Angstroem
Tr[quadrupol] -14376.684211
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000134 eV
added-field ion interaction -3.981098 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25828E+00 rms(broyden)= 0.25810E+00
rms(prec ) = 0.27305E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7611
5.0266 2.3881 2.3881 1.8671 1.8671 1.3932 1.3932 1.1630 1.1630 1.0853
1.0853 0.2088 0.6206 0.6206 0.7854 0.6865 0.6587 0.5330 0.5330 0.5599
0.5599 0.2543 0.2543 0.3881 0.3881 0.1048 0.1218 0.3705 0.3419 0.3147
0.3147 0.1612 0.1779 0.1779 0.1827 0.2056 0.3071 0.2860 0.2778 0.2684
0.2411 0.2411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.67110598
Ewald energy TEWEN = 356657.78046576
-Hartree energ DENC = -406519.23590527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.77603067
PAW double counting = 66899.95484952 -65280.35733431
entropy T*S EENTRO = -0.00290812
eigenvalues EBANDS = -2573.28674616
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.74980861 eV
energy without entropy = -402.74690049 energy(sigma->0) = -402.74883924
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 83) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10677
total energy-change (2. order) : 0.2290264E-02 (-0.5310825E-04)
number of electron 674.0000011 magnetization 0.0358052
augmentation part 200.4773536 magnetization -0.1227898
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.072384 electrons x Angstroem
Tr[quadrupol] -14376.711294
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000153 eV
added-field ion interaction -4.041475 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12586E+00 rms(broyden)= 0.12466E+00
rms(prec ) = 0.13127E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7528
5.1214 2.3464 2.3464 1.6360 1.6360 1.6703 1.1495 1.1495 1.1934 1.0874
1.0874 0.8121 0.8121 0.3096 0.7855 0.6635 0.6635 0.5725 0.5725 0.5351
0.5351 0.4274 0.4274 0.2187 0.2187 0.1100 0.1127 0.3720 0.3720 0.1618
0.1724 0.1724 0.1874 0.1782 0.3457 0.3231 0.3064 0.2353 0.2465 0.2771
0.2771 0.2773 0.2653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.61070976
Ewald energy TEWEN = 356657.78046576
-Hartree energ DENC = -406519.78233266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.76967511
PAW double counting = 66900.89632613 -65281.29768446
entropy T*S EENTRO = -0.00204572
eigenvalues EBANDS = -2572.67326559
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.74751835 eV
energy without entropy = -402.74547263 energy(sigma->0) = -402.74683644
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 84) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11107
total energy-change (2. order) :-0.1345999E-01 (-0.6836517E-04)
number of electron 674.0000011 magnetization 0.0383764
augmentation part 200.4827984 magnetization -0.0667510
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.071788 electrons x Angstroem
Tr[quadrupol] -14376.715962
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000151 eV
added-field ion interaction -4.008196 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11635E+00 rms(broyden)= 0.11617E+00
rms(prec ) = 0.12536E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7534
5.1330 2.3748 2.3748 1.6464 1.5327 1.5327 1.2517 1.2517 0.3926 0.9182
0.9182 1.1863 1.1048 1.1048 0.7874 0.6830 0.6830 0.6342 0.5639 0.5410
0.4870 0.4870 0.4580 0.0734 0.2233 0.2233 0.1091 0.3756 0.3756 0.1622
0.1695 0.1775 0.1775 0.1864 0.3434 0.2331 0.2412 0.3230 0.3081 0.3081
0.2586 0.2742 0.2794 0.2794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.64399053
Ewald energy TEWEN = 356657.78046576
-Hartree energ DENC = -406519.82769938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.76538630
PAW double counting = 66901.01239815 -65281.41473493
entropy T*S EENTRO = -0.00286001
eigenvalues EBANDS = -2572.66855807
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.76097833 eV
energy without entropy = -402.75811832 energy(sigma->0) = -402.76002500
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 85) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9598
total energy-change (2. order) :-0.2542413E-02 (-0.1710219E-04)
number of electron 674.0000011 magnetization 0.0444486
augmentation part 200.4707183 magnetization -0.0270702
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.072009 electrons x Angstroem
Tr[quadrupol] -14376.726343
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000152 eV
added-field ion interaction -4.020535 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88456E-01 rms(broyden)= 0.88352E-01
rms(prec ) = 0.95562E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7861
5.2222 2.8423 1.8716 1.8716 1.4982 1.4982 1.4180 1.1898 1.1898 0.8714
0.8714 0.3235 1.0502 0.8122 0.7379 0.7379 0.6295 0.5970 0.5065 0.4874
0.2098 0.2098 0.1000 0.1128 0.4029 0.4029 0.3365 0.3365 0.3548 0.3548
0.1699 0.1836 0.1900 0.2122 0.2378 0.3131 0.2525 0.2701 0.2828 0.2853
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.63165090
Ewald energy TEWEN = 356657.78046576
-Hartree energ DENC = -406520.17017719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.76445544
PAW double counting = 66902.20151922 -65282.60219755
entropy T*S EENTRO = -0.00217528
eigenvalues EBANDS = -2572.31769537
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.76352075 eV
energy without entropy = -402.76134547 energy(sigma->0) = -402.76279565
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 86) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9989
total energy-change (2. order) : 0.2720132E-02 (-0.2491622E-04)
number of electron 674.0000011 magnetization 0.0502927
augmentation part 200.4428666 magnetization 0.0369349
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.073206 electrons x Angstroem
Tr[quadrupol] -14376.746622
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000157 eV
added-field ion interaction -4.087373 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33697E-01 rms(broyden)= 0.32855E-01
rms(prec ) = 0.34919E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7844
5.4372 2.8163 1.8763 1.8763 1.5130 1.5130 1.4694 1.1614 1.1614 0.9003
0.9003 0.3218 1.0513 0.8162 0.7369 0.7369 0.6426 0.6202 0.5173 0.4922
0.0857 0.0988 0.3835 0.3835 0.4197 0.2914 0.2914 0.3775 0.3554 0.1739
0.1739 0.1837 0.1911 0.2144 0.3317 0.2414 0.3007 0.2654 0.2654 0.2878
0.2826
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.56480810
Ewald energy TEWEN = 356657.78046576
-Hartree energ DENC = -406520.84889175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.76585678
PAW double counting = 66904.90637380 -65285.30402829
entropy T*S EENTRO = -0.00006742
eigenvalues EBANDS = -2571.57595092
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.76080061 eV
energy without entropy = -402.76073319 energy(sigma->0) = -402.76077814
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 87) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10477
total energy-change (2. order) : 0.6588380E-03 (-0.3141004E-04)
number of electron 674.0000011 magnetization 0.0666465
augmentation part 200.4366142 magnetization 0.0676773
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.071797 electrons x Angstroem
Tr[quadrupol] -14376.731834
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000151 eV
added-field ion interaction -4.008740 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20697E-01 rms(broyden)= 0.20470E-01
rms(prec ) = 0.21425E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7949
5.8577 2.8158 2.0968 2.0968 1.3319 1.3319 1.5380 1.0159 1.0159 1.1209
1.1209 1.0698 0.3300 0.8091 0.7305 0.7305 0.6616 0.6261 0.4815 0.4815
0.5153 0.5153 0.0766 0.1018 0.4200 0.2852 0.2852 0.3796 0.3566 0.1692
0.1753 0.1845 0.1898 0.2036 0.3302 0.2425 0.2964 0.2964 0.2670 0.2822
0.2751 0.2751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.64344677
Ewald energy TEWEN = 356657.78046576
-Hartree energ DENC = -406520.79896720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.76719858
PAW double counting = 66906.42870205 -65286.82370858
entropy T*S EENTRO = 0.00046754
eigenvalues EBANDS = -2571.70838001
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.76014178 eV
energy without entropy = -402.76060931 energy(sigma->0) = -402.76029762
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 88) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10063
total energy-change (2. order) :-0.3666610E-02 (-0.2019436E-04)
number of electron 674.0000011 magnetization 0.0781511
augmentation part 200.4438109 magnetization 0.0625381
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.068949 electrons x Angstroem
Tr[quadrupol] -14376.694449
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000139 eV
added-field ion interaction -3.849678 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29698E-01 rms(broyden)= 0.29673E-01
rms(prec ) = 0.32272E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8055
5.9276 2.9345 1.5535 1.5535 2.0934 2.0934 1.4850 1.0454 1.0454 1.1670
1.1670 1.0766 0.3308 0.7996 0.7391 0.7391 0.6116 0.6116 0.6241 0.6241
0.4818 0.4818 0.4612 0.0778 0.1004 0.3893 0.2909 0.2909 0.1725 0.1725
0.1840 0.1840 0.1995 0.3606 0.3531 0.2213 0.3304 0.2510 0.2611 0.2941
0.2941 0.2818 0.2818
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.80252102
Ewald energy TEWEN = 356657.78046576
-Hartree energ DENC = -406520.10946032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.76440678
PAW double counting = 66907.38842240 -65287.78156463
entropy T*S EENTRO = -0.00017672
eigenvalues EBANDS = -2572.55905599
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.76380839 eV
energy without entropy = -402.76363167 energy(sigma->0) = -402.76374948
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 89) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9348
total energy-change (2. order) :-0.1181939E-01 (-0.1219875E-04)
number of electron 674.0000011 magnetization 0.0864639
augmentation part 200.4390628 magnetization 0.0529355
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.070690 electrons x Angstroem
Tr[quadrupol] -14376.698137
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000146 eV
added-field ion interaction -3.946915 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26253E-01 rms(broyden)= 0.26228E-01
rms(prec ) = 0.27791E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8072
5.9365 3.0269 1.6390 1.6390 2.0421 2.0421 1.4191 1.4191 1.0330 1.0330
0.3305 1.0745 1.0745 0.8677 0.7740 0.7740 0.7191 0.7191 0.6151 0.5786
0.4887 0.4887 0.5008 0.0769 0.1003 0.4111 0.3716 0.2964 0.2964 0.1656
0.1740 0.1776 0.1908 0.1908 0.2083 0.3535 0.2368 0.2488 0.3312 0.2641
0.3061 0.3061 0.2871 0.2871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.70527672
Ewald energy TEWEN = 356657.78046576
-Hartree energ DENC = -406520.04734111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.75280335
PAW double counting = 66909.35208426 -65289.74162771
entropy T*S EENTRO = 0.00016711
eigenvalues EBANDS = -2572.52808948
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.77562778 eV
energy without entropy = -402.77579489 energy(sigma->0) = -402.77568348
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 90) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8918
total energy-change (2. order) :-0.1610448E-01 (-0.1003750E-04)
number of electron 674.0000011 magnetization 0.0814010
augmentation part 200.4433668 magnetization 0.0191995
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.073832 electrons x Angstroem
Tr[quadrupol] -14376.726297
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000159 eV
added-field ion interaction -3.902063 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41296E-01 rms(broyden)= 0.41243E-01
rms(prec ) = 0.43528E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7818
5.0274 2.6700 1.6145 1.6145 1.5935 1.5935 1.6464 1.4376 0.2537 1.0322
1.0322 0.9337 0.9337 0.7915 0.7915 0.7067 0.6263 0.5959 0.0753 0.0878
0.4708 0.4708 0.4639 0.4639 0.3945 0.3945 0.1658 0.1737 0.1848 0.1848
0.1890 0.2046 0.3629 0.3430 0.3430 0.2478 0.2747 0.2859 0.2974 0.2974
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.75011537
Ewald energy TEWEN = 356657.78046576
-Hartree energ DENC = -406519.99123508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.73870361
PAW double counting = 66910.52951583 -65290.91463656
entropy T*S EENTRO = -0.00022047
eigenvalues EBANDS = -2572.63507403
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.79173226 eV
energy without entropy = -402.79151179 energy(sigma->0) = -402.79165877
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 91) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7977
total energy-change (2. order) :-0.1478940E-01 (-0.4969542E-05)
number of electron 674.0000011 magnetization 0.0641829
augmentation part 200.4449787 magnetization -0.0038914
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.077284 electrons x Angstroem
Tr[quadrupol] -14376.741371
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000175 eV
added-field ion interaction -4.084495 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44750E-01 rms(broyden)= 0.44742E-01
rms(prec ) = 0.47350E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7912
5.1074 2.7968 1.5752 1.5752 1.7465 1.7465 1.6456 1.5578 1.1367 0.2449
1.0020 0.9558 0.9558 0.7921 0.7921 0.8005 0.6313 0.5937 0.5121 0.5121
0.4556 0.4556 0.0761 0.0884 0.4066 0.4066 0.3686 0.3509 0.3509 0.1653
0.1714 0.1812 0.1812 0.1889 0.2020 0.3179 0.2974 0.2974 0.2858 0.2480
0.2634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.56766821
Ewald energy TEWEN = 356657.78046576
-Hartree energ DENC = -406519.71662907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.72293123
PAW double counting = 66910.44042298 -65290.82465860
entropy T*S EENTRO = -0.00033692
eigenvalues EBANDS = -2572.72701856
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.80652166 eV
energy without entropy = -402.80618474 energy(sigma->0) = -402.80640935
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 92) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7900
total energy-change (2. order) :-0.1136453E-01 (-0.5302752E-05)
number of electron 674.0000011 magnetization 0.0417943
augmentation part 200.4423120 magnetization -0.0302791
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.082219 electrons x Angstroem
Tr[quadrupol] -14376.768862
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000198 eV
added-field ion interaction -4.099991 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42267E-01 rms(broyden)= 0.42260E-01
rms(prec ) = 0.44057E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8124
5.6375 3.0495 1.5658 1.5658 1.7612 1.7612 1.7274 1.7274 0.2442 1.2164
0.8073 0.8073 0.9616 0.9616 0.9586 0.9038 0.6344 0.6154 0.5392 0.5392
0.0749 0.0908 0.4540 0.4540 0.4488 0.4023 0.4023 0.1663 0.1675 0.1825
0.1825 0.1880 0.1975 0.3617 0.3503 0.3403 0.2993 0.2993 0.2854 0.2802
0.2478 0.2595
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.55214901
Ewald energy TEWEN = 356657.78046576
-Hartree energ DENC = -406519.43188235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.70894898
PAW double counting = 66909.81279855 -65290.19664174
entropy T*S EENTRO = -0.00006417
eigenvalues EBANDS = -2572.99429354
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.81788619 eV
energy without entropy = -402.81782203 energy(sigma->0) = -402.81786480
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 93) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7895
total energy-change (2. order) :-0.5474156E-02 (-0.5657028E-05)
number of electron 674.0000011 magnetization 0.0358478
augmentation part 200.4356516 magnetization -0.0088634
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.087478 electrons x Angstroem
Tr[quadrupol] -14376.809266
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000224 eV
added-field ion interaction -4.101234 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25050E-01 rms(broyden)= 0.24954E-01
rms(prec ) = 0.25702E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8320
5.9428 3.4160 1.5373 1.5373 2.0549 1.7944 1.7944 1.7071 1.2556 0.8245
0.8245 0.9521 0.9521 0.9894 0.9547 0.2429 0.6381 0.6054 0.6054 0.5517
0.5517 0.4562 0.4562 0.0811 0.0892 0.3763 0.3763 0.3889 0.3889 0.3629
0.3265 0.2991 0.2991 0.2867 0.2683 0.2477 0.2593 0.1673 0.1673 0.1796
0.1832 0.1916 0.1907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.55088009
Ewald energy TEWEN = 356657.78046576
-Hartree energ DENC = -406519.29134680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.69980765
PAW double counting = 66909.71526635 -65290.09842563
entropy T*S EENTRO = 0.00050257
eigenvalues EBANDS = -2573.13114365
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.82336035 eV
energy without entropy = -402.82386292 energy(sigma->0) = -402.82352787
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 94) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7936
total energy-change (2. order) :-0.2770452E-02 (-0.6734141E-05)
number of electron 674.0000011 magnetization 0.0274293
augmentation part 200.4364312 magnetization -0.0040630
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.090135 electrons x Angstroem
Tr[quadrupol] -14376.840393
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000238 eV
added-field ion interaction -3.956868 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20685E-01 rms(broyden)= 0.20646E-01
rms(prec ) = 0.21835E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8560
6.4204 4.1940 1.5370 1.5370 2.2254 1.6980 1.6980 1.6972 1.2805 1.1175
0.2441 0.9712 0.9712 0.9578 0.8173 0.8173 0.6859 0.6859 0.6173 0.4903
0.4903 0.5185 0.5185 0.0864 0.0864 0.3903 0.3903 0.3953 0.3858 0.1676
0.1676 0.1795 0.1831 0.1933 0.1882 0.3625 0.3398 0.2464 0.2556 0.2637
0.3171 0.3007 0.2871 0.2871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.69523244
Ewald energy TEWEN = 356657.78046576
-Hartree energ DENC = -406519.24258788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.69703801
PAW double counting = 66910.50702718 -65290.88928091
entropy T*S EENTRO = 0.00041706
eigenvalues EBANDS = -2573.32507578
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.82613080 eV
energy without entropy = -402.82654787 energy(sigma->0) = -402.82626982
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 95) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7565
total energy-change (2. order) :-0.2148271E-02 (-0.3965763E-05)
number of electron 674.0000011 magnetization 0.0213970
augmentation part 200.4311398 magnetization -0.0023052
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.093293 electrons x Angstroem
Tr[quadrupol] -14376.875620
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000255 eV
added-field ion interaction -3.817157 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11725E-01 rms(broyden)= 0.11656E-01
rms(prec ) = 0.11919E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8542
6.2966 4.3075 2.2431 1.3657 1.3657 1.6781 1.6781 1.3700 1.2501 0.2877
0.9975 0.9484 0.8502 0.8502 0.6708 0.6118 0.6118 0.6136 0.5876 0.0703
0.0703 0.4621 0.3921 0.3921 0.1672 0.1716 0.1795 0.1795 0.1890 0.1993
0.3842 0.2529 0.2562 0.2635 0.3044 0.3044 0.3100 0.3249 0.3568 0.3527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.83492561
Ewald energy TEWEN = 356657.78046576
-Hartree energ DENC = -406519.38409210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.69449333
PAW double counting = 66911.30684371 -65291.68707045
entropy T*S EENTRO = 0.00086257
eigenvalues EBANDS = -2573.32534081
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.82827907 eV
energy without entropy = -402.82914164 energy(sigma->0) = -402.82856660
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 96) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7329
total energy-change (2. order) :-0.1110044E-02 (-0.2983132E-05)
number of electron 674.0000011 magnetization 0.0136920
augmentation part 200.4317688 magnetization -0.0052195
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.095099 electrons x Angstroem
Tr[quadrupol] -14376.901811
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000265 eV
added-field ion interaction -3.607332 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10601E-01 rms(broyden)= 0.10591E-01
rms(prec ) = 0.11046E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8717
6.5515 4.3915 2.6194 1.3661 1.3661 1.7781 1.7781 1.4053 1.3556 0.2752
1.0033 0.9471 0.8807 0.8807 0.6374 0.6374 0.6830 0.6407 0.5821 0.0702
0.0702 0.4596 0.4058 0.4058 0.1672 0.1716 0.1791 0.1791 0.1841 0.2014
0.3790 0.3624 0.3624 0.3564 0.3217 0.3103 0.3009 0.3009 0.2531 0.2560
0.2641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.04474155
Ewald energy TEWEN = 356657.78046576
-Hartree energ DENC = -406519.43501490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.69394368
PAW double counting = 66911.43148282 -65291.81233032
entropy T*S EENTRO = 0.00080169
eigenvalues EBANDS = -2573.48411272
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.82938912 eV
energy without entropy = -402.83019081 energy(sigma->0) = -402.82965635
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 97) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7169
total energy-change (2. order) :-0.6461542E-03 (-0.1828905E-05)
number of electron 674.0000011 magnetization 0.0078188
augmentation part 200.4305837 magnetization -0.0064375
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.096738 electrons x Angstroem
Tr[quadrupol] -14376.928528
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000274 eV
added-field ion interaction -3.380858 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78541E-02 rms(broyden)= 0.78428E-02
rms(prec ) = 0.81421E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9007
7.1896 4.5948 2.9792 1.4143 1.4143 1.7615 1.7615 1.4583 1.3667 0.2349
0.9140 0.9140 0.9371 0.9371 0.9187 0.6407 0.6407 0.6447 0.6172 0.5764
0.0641 0.0814 0.4594 0.3925 0.3925 0.4122 0.1668 0.1727 0.1778 0.1778
0.1830 0.2014 0.2523 0.2560 0.2634 0.2889 0.3014 0.3014 0.3213 0.3332
0.3590 0.3556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.27120573
Ewald energy TEWEN = 356657.78046576
-Hartree energ DENC = -406519.57404387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.69388303
PAW double counting = 66911.74527495 -65292.12603063
entropy T*S EENTRO = 0.00089131
eigenvalues EBANDS = -2573.57231487
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.83003527 eV
energy without entropy = -402.83092658 energy(sigma->0) = -402.83033237
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 98) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6473
total energy-change (2. order) :-0.4458550E-03 (-0.1186323E-05)
number of electron 674.0000011 magnetization 0.0046261
augmentation part 200.4305439 magnetization -0.0043819
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.098175 electrons x Angstroem
Tr[quadrupol] -14376.955701
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000282 eV
added-field ion interaction -3.138156 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61474E-02 rms(broyden)= 0.61332E-02
rms(prec ) = 0.65494E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9150
7.5873 4.9329 2.9129 1.4682 1.4682 1.8668 1.4209 1.4209 1.4002 1.1305
1.1305 0.9842 0.9842 0.9457 0.2086 0.6531 0.6531 0.6497 0.6019 0.5788
0.0595 0.4262 0.4262 0.0854 0.4535 0.4027 0.4027 0.1666 0.1762 0.1762
0.1830 0.1732 0.2036 0.3533 0.3533 0.3318 0.3172 0.3012 0.3012 0.2816
0.2513 0.2562 0.2632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.51389984
Ewald energy TEWEN = 356657.78046576
-Hartree energ DENC = -406519.69448313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.69398234
PAW double counting = 66911.89721901 -65292.27850235
entropy T*S EENTRO = 0.00089420
eigenvalues EBANDS = -2573.69459012
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.83048113 eV
energy without entropy = -402.83137533 energy(sigma->0) = -402.83077919
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 99) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6393
total energy-change (2. order) :-0.3320972E-03 (-0.9446575E-06)
number of electron 674.0000011 magnetization 0.0021286
augmentation part 200.4273421 magnetization -0.0012230
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.099224 electrons x Angstroem
Tr[quadrupol] -14376.996056
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000288 eV
added-field ion interaction -2.579594 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22899E-02 rms(broyden)= 0.21547E-02
rms(prec ) = 0.22615E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9332
7.8286 5.1904 3.1083 1.5001 1.5001 1.9576 1.5851 1.5851 1.4061 1.2741
1.0182 0.9201 0.9201 0.9464 0.1995 0.6776 0.6776 0.6540 0.5952 0.5952
0.5831 0.0597 0.0856 0.4675 0.4675 0.4187 0.4187 0.1667 0.1757 0.1757
0.1851 0.1733 0.1996 0.3583 0.3583 0.3417 0.3238 0.3193 0.2988 0.2988
0.2513 0.2565 0.2634 0.2763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.07245555
Ewald energy TEWEN = 356657.78046576
-Hartree energ DENC = -406519.87343466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.69361508
PAW double counting = 66912.32538822 -65292.70678735
entropy T*S EENTRO = 0.00117346
eigenvalues EBANDS = -2574.07432260
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.83081322 eV
energy without entropy = -402.83198668 energy(sigma->0) = -402.83120438
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 100) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6193
total energy-change (2. order) :-0.2206438E-03 (-0.7806973E-06)
number of electron 674.0000011 magnetization 0.0009296
augmentation part 200.4269117 magnetization 0.0017594
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.099438 electrons x Angstroem
Tr[quadrupol] -14377.057253
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000289 eV
added-field ion interaction -1.398404 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24005E-02 rms(broyden)= 0.23625E-02
rms(prec ) = 0.26002E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9444
8.1465 4.3511 2.8463 1.3749 1.3749 1.8378 1.8378 1.5294 1.3782 0.2730
1.0185 1.0185 0.8095 0.8095 0.7679 0.7679 0.6644 0.6644 0.5521 0.5521
0.0409 0.0848 0.4369 0.4196 0.3819 0.1676 0.1704 0.1796 0.1796 0.1861
0.2040 0.3599 0.3486 0.3254 0.3171 0.2991 0.2991 0.2765 0.2623 0.2609
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.25364482
Ewald energy TEWEN = 356657.78046576
-Hartree energ DENC = -406519.88759313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.69342693
PAW double counting = 66912.37778345 -65292.75944288
entropy T*S EENTRO = 0.00121326
eigenvalues EBANDS = -2575.24116539
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.83103387 eV
energy without entropy = -402.83224713 energy(sigma->0) = -402.83143829
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 101) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5600
total energy-change (2. order) :-0.1155551E-03 (-0.3104585E-06)
number of electron 674.0000011 magnetization 0.0003055
augmentation part 200.4274791 magnetization 0.0023840
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.099227 electrons x Angstroem
Tr[quadrupol] -14377.083825
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000288 eV
added-field ion interaction -0.803322 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15482E-02 rms(broyden)= 0.15385E-02
rms(prec ) = 0.16378E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9652
8.4485 4.9422 2.7870 1.3646 1.3646 1.8207 1.8207 1.7732 1.3873 0.2766
1.0836 0.9412 0.9412 0.8497 0.8497 0.6979 0.6979 0.6476 0.6476 0.0407
0.5435 0.5435 0.0904 0.4126 0.4015 0.4015 0.1668 0.1707 0.1790 0.1790
0.1859 0.2001 0.3579 0.3375 0.3258 0.3113 0.3113 0.2864 0.2631 0.2631
0.2596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.84872796
Ewald energy TEWEN = 356657.78046576
-Hartree energ DENC = -406519.83953302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.69335647
PAW double counting = 66912.32568123 -65292.70740456
entropy T*S EENTRO = 0.00116420
eigenvalues EBANDS = -2575.88424078
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.83114942 eV
energy without entropy = -402.83231362 energy(sigma->0) = -402.83153749
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 102) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5264
total energy-change (2. order) :-0.1676873E-03 (-0.3117008E-06)
number of electron 674.0000011 magnetization -0.0001179
augmentation part 200.4265510 magnetization 0.0034774
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.099675 electrons x Angstroem
Tr[quadrupol] -14376.934008
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000291 eV
added-field ion interaction -3.780890 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32465E-02 rms(broyden)= 0.32401E-02
rms(prec ) = 0.35703E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9925
9.4014 5.2653 2.7533 1.3241 1.3241 1.9063 1.8097 1.8097 1.4641 1.1899
1.0634 1.0634 0.2695 0.8416 0.8416 0.7312 0.7312 0.6383 0.6383 0.0220
0.5469 0.5469 0.0765 0.4408 0.4127 0.3962 0.3962 0.1668 0.1712 0.1774
0.1774 0.1805 0.1998 0.3596 0.3357 0.3199 0.3086 0.3086 0.2896 0.2582
0.2629 0.2629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.87115675
Ewald energy TEWEN = 356657.78046576
-Hartree energ DENC = -406519.89691177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.69335896
PAW double counting = 66912.46336661 -65292.84499658
entropy T*S EENTRO = 0.00123925
eigenvalues EBANDS = -2572.84962941
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.83131711 eV
energy without entropy = -402.83255636 energy(sigma->0) = -402.83173019
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 103) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4721
total energy-change (2. order) :-0.4832221E-04 (-0.1652645E-06)
number of electron 674.0000011 magnetization -0.0002507
augmentation part 200.4272299 magnetization 0.0032785
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.099787 electrons x Angstroem
Tr[quadrupol] -14376.873552
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000291 eV
added-field ion interaction -4.976075 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21784E-02 rms(broyden)= 0.21755E-02
rms(prec ) = 0.23217E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0004
9.6705 5.3780 2.6207 2.1351 1.3085 1.3085 1.7985 1.7985 1.3597 1.3597
1.0617 1.0617 1.0078 1.0078 0.2781 0.7355 0.7355 0.6213 0.6213 0.6496
0.0239 0.5617 0.5114 0.0769 0.4163 0.3968 0.3968 0.1667 0.1705 0.1770
0.1770 0.1806 0.1982 0.3581 0.3384 0.3384 0.3259 0.3123 0.3018 0.2893
0.2615 0.2615 0.2583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.67597109
Ewald energy TEWEN = 356657.78046576
-Hartree energ DENC = -406519.88912036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.69351298
PAW double counting = 66912.41890356 -65292.80061003
entropy T*S EENTRO = 0.00117828
eigenvalues EBANDS = -2571.66230004
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.83136543 eV
energy without entropy = -402.83254372 energy(sigma->0) = -402.83175819
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 104) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3764
total energy-change (2. order) :-0.2873522E-04 (-0.6481481E-07)
number of electron 674.0000011 magnetization 0.0001247
augmentation part 200.4271600 magnetization 0.0036113
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.099649 electrons x Angstroem
Tr[quadrupol] -14376.859292
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000291 eV
added-field ion interaction -5.266471 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22592E-02 rms(broyden)= 0.22591E-02
rms(prec ) = 0.23791E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0004
9.6450 5.4547 2.5492 2.5492 1.3200 1.3200 1.7971 1.7971 1.3503 1.2702
1.2702 1.0712 1.0129 1.0129 0.2511 0.7021 0.7021 0.6596 0.6596 0.6932
0.0068 0.6250 0.5401 0.0499 0.4693 0.3997 0.3951 0.3951 0.1659 0.1724
0.1724 0.1790 0.1790 0.1948 0.3537 0.3358 0.3131 0.3131 0.3149 0.2980
0.2747 0.2574 0.2631 0.2631
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.38557620
Ewald energy TEWEN = 356657.78046576
-Hartree energ DENC = -406519.90810961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.69351028
PAW double counting = 66912.46247810 -65292.84412143
entropy T*S EENTRO = 0.00118571
eigenvalues EBANDS = -2571.35301249
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.83139417 eV
energy without entropy = -402.83257988 energy(sigma->0) = -402.83178940
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 105) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3169
total energy-change (2. order) :-0.1430908E-04 (-0.3445079E-07)
number of electron 674.0000011 magnetization 0.0002701
augmentation part 200.4270722 magnetization 0.0028665
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.099418 electrons x Angstroem
Tr[quadrupol] -14376.857817
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000289 eV
added-field ion interaction -5.254270 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21404E-02 rms(broyden)= 0.21394E-02
rms(prec ) = 0.22878E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9957
9.4859 5.2552 2.4314 2.0021 2.0021 1.8899 1.3170 1.3170 1.3737 0.2415
0.9880 0.8169 0.8169 0.7649 0.7649 0.7659 0.7659 0.0021 0.5950 0.5950
0.0551 0.4813 0.4813 0.3824 0.3824 0.1624 0.1677 0.1677 0.1770 0.1913
0.3796 0.3258 0.3258 0.3345 0.2414 0.3014 0.2574 0.2656 0.2720 0.2854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.39777867
Ewald energy TEWEN = 356657.78046576
-Hartree energ DENC = -406519.90097343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.69349074
PAW double counting = 66912.49473063 -65292.87627555
entropy T*S EENTRO = 0.00119171
eigenvalues EBANDS = -2571.37245033
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.83140848 eV
energy without entropy = -402.83260018 energy(sigma->0) = -402.83180571
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 106) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2551
total energy-change (2. order) : 0.5510010E-06 (-0.1070868E-07)
number of electron 674.0000011 magnetization 0.0002701
augmentation part 200.4270722 magnetization 0.0028665
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.099296 electrons x Angstroem
Tr[quadrupol] -14376.856673
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000288 eV
added-field ion interaction -5.247811 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.40423841
Ewald energy TEWEN = 356657.78046576
-Hartree energ DENC = -406519.87938390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.69350601
PAW double counting = 66912.43214996 -65292.81375740
entropy T*S EENTRO = 0.00115958
eigenvalues EBANDS = -2571.40041966
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.83140793 eV
energy without entropy = -402.83256751 energy(sigma->0) = -402.83179445
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.2059 0.5201 0.7215 0.9698
(the norm of the test charge is 1.0000)
1 -73.8878 2 -73.8770 3 -73.8863 4 -73.8808 5 -73.8754
6 -73.8719 7 -73.8727 8 -73.8776 9 -73.8834 10 -73.8843
11 -73.8874 12 -73.8777 13 -73.8835 14 -73.8859 15 -73.8813
16 -73.8844 17 -74.3908 18 -74.3883 19 -74.3790 20 -74.3640
21 -74.3824 22 -74.3774 23 -74.3807 24 -74.3906 25 -74.3694
26 -74.3718 27 -74.3637 28 -74.3695 29 -74.3938 30 -74.3891
31 -74.3763 32 -74.3832 33 -74.3447 34 -74.3182 35 -74.3570
36 -74.3572 37 -74.3580 38 -74.3545 39 -74.3595 40 -74.3603
41 -74.3415 42 -74.3334 43 -74.3341 44 -74.3558 45 -74.3423
46 -74.3573 47 -74.4000 48 -74.3507 49 -73.8115 50 -73.8401
51 -73.7839 52 -73.8721 53 -73.9577 54 -73.8317 55 -73.8262
56 -73.8540 57 -73.8500 58 -73.8376 59 -73.8345 60 -73.9053
61 -73.8550 62 -73.8205 63 -73.8326 64 -73.8566 65 -37.8415
66 -41.7928 67 -41.7504 68 -42.7554 69 -77.4269 70 -76.8526
71 -76.7677 72 -77.6157 73 -95.4207
E-fermi : -0.1897 XC(G=0): -5.1019 alpha+bet : -5.3916
Fermi energy: -0.1896720516
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -28.8582 1.00000
2 -23.2223 1.00000
3 -22.5631 1.00000
4 -20.9760 1.00000
5 -13.6399 1.00000
6 -10.8385 1.00000
7 -9.9062 1.00000
8 -9.8106 1.00000
9 -9.5667 1.00000
10 -8.4652 1.00000
11 -7.9804 1.00000
12 -7.9773 1.00000
13 -7.9764 1.00000
14 -7.9686 1.00000
15 -7.9665 1.00000
16 -7.9633 1.00000
17 -7.8675 1.00000
18 -7.7279 1.00000
19 -7.3365 1.00000
20 -7.2791 1.00000
21 -7.0422 1.00000
22 -7.0405 1.00000
23 -7.0378 1.00000
24 -6.9132 1.00000
25 -6.8987 1.00000
26 -6.8974 1.00000
27 -6.8954 1.00000
28 -6.8941 1.00000
29 -6.8914 1.00000
30 -6.8892 1.00000
31 -6.8881 1.00000
32 -6.8839 1.00000
33 -6.4364 1.00000
34 -6.4357 1.00000
35 -6.4340 1.00000
36 -6.1844 1.00000
37 -6.1497 1.00000
38 -6.1479 1.00000
39 -6.1414 1.00000
40 -6.1306 1.00000
41 -6.1292 1.00000
42 -6.1265 1.00000
43 -6.1261 1.00000
44 -6.1248 1.00000
45 -6.1238 1.00000
46 -6.1215 1.00000
47 -6.1203 1.00000
48 -6.1193 1.00000
49 -6.1165 1.00000
50 -6.1151 1.00000
51 -6.0450 1.00000
52 -6.0358 1.00000
53 -6.0337 1.00000
54 -5.9870 1.00000
55 -5.9828 1.00000
56 -5.9760 1.00000
57 -5.9743 1.00000
58 -5.9696 1.00000
59 -5.9678 1.00000
60 -5.8826 1.00000
61 -5.7822 1.00000
62 -5.7719 1.00000
63 -5.7684 1.00000
64 -5.7662 1.00000
65 -5.7615 1.00000
66 -5.6520 1.00000
67 -5.6488 1.00000
68 -5.6464 1.00000
69 -5.6455 1.00000
70 -5.6408 1.00000
71 -5.6381 1.00000
72 -5.5887 1.00000
73 -5.3813 1.00000
74 -5.3078 1.00000
75 -5.3002 1.00000
76 -5.2993 1.00000
77 -5.2982 1.00000
78 -5.2957 1.00000
79 -5.2865 1.00000
80 -5.2277 1.00000
81 -5.2169 1.00000
82 -5.1877 1.00000
83 -5.1598 1.00000
84 -5.1498 1.00000
85 -5.1483 1.00000
86 -5.1464 1.00000
87 -5.1459 1.00000
88 -5.1384 1.00000
89 -5.1081 1.00000
90 -5.1076 1.00000
91 -5.0995 1.00000
92 -5.0983 1.00000
93 -5.0969 1.00000
94 -5.0848 1.00000
95 -4.7999 1.00000
96 -4.7422 1.00000
97 -4.7085 1.00000
98 -4.7034 1.00000
99 -4.7020 1.00000
100 -4.6970 1.00000
101 -4.6889 1.00000
102 -4.6416 1.00000
103 -4.6391 1.00000
104 -4.6345 1.00000
105 -4.6322 1.00000
106 -4.6319 1.00000
107 -4.6312 1.00000
108 -4.6302 1.00000
109 -4.6295 1.00000
110 -4.6267 1.00000
111 -4.6251 1.00000
112 -4.6220 1.00000
113 -4.6047 1.00000
114 -4.5213 1.00000
115 -4.4854 1.00000
116 -4.4840 1.00000
117 -4.4825 1.00000
118 -4.4817 1.00000
119 -4.4778 1.00000
120 -4.3353 1.00000
121 -4.2087 1.00000
122 -4.2044 1.00000
123 -4.1989 1.00000
124 -4.1949 1.00000
125 -4.1922 1.00000
126 -4.1891 1.00000
127 -4.1868 1.00000
128 -4.1839 1.00000
129 -4.1116 1.00000
130 -4.0983 1.00000
131 -4.0970 1.00000
132 -4.0878 1.00000
133 -4.0568 1.00000
134 -4.0443 1.00000
135 -4.0342 1.00000
136 -4.0331 1.00000
137 -4.0285 1.00000
138 -4.0228 1.00000
139 -3.9987 1.00000
140 -3.8863 1.00000
141 -3.8839 1.00000
142 -3.8806 1.00000
143 -3.8791 1.00000
144 -3.8736 1.00000
145 -3.8706 1.00000
146 -3.8695 1.00000
147 -3.8674 1.00000
148 -3.8458 1.00000
149 -3.7551 1.00000
150 -3.7533 1.00000
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152 -3.6610 1.00000
153 -3.6600 1.00000
154 -3.6549 1.00000
155 -3.6469 1.00000
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157 -3.5731 1.00000
158 -3.5663 1.00000
159 -3.5636 1.00000
160 -3.4191 1.00000
161 -3.4078 1.00000
162 -3.4052 1.00000
163 -3.4036 1.00000
164 -3.3976 1.00000
165 -3.3933 1.00000
166 -3.3544 1.00000
167 -3.3192 1.00000
168 -3.3179 1.00000
169 -3.3090 1.00000
170 -3.3024 1.00000
171 -3.3002 1.00000
172 -3.2964 1.00000
173 -3.2843 1.00000
174 -3.2607 1.00000
175 -3.2291 1.00000
176 -3.2231 1.00000
177 -3.2214 1.00000
178 -3.2154 1.00000
179 -3.2144 1.00000
180 -3.2111 1.00000
181 -3.2103 1.00000
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183 -3.2062 1.00000
184 -3.2049 1.00000
185 -3.2018 1.00000
186 -3.1983 1.00000
187 -3.1960 1.00000
188 -3.1927 1.00000
189 -3.1916 1.00000
190 -3.1908 1.00000
191 -3.1883 1.00000
192 -3.1844 1.00000
193 -3.1665 1.00000
194 -3.1286 1.00000
195 -3.0728 1.00000
196 -3.0639 1.00000
197 -3.0630 1.00000
198 -3.0569 1.00000
199 -3.0471 1.00000
200 -3.0387 1.00000
201 -3.0135 1.00000
202 -3.0026 1.00000
203 -3.0007 1.00000
204 -2.9965 1.00000
205 -2.9847 1.00000
206 -2.9567 1.00000
207 -2.9271 1.00000
208 -2.9106 1.00000
209 -2.9094 1.00000
210 -2.9071 1.00000
211 -2.8895 1.00000
212 -2.8831 1.00000
213 -2.8776 1.00000
214 -2.8646 1.00000
215 -2.7618 1.00000
216 -2.6561 1.00000
217 -2.5084 1.00000
218 -2.5069 1.00000
219 -2.5045 1.00000
220 -2.5017 1.00000
221 -2.4994 1.00000
222 -2.4987 1.00000
223 -2.4344 1.00000
224 -2.4325 1.00000
225 -2.4310 1.00000
226 -2.4255 1.00000
227 -2.4237 1.00000
228 -2.4191 1.00000
229 -2.4043 1.00000
230 -2.4009 1.00000
231 -2.3983 1.00000
232 -2.3173 1.00000
233 -2.3156 1.00000
234 -2.3050 1.00000
235 -2.2534 1.00000
236 -2.2388 1.00000
237 -2.2366 1.00000
238 -2.2340 1.00000
239 -2.2324 1.00000
240 -2.2301 1.00000
241 -2.2266 1.00000
242 -2.1405 1.00000
243 -2.1283 1.00000
244 -2.1254 1.00000
245 -2.1217 1.00000
246 -2.0156 1.00000
247 -1.8987 1.00000
248 -1.8658 1.00000
249 -1.8538 1.00000
250 -1.8528 1.00000
251 -1.8420 1.00000
252 -1.8404 1.00000
253 -1.8394 1.00000
254 -1.7859 1.00000
255 -1.7649 1.00000
256 -1.7596 1.00000
257 -1.7481 1.00000
258 -1.7457 1.00000
259 -1.7428 1.00000
260 -1.7409 1.00000
261 -1.7335 1.00000
262 -1.7081 1.00000
263 -1.7069 1.00000
264 -1.7054 1.00000
265 -1.6999 1.00000
266 -1.6957 1.00000
267 -1.6860 1.00000
268 -1.5613 1.00000
269 -1.5451 1.00000
270 -1.5432 1.00000
271 -1.5310 1.00000
272 -1.5263 1.00000
273 -1.5214 1.00000
274 -1.4891 1.00000
275 -1.4627 1.00000
276 -1.4589 1.00000
277 -1.4545 1.00000
278 -1.4280 1.00000
279 -1.4198 1.00000
280 -1.4113 1.00000
281 -1.4067 1.00000
282 -1.4052 1.00000
283 -1.4017 1.00000
284 -1.3981 1.00000
285 -1.3899 1.00000
286 -1.3749 1.00000
287 -1.2753 1.00000
288 -1.2636 1.00000
289 -1.2606 1.00000
290 -1.2563 1.00000
291 -1.2535 1.00000
292 -1.2505 1.00000
293 -1.2317 1.00000
294 -1.1455 1.00000
295 -1.1381 1.00000
296 -1.1334 1.00000
297 -0.9802 1.00000
298 -0.9557 1.00000
299 -0.9364 1.00000
300 -0.7387 1.00000
301 -0.7354 1.00000
302 -0.7275 1.00000
303 -0.7230 1.00000
304 -0.7214 1.00000
305 -0.7153 1.00000
306 -0.6707 1.00000
307 -0.6696 1.00000
308 -0.6506 1.00000
309 -0.5564 1.00000
310 -0.5434 1.00000
311 -0.5290 1.00000
312 -0.5272 1.00000
313 -0.5170 1.00000
314 -0.4749 1.00000
315 -0.4270 1.00000
316 -0.4193 1.00000
317 -0.3672 1.00000
318 -0.3252 1.00043
319 -0.3204 1.00068
320 -0.3180 1.00086
321 -0.2702 1.02259
322 -0.2182 0.90644
323 -0.2054 0.75192
324 -0.1601 0.08378
325 -0.1568 0.05563
326 -0.1528 0.02783
327 -0.1475 -0.00015
328 -0.1460 -0.00657
329 -0.1453 -0.00916
330 -0.1443 -0.01269
331 -0.1420 -0.01948
332 -0.1406 -0.02319
333 -0.1389 -0.02661
334 -0.1366 -0.03034
335 -0.1290 -0.03544
336 -0.0977 -0.01299
337 -0.0972 -0.01257
338 -0.0930 -0.00988
339 0.0134 -0.00000
340 0.0638 -0.00000
341 0.0792 -0.00000
342 0.0800 -0.00000
343 0.0817 -0.00000
344 0.0837 -0.00000
345 0.0855 -0.00000
346 0.0861 -0.00000
347 0.1043 -0.00000
348 0.1061 -0.00000
349 0.1122 -0.00000
350 0.1131 -0.00000
351 0.1164 -0.00000
352 0.1167 -0.00000
353 0.2038 -0.00000
354 0.3741 -0.00000
355 0.3747 -0.00000
356 0.3760 -0.00000
357 0.4088 -0.00000
358 0.4110 -0.00000
359 0.4184 -0.00000
360 0.4551 -0.00000
361 0.7165 -0.00000
362 0.7525 -0.00000
363 0.8001 -0.00000
364 1.6016 0.00000
365 1.8666 0.00000
366 1.8679 0.00000
367 1.8689 0.00000
368 1.8700 0.00000
369 1.8702 0.00000
370 1.8753 0.00000
371 2.1248 0.00000
372 2.1901 0.00000
373 2.1962 0.00000
374 2.2050 0.00000
375 2.2086 0.00000
376 2.2130 0.00000
377 2.2211 0.00000
378 2.2894 0.00000
379 2.3759 0.00000
380 2.3885 0.00000
381 2.3954 0.00000
382 2.4024 0.00000
383 2.4034 0.00000
384 2.4674 0.00000
385 2.5331 0.00000
386 2.5383 0.00000
387 2.5536 0.00000
388 2.7608 0.00000
389 2.8858 0.00000
390 2.8866 0.00000
391 2.9394 0.00000
392 3.2303 0.00000
393 3.4991 0.00000
394 3.5186 0.00000
395 3.5371 0.00000
396 3.5420 0.00000
397 3.6052 0.00000
398 3.6580 0.00000
399 4.4433 0.00000
400 4.4758 0.00000
401 4.4946 0.00000
402 4.5261 0.00000
403 4.5911 0.00000
404 4.7286 0.00000
405 4.9574 0.00000
406 5.2615 0.00000
407 5.3009 0.00000
408 5.3540 0.00000
409 5.3830 0.00000
410 5.4132 0.00000
411 5.4450 0.00000
412 5.4796 0.00000
413 5.6488 0.00000
414 5.7595 0.00000
415 5.7823 0.00000
416 5.8399 0.00000
417 5.8958 0.00000
418 5.9146 0.00000
419 5.9551 0.00000
420 5.9815 0.00000
421 6.0814 0.00000
422 6.1789 0.00000
423 6.2746 0.00000
424 6.3476 0.00000
425 6.3761 0.00000
426 6.4048 0.00000
427 6.4181 0.00000
428 6.4323 0.00000
429 6.6797 0.00000
430 6.7030 0.00000
431 6.7410 0.00000
432 6.7931 0.00000
433 6.8453 0.00000
434 6.8614 0.00000
435 6.9054 0.00000
436 7.0412 0.00000
437 7.1374 0.00000
438 7.1802 0.00000
439 7.1903 0.00000
440 7.2301 0.00000
441 7.2753 0.00000
442 7.3445 0.00000
443 7.3711 0.00000
444 7.3924 0.00000
445 7.4293 0.00000
446 7.4674 0.00000
447 7.5084 0.00000
448 10.5966 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -28.8581 1.00000
2 -23.2222 1.00000
3 -22.5630 1.00000
4 -20.9759 1.00000
5 -13.6398 1.00000
6 -10.8384 1.00000
7 -9.9050 1.00000
8 -9.5735 1.00000
9 -9.5611 1.00000
10 -8.8883 1.00000
11 -8.2782 1.00000
12 -8.2771 1.00000
13 -8.2274 1.00000
14 -7.8733 1.00000
15 -7.7303 1.00000
16 -7.5795 1.00000
17 -7.3872 1.00000
18 -7.3848 1.00000
19 -7.2563 1.00000
20 -7.0951 1.00000
21 -7.0589 1.00000
22 -7.0554 1.00000
23 -7.0499 1.00000
24 -7.0477 1.00000
25 -6.8710 1.00000
26 -6.8685 1.00000
27 -6.8125 1.00000
28 -6.7120 1.00000
29 -6.7104 1.00000
30 -6.6790 1.00000
31 -6.6460 1.00000
32 -6.6436 1.00000
33 -6.5562 1.00000
34 -6.5509 1.00000
35 -6.5133 1.00000
36 -6.4308 1.00000
37 -6.4288 1.00000
38 -6.4249 1.00000
39 -6.3227 1.00000
40 -6.3105 1.00000
41 -6.3095 1.00000
42 -6.2887 1.00000
43 -6.2851 1.00000
44 -6.1866 1.00000
45 -6.1807 1.00000
46 -6.1707 1.00000
47 -6.1412 1.00000
48 -6.0755 1.00000
49 -6.0668 1.00000
50 -6.0038 1.00000
51 -5.9996 1.00000
52 -5.9946 1.00000
53 -5.9731 1.00000
54 -5.9684 1.00000
55 -5.9633 1.00000
56 -5.9490 1.00000
57 -5.9319 1.00000
58 -5.9099 1.00000
59 -5.9044 1.00000
60 -5.9027 1.00000
61 -5.9000 1.00000
62 -5.8941 1.00000
63 -5.8932 1.00000
64 -5.8221 1.00000
65 -5.8199 1.00000
66 -5.7629 1.00000
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69 -5.6678 1.00000
70 -5.6436 1.00000
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72 -5.5705 1.00000
73 -5.5654 1.00000
74 -5.5642 1.00000
75 -5.5519 1.00000
76 -5.4778 1.00000
77 -5.4750 1.00000
78 -5.3795 1.00000
79 -5.3656 1.00000
80 -5.3502 1.00000
81 -5.2594 1.00000
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83 -5.2051 1.00000
84 -5.2001 1.00000
85 -5.1575 1.00000
86 -5.1414 1.00000
87 -5.1255 1.00000
88 -5.0415 1.00000
89 -5.0344 1.00000
90 -5.0245 1.00000
91 -5.0178 1.00000
92 -4.9727 1.00000
93 -4.9650 1.00000
94 -4.9577 1.00000
95 -4.9454 1.00000
96 -4.9145 1.00000
97 -4.8616 1.00000
98 -4.8512 1.00000
99 -4.8091 1.00000
100 -4.7888 1.00000
101 -4.7650 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) -37.89994
E6 (eV) : -20.0538
E8 (eV) : -17.8461
% 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 392176.04497391212.39889************ -509.74630 -408.42156 149.63700
Hartree402292.03910401625.66638************ -326.58248 -236.28298 128.43320
E(xc) -2997.01213 -2997.62487 -3015.61752 -0.42130 -0.55215 -0.06085
Local ************************811960.83880 819.12931 626.52173 -275.02559
n-local 311.34467 298.70038 248.88251 -3.85058 -1.04273 2.59450
augment 3338.43619 3339.95581 3448.88729 0.34186 -0.38002 -0.25379
Kinetic 9909.15049 9907.69713 10184.31013 13.02468 5.74811 -5.64414
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.81121 -39.76525 -26.86205 0.03822 0.01793 -0.02188
-------------------------------------------------------------------------------------
Total -7.42421 -33.80651 23.00407 -8.06659 -14.39167 -0.34155
in kB -3.84616 -17.51370 11.91742 -4.17896 -7.45570 -0.17694
external pressure = -3.15 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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-.895E-01 -.710E+00 0.107E+04 0.505E-01 0.754E+00 -.107E+04 -.643E-02 -.270E-01 -.144E+00 -.437E-03 0.102E-03 0.128E-01
0.712E+00 -.260E+01 0.107E+04 -.705E+00 0.259E+01 -.107E+04 -.457E-01 -.385E-01 -.101E+00 -.717E-03 0.883E-03 0.134E-01
0.303E+01 0.533E+00 0.107E+04 -.304E+01 -.527E+00 -.107E+04 -.108E-01 0.160E-01 -.435E-01 -.139E-02 -.436E-04 0.135E-01
0.168E+01 -.479E+00 0.107E+04 -.168E+01 0.461E+00 -.107E+04 0.199E-01 -.567E-01 -.744E-01 -.616E-03 0.733E-04 0.149E-01
-.174E+01 0.232E+01 0.107E+04 0.175E+01 -.231E+01 -.107E+04 -.178E-01 -.705E-03 -.175E+00 0.336E-03 -.121E-02 0.138E-01
0.615E+00 0.165E+01 0.106E+04 -.622E+00 -.166E+01 -.106E+04 0.709E-02 -.122E-01 -.186E+00 -.103E-03 -.787E-03 0.150E-01
0.230E+01 0.310E+01 0.107E+04 -.234E+01 -.308E+01 -.107E+04 0.205E-02 -.577E-02 -.146E+00 -.783E-03 -.898E-03 0.137E-01
-.399E+00 0.286E+00 0.106E+04 0.405E+00 -.369E+00 -.106E+04 -.948E-02 -.637E-02 -.220E+00 -.850E-04 -.294E-03 0.144E-01
0.126E+02 0.174E+02 -.754E+03 -.126E+02 -.173E+02 0.753E+03 -.666E-01 -.847E-01 0.294E+00 -.207E-02 -.116E-02 0.438E-02
0.176E+02 -.224E+01 -.756E+03 -.176E+02 0.222E+01 0.756E+03 -.120E+00 -.495E-03 0.140E+00 -.205E-02 0.938E-03 0.545E-02
0.725E+01 0.864E+01 -.770E+03 -.724E+01 -.861E+01 0.770E+03 -.167E-01 -.426E-01 0.459E+00 0.122E-03 0.370E-03 0.588E-02
-.891E+00 -.283E+01 -.765E+03 0.892E+00 0.278E+01 0.764E+03 0.124E-01 0.509E-01 0.485E+00 0.196E-02 0.121E-02 0.607E-02
0.419E+01 0.134E+02 -.767E+03 -.414E+01 -.134E+02 0.767E+03 -.338E-01 -.302E-01 0.424E+00 -.193E-03 -.221E-02 0.580E-02
-.444E+01 -.692E+01 -.774E+03 0.441E+01 0.691E+01 0.774E+03 0.148E-01 0.106E-01 0.473E+00 0.199E-02 0.953E-03 0.611E-02
0.272E+01 0.381E+01 -.774E+03 -.272E+01 -.380E+01 0.774E+03 0.895E-02 -.141E-02 0.469E+00 0.313E-03 0.896E-05 0.612E-02
0.702E+01 -.461E+01 -.768E+03 -.699E+01 0.462E+01 0.768E+03 -.220E-01 -.560E-02 0.458E+00 -.284E-03 -.198E-03 0.667E-02
-.159E+02 -.803E+01 -.748E+03 0.159E+02 0.796E+01 0.748E+03 0.564E-01 0.354E-01 0.422E+00 0.230E-02 0.137E-02 0.371E-02
-.739E+01 0.153E+02 -.742E+03 0.741E+01 -.152E+02 0.741E+03 0.236E-01 -.610E-01 0.471E+00 -.107E-03 -.240E-02 0.327E-02
-.524E+00 -.819E+01 -.739E+03 0.474E+00 0.817E+01 0.738E+03 0.654E-01 0.255E-01 0.172E+00 -.224E-02 0.113E-02 0.290E-02
-.121E+02 0.634E+01 -.765E+03 0.120E+02 -.632E+01 0.764E+03 0.454E-01 0.180E-01 0.424E+00 0.204E-02 -.953E-03 0.509E-02
-.668E+01 -.174E+02 -.760E+03 0.668E+01 0.174E+02 0.760E+03 0.968E-02 0.569E-01 0.474E+00 0.250E-03 0.217E-02 0.478E-02
-.368E+01 -.292E+01 -.773E+03 0.365E+01 0.292E+01 0.773E+03 0.390E-01 -.243E-02 0.502E+00 -.112E-04 0.349E-04 0.598E-02
0.388E+01 -.178E+02 -.762E+03 -.388E+01 0.176E+02 0.762E+03 0.276E-01 0.131E+00 0.318E+00 -.196E-02 0.904E-03 0.557E-02
-.331E+01 0.633E+01 -.767E+03 0.330E+01 -.628E+01 0.767E+03 -.134E-01 -.477E-01 0.459E+00 -.113E-03 -.214E-02 0.568E-02
0.165E+02 0.691E+02 -.243E+04 -.164E+02 -.694E+02 0.243E+04 -.867E-01 0.194E+00 0.883E+00 -.503E-02 -.455E-02 -.236E-01
0.301E+02 0.607E+02 -.260E+04 -.302E+02 -.609E+02 0.259E+04 0.371E-02 0.191E+00 0.979E+00 -.225E-02 -.367E-02 -.136E-01
0.805E+02 0.647E+02 -.253E+04 -.809E+02 -.656E+02 0.253E+04 0.416E+00 0.775E+00 0.176E+01 -.451E-02 -.702E-03 -.145E-01
-.904E+01 0.742E+02 -.257E+04 0.902E+01 -.744E+02 0.257E+04 0.143E-01 0.323E+00 0.931E+00 0.106E-03 -.656E-02 -.154E-01
0.289E+02 -.906E+02 -.244E+04 -.283E+02 0.916E+02 0.244E+04 -.500E+00 -.118E+01 0.226E+01 -.676E-02 0.393E-02 -.182E-01
0.153E+02 -.279E+02 -.260E+04 -.154E+02 0.280E+02 0.260E+04 0.120E+00 -.175E+00 0.917E+00 -.147E-02 -.623E-03 -.128E-01
0.565E+02 -.259E+02 -.258E+04 -.570E+02 0.260E+02 0.258E+04 0.445E+00 -.130E+00 0.124E+01 -.769E-03 0.132E-02 -.128E-01
0.811E+01 0.512E+01 -.263E+04 -.816E+01 -.512E+01 0.263E+04 0.461E-01 0.601E-03 0.937E+00 0.600E-03 -.100E-02 -.124E-01
0.930E+01 0.134E+02 -.263E+04 -.932E+01 -.135E+02 0.263E+04 0.595E-01 0.146E+00 0.971E+00 0.329E-04 0.467E-04 -.116E-01
-.116E+02 0.153E+02 -.261E+04 0.115E+02 -.154E+02 0.261E+04 0.131E+00 0.129E-01 0.101E+01 0.313E-02 -.666E-04 -.128E-01
-.308E+02 0.217E+02 -.262E+04 0.309E+02 -.218E+02 0.262E+04 -.649E-01 0.262E-01 0.979E+00 0.216E-02 -.236E-02 -.128E-01
-.842E+02 0.284E+02 -.251E+04 0.844E+02 -.284E+02 0.251E+04 -.341E+00 -.653E-01 0.920E+00 0.657E-02 -.324E-02 -.202E-01
-.173E+02 -.331E+02 -.262E+04 0.173E+02 0.330E+02 0.262E+04 0.127E-01 0.454E-01 0.945E+00 0.212E-02 0.329E-02 -.131E-01
-.488E+02 -.883E+02 -.248E+04 0.490E+02 0.883E+02 0.248E+04 -.249E+00 0.109E+00 -.905E-01 0.181E-02 0.705E-02 -.235E-01
-.646E+01 -.629E+02 -.260E+04 0.661E+01 0.631E+02 0.260E+04 -.160E+00 -.135E+00 0.921E+00 -.120E-02 0.395E-02 -.137E-01
-.457E+02 -.339E+02 -.260E+04 0.457E+02 0.339E+02 0.260E+04 0.293E-03 -.102E-01 0.944E+00 0.592E-02 0.318E-02 -.150E-01
-.113E+02 0.447E+02 -.264E+03 0.124E+02 -.447E+02 0.265E+03 0.178E+00 0.387E+00 0.787E+00 0.979E-03 -.326E-02 -.409E-02
-.373E+02 -.543E+02 -.213E+03 0.408E+02 0.589E+02 0.200E+03 -.180E+01 -.341E+01 0.905E+01 0.229E-02 0.301E-02 -.918E-02
-.244E+02 0.494E+02 -.307E+03 0.376E+02 -.602E+02 0.312E+03 -.877E+01 0.684E+01 -.331E+01 -.414E-02 0.423E-03 -.425E-02
-.189E+01 -.111E+03 -.334E+03 0.699E+01 0.131E+03 0.339E+03 -.326E+01 -.117E+02 -.330E+01 -.212E-02 0.122E-02 -.271E-02
-.189E+03 -.295E+03 -.158E+04 0.193E+03 0.321E+03 0.157E+04 0.624E+01 -.911E+01 -.196E+00 0.229E-01 0.354E-02 -.136E-01
0.226E+03 -.265E+02 -.182E+04 -.277E+03 0.482E+01 0.180E+04 0.428E+02 0.184E+02 0.152E+02 -.139E-01 0.403E-02 -.185E-01
-.334E+03 0.262E+03 -.170E+04 0.381E+03 -.286E+03 0.170E+04 -.417E+02 0.137E+02 0.211E+01 0.156E-01 -.226E-01 0.180E-02
0.397E+03 0.108E+02 -.176E+04 -.478E+03 0.115E+02 0.174E+04 0.459E+02 -.239E+02 0.205E+02 -.315E-01 -.913E-02 0.593E-02
-.763E+02 0.148E+03 -.202E+04 0.752E+02 -.143E+03 0.204E+04 0.186E+02 -.105E+02 0.414E+01 0.679E-02 -.179E-01 0.211E-01
-----------------------------------------------------------------------------------------------
-.581E+02 0.194E+02 -.467E+02 0.114E-12 0.341E-12 -.173E-10 0.581E+02 -.193E+02 0.465E+02 -.265E-02 -.405E-01 0.191E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.98238 6.35528 0.06272 0.002329 0.008682 -0.247652
9.59652 8.75567 0.06271 0.003298 0.015764 -0.258481
8.21066 6.35528 0.06274 0.008366 0.001066 -0.225538
6.82480 8.75568 0.06273 0.009362 0.019901 -0.239539
12.36823 3.95488 0.06273 -0.007830 -0.003633 -0.241861
10.98239 1.55451 0.06271 0.005395 0.006937 -0.255356
9.59652 3.95490 0.06271 0.010822 0.004762 -0.255240
2.66719 1.55451 0.06270 -0.009089 0.000290 -0.267861
15.13997 8.75568 0.06274 0.001998 0.017392 -0.229157
13.75409 6.35528 0.06273 -0.007363 0.006905 -0.234822
12.36823 8.75566 0.06274 -0.010246 0.007812 -0.234119
5.43893 6.35528 0.06272 -0.001155 0.006769 -0.247684
8.21066 1.55450 0.06272 0.009855 -0.000849 -0.252984
6.82480 3.95489 0.06274 0.012691 0.000587 -0.224180
5.43892 1.55451 0.06274 -0.001678 0.000854 -0.235009
4.05306 3.95489 0.06273 -0.006270 -0.003402 -0.234548
12.36822 7.15537 2.32629 0.002372 -0.012130 0.228349
10.98235 4.75499 2.32628 -0.002204 -0.012440 0.225198
9.59649 7.15540 2.32630 0.002010 0.011313 0.239370
13.75414 4.75502 2.32633 0.057917 0.011541 0.270456
10.98235 9.55576 2.32630 -0.010483 -0.013907 0.238825
4.05306 2.35464 2.32631 0.018543 0.016216 0.251103
8.21064 9.55577 2.32625 0.012262 -0.007091 0.195723
12.36825 2.35464 2.32630 0.038516 0.013927 0.234896
8.21058 4.75501 2.32635 -0.045652 0.016905 0.286029
6.82472 7.15534 2.32634 -0.039584 -0.049069 0.280364
5.43888 4.75503 2.32641 -0.023056 0.021670 0.344079
15.13996 7.15531 2.32636 0.022819 -0.074544 0.294177
9.59648 2.35463 2.32628 -0.010938 0.007615 0.217885
13.75408 9.55575 2.32629 0.000836 -0.018665 0.233445
6.82474 2.35463 2.32633 -0.035730 0.011750 0.263595
16.52580 9.55568 2.32634 -0.004266 -0.089848 0.274055
5.44063 3.15057 4.59784 -0.018267 0.002016 -0.022110
4.05748 5.54882 4.60230 -0.066558 -0.025866 -0.174846
2.66923 3.14968 4.58746 -0.004352 -0.004134 0.001316
12.36549 5.54500 4.58077 0.015123 0.002596 0.020753
6.82652 0.74912 4.58275 0.009191 0.013508 0.028888
10.98065 7.94712 4.58368 -0.007463 -0.001854 0.023035
4.05091 0.74719 4.58226 0.003599 0.000940 0.013176
13.75238 7.95009 4.58150 0.002805 0.001739 0.025270
9.59456 5.54554 4.58372 0.000961 -0.040719 0.040516
8.20983 3.15099 4.58505 0.041923 -0.015409 -0.030816
6.82067 5.55018 4.60156 0.012961 -0.001031 -0.030994
10.98116 3.14507 4.58320 -0.023863 0.036839 0.067615
8.20861 7.94814 4.58306 0.005762 0.028396 0.016308
1.27715 0.74814 4.57978 0.017253 0.003600 0.037108
5.43719 7.94438 4.59239 0.029855 -0.096028 0.147104
9.59752 0.75057 4.58102 -0.022577 0.003536 0.040408
6.84122 3.92690 6.89549 0.012699 -0.051984 0.077671
5.43765 1.52419 6.88359 -0.023456 0.092654 0.009178
4.03984 3.92517 6.89773 -0.040374 -0.126795 -0.348941
8.21058 1.53285 6.89055 -0.005265 0.120225 0.234795
5.43309 6.35449 6.90925 0.024382 -0.166983 -0.318990
15.12863 8.75502 6.88032 0.025676 -0.044773 0.043726
13.72968 6.34767 6.87600 0.002553 -0.007057 -0.098065
12.36185 8.74131 6.88810 -0.002582 -0.003224 -0.028433
2.66103 1.52994 6.88392 0.032916 0.062118 0.006626
12.35705 3.93730 6.88554 0.077392 -0.001151 -0.003436
10.98176 1.53875 6.89162 0.013284 -0.020596 -0.055196
9.60499 3.93754 6.89746 -0.235174 -0.065317 0.442025
9.59523 8.73774 6.88866 -0.001791 -0.009405 -0.014884
8.22987 6.34419 6.89568 -0.069470 0.012518 -0.027363
6.83226 8.74916 6.88494 -0.017793 -0.025259 0.023881
10.97958 6.33948 6.89158 0.000176 0.014792 -0.031487
8.46143 3.26020 9.21701 1.255672 0.391573 0.942902
8.12862 5.47482 9.13453 1.720120 1.174015 -3.874822
5.58396 4.98387 9.41721 4.423783 -3.980059 1.676303
5.14143 6.28178 9.39809 1.842249 8.226462 2.601665
7.93946 5.17540 9.97500 10.441695 16.751648 -12.234971
4.90329 5.48867 9.16638 -7.397338 -3.304908 -4.555989
8.82882 3.64518 10.63655 5.560295 -11.047620 -1.721893
6.55487 4.66771 10.62850 -35.226889 -1.720947 -0.509754
7.67469 4.35400 11.02101 17.587040 -6.101140 17.369202
-----------------------------------------------------------------------------------
total drift: -0.001613 0.001226 0.004431
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -440.7313483400 eV
energy without entropy= -440.7325079205 energy(sigma->0) = -440.73173487
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.377 0.218 7.203 7.798
2 0.377 0.218 7.204 7.799
3 0.376 0.218 7.203 7.798
4 0.377 0.218 7.204 7.798
5 0.376 0.218 7.205 7.799
6 0.377 0.217 7.205 7.800
7 0.377 0.218 7.205 7.799
8 0.376 0.218 7.205 7.799
9 0.377 0.218 7.203 7.798
10 0.377 0.218 7.203 7.798
11 0.377 0.218 7.203 7.798
12 0.377 0.218 7.203 7.798
13 0.377 0.218 7.204 7.798
14 0.377 0.218 7.204 7.798
15 0.377 0.218 7.204 7.798
16 0.377 0.218 7.203 7.798
17 0.367 0.277 7.198 7.842
18 0.367 0.277 7.198 7.843
19 0.367 0.277 7.199 7.843
20 0.366 0.276 7.200 7.842
21 0.367 0.277 7.199 7.843
22 0.367 0.276 7.199 7.841
23 0.367 0.277 7.199 7.843
24 0.367 0.277 7.198 7.842
25 0.366 0.276 7.200 7.842
26 0.367 0.276 7.199 7.842
27 0.366 0.275 7.199 7.840
28 0.366 0.276 7.199 7.842
29 0.367 0.277 7.197 7.842
30 0.367 0.277 7.198 7.843
31 0.367 0.276 7.199 7.842
32 0.367 0.277 7.199 7.843
33 0.364 0.271 7.197 7.832
34 0.364 0.270 7.200 7.834
35 0.365 0.272 7.196 7.833
36 0.365 0.273 7.197 7.835
37 0.365 0.272 7.197 7.835
38 0.365 0.272 7.197 7.834
39 0.365 0.272 7.197 7.834
40 0.365 0.273 7.197 7.835
41 0.365 0.272 7.199 7.836
42 0.366 0.271 7.199 7.836
43 0.364 0.271 7.198 7.833
44 0.366 0.273 7.197 7.836
45 0.365 0.272 7.200 7.837
46 0.366 0.273 7.197 7.836
47 0.366 0.274 7.189 7.829
48 0.366 0.273 7.198 7.837
49 0.371 0.214 7.218 7.803
50 0.376 0.214 7.203 7.793
51 0.366 0.205 7.220 7.791
52 0.373 0.218 7.200 7.791
53 0.358 0.221 7.202 7.782
54 0.376 0.215 7.205 7.796
55 0.374 0.211 7.211 7.796
56 0.376 0.216 7.201 7.793
57 0.376 0.215 7.201 7.791
58 0.375 0.214 7.203 7.793
59 0.375 0.214 7.203 7.792
60 0.372 0.221 7.196 7.789
61 0.377 0.216 7.201 7.793
62 0.381 0.220 7.213 7.814
63 0.375 0.214 7.204 7.793
64 0.376 0.216 7.201 7.793
65 0.711 0.140 0.053 0.904
66 1.193 0.805 0.420 2.417
67 1.314 0.930 0.484 2.727
68 1.339 0.861 0.481 2.681
69 0.146 0.699 0.000 0.846
70 0.146 0.665 0.000 0.811
71 0.156 0.636 0.000 0.792
72 0.156 0.683 0.000 0.839
73 0.487 0.793 0.272 1.553
--------------------------------------------------
tot 29.36 21.92 462.59 513.87
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): 9458.277
User time (sec): 7756.588
System time (sec): 1701.689
Elapsed time (sec): 9465.309
Maximum memory used (kb): 223936.
Average memory used (kb): N/A
Minor page faults: 327396
Major page faults: 6
Voluntary context switches: 4592