iterations/neb0_image04_iter8_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 2024.09.17 07:37:30
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.660 0.662 0.002- 3 2.77 10 2.77 11 2.77 7 2.77 2 2.77 5 2.77 17 2.78 19 2.78
18 2.78
2 0.410 0.912 0.002- 15 2.77 11 2.77 4 2.77 8 2.77 1 2.77 3 2.77 23 2.78 21 2.78
19 2.78
3 0.410 0.662 0.002- 1 2.77 7 2.77 14 2.77 2 2.77 12 2.77 4 2.77 19 2.78 25 2.78
26 2.78
4 0.160 0.912 0.002- 8 2.77 2 2.77 6 2.77 9 2.77 3 2.77 12 2.77 23 2.78 32 2.78
26 2.78
5 0.910 0.412 0.002- 7 2.77 6 2.77 8 2.77 16 2.77 1 2.77 10 2.77 18 2.78 24 2.78
20 2.78
6 0.910 0.162 0.002- 5 2.77 8 2.77 7 2.77 13 2.77 9 2.77 4 2.77 29 2.78 24 2.78
32 2.78
7 0.660 0.412 0.002- 5 2.77 6 2.77 1 2.77 3 2.77 14 2.77 13 2.77 18 2.78 29 2.78
25 2.78
8 0.160 0.162 0.002- 4 2.77 6 2.77 2 2.77 5 2.77 16 2.77 15 2.77 23 2.78 24 2.78
22 2.78
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 30 2.78 32 2.78
28 2.78
10 0.910 0.662 0.002- 1 2.77 11 2.77 5 2.77 12 2.77 16 2.77 9 2.77 17 2.78 20 2.78
28 2.78
11 0.660 0.912 0.002- 2 2.77 15 2.77 1 2.77 10 2.77 13 2.77 9 2.77 30 2.78 21 2.78
17 2.78
12 0.160 0.662 0.002- 3 2.77 10 2.77 9 2.77 14 2.77 16 2.77 4 2.77 26 2.78 28 2.78
27 2.78
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 2.78 30 2.78
31 2.78
14 0.410 0.412 0.002- 13 2.77 3 2.77 7 2.77 15 2.77 12 2.77 16 2.77 31 2.78 25 2.78
27 2.78
15 0.410 0.162 0.002- 2 2.77 11 2.77 16 2.77 14 2.77 13 2.77 8 2.77 31 2.78 22 2.78
21 2.78
16 0.160 0.412 0.002- 15 2.77 8 2.77 5 2.77 12 2.77 10 2.77 14 2.77 20 2.78 22 2.78
27 2.78
17 0.743 0.745 0.080- 40 2.76 38 2.76 36 2.77 30 2.77 19 2.77 18 2.77 21 2.77 20 2.77
28 2.77 10 2.78 1 2.78 11 2.78
18 0.743 0.495 0.080- 36 2.76 41 2.76 44 2.77 29 2.77 17 2.77 24 2.77 19 2.77 25 2.77
20 2.77 5 2.78 7 2.78 1 2.78
19 0.493 0.745 0.080- 38 2.76 45 2.76 41 2.77 21 2.77 23 2.77 17 2.77 25 2.77 18 2.77
26 2.77 3 2.78 1 2.78 2 2.78
20 0.993 0.495 0.080- 36 2.76 35 2.77 28 2.77 27 2.77 22 2.77 24 2.77 17 2.77 18 2.77
34 2.77 16 2.78 10 2.78 5 2.78
21 0.493 0.995 0.080- 39 2.76 37 2.76 38 2.77 19 2.77 23 2.77 17 2.77 31 2.77 22 2.77
30 2.77 11 2.78 2 2.78 15 2.78
22 0.243 0.245 0.080- 35 2.76 39 2.77 31 2.77 24 2.77 20 2.77 27 2.77 21 2.77 23 2.77
33 2.77 16 2.78 15 2.78 8 2.78
23 0.243 0.995 0.080- 39 2.76 46 2.76 45 2.77 19 2.77 21 2.77 24 2.77 32 2.77 22 2.77
26 2.77 4 2.78 2 2.78 8 2.78
24 0.993 0.245 0.080- 44 2.76 46 2.76 35 2.77 22 2.77 20 2.77 23 2.77 18 2.77 29 2.77
32 2.77 5 2.78 8 2.78 6 2.78
25 0.493 0.495 0.080- 41 2.76 42 2.77 26 2.77 27 2.77 31 2.77 19 2.77 29 2.77 18 2.77
43 2.78 14 2.78 3 2.78 7 2.78
26 0.243 0.745 0.080- 45 2.76 47 2.77 25 2.77 27 2.77 28 2.77 32 2.77 19 2.77 23 2.77
43 2.78 12 2.78 3 2.78 4 2.78
27 0.243 0.495 0.080- 28 2.77 20 2.77 34 2.77 26 2.77 25 2.77 22 2.77 31 2.77 43 2.77
33 2.78 16 2.78 12 2.78 14 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
34 2.78 12 2.78 10 2.78 9 2.78
29 0.743 0.245 0.080- 44 2.76 42 2.76 48 2.76 18 2.77 30 2.77 31 2.77 25 2.77 24 2.77
32 2.77 13 2.78 7 2.78 6 2.78
30 0.743 0.995 0.080- 37 2.76 48 2.76 40 2.77 17 2.77 32 2.77 21 2.77 29 2.77 31 2.77
28 2.77 9 2.78 11 2.78 13 2.78
31 0.493 0.245 0.080- 42 2.76 37 2.77 22 2.77 27 2.77 21 2.77 25 2.77 33 2.77 29 2.77
30 2.77 15 2.78 14 2.78 13 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
47 2.78 9 2.78 4 2.78 6 2.78
33 0.327 0.328 0.158- 34 2.77 43 2.77 42 2.77 35 2.77 31 2.77 37 2.77 22 2.77 27 2.78
39 2.78 51 2.80 49 2.80 50 2.80
34 0.077 0.578 0.158- 47 2.76 43 2.77 33 2.77 27 2.77 35 2.77 20 2.77 40 2.78 36 2.78
28 2.78 55 2.80 53 2.80 51 2.81
35 0.077 0.328 0.158- 22 2.76 24 2.77 20 2.77 36 2.77 34 2.77 33 2.77 39 2.77 44 2.78
46 2.78 51 2.79 58 2.80 57 2.81
36 0.827 0.578 0.158- 18 2.76 20 2.76 17 2.77 35 2.77 44 2.77 41 2.77 38 2.77 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 2.76 31 2.77 48 2.77 40 2.77 42 2.77 33 2.77 39 2.78
38 2.78 50 2.80 52 2.81 56 2.81
38 0.577 0.828 0.158- 19 2.76 17 2.76 21 2.77 45 2.77 40 2.77 36 2.77 39 2.77 41 2.77
37 2.78 56 2.80 61 2.80 64 2.81
39 0.327 0.078 0.158- 23 2.76 21 2.76 22 2.77 45 2.77 35 2.77 38 2.77 46 2.77 37 2.78
33 2.78 50 2.80 57 2.80 61 2.81
40 0.827 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 55 2.80 54 2.80 56 2.81
41 0.577 0.578 0.158- 25 2.76 18 2.76 42 2.77 44 2.77 19 2.77 36 2.77 38 2.77 43 2.77
45 2.77 62 2.80 64 2.80 60 2.82
42 0.577 0.328 0.158- 31 2.76 29 2.76 41 2.77 25 2.77 44 2.77 33 2.77 37 2.77 48 2.77
43 2.77 49 2.80 60 2.82 52 2.82
43 0.326 0.578 0.158- 47 2.76 34 2.77 33 2.77 45 2.77 27 2.77 42 2.77 41 2.77 25 2.78
26 2.78 62 2.81 53 2.81 49 2.81
44 0.827 0.328 0.158- 29 2.76 24 2.76 48 2.77 46 2.77 18 2.77 42 2.77 36 2.77 41 2.77
35 2.78 58 2.80 59 2.81 60 2.81
45 0.327 0.828 0.158- 26 2.76 19 2.76 23 2.77 43 2.77 47 2.77 39 2.77 38 2.77 46 2.77
41 2.77 63 2.80 61 2.80 62 2.81
46 0.076 0.078 0.158- 32 2.76 23 2.76 24 2.76 48 2.77 44 2.77 45 2.77 39 2.77 35 2.78
47 2.78 57 2.80 59 2.81 63 2.81
47 0.077 0.827 0.158- 43 2.76 34 2.76 28 2.77 26 2.77 45 2.77 40 2.77 46 2.78 32 2.78
48 2.78 54 2.80 63 2.80 53 2.80
48 0.827 0.078 0.158- 32 2.76 30 2.76 29 2.76 44 2.77 46 2.77 37 2.77 42 2.77 40 2.77
47 2.78 54 2.80 59 2.80 52 2.81
49 0.413 0.409 0.237- 52 2.75 60 2.76 50 2.78 62 2.79 42 2.80 33 2.80 51 2.80 53 2.80
43 2.81
50 0.411 0.159 0.237- 56 2.76 61 2.76 52 2.77 51 2.78 57 2.78 49 2.78 39 2.80 37 2.80
33 2.80
51 0.160 0.409 0.237- 57 2.76 58 2.77 50 2.78 35 2.79 33 2.80 55 2.80 53 2.80 49 2.80
34 2.81
52 0.661 0.160 0.237- 54 2.75 49 2.75 56 2.77 59 2.77 50 2.77 60 2.77 37 2.81 48 2.81
42 2.82
53 0.160 0.662 0.238- 68 2.54 63 2.78 54 2.78 55 2.79 62 2.79 51 2.80 34 2.80 49 2.80
47 2.80 43 2.81
54 0.909 0.912 0.237- 52 2.75 59 2.76 56 2.77 53 2.78 55 2.78 63 2.79 40 2.80 47 2.80
48 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 2.80 40 2.80
51 2.80
56 0.660 0.911 0.237- 55 2.76 50 2.76 61 2.77 54 2.77 52 2.77 64 2.77 38 2.80 40 2.81
37 2.81
57 0.161 0.160 0.237- 63 2.75 51 2.76 59 2.77 61 2.77 50 2.78 58 2.78 46 2.80 39 2.80
35 2.81
58 0.910 0.410 0.237- 60 2.76 59 2.77 51 2.77 64 2.77 55 2.77 57 2.78 44 2.80 35 2.80
36 2.81
59 0.911 0.160 0.237- 54 2.76 58 2.77 57 2.77 60 2.77 63 2.77 52 2.77 48 2.80 46 2.81
44 2.81
60 0.661 0.410 0.238- 65 2.69 58 2.76 49 2.76 59 2.77 64 2.77 62 2.77 52 2.77 44 2.81
42 2.82 41 2.82
61 0.411 0.910 0.237- 62 2.76 50 2.76 63 2.76 56 2.77 64 2.77 57 2.77 38 2.80 45 2.80
39 2.81
62 0.412 0.661 0.237- 66 2.29 64 2.75 61 2.76 60 2.77 63 2.78 49 2.79 53 2.79 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 2.78 62 2.78 54 2.79 45 2.80 47 2.80
46 2.81
64 0.660 0.660 0.237- 55 2.75 62 2.75 61 2.77 58 2.77 60 2.77 56 2.77 41 2.80 36 2.81
38 2.81
65 0.592 0.341 0.318- 71 1.45 66 2.25 60 2.69
66 0.449 0.572 0.310- 69 0.92 65 2.25 62 2.29
67 0.252 0.511 0.325- 70 1.04 72 1.43 68 1.52
68 0.132 0.660 0.324- 70 1.02 67 1.52 53 2.54
69 0.445 0.558 0.341- 66 0.92
70 0.150 0.566 0.313- 68 1.02 67 1.04
71 0.622 0.362 0.366- 65 1.45
72 0.318 0.482 0.369- 67 1.43
73 0.474 0.454 0.385-
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)
0.659785270 0.662039330 0.001938980
0.409783390 0.912052550 0.001929710
0.409811740 0.662023830 0.001954960
0.159795120 0.912062380 0.001946690
0.909781420 0.412015060 0.001944550
0.909789580 0.162038160 0.001932470
0.659816680 0.412027720 0.001933640
0.159780190 0.162016830 0.001925380
0.909778450 0.912058280 0.001954060
0.909771560 0.662036420 0.001948460
0.659768060 0.912036240 0.001948850
0.159791290 0.662032140 0.001938650
0.659812380 0.162021830 0.001935040
0.409817070 0.412018650 0.001957080
0.409795470 0.162022640 0.001949250
0.159789720 0.412012610 0.001949570
0.743136300 0.745330120 0.080165390
0.743134360 0.495331090 0.080167660
0.493106930 0.745388890 0.080172110
0.993226780 0.495366230 0.080193870
0.493118170 0.995319330 0.080173850
0.243141830 0.245383060 0.080182880
0.243165480 0.995330990 0.080146760
0.993199130 0.245375090 0.080171210
0.493010450 0.495407880 0.080204170
0.243108170 0.745249780 0.080204170
0.243068650 0.495391200 0.080250250
0.993254520 0.745190380 0.080211960
0.743117640 0.245356040 0.080159830
0.743144130 0.995308950 0.080170690
0.493032830 0.245375690 0.080189180
0.993226800 0.995155340 0.080202950
0.326789020 0.328263320 0.158197280
0.077093450 0.577955410 0.158242560
0.076920870 0.328167840 0.157880250
0.826760450 0.577645330 0.157642200
0.576909970 0.078175830 0.157713310
0.576746180 0.827813720 0.157741120
0.326660520 0.077935310 0.157686890
0.826606610 0.828132540 0.157666130
0.576838180 0.577604020 0.157764560
0.576698150 0.328238180 0.157757700
0.326391350 0.578173220 0.158304210
0.826786430 0.327755100 0.157752370
0.326652510 0.827971470 0.157715380
0.076427330 0.078056410 0.157615140
0.077038960 0.827335410 0.158123420
0.826708460 0.078298930 0.157668910
0.412831960 0.409015470 0.237308030
0.411169410 0.159026210 0.236879840
0.160214440 0.408687910 0.237172120
0.660789940 0.160024460 0.237303580
0.159546130 0.661537150 0.237604410
0.908931570 0.911854140 0.236807130
0.908000760 0.661249290 0.236552580
0.659984810 0.910531930 0.237017330
0.160525600 0.159558760 0.236894270
0.909793590 0.410201120 0.236946000
0.910604320 0.160352040 0.237118720
0.661143130 0.410073600 0.237661800
0.410636880 0.910130080 0.237047340
0.411929900 0.660953840 0.237218280
0.160799050 0.911285650 0.236946380
0.660344330 0.660406450 0.237133920
0.592453550 0.340741620 0.318395980
0.448814460 0.571815220 0.310199870
0.252036980 0.511422320 0.324930980
0.131879940 0.660329150 0.324483450
0.444881220 0.557738220 0.341298310
0.149555780 0.565936390 0.313296640
0.622150720 0.361957520 0.365538020
0.317807660 0.481920550 0.369202960
0.474450020 0.454273570 0.385297740
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)
0.65978527 0.66203933 0.00193898
0.40978339 0.91205255 0.00192971
0.40981174 0.66202383 0.00195496
0.15979512 0.91206238 0.00194669
0.90978142 0.41201506 0.00194455
0.90978958 0.16203816 0.00193247
0.65981668 0.41202772 0.00193364
0.15978019 0.16201683 0.00192538
0.90977845 0.91205828 0.00195406
0.90977156 0.66203642 0.00194846
0.65976806 0.91203624 0.00194885
0.15979129 0.66203214 0.00193865
0.65981238 0.16202183 0.00193504
0.40981707 0.41201865 0.00195708
0.40979547 0.16202264 0.00194925
0.15978972 0.41201261 0.00194957
0.74313630 0.74533012 0.08016539
0.74313436 0.49533109 0.08016766
0.49310693 0.74538889 0.08017211
0.99322678 0.49536623 0.08019387
0.49311817 0.99531933 0.08017385
0.24314183 0.24538306 0.08018288
0.24316548 0.99533099 0.08014676
0.99319913 0.24537509 0.08017121
0.49301045 0.49540788 0.08020417
0.24310817 0.74524978 0.08020417
0.24306865 0.49539120 0.08025025
0.99325452 0.74519038 0.08021196
0.74311764 0.24535604 0.08015983
0.74314413 0.99530895 0.08017069
0.49303283 0.24537569 0.08018918
0.99322680 0.99515534 0.08020295
0.32678902 0.32826332 0.15819728
0.07709345 0.57795541 0.15824256
0.07692087 0.32816784 0.15788025
0.82676045 0.57764533 0.15764220
0.57690997 0.07817583 0.15771331
0.57674618 0.82781372 0.15774112
0.32666052 0.07793531 0.15768689
0.82660661 0.82813254 0.15766613
0.57683818 0.57760402 0.15776456
0.57669815 0.32823818 0.15775770
0.32639135 0.57817322 0.15830421
0.82678643 0.32775510 0.15775237
0.32665251 0.82797147 0.15771538
0.07642733 0.07805641 0.15761514
0.07703896 0.82733541 0.15812342
0.82670846 0.07829893 0.15766891
0.41283196 0.40901547 0.23730803
0.41116941 0.15902621 0.23687984
0.16021444 0.40868791 0.23717212
0.66078994 0.16002446 0.23730358
0.15954613 0.66153715 0.23760441
0.90893157 0.91185414 0.23680713
0.90800076 0.66124929 0.23655258
0.65998481 0.91053193 0.23701733
0.16052560 0.15955876 0.23689427
0.90979359 0.41020112 0.23694600
0.91060432 0.16035204 0.23711872
0.66114313 0.41007360 0.23766180
0.41063688 0.91013008 0.23704734
0.41192990 0.66095384 0.23721828
0.16079905 0.91128565 0.23694638
0.66034433 0.66040645 0.23713392
0.59245355 0.34074162 0.31839598
0.44881446 0.57181522 0.31019987
0.25203698 0.51142232 0.32493098
0.13187994 0.66032915 0.32448345
0.44488122 0.55773822 0.34129831
0.14955578 0.56593639 0.31329664
0.62215072 0.36195752 0.36553802
0.31780766 0.48192055 0.36920296
0.47445002 0.45427357 0.38529774
position of ions in cartesian coordinates (Angst):
10.98495369 6.35659459 0.05633205
9.59914369 8.75710557 0.05606273
8.21343656 6.35644576 0.05679630
6.82760355 8.75719995 0.05655604
12.37063892 3.95597751 0.05649387
10.98499521 1.55581526 0.05614292
9.59937534 3.95609906 0.05617691
2.66959881 1.55561046 0.05593693
15.14257005 8.75716058 0.05677016
13.75651024 6.35656665 0.05660746
12.37060799 8.75694896 0.05661879
5.44153121 6.35652555 0.05632246
8.21343278 1.55565846 0.05621758
6.82760470 3.95601198 0.05685790
5.44152511 1.55566624 0.05663042
4.05554331 3.95595399 0.05663971
12.37077636 7.15631412 2.32899798
10.98489800 4.75593939 2.32906393
9.59905185 7.15687840 2.32919321
13.75784213 4.75627678 2.32982540
10.98465310 9.55659457 2.32924377
4.05595731 2.35605433 2.32950611
8.21351757 9.55670652 2.32845674
12.37172246 2.35597781 2.32916707
8.21222522 4.75667669 2.33012464
6.82656976 7.15554273 2.33012464
5.44105333 4.75651654 2.33146337
15.14303710 7.15497240 2.33035095
9.59898870 2.35579490 2.32883645
13.75660805 9.55649490 2.32915196
6.82643267 2.35598357 2.32968914
16.52839776 9.55502001 2.33008919
5.44278772 3.15183215 4.59601264
4.05859358 5.54925979 4.59732814
2.67199556 3.15091539 4.58680216
12.36835678 5.54628254 4.57988623
6.82950614 0.75060806 4.58195215
10.98326958 7.94828339 4.58276009
4.05368252 0.74829870 4.58118458
13.75521423 7.95134455 4.58058145
9.59726488 5.54588590 4.58344108
8.21336558 3.15159076 4.58324178
6.82374157 5.55135110 4.59911922
10.98339108 3.14695245 4.58308693
8.21138087 7.94979803 4.58201229
1.28004379 0.74946145 4.57910007
5.44041475 7.94369088 4.59386683
9.59967910 0.75179001 4.58066222
6.84438251 3.92717684 6.89437079
5.44014728 1.52689591 6.88193084
4.04182183 3.92403176 6.89042228
8.21319857 1.53648064 6.89424151
5.43606920 6.35177289 6.90298134
15.13204913 8.75520053 6.87981844
13.73251415 6.34900899 6.87242314
12.36467201 8.74250528 6.88592525
2.66423691 1.53200921 6.88235006
12.36071836 3.93856090 6.88385294
10.98468123 1.53962592 6.88887088
9.60324899 3.93733651 6.90464866
9.59794913 8.73864690 6.88679712
8.23098895 6.34617221 6.89176333
6.83442825 8.74974215 6.88386398
10.98210015 6.34091643 6.88931247
8.45735628 3.27164300 9.25017137
8.14578894 5.49030453 9.01205460
5.62935199 4.91043991 9.44002888
5.12264047 6.34017423 9.42702706
8.02414638 5.35514370 9.91553930
4.79534927 5.43385873 9.10202324
8.90421506 3.47534823 10.61976136
6.19500330 4.62717760 10.72623671
7.77842166 4.36172412 11.19382890
--------------------------------------------------------------------------------------------------------
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 4594 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9000
total energy-change (2. order) : 0.4230970E+04 (-0.2538592E+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] -14338.244759
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.010876 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66321355
Ewald energy TEWEN = 355939.26389284
-Hartree energ DENC = -406433.66831657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.22470772
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00004653
eigenvalues EBANDS = 2483.68397704
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4230.96998507 eV
energy without entropy = 4230.97003159 energy(sigma->0) = 4230.97000058
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11032
total energy-change (2. order) :-0.4330776E+04 (-0.3927364E+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] -14338.244759
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.010876 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66321355
Ewald energy TEWEN = 355939.26389284
-Hartree energ DENC = -406433.66831657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.22470772
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00198144
eigenvalues EBANDS = -1847.09030738
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.80623426 eV
energy without entropy = -99.80425282 energy(sigma->0) = -99.80557378
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10216
total energy-change (2. order) :-0.3238086E+03 (-0.3025312E+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] -14338.244759
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.010876 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66321355
Ewald energy TEWEN = 355939.26389284
-Hartree energ DENC = -406433.66831657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.22470772
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01337774
eigenvalues EBANDS = -2170.91423754
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -423.61480526 eV
energy without entropy = -423.62818299 energy(sigma->0) = -423.61926450
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10824
total energy-change (2. order) :-0.8788614E+01 (-0.8653938E+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] -14338.244759
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.010876 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66321355
Ewald energy TEWEN = 355939.26389284
-Hartree energ DENC = -406433.66831657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.22470772
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01688573
eigenvalues EBANDS = -2179.70635996
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.40341968 eV
energy without entropy = -432.42030541 energy(sigma->0) = -432.40904826
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10952
total energy-change (2. order) :-0.3056242E+00 (-0.3047593E+00)
number of electron 674.0000010 magnetization 69.8858211
augmentation part 188.1735160 magnetization 53.4212289
DIPCOR: dipole corrections for dipol
direction 3 min pos 233,
dipolmoment 0.000000 0.000000 -0.000354 electrons x Angstroem
Tr[quadrupol] -14338.244759
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.010876 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98342E+01 rms(broyden)= 0.98338E+01
rms(prec ) = 0.99183E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66321355
Ewald energy TEWEN = 355939.26389284
-Hartree energ DENC = -406433.66831657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.22470772
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01668267
eigenvalues EBANDS = -2180.01178113
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.70904391 eV
energy without entropy = -432.72572658 energy(sigma->0) = -432.71460480
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9684
total energy-change (2. order) : 0.3139061E+02 (-0.1055034E+02)
number of electron 674.0000011 magnetization 68.1101473
augmentation part 200.6592391 magnetization 52.3224690
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 1.370889 electrons x Angstroem
Tr[quadrupol] -14323.848958
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.054981 eV
added-field ion interaction 2.932592 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83893E+01 rms(broyden)= 0.83881E+01
rms(prec ) = 0.95666E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6990
0.6990
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.52994829
Ewald energy TEWEN = 355939.26389284
-Hartree energ DENC = -405555.88415076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.03852957
PAW double counting = 51920.71825880 -50213.05945398
entropy T*S EENTRO = -0.01234274
eigenvalues EBANDS = -2942.86374819
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.31843286 eV
energy without entropy = -401.30609012 energy(sigma->0) = -401.31431861
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11511
total energy-change (2. order) :-0.4913491E+03 (-0.4702623E+02)
number of electron 674.0000009 magnetization 66.8560686
augmentation part 180.7085092 magnetization 51.9258417
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -7.526656 electrons x Angstroem
Tr[quadrupol] -14334.705441
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.657344 eV
added-field ion interaction -285.582582 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16725E+02 rms(broyden)= 0.16724E+02
rms(prec ) = 0.22646E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4387
0.7979 0.0795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1066.41241149
Ewald energy TEWEN = 355939.26389284
-Hartree energ DENC = -406336.05992904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.62044278
PAW double counting = 54363.26773459 -52674.39548068
entropy T*S EENTRO = -0.00007116
eigenvalues EBANDS = -2336.72714772
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -892.66751359 eV
energy without entropy = -892.66744243 energy(sigma->0) = -892.66748987
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9978
total energy-change (2. order) : 0.4044684E+03 (-0.8211958E+01)
number of electron 674.0000011 magnetization 63.3954519
augmentation part 193.2366505 magnetization 51.4301985
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.989178 electrons x Angstroem
Tr[quadrupol] -14342.738880
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.028626 eV
added-field ion interaction -28.678153 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94706E+01 rms(broyden)= 0.94704E+01
rms(prec ) = 0.10725E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5355
1.1875 0.2680 0.1509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.94555897
Ewald energy TEWEN = 355939.26389284
-Hartree energ DENC = -406313.07695064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.59695669
PAW double counting = 55940.30013894 -54271.11363945
entropy T*S EENTRO = -0.00001075
eigenvalues EBANDS = -2193.06574299
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -488.19916307 eV
energy without entropy = -488.19915232 energy(sigma->0) = -488.19915949
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10349
total energy-change (2. order) :-0.7560864E+02 (-0.7758128E+01)
number of electron 674.0000010 magnetization 59.9174171
augmentation part 195.6247583 magnetization 44.6463573
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -3.719248 electrons x Angstroem
Tr[quadrupol] -14323.871358
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.404687 eV
added-field ion interaction -130.021901 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10846E+02 rms(broyden)= 0.10845E+02
rms(prec ) = 0.15218E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7138
1.8975 0.5678 0.2856 0.1045
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1223.22575011
Ewald energy TEWEN = 355939.26389284
-Hartree energ DENC = -405705.76925904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.65554404
PAW double counting = 59544.98405118 -57911.45863537
entropy T*S EENTRO = -0.01147161
eigenvalues EBANDS = -2745.64830569
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -563.80780023 eV
energy without entropy = -563.79632861 energy(sigma->0) = -563.80397636
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10554
total energy-change (2. order) : 0.1667559E+03 (-0.5411238E+01)
number of electron 674.0000011 magnetization 58.5072579
augmentation part 198.1744790 magnetization 44.7037173
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -4.159062 electrons x Angstroem
Tr[quadrupol] -14370.031293
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.506057 eV
added-field ion interaction -182.624827 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50227E+01 rms(broyden)= 0.50225E+01
rms(prec ) = 0.69701E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6681
1.8228 0.5751 0.5751 0.2610 0.1067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1170.52145348
Ewald energy TEWEN = 355939.26389284
-Hartree energ DENC = -406677.06395872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 379.09313120
PAW double counting = 62426.14774759 -60805.71154107
entropy T*S EENTRO = -0.01624458
eigenvalues EBANDS = -1548.23697858
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.05186454 eV
energy without entropy = -397.03561996 energy(sigma->0) = -397.04644968
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10397
total energy-change (2. order) : 0.2837662E+02 (-0.2296696E+01)
number of electron 674.0000011 magnetization 57.3020986
augmentation part 199.5130791 magnetization 39.6152010
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -3.453116 electrons x Angstroem
Tr[quadrupol] -14374.104162
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.348844 eV
added-field ion interaction -161.929521 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31554E+01 rms(broyden)= 0.31551E+01
rms(prec ) = 0.34098E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6406
1.9061 0.6218 0.6218 0.1066 0.3558 0.2317
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1191.37397274
Ewald energy TEWEN = 355939.26389284
-Hartree energ DENC = -406683.66752269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 381.34616968
PAW double counting = 62025.89675934 -60401.50413467
entropy T*S EENTRO = 0.01339552
eigenvalues EBANDS = -1540.34841456
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -368.67524849 eV
energy without entropy = -368.68864401 energy(sigma->0) = -368.67971367
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10343
total energy-change (2. order) : 0.3632556E+01 (-0.9267369E+00)
number of electron 674.0000011 magnetization 56.0986794
augmentation part 201.2739990 magnetization 40.0076532
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -1.627793 electrons x Angstroem
Tr[quadrupol] -14364.479688
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.077519 eV
added-field ion interaction -71.476568 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23976E+01 rms(broyden)= 0.23973E+01
rms(prec ) = 0.28074E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6382
2.0397 0.5777 0.5777 0.5230 0.1066 0.3813 0.2614
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1282.09825122
Ewald energy TEWEN = 355939.26389284
-Hartree energ DENC = -406399.04128879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.78321315
PAW double counting = 62081.33560178 -60462.10319529
entropy T*S EENTRO = -0.00105078
eigenvalues EBANDS = -1903.32874958
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -365.04269214 eV
energy without entropy = -365.04164136 energy(sigma->0) = -365.04234188
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10357
total energy-change (2. order) : 0.9470166E+00 (-0.4789367E+00)
number of electron 674.0000011 magnetization 55.2198436
augmentation part 201.1771193 magnetization 39.2838867
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -1.097211 electrons x Angstroem
Tr[quadrupol] -14359.435411
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.035220 eV
added-field ion interaction -48.178652 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16759E+01 rms(broyden)= 0.16759E+01
rms(prec ) = 0.17887E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6133
2.0393 0.6558 0.6558 0.4516 0.4516 0.1066 0.2969 0.2488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1305.43846613
Ewald energy TEWEN = 355939.26389284
-Hartree energ DENC = -406307.25034423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.73249476
PAW double counting = 62252.32887496 -60635.60520932
entropy T*S EENTRO = -0.01681038
eigenvalues EBANDS = -2012.93767362
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -364.09567556 eV
energy without entropy = -364.07886518 energy(sigma->0) = -364.09007210
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10284
total energy-change (2. order) :-0.2158625E+01 (-0.1965549E+00)
number of electron 674.0000011 magnetization 54.3226515
augmentation part 201.0253014 magnetization 38.2218837
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.762921 electrons x Angstroem
Tr[quadrupol] -14355.889531
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017028 eV
added-field ion interaction -28.947384 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14744E+01 rms(broyden)= 0.14744E+01
rms(prec ) = 0.15427E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5906
2.0155 0.7067 0.7067 0.4554 0.4554 0.1066 0.3104 0.2793 0.2793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.68792589
Ewald energy TEWEN = 355939.26389284
-Hartree energ DENC = -406245.60644761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.53575978
PAW double counting = 62131.15893613 -60513.87883518
entropy T*S EENTRO = -0.00991562
eigenvalues EBANDS = -2094.35625052
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -366.25430098 eV
energy without entropy = -366.24438536 energy(sigma->0) = -366.25099577
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10286
total energy-change (2. order) :-0.3655329E+01 (-0.1055028E+00)
number of electron 674.0000011 magnetization 51.6277031
augmentation part 200.9532109 magnetization 35.4339810
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.389950 electrons x Angstroem
Tr[quadrupol] -14352.307883
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004449 eV
added-field ion interaction -13.632319 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13214E+01 rms(broyden)= 0.13213E+01
rms(prec ) = 0.14676E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6703
1.9499 1.0523 1.0523 0.6066 0.6066 0.4982 0.1066 0.3577 0.2575 0.2151
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.01557032
Ewald energy TEWEN = 355939.26389284
-Hartree energ DENC = -406176.74815747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.84834586
PAW double counting = 61910.22798799 -60291.62357905
entropy T*S EENTRO = -0.00188232
eigenvalues EBANDS = -2180.84244121
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.90962974 eV
energy without entropy = -369.90774742 energy(sigma->0) = -369.90900230
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11831
total energy-change (2. order) :-0.9027897E+01 (-0.2880141E+00)
number of electron 674.0000011 magnetization 49.3481186
augmentation part 201.0016130 magnetization 33.4754584
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.392924 electrons x Angstroem
Tr[quadrupol] -14343.494980
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004517 eV
added-field ion interaction 25.459707 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13888E+01 rms(broyden)= 0.13870E+01
rms(prec ) = 0.16029E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6571
1.8020 1.1183 1.1183 0.7832 0.6257 0.6257 0.1066 0.3258 0.2827 0.2424
0.1972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.10752768
Ewald energy TEWEN = 355939.26389284
-Hartree energ DENC = -405996.55904956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.42671066
PAW double counting = 61605.85358080 -59986.32190617
entropy T*S EENTRO = 0.00159782
eigenvalues EBANDS = -2403.66051437
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.93752698 eV
energy without entropy = -378.93912481 energy(sigma->0) = -378.93805959
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10836
total energy-change (2. order) :-0.4034307E+01 (-0.1577884E+00)
number of electron 674.0000011 magnetization 48.0372946
augmentation part 200.8495611 magnetization 32.6025842
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.748937 electrons x Angstroem
Tr[quadrupol] -14338.855877
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016410 eV
added-field ion interaction 55.231441 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96797E+00 rms(broyden)= 0.96769E+00
rms(prec ) = 0.11057E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6545
1.7466 1.0869 1.0869 0.9997 0.6371 0.6371 0.4012 0.4012 0.1066 0.2844
0.2600 0.2065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1408.86736926
Ewald energy TEWEN = 355939.26389284
-Hartree energ DENC = -405899.23465424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.49713299
PAW double counting = 61490.11929203 -59870.34884475
entropy T*S EENTRO = 0.00175060
eigenvalues EBANDS = -2532.08840583
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.97183380 eV
energy without entropy = -382.97358440 energy(sigma->0) = -382.97241733
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10266
total energy-change (2. order) :-0.2170984E+01 (-0.6349035E-01)
number of electron 674.0000011 magnetization 45.8534842
augmentation part 200.7557242 magnetization 30.7364344
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.754913 electrons x Angstroem
Tr[quadrupol] -14337.560164
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016673 eV
added-field ion interaction 57.924512 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85119E+00 rms(broyden)= 0.85115E+00
rms(prec ) = 0.92969E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6986
1.7765 1.7765 0.9624 0.9624 0.7567 0.5742 0.5742 0.5325 0.1066 0.3406
0.2518 0.2639 0.2029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1411.56017682
Ewald energy TEWEN = 355939.26389284
-Hartree energ DENC = -405880.64336066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.55370794
PAW double counting = 61470.01570073 -59850.18111301
entropy T*S EENTRO = -0.00330533
eigenvalues EBANDS = -2553.65915074
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.14281811 eV
energy without entropy = -385.13951277 energy(sigma->0) = -385.14171633
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11266
total energy-change (2. order) :-0.3355342E+01 (-0.9529715E-01)
number of electron 674.0000011 magnetization 44.8231196
augmentation part 200.4368643 magnetization 30.7810692
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.765145 electrons x Angstroem
Tr[quadrupol] -14335.283810
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017128 eV
added-field ion interaction 54.143837 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86564E+00 rms(broyden)= 0.86299E+00
rms(prec ) = 0.90051E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6802
1.9890 1.9890 0.8567 0.8567 0.6791 0.6791 0.5074 0.5074 0.1066 0.3239
0.3239 0.2525 0.2481 0.2029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1407.77904739
Ewald energy TEWEN = 355939.26389284
-Hartree energ DENC = -405861.69686829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.74170670
PAW double counting = 61424.22109493 -59804.17689935
entropy T*S EENTRO = -0.00791152
eigenvalues EBANDS = -2569.57285566
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.49815965 eV
energy without entropy = -388.49024813 energy(sigma->0) = -388.49552248
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10782
total energy-change (2. order) :-0.1462059E+01 (-0.4675903E-01)
number of electron 674.0000011 magnetization 43.9925809
augmentation part 200.5912756 magnetization 30.0238351
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.939599 electrons x Angstroem
Tr[quadrupol] -14332.960792
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.025828 eV
added-field ion interaction 66.488708 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85763E+00 rms(broyden)= 0.85628E+00
rms(prec ) = 0.92789E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6744
2.0380 2.0380 0.9065 0.9065 0.7177 0.7177 0.5461 0.5461 0.1066 0.3342
0.3342 0.2472 0.2472 0.2015 0.2285
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1420.11521787
Ewald energy TEWEN = 355939.26389284
-Hartree energ DENC = -405815.11083405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.99336525
PAW double counting = 61356.23926715 -59736.07305201
entropy T*S EENTRO = -0.00772570
eigenvalues EBANDS = -2629.33098286
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.96021820 eV
energy without entropy = -389.95249250 energy(sigma->0) = -389.95764297
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10389
total energy-change (2. order) :-0.1977569E+00 (-0.1811737E-01)
number of electron 674.0000011 magnetization 42.6875770
augmentation part 200.4090841 magnetization 29.2272166
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.900400 electrons x Angstroem
Tr[quadrupol] -14332.909706
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.023718 eV
added-field ion interaction 63.714882 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71948E+00 rms(broyden)= 0.71850E+00
rms(prec ) = 0.78924E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7027
2.0935 2.0935 0.9768 0.9768 0.7429 0.7429 0.6655 0.6655 0.4696 0.4696
0.1066 0.3163 0.2578 0.2620 0.2052 0.1988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1417.34350180
Ewald energy TEWEN = 355939.26389284
-Hartree energ DENC = -405822.03437623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.05014325
PAW double counting = 61301.65978705 -59680.88764452
entropy T*S EENTRO = -0.01229055
eigenvalues EBANDS = -2620.49162206
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.15797511 eV
energy without entropy = -390.14568456 energy(sigma->0) = -390.15387826
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11716
total energy-change (2. order) :-0.2178432E+01 (-0.4114199E-01)
number of electron 674.0000011 magnetization 39.9169318
augmentation part 200.5869464 magnetization 26.7253680
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 1.029821 electrons x Angstroem
Tr[quadrupol] -14331.468891
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.031026 eV
added-field ion interaction 63.655241 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96315E+00 rms(broyden)= 0.96204E+00
rms(prec ) = 0.10319E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7255
2.1982 2.1982 1.1726 1.1726 0.8412 0.8412 0.6471 0.6471 0.5088 0.5088
0.1066 0.3300 0.2797 0.2467 0.2467 0.2026 0.1859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1417.27655182
Ewald energy TEWEN = 355939.26389284
-Hartree energ DENC = -405803.63538968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.79291109
PAW double counting = 61258.17819481 -59637.16294167
entropy T*S EENTRO = -0.01052650
eigenvalues EBANDS = -2639.98973280
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.33640678 eV
energy without entropy = -392.32588028 energy(sigma->0) = -392.33289795
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12506
total energy-change (2. order) :-0.1469452E+01 (-0.7667460E-01)
number of electron 674.0000011 magnetization 39.6177879
augmentation part 200.6722790 magnetization 28.0633861
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.937746 electrons x Angstroem
Tr[quadrupol] -14331.949397
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.025726 eV
added-field ion interaction 55.165988 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11234E+01 rms(broyden)= 0.11220E+01
rms(prec ) = 0.12194E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6940
2.1487 2.1487 1.2061 1.2061 0.9189 0.9189 0.6347 0.6347 0.4990 0.4990
0.1066 0.3255 0.2794 0.2444 0.2444 0.2024 0.1755 0.0985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1408.79259920
Ewald energy TEWEN = 355939.26389284
-Hartree energ DENC = -405829.50732817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.08068600
PAW double counting = 61181.35763527 -59559.28350340
entropy T*S EENTRO = -0.01564316
eigenvalues EBANDS = -2607.44483071
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.80585882 eV
energy without entropy = -393.79021566 energy(sigma->0) = -393.80064444
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10312
total energy-change (2. order) : 0.8316120E+00 (-0.4074994E-02)
number of electron 674.0000011 magnetization 35.8989429
augmentation part 200.6211870 magnetization 24.4242922
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.909651 electrons x Angstroem
Tr[quadrupol] -14332.282081
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.024208 eV
added-field ion interaction 53.513183 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10320E+01 rms(broyden)= 0.10320E+01
rms(prec ) = 0.11186E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7379
2.4423 2.4423 1.3664 1.3664 0.8735 0.8735 0.5990 0.5990 0.6484 0.1066
0.4375 0.3866 0.3866 0.2888 0.2888 0.2495 0.2024 0.2316 0.2316
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1407.14131242
Ewald energy TEWEN = 355939.26389284
-Hartree energ DENC = -405837.37392456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.81337811
PAW double counting = 61180.20575112 -59558.03881020
entropy T*S EENTRO = -0.01542499
eigenvalues EBANDS = -2597.92105491
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.97424687 eV
energy without entropy = -392.95882188 energy(sigma->0) = -392.96910521
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14017
total energy-change (2. order) :-0.2932185E+01 (-0.8651142E-01)
number of electron 674.0000011 magnetization 32.6573820
augmentation part 200.1419861 magnetization 21.9649997
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.760140 electrons x Angstroem
Tr[quadrupol] -14333.397990
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016904 eV
added-field ion interaction 42.449759 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61352E+00 rms(broyden)= 0.60806E+00
rms(prec ) = 0.64149E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7749
3.5385 2.1955 1.4459 1.4459 0.9242 0.9242 0.6088 0.6088 0.6873 0.5200
0.1066 0.3595 0.3595 0.2902 0.2902 0.2783 0.2025 0.2438 0.2438 0.2245
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1396.08519219
Ewald energy TEWEN = 355939.26389284
-Hartree energ DENC = -405876.80754613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.54054317
PAW double counting = 61134.65856801 -59511.97854317
entropy T*S EENTRO = -0.01197536
eigenvalues EBANDS = -2548.60719644
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.90643159 eV
energy without entropy = -395.89445623 energy(sigma->0) = -395.90243980
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13750
total energy-change (2. order) :-0.4767823E+01 (-0.6828987E-01)
number of electron 674.0000011 magnetization 30.5510700
augmentation part 200.0156919 magnetization 20.9570883
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.619629 electrons x Angstroem
Tr[quadrupol] -14334.588192
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011232 eV
added-field ion interaction 32.754219 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61366E+00 rms(broyden)= 0.61339E+00
rms(prec ) = 0.63330E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7870
4.1403 2.1380 1.5199 1.5199 0.9447 0.9447 0.6143 0.6143 0.6031 0.6031
0.1066 0.3213 0.3213 0.3482 0.3482 0.3090 0.2542 0.2542 0.2151 0.2063
0.2001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1386.39532480
Ewald energy TEWEN = 355939.26389284
-Hartree energ DENC = -405912.24454914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.47541254
PAW double counting = 61075.57856072 -59452.22014461
entropy T*S EENTRO = -0.01854584
eigenvalues EBANDS = -2504.85483956
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.67425494 eV
energy without entropy = -400.65570910 energy(sigma->0) = -400.66807299
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12379
total energy-change (2. order) :-0.1950716E+01 (-0.3089150E-01)
number of electron 674.0000011 magnetization 29.5092520
augmentation part 199.9398077 magnetization 20.6729108
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.534399 electrons x Angstroem
Tr[quadrupol] -14335.707404
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008355 eV
added-field ion interaction 26.654409 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56340E+00 rms(broyden)= 0.56338E+00
rms(prec ) = 0.57234E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7901
4.3475 2.1262 1.5715 1.5715 0.9697 0.9697 0.6209 0.6209 0.5748 0.5748
0.4772 0.4772 0.1066 0.3535 0.3535 0.2705 0.2705 0.2543 0.2543 0.2243
0.2024 0.1901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.29839161
Ewald energy TEWEN = 355939.26389284
-Hartree energ DENC = -405935.71936226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.94129224
PAW double counting = 61055.00324724 -59431.47231010
entropy T*S EENTRO = -0.02418161
eigenvalues EBANDS = -2475.86657436
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.62497108 eV
energy without entropy = -402.60078948 energy(sigma->0) = -402.61691055
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11559
total energy-change (2. order) :-0.9606688E+00 (-0.1410800E-01)
number of electron 674.0000011 magnetization 26.6936143
augmentation part 199.9293642 magnetization 18.3948117
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.487923 electrons x Angstroem
Tr[quadrupol] -14336.321886
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006965 eV
added-field ion interaction 21.424739 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53714E+00 rms(broyden)= 0.53713E+00
rms(prec ) = 0.54939E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7968
4.5873 2.1272 1.6149 1.6149 1.0134 1.0134 0.6478 0.6478 0.5763 0.5763
0.5772 0.5772 0.1066 0.3540 0.3540 0.2802 0.2802 0.2705 0.2473 0.2473
0.2200 0.2029 0.1890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.07011209
Ewald energy TEWEN = 355939.26389284
-Hartree energ DENC = -405943.73219364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.18628408
PAW double counting = 61065.38178114 -59442.11797676
entropy T*S EENTRO = -0.02903070
eigenvalues EBANDS = -2462.55914225
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.58563989 eV
energy without entropy = -403.55660919 energy(sigma->0) = -403.57596299
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13470
total energy-change (2. order) :-0.2121647E+01 (-0.4777784E-01)
number of electron 674.0000011 magnetization 24.1742077
augmentation part 199.9031083 magnetization 17.3928238
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.315331 electrons x Angstroem
Tr[quadrupol] -14338.131949
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002909 eV
added-field ion interaction 12.905400 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55048E+00 rms(broyden)= 0.55045E+00
rms(prec ) = 0.56443E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7641
4.5735 2.1270 1.6113 1.6113 1.0125 1.0125 0.6470 0.6470 0.5739 0.5739
0.5763 0.5763 0.1066 0.3554 0.3554 0.2793 0.2793 0.2703 0.2477 0.2477
0.2196 0.2028 0.1890 0.0430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.55482886
Ewald energy TEWEN = 355939.26389284
-Hartree energ DENC = -405968.87930718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.36896270
PAW double counting = 61063.84076353 -59440.80430525
entropy T*S EENTRO = -0.03487501
eigenvalues EBANDS = -2428.96788077
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.70728697 eV
energy without entropy = -405.67241195 energy(sigma->0) = -405.69566196
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12440
total energy-change (2. order) :-0.1282383E+01 (-0.2233655E-01)
number of electron 674.0000011 magnetization 24.1769691
augmentation part 199.8749467 magnetization 18.7572697
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.191266 electrons x Angstroem
Tr[quadrupol] -14339.317042
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001070 eV
added-field ion interaction 6.686513 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57534E+00 rms(broyden)= 0.57534E+00
rms(prec ) = 0.58673E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7752
4.5341 2.1275 1.5859 1.5859 1.0346 1.0346 0.7576 0.6791 0.6791 0.6001
0.6001 0.5769 0.5769 0.1066 0.3601 0.3601 0.2920 0.2920 0.2846 0.2501
0.2501 0.2267 0.2032 0.1944 0.1877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.33778004
Ewald energy TEWEN = 355939.26389284
-Hartree energ DENC = -405984.94378148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.27309212
PAW double counting = 61043.74667801 -59420.71011171
entropy T*S EENTRO = -0.02897951
eigenvalues EBANDS = -2406.87887395
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.98967034 eV
energy without entropy = -406.96069083 energy(sigma->0) = -406.98001050
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10549
total energy-change (2. order) : 0.1518039E+00 (-0.6167386E-03)
number of electron 674.0000011 magnetization 23.9047513
augmentation part 199.8754175 magnetization 18.4808263
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.188903 electrons x Angstroem
Tr[quadrupol] -14339.284504
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001044 eV
added-field ion interaction 6.040283 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57296E+00 rms(broyden)= 0.57296E+00
rms(prec ) = 0.58427E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7391
4.5522 2.1339 1.5800 1.5800 1.0312 1.0312 0.6277 0.6647 0.6647 0.5966
0.5966 0.5846 0.5846 0.3611 0.3611 0.1066 0.2896 0.2896 0.2828 0.2501
0.2501 0.2230 0.2028 0.1898 0.1678 0.0148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.69157639
Ewald energy TEWEN = 355939.26389284
-Hartree energ DENC = -405984.93483563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.42433597
PAW double counting = 61043.80233887 -59420.77376049
entropy T*S EENTRO = -0.02909939
eigenvalues EBANDS = -2406.23294827
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.83786641 eV
energy without entropy = -406.80876701 energy(sigma->0) = -406.82816661
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10258
total energy-change (2. order) :-0.1693181E-01 (-0.4764984E-03)
number of electron 674.0000011 magnetization 24.1219447
augmentation part 199.8718780 magnetization 18.9081845
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.194955 electrons x Angstroem
Tr[quadrupol] -14339.389779
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001112 eV
added-field ion interaction 6.233788 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59341E+00 rms(broyden)= 0.59341E+00
rms(prec ) = 0.60556E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7914
5.0637 1.9601 1.6140 1.6140 1.3545 1.1183 1.1183 0.7679 0.7679 0.6097
0.6097 0.6549 0.6549 0.3771 0.3771 0.1066 0.3086 0.3086 0.2726 0.2726
0.2880 0.2503 0.2503 0.2184 0.2026 0.1892 0.0369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.88501389
Ewald energy TEWEN = 355939.26389284
-Hartree energ DENC = -405985.68503771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.40539212
PAW double counting = 61036.38708349 -59413.35803823
entropy T*S EENTRO = -0.02765286
eigenvalues EBANDS = -2405.67608506
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.85479822 eV
energy without entropy = -406.82714536 energy(sigma->0) = -406.84558060
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16468
total energy-change (2. order) :-0.5877747E+00 (-0.1904754E-01)
number of electron 674.0000011 magnetization 24.6920600
augmentation part 199.9085235 magnetization 18.8276597
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.038343 electrons x Angstroem
Tr[quadrupol] -14339.834470
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000043 eV
added-field ion interaction 1.340438 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56629E+00 rms(broyden)= 0.56628E+00
rms(prec ) = 0.59858E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8211
5.5436 1.9098 1.9098 1.6663 1.6663 1.1338 1.1338 0.8287 0.8287 0.6070
0.6070 0.6108 0.6108 0.4018 0.4018 0.4062 0.1066 0.3224 0.3224 0.2819
0.2819 0.2599 0.2521 0.2521 0.2173 0.2026 0.1892 0.0375
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.99273240
Ewald energy TEWEN = 355939.26389284
-Hartree energ DENC = -405991.66393102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.95887612
PAW double counting = 61117.20161439 -59494.67990995
entropy T*S EENTRO = -0.03007400
eigenvalues EBANDS = -2394.43640697
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.44257288 eV
energy without entropy = -407.41249888 energy(sigma->0) = -407.43254821
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16965
total energy-change (2. order) : 0.3975697E+00 (-0.2182296E-01)
number of electron 674.0000011 magnetization 26.2135944
augmentation part 199.9450678 magnetization 19.4455388
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.104004 electrons x Angstroem
Tr[quadrupol] -14340.677140
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000316 eV
added-field ion interaction -3.946191 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58975E+00 rms(broyden)= 0.58974E+00
rms(prec ) = 0.63743E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8678
6.2711 2.6958 1.8536 1.6616 1.6616 1.1602 1.1602 0.9293 0.9293 0.6098
0.6098 0.6237 0.6237 0.6415 0.3942 0.3942 0.1066 0.3196 0.3196 0.2846
0.2846 0.2666 0.2538 0.2538 0.1893 0.2026 0.2145 0.2145 0.0375
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.70583038
Ewald energy TEWEN = 355939.26389284
-Hartree energ DENC = -406004.13770671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.62689027
PAW double counting = 61174.79321423 -59552.38608867
entropy T*S EENTRO = -0.02735345
eigenvalues EBANDS = -2376.83431540
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.04500320 eV
energy without entropy = -407.01764975 energy(sigma->0) = -407.03588539
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17132
total energy-change (2. order) : 0.1932062E+01 (-0.2925445E-01)
number of electron 674.0000011 magnetization 29.1732707
augmentation part 199.9811992 magnetization 20.9516939
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.305532 electrons x Angstroem
Tr[quadrupol] -14342.052578
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002731 eV
added-field ion interaction -5.211565 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63996E+00 rms(broyden)= 0.63994E+00
rms(prec ) = 0.68921E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8979
6.5901 3.6636 1.6886 1.6398 1.6398 1.1993 1.1993 1.0322 1.0322 0.6740
0.6740 0.6117 0.6117 0.6440 0.4190 0.3795 0.3795 0.1066 0.2804 0.2804
0.2974 0.2974 0.2674 0.2498 0.2498 0.2185 0.2026 0.1895 0.1825 0.0376
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.43804216
Ewald energy TEWEN = 355939.26389284
-Hartree energ DENC = -406026.04765705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.06777236
PAW double counting = 61235.48684774 -59612.77333104
entropy T*S EENTRO = -0.01193917
eigenvalues EBANDS = -2354.48720201
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.11294086 eV
energy without entropy = -405.10100170 energy(sigma->0) = -405.10896114
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17182
total energy-change (2. order) : 0.2274659E+01 (-0.3226468E-01)
number of electron 674.0000011 magnetization 29.6260192
augmentation part 200.0039614 magnetization 20.2228425
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.462358 electrons x Angstroem
Tr[quadrupol] -14343.026926
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006254 eV
added-field ion interaction -6.507099 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82057E+00 rms(broyden)= 0.82056E+00
rms(prec ) = 0.87242E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8690
6.5950 3.6555 1.6902 1.6398 1.6398 1.1988 1.1988 1.0321 1.0321 0.6740
0.6740 0.6117 0.6117 0.6441 0.4186 0.3796 0.3796 0.1066 0.2804 0.2804
0.2975 0.2975 0.2674 0.2498 0.2498 0.2185 0.2026 0.1895 0.1825 0.0376
0.0025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.13898432
Ewald energy TEWEN = 355939.26389284
-Hartree energ DENC = -406040.62023313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.89186858
PAW double counting = 61330.10971537 -59707.15881953
entropy T*S EENTRO = -0.01337310
eigenvalues EBANDS = -2339.40095072
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.83828205 eV
energy without entropy = -402.82490895 energy(sigma->0) = -402.83382435
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11197
total energy-change (2. order) : 0.5716875E+00 (-0.6186776E-03)
number of electron 674.0000011 magnetization 25.5575698
augmentation part 200.0072403 magnetization 16.0096405
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.471085 electrons x Angstroem
Tr[quadrupol] -14343.073103
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006492 eV
added-field ion interaction -5.224375 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84514E+00 rms(broyden)= 0.84514E+00
rms(prec ) = 0.89893E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8798
7.8701 1.6733 1.7778 1.7059 1.7059 1.3496 1.1413 1.1413 1.0619 1.0619
0.6963 0.6963 0.6100 0.6100 0.5684 0.5684 0.3868 0.3868 0.1066 0.0376
0.2788 0.2788 0.3108 0.3108 0.2652 0.2652 0.2504 0.2504 0.2179 0.2026
0.1892 0.1767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.42147077
Ewald energy TEWEN = 355939.26389284
-Hartree energ DENC = -406040.34788946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.50091535
PAW double counting = 61342.36917897 -59719.41365310
entropy T*S EENTRO = -0.01426335
eigenvalues EBANDS = -2340.99687987
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.26659454 eV
energy without entropy = -402.25233119 energy(sigma->0) = -402.26184009
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16941
total energy-change (2. order) :-0.1609622E+01 (-0.2650907E-01)
number of electron 674.0000011 magnetization 21.2524150
augmentation part 199.9977783 magnetization 12.9324661
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.383795 electrons x Angstroem
Tr[quadrupol] -14343.341849
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004309 eV
added-field ion interaction -4.256319 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62495E+00 rms(broyden)= 0.62495E+00
rms(prec ) = 0.66263E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9594
9.8372 1.8520 1.8520 1.8180 1.8180 1.7965 1.1174 1.1174 1.1105 1.1105
0.7651 0.7651 0.6067 0.6067 0.5854 0.5854 0.3856 0.3856 0.3975 0.1066
0.0376 0.3173 0.3173 0.2804 0.2804 0.2602 0.2602 0.2499 0.2499 0.2181
0.2026 0.1892 0.1767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.39170950
Ewald energy TEWEN = 355939.26389284
-Hartree energ DENC = -406038.63852399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.50323451
PAW double counting = 61258.53195403 -59635.83587175
entropy T*S EENTRO = -0.00754565
eigenvalues EBANDS = -2343.03569908
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.87621629 eV
energy without entropy = -403.86867064 energy(sigma->0) = -403.87370107
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17581
total energy-change (2. order) :-0.2191011E+01 (-0.3064034E-01)
number of electron 674.0000011 magnetization 16.2181404
augmentation part 199.9766541 magnetization 10.0179019
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.308680 electrons x Angstroem
Tr[quadrupol] -14343.787696
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002788 eV
added-field ion interaction -3.423292 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49798E+00 rms(broyden)= 0.49796E+00
rms(prec ) = 0.53789E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0406
12.4107 1.9909 1.9909 1.8871 1.8517 1.8517 1.2100 1.2100 1.1312 1.1312
0.7876 0.7876 0.6053 0.6053 0.5797 0.5797 0.5411 0.3944 0.3944 0.1066
0.0376 0.2802 0.2802 0.3195 0.3195 0.2933 0.2705 0.2513 0.2513 0.2427
0.2181 0.2026 0.1892 0.1767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.22625775
Ewald energy TEWEN = 355939.26389284
-Hartree energ DENC = -406030.82528657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.91810065
PAW double counting = 61202.15469148 -59580.03998965
entropy T*S EENTRO = -0.02614630
eigenvalues EBANDS = -2350.68938071
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.06722720 eV
energy without entropy = -406.04108090 energy(sigma->0) = -406.05851177
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17679
total energy-change (2. order) :-0.3200422E+01 (-0.3306347E-01)
number of electron 674.0000011 magnetization 12.1041250
augmentation part 199.9409151 magnetization 8.5880253
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.248763 electrons x Angstroem
Tr[quadrupol] -14344.661926
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001810 eV
added-field ion interaction -2.758806 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55330E+00 rms(broyden)= 0.55327E+00
rms(prec ) = 0.56161E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0678
13.9095 2.0206 2.0206 1.9200 1.8142 1.8142 1.2744 1.2744 1.1326 1.1326
0.7873 0.7873 0.6053 0.6053 0.5868 0.5868 0.5324 0.3932 0.3932 0.1066
0.0376 0.3726 0.3211 0.3211 0.2795 0.2795 0.2847 0.2548 0.2521 0.2521
0.2357 0.2184 0.2026 0.1892 0.1765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.89172123
Ewald energy TEWEN = 355939.26389284
-Hartree energ DENC = -406032.00696585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.54453108
PAW double counting = 61094.51157528 -59472.47320678
entropy T*S EENTRO = -0.01843698
eigenvalues EBANDS = -2349.93139347
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.26764934 eV
energy without entropy = -409.24921236 energy(sigma->0) = -409.26150368
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17404
total energy-change (2. order) : 0.8280522E+00 (-0.2669506E-01)
number of electron 674.0000011 magnetization 9.2624622
augmentation part 199.9207451 magnetization 7.3690520
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.083329 electrons x Angstroem
Tr[quadrupol] -14344.978128
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000203 eV
added-field ion interaction -4.404841 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73545E+00 rms(broyden)= 0.73543E+00
rms(prec ) = 0.76618E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0606
14.5368 2.0200 2.0200 1.8997 1.7891 1.7891 1.3155 1.3155 1.1285 1.1285
0.7909 0.7909 0.6052 0.6052 0.5853 0.5853 0.5199 0.4018 0.4018 0.0376
0.1066 0.3472 0.3226 0.3226 0.2786 0.2786 0.2910 0.2510 0.2510 0.2425
0.2190 0.2190 0.2172 0.2026 0.1892 0.1770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.24729408
Ewald energy TEWEN = 355939.26389284
-Hartree energ DENC = -406030.95957327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.41066977
PAW double counting = 60998.10340226 -59376.16326316
entropy T*S EENTRO = 0.01046038
eigenvalues EBANDS = -2349.30311334
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.43959713 eV
energy without entropy = -408.45005751 energy(sigma->0) = -408.44308392
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16580
total energy-change (2. order) : 0.2130632E+01 (-0.1317591E-01)
number of electron 674.0000011 magnetization 9.1732014
augmentation part 199.9248554 magnetization 7.8326657
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.000646 electrons x Angstroem
Tr[quadrupol] -14345.307231
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.034165 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85560E+00 rms(broyden)= 0.85559E+00
rms(prec ) = 0.91036E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0344
14.5464 2.0176 2.0176 1.9028 1.7901 1.7901 1.3148 1.3148 1.1287 1.1287
0.7908 0.7908 0.6053 0.6053 0.5863 0.5863 0.5179 0.4020 0.4020 0.0432
0.0376 0.1066 0.3463 0.3256 0.3256 0.2785 0.2785 0.2920 0.2511 0.2511
0.2397 0.2353 0.2353 0.2180 0.2026 0.1892 0.1768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.61817238
Ewald energy TEWEN = 355939.26389284
-Hartree energ DENC = -406029.20421352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.59270013
PAW double counting = 60944.08272494 -59322.36809226
entropy T*S EENTRO = 0.01715964
eigenvalues EBANDS = -2355.26194276
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.30896530 eV
energy without entropy = -406.32612494 energy(sigma->0) = -406.31468518
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10709
total energy-change (2. order) : 0.3147948E+00 (-0.2000282E-03)
number of electron 674.0000011 magnetization 9.5651141
augmentation part 199.9263188 magnetization 8.2561171
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.003434 electrons x Angstroem
Tr[quadrupol] -14345.316172
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.181525 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85804E+00 rms(broyden)= 0.85804E+00
rms(prec ) = 0.91322E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0383
14.4412 2.0974 2.0974 1.8558 1.8235 1.8235 1.2907 1.2907 1.1266 1.1266
0.7877 0.7877 0.5724 0.5724 0.6050 0.6050 0.5905 0.5905 0.5251 0.4119
0.3858 0.3858 0.1066 0.0376 0.3272 0.3272 0.2797 0.2797 0.2836 0.2575
0.2502 0.2502 0.2472 0.2026 0.2185 0.2289 0.1892 0.1766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.83386283
Ewald energy TEWEN = 355939.26389284
-Hartree energ DENC = -406028.58990019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.89743611
PAW double counting = 60947.92106687 -59326.27362053
entropy T*S EENTRO = 0.01715844
eigenvalues EBANDS = -2356.01470018
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.99417050 eV
energy without entropy = -406.01132894 energy(sigma->0) = -405.99988998
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11315
total energy-change (2. order) :-0.1095317E+00 (-0.5009413E-03)
number of electron 674.0000011 magnetization 7.7183414
augmentation part 199.9339522 magnetization 6.3668190
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.003390 electrons x Angstroem
Tr[quadrupol] -14345.269043
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.179216 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84204E+00 rms(broyden)= 0.84204E+00
rms(prec ) = 0.89513E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1025
16.3249 2.1468 2.1468 2.0214 2.0214 1.6939 1.1280 1.1280 1.2214 1.2214
1.1179 1.1179 0.7855 0.7855 0.6058 0.6058 0.6103 0.6103 0.5107 0.5107
0.3808 0.3808 0.1066 0.0376 0.3355 0.3355 0.2799 0.2799 0.2943 0.2695
0.2695 0.2535 0.2535 0.2361 0.2183 0.2026 0.1892 0.1766 0.1839
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.47312122
Ewald energy TEWEN = 355939.26389284
-Hartree energ DENC = -406026.35406808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.75091244
PAW double counting = 60968.68486690 -59347.15795647
entropy T*S EENTRO = 0.01781351
eigenvalues EBANDS = -2357.73291790
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.10370222 eV
energy without entropy = -406.12151574 energy(sigma->0) = -406.10964006
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16770
total energy-change (2. order) :-0.4932460E+00 (-0.9212208E-02)
number of electron 674.0000011 magnetization 5.1307270
augmentation part 199.9616318 magnetization 4.1862148
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.016353 electrons x Angstroem
Tr[quadrupol] -14345.345978
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000008 eV
added-field ion interaction 0.571704 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95966E+00 rms(broyden)= 0.95966E+00
rms(prec ) = 0.10233E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1381
18.1155 1.9557 1.9557 2.1155 2.1155 1.6205 1.4201 1.4201 1.2345 1.2345
1.0881 1.0881 0.7927 0.7927 0.6062 0.6062 0.6162 0.6162 0.5448 0.5448
0.4116 0.3810 0.3810 0.1066 0.0376 0.3265 0.3265 0.2800 0.2800 0.2783
0.2783 0.2527 0.2527 0.2528 0.2345 0.2184 0.2026 0.1892 0.1766 0.1750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.22403350
Ewald energy TEWEN = 355939.26389284
-Hartree energ DENC = -406015.28507748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.18497690
PAW double counting = 60971.46650469 -59350.49705191
entropy T*S EENTRO = 0.01506861
eigenvalues EBANDS = -2368.91992866
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.59694821 eV
energy without entropy = -406.61201682 energy(sigma->0) = -406.60197108
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17666
total energy-change (2. order) :-0.1022919E+01 (-0.1491480E-01)
number of electron 674.0000011 magnetization 4.4310117
augmentation part 200.1072613 magnetization 3.5935750
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.103795 electrons x Angstroem
Tr[quadrupol] -14345.555057
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000315 eV
added-field ion interaction 2.699517 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11945E+01 rms(broyden)= 0.11940E+01
rms(prec ) = 0.12991E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1318
18.5180 2.1345 2.1345 1.8531 1.8531 1.5911 1.5911 1.6354 1.2768 1.2768
1.0413 1.0413 0.7870 0.7870 0.6072 0.6072 0.6390 0.6390 0.5309 0.5309
0.4363 0.3773 0.3773 0.1066 0.0376 0.3484 0.3484 0.2801 0.2801 0.2763
0.2763 0.2610 0.2549 0.2549 0.2334 0.2026 0.2192 0.2171 0.1892 0.1767
0.1745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.35153936
Ewald energy TEWEN = 355939.26389284
-Hartree energ DENC = -406005.32709685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.18663481
PAW double counting = 60937.76144396 -59317.17021364
entropy T*S EENTRO = -0.00160804
eigenvalues EBANDS = -2380.63509283
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.61986707 eV
energy without entropy = -407.61825903 energy(sigma->0) = -407.61933105
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15254
total energy-change (2. order) :-0.5540289E+00 (-0.2873704E-02)
number of electron 674.0000011 magnetization 3.9179427
augmentation part 200.0757234 magnetization 3.3422075
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.123627 electrons x Angstroem
Tr[quadrupol] -14345.652213
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000447 eV
added-field ion interaction 2.846472 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12480E+01 rms(broyden)= 0.12480E+01
rms(prec ) = 0.13651E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1413
19.1906 2.1339 2.1339 1.7680 1.7680 1.7747 1.7747 1.5166 1.3357 1.3357
1.0354 1.0354 0.8159 0.8159 0.6099 0.6099 0.6431 0.6431 0.4908 0.4908
0.5071 0.5071 0.3850 0.3850 0.1066 0.0376 0.3965 0.2801 0.2801 0.3153
0.3153 0.2770 0.2770 0.2504 0.2504 0.2504 0.2329 0.2185 0.2026 0.1892
0.1766 0.1736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.49836239
Ewald energy TEWEN = 355939.26389284
-Hartree energ DENC = -406005.36100128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.63035012
PAW double counting = 60926.88835991 -59306.32458172
entropy T*S EENTRO = -0.00328312
eigenvalues EBANDS = -2380.71662839
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.17389594 eV
energy without entropy = -408.17061282 energy(sigma->0) = -408.17280156
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14716
total energy-change (2. order) :-0.5684687E+00 (-0.2713777E-02)
number of electron 674.0000011 magnetization 3.2909352
augmentation part 200.0420820 magnetization 2.9766011
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.117840 electrons x Angstroem
Tr[quadrupol] -14345.811496
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000406 eV
added-field ion interaction 2.361635 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12768E+01 rms(broyden)= 0.12767E+01
rms(prec ) = 0.13996E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1537
19.8590 2.1234 2.1234 1.9540 1.9540 1.7285 1.7285 1.4420 1.4420 1.3393
1.0567 1.0567 0.8513 0.8513 0.6610 0.6610 0.6023 0.6023 0.6075 0.6075
0.5370 0.5370 0.4047 0.3812 0.3812 0.1066 0.0376 0.3248 0.3248 0.2801
0.2801 0.2818 0.2818 0.2660 0.2522 0.2522 0.2026 0.2185 0.2378 0.2301
0.1892 0.1766 0.1740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.01356614
Ewald energy TEWEN = 355939.26389284
-Hartree energ DENC = -406006.43097013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.02242226
PAW double counting = 60930.75356129 -59310.28941244
entropy T*S EENTRO = -0.00348400
eigenvalues EBANDS = -2379.02257388
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.74236461 eV
energy without entropy = -408.73888062 energy(sigma->0) = -408.74120328
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15338
total energy-change (2. order) :-0.6605632E+00 (-0.4137111E-02)
number of electron 674.0000011 magnetization 2.7973249
augmentation part 199.9911039 magnetization 2.8440000
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.110258 electrons x Angstroem
Tr[quadrupol] -14346.033941
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000356 eV
added-field ion interaction 2.209676 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13333E+01 rms(broyden)= 0.13333E+01
rms(prec ) = 0.14597E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1673
20.4339 2.1647 2.1647 2.0929 2.0929 1.7304 1.7304 1.4939 1.4939 1.2461
1.0932 1.0932 0.8643 0.8643 0.7679 0.7679 0.6062 0.6062 0.6318 0.6318
0.5408 0.5408 0.4867 0.3806 0.3806 0.0376 0.1066 0.3852 0.2801 0.2801
0.3164 0.3079 0.2823 0.2823 0.2510 0.2510 0.2465 0.2465 0.2026 0.2186
0.2283 0.1892 0.1766 0.1739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.86165807
Ewald energy TEWEN = 355939.26389284
-Hartree energ DENC = -406006.56317265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.29056142
PAW double counting = 60935.27382119 -59314.95337577
entropy T*S EENTRO = 0.00101519
eigenvalues EBANDS = -2378.52796143
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.40292781 eV
energy without entropy = -409.40394300 energy(sigma->0) = -409.40326621
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15284
total energy-change (2. order) :-0.5819262E+00 (-0.3432672E-02)
number of electron 674.0000011 magnetization 2.7057415
augmentation part 200.1090997 magnetization 2.6071794
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.145516 electrons x Angstroem
Tr[quadrupol] -14345.748808
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000619 eV
added-field ion interaction 2.916293 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14157E+01 rms(broyden)= 0.14154E+01
rms(prec ) = 0.15579E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1701
20.9261 2.8493 1.7575 1.7575 1.7265 1.7265 1.3082 1.3082 0.9242 0.9242
0.9815 0.8976 0.8976 0.6112 0.6112 0.6230 0.5951 0.5951 0.0417 0.4685
0.4685 0.3503 0.3503 0.1514 0.3334 0.3107 0.3107 0.2344 0.2344 0.3074
0.1714 0.1760 0.1893 0.2061 0.2029 0.2766 0.2587 0.2587 0.2339 0.2492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.56801170
Ewald energy TEWEN = 355939.26389284
-Hartree energ DENC = -405996.81446848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.64961371
PAW double counting = 60938.88895504 -59318.79495819
entropy T*S EENTRO = -0.00503983
eigenvalues EBANDS = -2388.69149412
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.98485403 eV
energy without entropy = -409.97981420 energy(sigma->0) = -409.98317409
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16585
total energy-change (2. order) :-0.9727161E+00 (-0.8558671E-02)
number of electron 674.0000011 magnetization 2.6885980
augmentation part 200.2134761 magnetization 2.4302330
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.244396 electrons x Angstroem
Tr[quadrupol] -14345.067861
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001747 eV
added-field ion interaction 6.356315 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15685E+01 rms(broyden)= 0.15682E+01
rms(prec ) = 0.17362E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1539
21.1197 2.8567 1.7571 1.7571 1.8181 1.8181 1.2278 1.2278 0.9312 0.9312
0.9394 0.9394 0.8445 0.6139 0.6139 0.6428 0.6101 0.6101 0.0394 0.3846
0.3846 0.4425 0.4425 0.1892 0.1892 0.3235 0.3235 0.3345 0.2541 0.2541
0.1745 0.1745 0.1769 0.1897 0.2019 0.2971 0.2763 0.2763 0.2311 0.2458
0.2458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.00690499
Ewald energy TEWEN = 355939.26389284
-Hartree energ DENC = -405977.55189929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.63987444
PAW double counting = 60958.68626088 -59339.04718235
entropy T*S EENTRO = -0.00073776
eigenvalues EBANDS = -2410.90531722
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.95757016 eV
energy without entropy = -410.95683240 energy(sigma->0) = -410.95732424
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11632
total energy-change (2. order) :-0.4595296E-01 (-0.5286249E-03)
number of electron 674.0000011 magnetization 2.7367025
augmentation part 200.1818438 magnetization 2.5555950
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.232004 electrons x Angstroem
Tr[quadrupol] -14345.049809
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001575 eV
added-field ion interaction 6.726244 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15627E+01 rms(broyden)= 0.15627E+01
rms(prec ) = 0.17270E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1529
21.1505 2.9550 1.7155 1.7155 1.9093 1.9093 1.1995 1.1995 1.1258 1.1258
0.8928 0.8928 0.6850 0.6850 0.4754 0.4754 0.6384 0.6384 0.6169 0.6169
0.0487 0.4551 0.4551 0.3569 0.3569 0.1258 0.3356 0.3197 0.3197 0.3091
0.2393 0.2393 0.1730 0.1761 0.1889 0.2031 0.2031 0.2720 0.2720 0.2656
0.2420 0.2420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.37700707
Ewald energy TEWEN = 355939.26389284
-Hartree energ DENC = -405979.69678238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.52349983
PAW double counting = 60960.30280918 -59340.66115021
entropy T*S EENTRO = -0.00092027
eigenvalues EBANDS = -2409.06251248
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.00352312 eV
energy without entropy = -411.00260285 energy(sigma->0) = -411.00321636
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12838
total energy-change (2. order) :-0.7561172E-01 (-0.9784824E-03)
number of electron 674.0000011 magnetization 2.1542076
augmentation part 200.0118839 magnetization 2.4445201
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.221645 electrons x Angstroem
Tr[quadrupol] -14345.020363
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001437 eV
added-field ion interaction 6.425908 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15800E+01 rms(broyden)= 0.15796E+01
rms(prec ) = 0.17243E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1536
21.4612 3.0341 1.7719 1.7719 1.9978 1.9978 1.3129 1.3129 1.0083 1.0083
0.9123 0.9123 0.7761 0.7761 0.0438 0.6538 0.6538 0.4149 0.4149 0.5643
0.5643 0.4041 0.4041 0.4713 0.4713 0.1348 0.3444 0.3444 0.3241 0.3241
0.2442 0.2442 0.2989 0.1723 0.1763 0.1885 0.2036 0.2036 0.2843 0.2597
0.2597 0.2419 0.2419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.07680841
Ewald energy TEWEN = 355939.26389284
-Hartree energ DENC = -405981.23960959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.36480242
PAW double counting = 60963.05160648 -59343.43307059
entropy T*S EENTRO = -0.00054086
eigenvalues EBANDS = -2407.11365727
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.07913484 eV
energy without entropy = -411.07859398 energy(sigma->0) = -411.07895456
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15546
total energy-change (2. order) :-0.1531166E+00 (-0.3250610E-02)
number of electron 674.0000011 magnetization 1.7025561
augmentation part 200.0261219 magnetization 2.1487690
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.254101 electrons x Angstroem
Tr[quadrupol] -14344.295994
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001889 eV
added-field ion interaction 3.576153 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16714E+01 rms(broyden)= 0.16714E+01
rms(prec ) = 0.18210E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1657
21.7113 3.0825 2.2804 2.2804 1.9023 1.9023 1.3497 1.3497 0.9295 0.9295
0.9212 0.9212 0.8362 0.8362 0.6482 0.6482 0.4380 0.4380 0.0376 0.5365
0.5365 0.5670 0.5670 0.3794 0.3794 0.3857 0.3857 0.1354 0.3201 0.3201
0.3304 0.2444 0.2444 0.2937 0.1725 0.1761 0.1886 0.2031 0.2031 0.2693
0.2693 0.2559 0.2419 0.2419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.22660130
Ewald energy TEWEN = 355939.26389284
-Hartree energ DENC = -405974.13473813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.20547443
PAW double counting = 60953.04671003 -59333.53867377
entropy T*S EENTRO = 0.00023608
eigenvalues EBANDS = -2411.25238757
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.23225148 eV
energy without entropy = -411.23248756 energy(sigma->0) = -411.23233018
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15986
total energy-change (2. order) :-0.1477002E+00 (-0.3716792E-02)
number of electron 674.0000011 magnetization 1.6192988
augmentation part 200.0225152 magnetization 2.2489744
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 0.304528 electrons x Angstroem
Tr[quadrupol] -14343.901998
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002713 eV
added-field ion interaction 0.651443 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17852E+01 rms(broyden)= 0.17852E+01
rms(prec ) = 0.19480E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0643
17.2031 2.8589 2.0894 2.0894 1.7045 1.7045 1.0884 1.0884 0.9748 0.9748
0.7773 0.7773 0.5363 0.5363 0.5788 0.5788 0.5846 0.5846 0.0522 0.4365
0.4365 0.0708 0.4177 0.3923 0.3738 0.3738 0.3028 0.2990 0.2603 0.2603
0.2644 0.2475 0.2475 0.2374 0.2169 0.2169 0.1757 0.1757 0.1934 0.1888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.30106793
Ewald energy TEWEN = 355939.26389284
-Hartree energ DENC = -405968.23935270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.09795990
PAW double counting = 60947.87291462 -59328.46442059
entropy T*S EENTRO = 0.00118378
eigenvalues EBANDS = -2414.16383077
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.37995168 eV
energy without entropy = -411.38113546 energy(sigma->0) = -411.38034627
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13139
total energy-change (2. order) : 0.6891770E-01 (-0.1660183E-02)
number of electron 674.0000011 magnetization 1.5985114
augmentation part 200.0903783 magnetization 2.0011432
DIPCOR: dipole corrections for dipol
direction 3 min pos 242,
dipolmoment 0.000000 0.000000 0.317059 electrons x Angstroem
Tr[quadrupol] -14343.658365
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002941 eV
added-field ion interaction -1.213730 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17600E+01 rms(broyden)= 0.17599E+01
rms(prec ) = 0.19209E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0906
18.0338 3.0063 2.2327 2.2327 1.7914 1.7914 1.0632 1.0632 1.0011 1.0011
0.8180 0.8180 0.5988 0.5988 0.5846 0.5846 0.3062 0.3062 0.5594 0.5444
0.5444 0.0167 0.4544 0.4172 0.3883 0.2885 0.2885 0.3261 0.3261 0.2998
0.1734 0.1756 0.1889 0.1971 0.2204 0.2204 0.2374 0.2452 0.2452 0.2522
0.2742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.43566716
Ewald energy TEWEN = 355939.26389284
-Hartree energ DENC = -405967.37804049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.23112247
PAW double counting = 60931.39728451 -59311.89182152
entropy T*S EENTRO = -0.00040065
eigenvalues EBANDS = -2413.31937161
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.31103398 eV
energy without entropy = -411.31063333 energy(sigma->0) = -411.31090043
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12446
total energy-change (2. order) :-0.6545258E-01 (-0.6674143E-03)
number of electron 674.0000011 magnetization 1.6656061
augmentation part 199.9843584 magnetization 2.3739026
DIPCOR: dipole corrections for dipol
direction 3 min pos 241,
dipolmoment 0.000000 0.000000 0.314768 electrons x Angstroem
Tr[quadrupol] -14343.413191
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002899 eV
added-field ion interaction -2.144112 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18099E+01 rms(broyden)= 0.18098E+01
rms(prec ) = 0.19646E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0995
17.7920 3.1489 2.4043 2.4043 1.8154 1.8154 1.1971 1.1971 1.0616 1.0616
0.8630 0.8630 0.7945 0.7945 0.6299 0.6299 0.5519 0.5519 0.3088 0.3088
0.0237 0.5103 0.5103 0.3831 0.3645 0.3645 0.2918 0.2918 0.3278 0.3115
0.1625 0.1950 0.1950 0.1754 0.1805 0.1918 0.2740 0.2584 0.2584 0.2330
0.2404 0.2404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.50532721
Ewald energy TEWEN = 355939.26389284
-Hartree energ DENC = -405968.27704323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.16195768
PAW double counting = 60934.14662743 -59314.66121222
entropy T*S EENTRO = 0.00313350
eigenvalues EBANDS = -2411.46980309
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.37648656 eV
energy without entropy = -411.37962006 energy(sigma->0) = -411.37753106
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13541
total energy-change (2. order) :-0.2454660E-01 (-0.9650449E-03)
number of electron 674.0000011 magnetization 1.8471946
augmentation part 199.9386718 magnetization 2.6786259
DIPCOR: dipole corrections for dipol
direction 3 min pos 240,
dipolmoment 0.000000 0.000000 0.327157 electrons x Angstroem
Tr[quadrupol] -14343.040585
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003131 eV
added-field ion interaction -3.204615 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18731E+01 rms(broyden)= 0.18730E+01
rms(prec ) = 0.20304E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0942
17.3365 3.1829 2.8138 2.8138 1.8643 1.8643 1.2039 1.2039 1.0642 1.0642
0.8949 0.8949 0.8014 0.8014 0.6776 0.5822 0.5822 0.0325 0.5504 0.5504
0.2961 0.2961 0.4966 0.1774 0.1774 0.4043 0.3298 0.3298 0.3420 0.3319
0.3319 0.3051 0.1722 0.1750 0.1923 0.1923 0.2167 0.2772 0.2608 0.2385
0.2385 0.2444 0.2444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.44459183
Ewald energy TEWEN = 355939.26389284
-Hartree energ DENC = -405968.44362765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.17811086
PAW double counting = 60936.78396609 -59317.32768965
entropy T*S EENTRO = 0.00661278
eigenvalues EBANDS = -2410.25752356
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.40103315 eV
energy without entropy = -411.40764594 energy(sigma->0) = -411.40323741
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12827
total energy-change (2. order) : 0.1447463E-01 (-0.7219806E-03)
number of electron 674.0000011 magnetization 1.7740518
augmentation part 199.9215281 magnetization 2.6101779
DIPCOR: dipole corrections for dipol
direction 3 min pos 240,
dipolmoment 0.000000 0.000000 0.334219 electrons x Angstroem
Tr[quadrupol] -14342.809957
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003268 eV
added-field ion interaction -3.273792 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19168E+01 rms(broyden)= 0.19168E+01
rms(prec ) = 0.20745E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1135
17.1556 4.0219 3.0122 3.0122 1.7097 1.7097 1.3973 1.3973 1.0627 1.0627
0.9155 0.9155 0.8348 0.8348 0.6573 0.6573 0.5891 0.5891 0.0231 0.3041
0.3041 0.5020 0.5020 0.3121 0.3121 0.4200 0.3829 0.3829 0.3539 0.3539
0.3255 0.3114 0.1726 0.1758 0.1871 0.1947 0.2111 0.2111 0.2813 0.2692
0.2325 0.2510 0.2415 0.2415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.37527743
Ewald energy TEWEN = 355939.26389284
-Hartree energ DENC = -405967.74755198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.20436970
PAW double counting = 60940.42182449 -59320.99643464
entropy T*S EENTRO = 0.00726740
eigenvalues EBANDS = -2410.86583708
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.38655852 eV
energy without entropy = -411.39382592 energy(sigma->0) = -411.38898099
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14910
total energy-change (2. order) :-0.2067982E-01 (-0.2056536E-02)
number of electron 674.0000011 magnetization 1.7281572
augmentation part 199.9221256 magnetization 2.6226948
DIPCOR: dipole corrections for dipol
direction 3 min pos 240,
dipolmoment 0.000000 0.000000 0.366264 electrons x Angstroem
Tr[quadrupol] -14342.510708
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003925 eV
added-field ion interaction -3.587691 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20040E+01 rms(broyden)= 0.20040E+01
rms(prec ) = 0.21730E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9799
11.9138 3.2751 3.2751 2.4974 1.2115 1.2115 1.4033 1.4033 1.1546 1.1546
0.7832 0.7832 0.4078 0.4078 0.5971 0.5971 0.5108 0.5108 0.4426 0.4426
0.5270 0.0069 0.4022 0.4022 0.2386 0.2386 0.3377 0.3377 0.1792 0.1792
0.1744 0.1770 0.1870 0.2881 0.2881 0.2297 0.2624 0.2624 0.2467 0.2467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.06072197
Ewald energy TEWEN = 355939.26389284
-Hartree energ DENC = -405966.40529640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.27890067
PAW double counting = 60934.49381880 -59315.13110423
entropy T*S EENTRO = 0.00654402
eigenvalues EBANDS = -2411.92534931
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.40723834 eV
energy without entropy = -411.41378236 energy(sigma->0) = -411.40941968
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11680
total energy-change (2. order) : 0.1935901E-02 (-0.5252177E-03)
number of electron 674.0000011 magnetization 1.7027965
augmentation part 199.9255261 magnetization 2.5852768
DIPCOR: dipole corrections for dipol
direction 3 min pos 240,
dipolmoment 0.000000 0.000000 0.356424 electrons x Angstroem
Tr[quadrupol] -14342.540192
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003717 eV
added-field ion interaction -3.491303 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19555E+01 rms(broyden)= 0.19555E+01
rms(prec ) = 0.21182E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9589
12.0349 3.0911 3.0911 2.5773 1.1322 1.1322 1.3924 1.3924 1.1514 1.1514
0.7989 0.7989 0.3704 0.3704 0.5223 0.5223 0.5920 0.5283 0.5283 0.5239
0.5239 0.0264 0.4440 0.3994 0.3994 0.2330 0.2330 0.3406 0.1831 0.1831
0.1745 0.1770 0.1879 0.2966 0.2818 0.2818 0.2299 0.2720 0.2566 0.2473
0.2435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.15731823
Ewald energy TEWEN = 355939.26389284
-Hartree energ DENC = -405963.92124604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.20623559
PAW double counting = 60939.33883170 -59319.96404419
entropy T*S EENTRO = 0.00649210
eigenvalues EBANDS = -2414.44341597
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.40530244 eV
energy without entropy = -411.41179454 energy(sigma->0) = -411.40746647
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11179
total energy-change (2. order) : 0.1544821E-02 (-0.2965328E-03)
number of electron 674.0000011 magnetization 1.6876965
augmentation part 199.9436313 magnetization 2.5253539
DIPCOR: dipole corrections for dipol
direction 3 min pos 240,
dipolmoment 0.000000 0.000000 0.355300 electrons x Angstroem
Tr[quadrupol] -14342.532637
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003693 eV
added-field ion interaction -3.480287 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19215E+01 rms(broyden)= 0.19215E+01
rms(prec ) = 0.20824E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9479
12.1332 3.0153 3.0153 2.6612 0.8381 0.8381 1.3076 1.3076 1.1436 1.1436
0.6708 0.6708 0.8114 0.8114 0.7591 0.6168 0.6168 0.5103 0.5103 0.0189
0.4561 0.4561 0.4699 0.4309 0.4309 0.2030 0.2030 0.3440 0.3440 0.2974
0.2974 0.2032 0.2032 0.1735 0.1768 0.1877 0.2932 0.2721 0.2297 0.2421
0.2486 0.2486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.16835782
Ewald energy TEWEN = 355939.26389284
-Hartree energ DENC = -405961.84657213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.18255387
PAW double counting = 60942.07924526 -59322.70273446
entropy T*S EENTRO = 0.00533872
eigenvalues EBANDS = -2416.50447284
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.40375762 eV
energy without entropy = -411.40909634 energy(sigma->0) = -411.40553719
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12367
total energy-change (2. order) :-0.1040297E-01 (-0.5469901E-03)
number of electron 674.0000011 magnetization 1.5348141
augmentation part 199.9691402 magnetization 2.2898373
DIPCOR: dipole corrections for dipol
direction 3 min pos 240,
dipolmoment 0.000000 0.000000 0.355636 electrons x Angstroem
Tr[quadrupol] -14342.445709
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003700 eV
added-field ion interaction -3.483585 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18723E+01 rms(broyden)= 0.18723E+01
rms(prec ) = 0.20302E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9743
12.3562 3.0661 3.0661 2.6647 1.4923 1.4923 1.1040 1.1040 1.1063 1.1063
1.1567 1.1567 0.7270 0.7270 0.4631 0.4631 0.6298 0.6298 0.0091 0.5587
0.5113 0.5113 0.4425 0.4425 0.1747 0.1747 0.4161 0.4161 0.3396 0.3114
0.3114 0.3191 0.1954 0.1954 0.1733 0.1766 0.1877 0.2843 0.2677 0.2280
0.2468 0.2468 0.2413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.16505240
Ewald energy TEWEN = 355939.26389284
-Hartree energ DENC = -405957.92719698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.14037747
PAW double counting = 60945.13214287 -59325.73559408
entropy T*S EENTRO = 0.00334238
eigenvalues EBANDS = -2420.40681080
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.41416059 eV
energy without entropy = -411.41750298 energy(sigma->0) = -411.41527472
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12838
total energy-change (2. order) :-0.2343591E-01 (-0.6244307E-03)
number of electron 674.0000011 magnetization 1.3431039
augmentation part 200.0265230 magnetization 1.9655968
DIPCOR: dipole corrections for dipol
direction 3 min pos 240,
dipolmoment 0.000000 0.000000 0.360330 electrons x Angstroem
Tr[quadrupol] -14342.325725
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003798 eV
added-field ion interaction -3.529565 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18176E+01 rms(broyden)= 0.18176E+01
rms(prec ) = 0.19769E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9791
12.5722 2.9710 2.9710 2.6481 1.6049 1.6049 1.2579 1.2579 1.2920 1.2920
1.1555 1.1555 0.7574 0.7574 0.6341 0.6341 0.3403 0.3403 0.5364 0.4851
0.4851 0.4877 0.4877 0.0104 0.4284 0.4284 0.2359 0.2359 0.3860 0.1775
0.1775 0.3405 0.3157 0.3157 0.1741 0.1766 0.1873 0.2745 0.2745 0.2273
0.2273 0.2648 0.2462 0.2462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.11897431
Ewald energy TEWEN = 355939.26389284
-Hartree energ DENC = -405952.57976233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.09299872
PAW double counting = 60944.26048408 -59324.83426150
entropy T*S EENTRO = 0.00046458
eigenvalues EBANDS = -2425.71102053
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.43759651 eV
energy without entropy = -411.43806109 energy(sigma->0) = -411.43775137
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12219
total energy-change (2. order) :-0.4649318E-01 (-0.4086844E-03)
number of electron 674.0000011 magnetization 0.7603221
augmentation part 200.0594118 magnetization 1.3288932
DIPCOR: dipole corrections for dipol
direction 3 min pos 240,
dipolmoment 0.000000 0.000000 0.360243 electrons x Angstroem
Tr[quadrupol] -14342.260121
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003797 eV
added-field ion interaction -3.528708 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17778E+01 rms(broyden)= 0.17778E+01
rms(prec ) = 0.19381E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9337
10.3607 3.0853 3.0853 1.6167 1.6167 1.7214 1.1302 1.1302 1.1655 1.1655
0.7736 0.7736 0.8810 0.4501 0.4501 0.6786 0.5540 0.5540 0.5715 0.5715
0.0033 0.4343 0.4343 0.0649 0.3672 0.3595 0.3263 0.1728 0.1780 0.1946
0.1946 0.2194 0.2194 0.2758 0.2758 0.2917 0.2701 0.2523 0.2371 0.2404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.11983309
Ewald energy TEWEN = 355939.26389284
-Hartree energ DENC = -405948.56578411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.02618086
PAW double counting = 60942.77836700 -59323.31673395
entropy T*S EENTRO = -0.00036875
eigenvalues EBANDS = -2429.74010998
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.48408969 eV
energy without entropy = -411.48372094 energy(sigma->0) = -411.48396677
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15959
total energy-change (2. order) :-0.9335912E-01 (-0.4466131E-02)
number of electron 674.0000011 magnetization 0.8952832
augmentation part 200.0152299 magnetization 1.7762243
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 0.410070 electrons x Angstroem
Tr[quadrupol] -14341.675476
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004920 eV
added-field ion interaction -6.463781 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19164E+01 rms(broyden)= 0.19164E+01
rms(prec ) = 0.20923E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9235
10.3932 3.1112 3.1112 1.6619 1.6619 1.7199 1.2030 1.2030 1.0353 1.0353
0.8589 0.8589 0.8955 0.6575 0.5834 0.5834 0.4092 0.4092 0.5480 0.5480
0.0015 0.5121 0.4491 0.0743 0.3583 0.3583 0.3305 0.1734 0.1769 0.1769
0.1852 0.2796 0.2796 0.2211 0.2211 0.2959 0.2863 0.2668 0.2375 0.2375
0.2531
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.18363756
Ewald energy TEWEN = 355939.26389284
-Hartree energ DENC = -405945.92359718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.05308065
PAW double counting = 60924.87617113 -59305.46604260
entropy T*S EENTRO = 0.00155748
eigenvalues EBANDS = -2429.51678199
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.57744881 eV
energy without entropy = -411.57900629 energy(sigma->0) = -411.57796797
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10959
total energy-change (2. order) :-0.2392817E-02 (-0.2190202E-03)
number of electron 674.0000011 magnetization 1.0812137
augmentation part 199.9841403 magnetization 1.9908661
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 0.401870 electrons x Angstroem
Tr[quadrupol] -14341.728552
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004725 eV
added-field ion interaction -7.533563 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18886E+01 rms(broyden)= 0.18886E+01
rms(prec ) = 0.20579E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9244
10.6856 3.0210 3.0210 1.7161 1.7161 1.8934 1.2315 1.2315 1.0314 1.0314
0.8678 0.8678 0.8920 0.6252 0.6252 0.3953 0.3953 0.6133 0.5703 0.5703
0.5705 0.0127 0.4293 0.4059 0.4059 0.0796 0.3410 0.3289 0.1717 0.1717
0.1723 0.1879 0.2615 0.2615 0.2236 0.2236 0.2831 0.2941 0.2671 0.2365
0.2407 0.2558
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.11405033
Ewald energy TEWEN = 355939.26389284
-Hartree energ DENC = -405945.20626762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.01552509
PAW double counting = 60930.83353697 -59311.40225725
entropy T*S EENTRO = 0.00311094
eigenvalues EBANDS = -2429.15206624
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.57984162 eV
energy without entropy = -411.58295256 energy(sigma->0) = -411.58087860
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15015
total energy-change (2. order) : 0.4303704E-02 (-0.1919676E-02)
number of electron 674.0000011 magnetization 1.1135040
augmentation part 199.9632767 magnetization 1.9733390
DIPCOR: dipole corrections for dipol
direction 3 min pos 236,
dipolmoment 0.000000 0.000000 0.378429 electrons x Angstroem
Tr[quadrupol] -14341.629906
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004190 eV
added-field ion interaction -8.223235 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18010E+01 rms(broyden)= 0.18009E+01
rms(prec ) = 0.19525E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8991
10.6715 2.7099 2.7099 2.0872 1.4596 1.4596 1.2496 1.2496 1.0003 1.0003
0.9579 0.9579 0.8892 0.3735 0.3735 0.7202 0.7202 0.6177 0.6177 0.5448
0.5448 0.0206 0.4577 0.4577 0.0692 0.3744 0.3744 0.3418 0.3288 0.3124
0.3124 0.1752 0.1752 0.1720 0.1887 0.2028 0.2890 0.2329 0.2329 0.2629
0.2629 0.2616 0.2402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.42491318
Ewald energy TEWEN = 355939.26389284
-Hartree energ DENC = -405939.14879873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.90531266
PAW double counting = 60939.61868831 -59320.11757227
entropy T*S EENTRO = 0.00509932
eigenvalues EBANDS = -2434.47770654
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.57553792 eV
energy without entropy = -411.58063724 energy(sigma->0) = -411.57723769
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16644
total energy-change (2. order) :-0.7167925E-01 (-0.4764990E-02)
number of electron 674.0000011 magnetization 1.0218869
augmentation part 199.9839299 magnetization 1.7543255
DIPCOR: dipole corrections for dipol
direction 3 min pos 236,
dipolmoment 0.000000 0.000000 0.361997 electrons x Angstroem
Tr[quadrupol] -14341.130212
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003834 eV
added-field ion interaction -7.866163 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16470E+01 rms(broyden)= 0.16470E+01
rms(prec ) = 0.17826E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9073
10.5769 2.0302 2.4462 2.2687 2.2687 1.1830 1.1830 1.2750 1.2750 1.0975
1.0975 0.9792 0.9792 0.8641 0.8641 0.1805 0.7239 0.7239 0.5915 0.5915
0.5261 0.5261 0.0259 0.4839 0.4093 0.4093 0.0660 0.3435 0.3416 0.3283
0.2934 0.2934 0.1746 0.1746 0.1720 0.1891 0.2073 0.2073 0.2927 0.2665
0.2640 0.2342 0.2457 0.2457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.78234114
Ewald energy TEWEN = 355939.26389284
-Hartree energ DENC = -405923.63699926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.69580593
PAW double counting = 60948.15027743 -59328.52575442
entropy T*S EENTRO = 0.00467676
eigenvalues EBANDS = -2450.33209091
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.64721717 eV
energy without entropy = -411.65189393 energy(sigma->0) = -411.64877609
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17146
total energy-change (2. order) :-0.1603457E+00 (-0.6119473E-02)
number of electron 674.0000011 magnetization 1.7998097
augmentation part 199.9975965 magnetization 2.4349682
DIPCOR: dipole corrections for dipol
direction 3 min pos 236,
dipolmoment 0.000000 0.000000 0.346486 electrons x Angstroem
Tr[quadrupol] -14340.259633
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003512 eV
added-field ion interaction -7.529109 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14667E+01 rms(broyden)= 0.14667E+01
rms(prec ) = 0.15857E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7804
6.0572 1.6171 2.2139 2.2139 1.3730 1.3730 1.2461 1.2461 0.9376 0.9376
0.9155 0.9155 0.9228 0.2225 0.7136 0.7136 0.6115 0.6115 0.5413 0.5413
0.0338 0.4873 0.0777 0.3940 0.3940 0.3558 0.1731 0.1806 0.1834 0.1984
0.3422 0.3147 0.3147 0.2963 0.2757 0.2757 0.2361 0.2509 0.2509 0.2565
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.11971622
Ewald energy TEWEN = 355939.26389284
-Hartree energ DENC = -405900.43047354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.37964193
PAW double counting = 60959.63007141 -59339.83480162
entropy T*S EENTRO = 0.00448606
eigenvalues EBANDS = -2473.89072944
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.80756282 eV
energy without entropy = -411.81204889 energy(sigma->0) = -411.80905818
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17894
total energy-change (2. order) :-0.1218592E+00 (-0.1777859E-01)
number of electron 674.0000011 magnetization 1.3940114
augmentation part 200.0047130 magnetization 1.6966984
DIPCOR: dipole corrections for dipol
direction 3 min pos 236,
dipolmoment 0.000000 0.000000 0.290747 electrons x Angstroem
Tr[quadrupol] -14339.957502
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002473 eV
added-field ion interaction -6.317904 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11871E+01 rms(broyden)= 0.11870E+01
rms(prec ) = 0.12847E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7751
6.0449 1.7607 2.2119 2.2119 1.2587 1.2587 1.3552 1.3552 0.9629 0.9629
0.2673 0.9288 0.9288 0.9299 0.7226 0.7226 0.5335 0.5335 0.6062 0.6062
0.0848 0.0848 0.4955 0.4147 0.4147 0.2334 0.2334 0.1759 0.1759 0.1730
0.1971 0.3486 0.3407 0.3237 0.3237 0.2974 0.2353 0.2776 0.2776 0.2446
0.2641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.33196066
Ewald energy TEWEN = 355939.26389284
-Hartree energ DENC = -405886.99312133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.13367984
PAW double counting = 60986.38964702 -59366.32001633
entropy T*S EENTRO = 0.00174211
eigenvalues EBANDS = -2488.68784018
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.92942207 eV
energy without entropy = -411.93116418 energy(sigma->0) = -411.93000277
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12420
total energy-change (2. order) :-0.6376537E-01 (-0.4896657E-03)
number of electron 674.0000011 magnetization 1.6246148
augmentation part 200.0152877 magnetization 1.9897515
DIPCOR: dipole corrections for dipol
direction 3 min pos 236,
dipolmoment 0.000000 0.000000 0.309621 electrons x Angstroem
Tr[quadrupol] -14339.634839
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002805 eV
added-field ion interaction -6.728030 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11778E+01 rms(broyden)= 0.11778E+01
rms(prec ) = 0.12775E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8533
6.4670 4.4065 2.7413 1.9384 1.5935 1.2758 1.2758 0.9907 0.9907 1.0275
1.0275 0.9039 0.9039 0.0799 0.6439 0.6439 0.6721 0.6721 0.6449 0.6135
0.6135 0.0612 0.0687 0.4746 0.4746 0.3592 0.3592 0.1732 0.1800 0.1815
0.1973 0.3625 0.3304 0.3304 0.3355 0.2942 0.2333 0.2432 0.2432 0.2595
0.2761 0.2730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.92150335
Ewald energy TEWEN = 355939.26389284
-Hartree energ DENC = -405878.82934332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.06036934
PAW double counting = 60977.19700208 -59357.10726589
entropy T*S EENTRO = 0.00278048
eigenvalues EBANDS = -2496.45275962
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.99318744 eV
energy without entropy = -411.99596792 energy(sigma->0) = -411.99411426
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17034
total energy-change (2. order) :-0.1253234E+00 (-0.9524569E-02)
number of electron 674.0000011 magnetization 2.0107228
augmentation part 200.0383120 magnetization 2.1710638
DIPCOR: dipole corrections for dipol
direction 3 min pos 236,
dipolmoment 0.000000 0.000000 0.291162 electrons x Angstroem
Tr[quadrupol] -14338.911227
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002480 eV
added-field ion interaction -6.326924 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99010E+00 rms(broyden)= 0.99009E+00
rms(prec ) = 0.10725E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9716
8.6672 7.0248 3.0873 1.7870 1.7870 1.2650 1.2650 1.0008 1.0008 1.0891
1.0891 0.8453 0.8453 0.8653 0.8653 0.6203 0.6203 0.0372 0.6179 0.6179
0.5748 0.5011 0.5011 0.3999 0.3999 0.0885 0.0885 0.3546 0.3546 0.1732
0.1799 0.1799 0.1967 0.3360 0.3269 0.3067 0.2898 0.2852 0.2734 0.2335
0.2436 0.2436 0.2513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.32293372
Ewald energy TEWEN = 355939.26389284
-Hartree energ DENC = -405859.65131015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.85605514
PAW double counting = 60990.95296445 -59370.70355988
entropy T*S EENTRO = 0.00113252
eigenvalues EBANDS = -2516.11125282
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.11851087 eV
energy without entropy = -412.11964340 energy(sigma->0) = -412.11888838
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17557
total energy-change (2. order) :-0.9504317E-01 (-0.1125527E-01)
number of electron 674.0000011 magnetization 1.7071010
augmentation part 200.0689073 magnetization 1.6150499
DIPCOR: dipole corrections for dipol
direction 3 min pos 241,
dipolmoment 0.000000 0.000000 0.263797 electrons x Angstroem
Tr[quadrupol] -14338.348606
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002036 eV
added-field ion interaction -1.796909 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78140E+00 rms(broyden)= 0.78139E+00
rms(prec ) = 0.84511E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0294
11.6216 6.9961 3.1775 1.8428 1.8428 1.2655 1.2655 1.0041 1.0041 0.9803
0.9803 0.9564 0.9564 0.8450 0.8450 0.6773 0.6773 0.6604 0.6604 0.0360
0.5556 0.0932 0.0932 0.4884 0.4884 0.4040 0.4040 0.3529 0.3529 0.1732
0.1806 0.1857 0.1985 0.2087 0.3360 0.3254 0.2343 0.2439 0.2439 0.3074
0.2719 0.2852 0.2852 0.2880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.85339264
Ewald energy TEWEN = 355939.26389284
-Hartree energ DENC = -405839.70750056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68123661
PAW double counting = 61010.38157211 -59389.96011743
entropy T*S EENTRO = 0.00031146
eigenvalues EBANDS = -2540.67697501
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.21355404 eV
energy without entropy = -412.21386550 energy(sigma->0) = -412.21365786
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 75) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15910
total energy-change (2. order) :-0.4846800E-01 (-0.3065562E-02)
number of electron 674.0000011 magnetization 1.4828490
augmentation part 200.1029346 magnetization 1.3526315
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 0.260476 electrons x Angstroem
Tr[quadrupol] -14337.962892
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001985 eV
added-field ion interaction -0.219958 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63452E+00 rms(broyden)= 0.63452E+00
rms(prec ) = 0.69006E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7919
6.8604 2.9585 1.5499 1.5499 1.2907 1.2907 1.1059 0.9649 0.9649 1.0113
1.0113 0.8082 0.8082 0.7997 0.5903 0.5964 0.5964 0.5543 0.5543 0.4546
0.4546 0.1205 0.1205 0.3784 0.3784 0.3413 0.3413 0.1660 0.1747 0.1845
0.1998 0.3326 0.3326 0.3045 0.2379 0.2471 0.2471 0.2466 0.2631 0.2828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.43039494
Ewald energy TEWEN = 355939.26389284
-Hartree energ DENC = -405823.20698979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.55438135
PAW double counting = 61017.93978215 -59397.40732737
entropy T*S EENTRO = -0.00000250
eigenvalues EBANDS = -2558.78678697
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.26202204 eV
energy without entropy = -412.26201955 energy(sigma->0) = -412.26202121
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 76) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) :-0.2424727E-01 (-0.4629405E-01)
number of electron 674.0000011 magnetization 1.4846967
augmentation part 200.2276480 magnetization 1.0808200
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.202468 electrons x Angstroem
Tr[quadrupol] -14335.963563
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001199 eV
added-field ion interaction 2.245391 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10452E+00 rms(broyden)= 0.10428E+00
rms(prec ) = 0.10934E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7796
6.9611 2.9968 1.5666 1.5666 1.4377 1.4377 1.2754 0.8613 0.8613 0.8952
0.8952 0.8891 0.8891 0.7113 0.6377 0.5868 0.5868 0.5132 0.5132 0.0284
0.4800 0.4800 0.1135 0.1135 0.3813 0.3813 0.3414 0.3414 0.3340 0.3340
0.1708 0.1763 0.1863 0.1996 0.2974 0.2347 0.2496 0.2496 0.2534 0.2534
0.2833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.89652943
Ewald energy TEWEN = 355939.26389284
-Hartree energ DENC = -405762.07994275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.34911321
PAW double counting = 61054.65864420 -59433.57517282
entropy T*S EENTRO = 0.00373293
eigenvalues EBANDS = -2622.75369967
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.28626932 eV
energy without entropy = -412.29000225 energy(sigma->0) = -412.28751363
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 77) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11927
total energy-change (2. order) : 0.1154689E-01 (-0.2421173E-03)
number of electron 674.0000011 magnetization 1.5471319
augmentation part 200.2253955 magnetization 1.1446965
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.203025 electrons x Angstroem
Tr[quadrupol] -14336.115661
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001206 eV
added-field ion interaction 4.674576 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99707E-01 rms(broyden)= 0.99696E-01
rms(prec ) = 0.10445E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7687
6.9930 2.8875 1.5639 1.5639 1.4232 1.4232 1.2869 0.8862 0.8862 0.2459
0.8951 0.8951 0.8680 0.8680 0.6952 0.6952 0.5894 0.5894 0.5053 0.5053
0.5037 0.5037 0.0967 0.1078 0.1487 0.1727 0.1756 0.1915 0.1973 0.3849
0.3620 0.3310 0.3310 0.3360 0.3360 0.2460 0.2460 0.2474 0.2474 0.2960
0.2729 0.2867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.32570813
Ewald energy TEWEN = 355939.26389284
-Hartree energ DENC = -405762.98417950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.36496796
PAW double counting = 61055.74483489 -59434.66550357
entropy T*S EENTRO = 0.00381057
eigenvalues EBANDS = -2624.27888705
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.27472242 eV
energy without entropy = -412.27853300 energy(sigma->0) = -412.27599261
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 78) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11148
total energy-change (2. order) : 0.9452651E-02 (-0.3091889E-04)
number of electron 674.0000011 magnetization 1.6093951
augmentation part 200.2248851 magnetization 1.1940674
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.203325 electrons x Angstroem
Tr[quadrupol] -14336.216093
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001209 eV
added-field ion interaction 5.894770 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10004E+00 rms(broyden)= 0.10004E+00
rms(prec ) = 0.10491E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7806
7.5596 2.8945 1.4865 1.4865 1.4010 1.4010 1.3046 0.9101 0.9101 0.9849
0.9849 0.8954 0.8954 0.4100 0.4100 0.6480 0.6480 0.5773 0.5773 0.5148
0.5148 0.5868 0.4881 0.0953 0.1444 0.1444 0.3434 0.3434 0.3682 0.1677
0.1778 0.3548 0.3332 0.3332 0.2017 0.2168 0.3029 0.2583 0.2583 0.2389
0.2496 0.2669 0.2775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.54589858
Ewald energy TEWEN = 355939.26389284
-Hartree energ DENC = -405763.81634917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.37642637
PAW double counting = 61055.07333509 -59433.98918744
entropy T*S EENTRO = 0.00380326
eigenvalues EBANDS = -2624.67372259
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.26526977 eV
energy without entropy = -412.26907303 energy(sigma->0) = -412.26653753
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 79) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10661
total energy-change (2. order) :-0.1136401E-01 (-0.2605082E-04)
number of electron 674.0000011 magnetization 1.1268687
augmentation part 200.2211122 magnetization 0.6992944
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.197201 electrons x Angstroem
Tr[quadrupol] -14336.256495
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001138 eV
added-field ion interaction 6.305615 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96101E-01 rms(broyden)= 0.96101E-01
rms(prec ) = 0.10058E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7949
7.2986 2.8900 1.9430 1.4243 1.4243 1.1892 1.1892 1.2270 1.1442 1.1442
0.7122 0.7122 0.9714 0.8584 0.8584 0.6514 0.6514 0.6004 0.6004 0.5136
0.5136 0.5359 0.5359 0.0868 0.1248 0.3449 0.3449 0.3814 0.1695 0.1732
0.1866 0.1866 0.3568 0.3341 0.3341 0.2585 0.2585 0.2228 0.3165 0.2974
0.2367 0.2527 0.2527 0.2687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.95681464
Ewald energy TEWEN = 355939.26389284
-Hartree energ DENC = -405765.07744624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.37034977
PAW double counting = 61060.91506523 -59439.84673002
entropy T*S EENTRO = 0.00298557
eigenvalues EBANDS = -2623.81219888
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.27663378 eV
energy without entropy = -412.27961935 energy(sigma->0) = -412.27762897
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 80) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14306
total energy-change (2. order) :-0.3251542E-01 (-0.2700975E-03)
number of electron 674.0000011 magnetization 0.1004847
augmentation part 200.2120273 magnetization -0.2189916
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.182745 electrons x Angstroem
Tr[quadrupol] -14336.353610
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000977 eV
added-field ion interaction 8.024360 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81477E-01 rms(broyden)= 0.81475E-01
rms(prec ) = 0.85917E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7034
2.8814 2.2195 2.2195 1.9172 1.3491 1.3491 1.0652 1.0652 1.0743 0.7524
0.7524 0.6835 0.6835 0.8786 0.8173 0.6836 0.6836 0.5801 0.5315 0.5315
0.0689 0.0924 0.4899 0.4899 0.1653 0.1779 0.1794 0.3648 0.3535 0.3535
0.3266 0.3169 0.3169 0.2026 0.2116 0.2848 0.2671 0.2671 0.2484 0.2414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.67572054
Ewald energy TEWEN = 355939.26389284
-Hartree energ DENC = -405766.82631254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.35797796
PAW double counting = 61074.78607255 -59453.76349553
entropy T*S EENTRO = 0.00280924
eigenvalues EBANDS = -2623.75644757
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.30914920 eV
energy without entropy = -412.31195844 energy(sigma->0) = -412.31008562
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 81) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15682
total energy-change (2. order) :-0.1257334E-01 (-0.6035921E-03)
number of electron 674.0000011 magnetization 0.0996121
augmentation part 200.3214129 magnetization 0.3456211
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.162689 electrons x Angstroem
Tr[quadrupol] -14336.501967
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000774 eV
added-field ion interaction 7.143697 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30062E+00 rms(broyden)= 0.29919E+00
rms(prec ) = 0.32343E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6968
2.8111 2.2391 2.0898 2.0898 1.3303 1.1951 1.1951 1.1430 1.1430 0.8052
0.8052 0.9544 0.7742 0.7742 0.8152 0.0120 0.5472 0.5472 0.6170 0.6170
0.5761 0.0857 0.4927 0.4927 0.1199 0.1601 0.3643 0.3643 0.3620 0.1776
0.1831 0.2027 0.2093 0.3173 0.3173 0.3170 0.2456 0.2456 0.2712 0.2712
0.2868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.79526032
Ewald energy TEWEN = 355939.26389284
-Hartree energ DENC = -405769.47568180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.37919187
PAW double counting = 61085.23858022 -59464.29162368
entropy T*S EENTRO = -0.00659292
eigenvalues EBANDS = -2620.17538269
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.32172254 eV
energy without entropy = -412.31512962 energy(sigma->0) = -412.31952490
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 82) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12156
total energy-change (2. order) :-0.7107466E-02 (-0.1489561E-03)
number of electron 674.0000011 magnetization 0.0276327
augmentation part 200.4124204 magnetization 0.5368529
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.170568 electrons x Angstroem
Tr[quadrupol] -14336.422387
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000851 eV
added-field ion interaction 8.507461 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52948E+00 rms(broyden)= 0.52864E+00
rms(prec ) = 0.56840E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6951
2.8379 2.0977 2.0977 2.2030 1.4087 1.4087 1.3487 1.0865 1.0865 0.8130
0.8130 0.9497 0.7496 0.7496 0.7602 0.5700 0.5700 0.0146 0.6580 0.5857
0.5857 0.5146 0.5146 0.0757 0.0863 0.3636 0.3636 0.1707 0.1781 0.2015
0.2015 0.2226 0.2226 0.3561 0.3474 0.3254 0.3133 0.2468 0.2536 0.2667
0.2871 0.2871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.15894723
Ewald energy TEWEN = 355939.26389284
-Hartree energ DENC = -405766.98401957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.38373012
PAW double counting = 61083.65198353 -59462.69250975
entropy T*S EENTRO = -0.00448337
eigenvalues EBANDS = -2624.05700433
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.32883001 eV
energy without entropy = -412.32434663 energy(sigma->0) = -412.32733555
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 83) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13653
total energy-change (2. order) : 0.7661061E-01 (-0.2952967E-03)
number of electron 674.0000011 magnetization -0.0117637
augmentation part 200.2534338 magnetization 0.0680597
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.149746 electrons x Angstroem
Tr[quadrupol] -14336.917762
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000656 eV
added-field ion interaction 12.383633 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14399E+00 rms(broyden)= 0.13968E+00
rms(prec ) = 0.15315E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7031
2.8917 2.1632 2.1632 2.1997 1.4913 1.4913 1.3397 0.9309 0.9309 1.0960
1.0960 0.9495 0.6015 0.6015 0.6946 0.6946 0.7275 0.7275 0.5408 0.5408
0.0153 0.5219 0.5219 0.4798 0.0690 0.0856 0.4375 0.3896 0.3570 0.3261
0.3261 0.3118 0.3118 0.1677 0.1752 0.1837 0.2006 0.2063 0.2222 0.2856
0.2675 0.2548 0.2461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.03531504
Ewald energy TEWEN = 355939.26389284
-Hartree energ DENC = -405772.79710085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.42606063
PAW double counting = 61091.54061161 -59470.60929965
entropy T*S EENTRO = -0.00346862
eigenvalues EBANDS = -2622.05886371
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.25221940 eV
energy without entropy = -412.24875078 energy(sigma->0) = -412.25106319
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 84) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13139
total energy-change (2. order) :-0.4026284E-01 (-0.2484949E-03)
number of electron 674.0000011 magnetization -0.0682950
augmentation part 200.2267629 magnetization -0.0393197
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.143004 electrons x Angstroem
Tr[quadrupol] -14336.887311
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000598 eV
added-field ion interaction 9.692663 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92952E-01 rms(broyden)= 0.92008E-01
rms(prec ) = 0.10138E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7147
2.8759 2.3940 2.3940 2.2087 1.5346 1.5346 1.3424 1.0005 1.0005 1.0415
1.0415 0.9617 0.6965 0.6965 0.7622 0.7622 0.6733 0.6733 0.5804 0.5804
0.0152 0.5330 0.5330 0.4888 0.0773 0.0859 0.4247 0.4247 0.3646 0.1742
0.1742 0.1802 0.1813 0.2092 0.2092 0.3439 0.3124 0.3124 0.3224 0.2863
0.2610 0.2610 0.2707 0.2470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.34440196
Ewald energy TEWEN = 355939.26389284
-Hartree energ DENC = -405776.41503849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.41960414
PAW double counting = 61092.60675018 -59471.67593440
entropy T*S EENTRO = -0.00115824
eigenvalues EBANDS = -2615.78563353
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.29248224 eV
energy without entropy = -412.29132400 energy(sigma->0) = -412.29209616
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 85) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11925
total energy-change (2. order) :-0.8526188E-02 (-0.7591583E-04)
number of electron 674.0000011 magnetization -0.1138613
augmentation part 200.2139500 magnetization -0.0886411
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.135293 electrons x Angstroem
Tr[quadrupol] -14336.889363
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000535 eV
added-field ion interaction 7.555384 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76036E-01 rms(broyden)= 0.75896E-01
rms(prec ) = 0.83466E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7092
2.6036 2.6036 2.2020 2.0758 1.4135 1.4135 1.2555 0.7821 0.7821 0.9811
0.9281 0.9281 0.8224 0.8224 0.6185 0.6185 0.0174 0.6563 0.5938 0.5938
0.0637 0.0855 0.5295 0.4746 0.4746 0.3950 0.1674 0.1742 0.1928 0.2155
0.2302 0.2443 0.3311 0.3311 0.2736 0.2736 0.3046 0.3046 0.2958 0.2958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.20718586
Ewald energy TEWEN = 355939.26389284
-Hartree energ DENC = -405779.55005248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.43331063
PAW double counting = 61093.95157101 -59473.01247493
entropy T*S EENTRO = -0.00027216
eigenvalues EBANDS = -2610.54480251
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.30100843 eV
energy without entropy = -412.30073627 energy(sigma->0) = -412.30091771
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 86) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11514
total energy-change (2. order) :-0.9326248E-03 (-0.4768919E-04)
number of electron 674.0000011 magnetization -0.1455093
augmentation part 200.2110542 magnetization -0.1017323
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.128500 electrons x Angstroem
Tr[quadrupol] -14336.947817
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000483 eV
added-field ion interaction 6.025839 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76778E-01 rms(broyden)= 0.76776E-01
rms(prec ) = 0.84451E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7088
2.6467 2.6467 2.2034 2.0861 1.3880 1.3880 1.2549 1.0640 1.0640 0.8060
0.8060 0.9104 0.9104 0.5980 0.5980 0.7475 0.0174 0.6715 0.6029 0.6029
0.5607 0.0635 0.0862 0.5102 0.4408 0.4408 0.1690 0.1690 0.1924 0.3488
0.2121 0.2204 0.3276 0.3276 0.3119 0.3119 0.2440 0.2885 0.2885 0.2665
0.2665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.67769347
Ewald energy TEWEN = 355939.26389284
-Hartree energ DENC = -405783.38707172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.44817700
PAW double counting = 61093.38499549 -59472.43542932
entropy T*S EENTRO = -0.00057388
eigenvalues EBANDS = -2605.20425825
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.30194106 eV
energy without entropy = -412.30136718 energy(sigma->0) = -412.30174976
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 87) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10446
total energy-change (2. order) :-0.2361728E-02 (-0.1596491E-04)
number of electron 674.0000011 magnetization -0.1471785
augmentation part 200.2108047 magnetization -0.0966001
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.126311 electrons x Angstroem
Tr[quadrupol] -14336.966850
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000467 eV
added-field ion interaction 5.546346 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75211E-01 rms(broyden)= 0.75211E-01
rms(prec ) = 0.83055E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7127
2.6763 2.6763 2.2702 2.1388 1.3310 1.3310 1.2604 1.2604 1.0575 0.9372
0.9372 0.8557 0.8557 0.6363 0.6363 0.7535 0.6957 0.0174 0.5946 0.5946
0.5681 0.5681 0.0643 0.0882 0.4502 0.4502 0.1706 0.1706 0.3588 0.3588
0.1921 0.2111 0.2111 0.2442 0.2442 0.3192 0.3192 0.2980 0.2980 0.2717
0.2717 0.2875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.19821681
Ewald energy TEWEN = 355939.26389284
-Hartree energ DENC = -405784.58037254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.45123980
PAW double counting = 61093.05716242 -59472.10346127
entropy T*S EENTRO = -0.00055317
eigenvalues EBANDS = -2603.54106098
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.30430278 eV
energy without entropy = -412.30374961 energy(sigma->0) = -412.30411839
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 88) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10410
total energy-change (2. order) :-0.1359103E-02 (-0.1248553E-04)
number of electron 674.0000011 magnetization -0.1309045
augmentation part 200.2059898 magnetization -0.0906231
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.120927 electrons x Angstroem
Tr[quadrupol] -14337.197691
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000428 eV
added-field ion interaction 8.917962 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67843E-01 rms(broyden)= 0.67835E-01
rms(prec ) = 0.74519E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7266
2.6203 2.6203 2.3953 2.1939 1.6242 1.6242 1.3383 1.2772 0.9537 0.9537
1.0126 0.6796 0.6796 0.9152 0.6846 0.6846 0.7152 0.7152 0.0171 0.6504
0.5502 0.5436 0.5436 0.0535 0.0825 0.4465 0.4465 0.3610 0.3610 0.1690
0.1733 0.1900 0.1945 0.2141 0.3180 0.3180 0.2952 0.2952 0.2745 0.2745
0.2892 0.2510 0.2451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.56987167
Ewald energy TEWEN = 355939.26389284
-Hartree energ DENC = -405785.94573916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.45464213
PAW double counting = 61091.29163063 -59470.33143784
entropy T*S EENTRO = -0.00012692
eigenvalues EBANDS = -2605.55902856
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.30566189 eV
energy without entropy = -412.30553497 energy(sigma->0) = -412.30561958
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 89) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10536
total energy-change (2. order) :-0.2675473E-02 (-0.1569148E-04)
number of electron 674.0000011 magnetization -0.1095724
augmentation part 200.1943234 magnetization -0.1023834
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.117380 electrons x Angstroem
Tr[quadrupol] -14337.337816
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000403 eV
added-field ion interaction 10.407474 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54419E-01 rms(broyden)= 0.54338E-01
rms(prec ) = 0.58018E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7397
3.0498 2.2618 2.2618 2.2064 1.9943 1.9943 1.3457 1.3000 1.0279 1.0279
0.7756 0.7756 0.9284 0.9284 0.6355 0.6355 0.7266 0.7266 0.0162 0.6608
0.5595 0.5595 0.5586 0.0538 0.0818 0.4581 0.4581 0.4013 0.1693 0.1693
0.1840 0.1929 0.2159 0.2260 0.3426 0.3249 0.3249 0.3250 0.2450 0.2658
0.2658 0.2972 0.2972 0.2930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.05940907
Ewald energy TEWEN = 355939.26389284
-Hartree energ DENC = -405787.59839911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.45297813
PAW double counting = 61090.26202291 -59469.29572228
entropy T*S EENTRO = 0.00123649
eigenvalues EBANDS = -2605.40438872
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.30833736 eV
energy without entropy = -412.30957385 energy(sigma->0) = -412.30874952
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 90) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10511
total energy-change (2. order) :-0.3757626E-02 (-0.1635071E-04)
number of electron 674.0000011 magnetization -0.0938865
augmentation part 200.1906210 magnetization -0.1006899
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.115132 electrons x Angstroem
Tr[quadrupol] -14337.381988
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000388 eV
added-field ion interaction 10.895128 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50646E-01 rms(broyden)= 0.50625E-01
rms(prec ) = 0.53397E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7342
3.0057 2.3092 2.3092 2.1954 1.5244 1.5244 1.2756 1.1896 1.0820 0.9732
0.9732 0.8374 0.8374 0.5896 0.5896 0.7505 0.6353 0.6353 0.0177 0.5268
0.5268 0.0511 0.0773 0.4983 0.3912 0.3912 0.3818 0.1696 0.1726 0.1901
0.2050 0.2174 0.3203 0.3203 0.2727 0.2727 0.2573 0.2863 0.2863 0.2985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.54707777
Ewald energy TEWEN = 355939.26389284
-Hartree energ DENC = -405788.38668982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.44991724
PAW double counting = 61089.33317628 -59468.36173622
entropy T*S EENTRO = 0.00150609
eigenvalues EBANDS = -2605.10987247
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.31209499 eV
energy without entropy = -412.31360108 energy(sigma->0) = -412.31259702
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 91) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9744
total energy-change (2. order) :-0.4477101E-02 (-0.1130546E-04)
number of electron 674.0000011 magnetization -0.0925056
augmentation part 200.1891844 magnetization -0.1061823
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.114141 electrons x Angstroem
Tr[quadrupol] -14337.367832
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000381 eV
added-field ion interaction 11.141906 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49997E-01 rms(broyden)= 0.49994E-01
rms(prec ) = 0.52435E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7460
3.3598 2.3974 2.2913 2.2913 1.4623 1.4623 1.3549 1.2096 1.1037 0.9865
0.9865 0.9015 0.9015 0.6370 0.6370 0.0174 0.7263 0.6285 0.6285 0.0508
0.0707 0.5145 0.5145 0.5104 0.5104 0.4682 0.1708 0.1708 0.1886 0.1991
0.2040 0.2162 0.3573 0.3510 0.3120 0.3120 0.3181 0.3181 0.2702 0.2815
0.2943
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.79386240
Ewald energy TEWEN = 355939.26389284
-Hartree energ DENC = -405788.19093273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.44376341
PAW double counting = 61089.21813574 -59468.24370240
entropy T*S EENTRO = 0.00146003
eigenvalues EBANDS = -2605.55368468
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.31657209 eV
energy without entropy = -412.31803212 energy(sigma->0) = -412.31705876
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 92) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9671
total energy-change (2. order) :-0.3320729E-02 (-0.1120930E-04)
number of electron 674.0000011 magnetization -0.0833012
augmentation part 200.1882936 magnetization -0.0992202
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.114197 electrons x Angstroem
Tr[quadrupol] -14337.291304
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000382 eV
added-field ion interaction 10.465930 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49225E-01 rms(broyden)= 0.49225E-01
rms(prec ) = 0.51426E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7673
4.0232 2.5066 2.2404 2.2404 1.4343 1.4343 1.2225 1.2225 1.3133 1.2821
1.1186 0.8882 0.8882 0.6567 0.6567 0.0183 0.6703 0.6703 0.6740 0.5680
0.5680 0.0501 0.5593 0.0686 0.4996 0.4583 0.1704 0.1704 0.1875 0.1983
0.2063 0.2161 0.3631 0.3631 0.3383 0.3383 0.3070 0.3070 0.3041 0.2661
0.2781 0.2781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.11788659
Ewald energy TEWEN = 355939.26389284
-Hartree energ DENC = -405787.88668112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.43787280
PAW double counting = 61088.82196178 -59467.84329841
entropy T*S EENTRO = 0.00122613
eigenvalues EBANDS = -2605.18338673
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.31989282 eV
energy without entropy = -412.32111894 energy(sigma->0) = -412.32030152
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 93) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9778
total energy-change (2. order) :-0.1393622E-02 (-0.1187681E-04)
number of electron 674.0000011 magnetization -0.0746008
augmentation part 200.1881636 magnetization -0.0913361
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.112874 electrons x Angstroem
Tr[quadrupol] -14337.262602
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000373 eV
added-field ion interaction 10.007944 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47129E-01 rms(broyden)= 0.47129E-01
rms(prec ) = 0.49310E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7842
4.4772 2.4036 2.4036 2.2456 1.5973 1.5973 1.3689 1.3689 1.0990 1.0990
1.1467 0.9808 0.9808 0.7354 0.7354 0.6291 0.6291 0.6580 0.6580 0.6661
0.0200 0.5687 0.0504 0.0834 0.4651 0.4651 0.3654 0.3654 0.1730 0.1730
0.1705 0.3634 0.1989 0.2103 0.2137 0.3293 0.3049 0.3049 0.2716 0.2716
0.2683 0.3020 0.3035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.65990871
Ewald energy TEWEN = 355939.26389284
-Hartree energ DENC = -405788.13346630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.43306541
PAW double counting = 61088.08620783 -59467.10299458
entropy T*S EENTRO = 0.00072416
eigenvalues EBANDS = -2604.47925781
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.32128644 eV
energy without entropy = -412.32201060 energy(sigma->0) = -412.32152783
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 94) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8942
total energy-change (2. order) :-0.1101671E-04 (-0.6995815E-05)
number of electron 674.0000011 magnetization -0.0841943
augmentation part 200.1882865 magnetization -0.1000315
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.110093 electrons x Angstroem
Tr[quadrupol] -14337.274319
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000355 eV
added-field ion interaction 9.761396 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44857E-01 rms(broyden)= 0.44857E-01
rms(prec ) = 0.47084E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8066
5.3092 2.5108 2.5108 1.9226 1.9226 1.4300 1.4300 1.4029 1.2176 1.2176
1.0680 1.0680 1.0006 0.7769 0.7769 0.6266 0.6266 0.7029 0.7029 0.7084
0.0197 0.5629 0.0491 0.4731 0.4731 0.0980 0.3708 0.3708 0.1626 0.1740
0.1740 0.3669 0.1994 0.2121 0.2195 0.3336 0.2886 0.2886 0.3234 0.3023
0.2560 0.2879 0.2766 0.2766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.41337955
Ewald energy TEWEN = 355939.26389284
-Hartree energ DENC = -405788.75522534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.43130058
PAW double counting = 61087.75638649 -59466.77086016
entropy T*S EENTRO = 0.00021647
eigenvalues EBANDS = -2603.61102120
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.32129745 eV
energy without entropy = -412.32151393 energy(sigma->0) = -412.32136961
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 95) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8681
total energy-change (2. order) : 0.1085070E-02 (-0.6340043E-05)
number of electron 674.0000011 magnetization -0.1068349
augmentation part 200.1876879 magnetization -0.1190007
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.106977 electrons x Angstroem
Tr[quadrupol] -14337.242458
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000335 eV
added-field ion interaction 8.846704 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43555E-01 rms(broyden)= 0.43555E-01
rms(prec ) = 0.45585E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8118
5.6486 3.0314 2.3640 1.8941 1.8941 1.0128 1.0128 1.2138 1.2138 1.0542
1.0542 0.9316 0.9316 0.8034 0.6702 0.6702 0.6393 0.0199 0.5381 0.5381
0.0501 0.0501 0.4741 0.4741 0.3926 0.3517 0.3393 0.3237 0.3237 0.3082
0.3082 0.2779 0.2717 0.2717 0.1622 0.1703 0.1764 0.2137 0.2021 0.1937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.49870706
Ewald energy TEWEN = 355939.26389284
-Hartree energ DENC = -405789.29810790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.43179852
PAW double counting = 61088.40430809 -59467.41987881
entropy T*S EENTRO = -0.00014224
eigenvalues EBANDS = -2602.15142324
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.32021238 eV
energy without entropy = -412.32007014 energy(sigma->0) = -412.32016497
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 96) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9337
total energy-change (2. order) : 0.2660767E-02 (-0.9043076E-05)
number of electron 674.0000011 magnetization -0.1112515
augmentation part 200.1863313 magnetization -0.1165503
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.101002 electrons x Angstroem
Tr[quadrupol] -14337.241428
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000298 eV
added-field ion interaction 8.051209 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41814E-01 rms(broyden)= 0.41814E-01
rms(prec ) = 0.43543E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8129
5.7467 3.1093 2.4331 1.9130 1.9130 1.0289 1.0289 1.2157 1.2157 1.0562
1.0562 0.9328 0.9328 0.6823 0.6823 0.7993 0.6147 0.6147 0.0211 0.6058
0.0487 0.0528 0.4972 0.4972 0.4256 0.1596 0.1701 0.1759 0.1939 0.2004
0.2131 0.3524 0.3524 0.3267 0.3267 0.3194 0.3002 0.3002 0.2624 0.2746
0.2746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.70324783
Ewald energy TEWEN = 355939.26389284
-Hartree energ DENC = -405790.36367770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.43440842
PAW double counting = 61089.67516367 -59468.69380746
entropy T*S EENTRO = -0.00057264
eigenvalues EBANDS = -2600.28683989
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.31755162 eV
energy without entropy = -412.31697898 energy(sigma->0) = -412.31736074
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 97) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6950
total energy-change (2. order) :-0.7267130E-03 (-0.1905547E-05)
number of electron 674.0000011 magnetization -0.1200089
augmentation part 200.1855908 magnetization -0.1228516
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.098608 electrons x Angstroem
Tr[quadrupol] -14337.263712
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000284 eV
added-field ion interaction 7.566196 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40597E-01 rms(broyden)= 0.40597E-01
rms(prec ) = 0.42255E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8359
6.0756 3.2200 2.8945 1.9430 1.9430 1.0610 1.0610 1.2335 1.2335 1.1190
1.0066 1.0066 0.9771 0.8124 0.8124 0.7659 0.6386 0.6386 0.0221 0.5836
0.0499 0.0570 0.5080 0.5080 0.4047 0.4047 0.1600 0.1701 0.1756 0.1943
0.1943 0.2126 0.3488 0.3289 0.3289 0.2486 0.3197 0.3050 0.3050 0.2825
0.2741 0.2786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.21824932
Ewald energy TEWEN = 355939.26389284
-Hartree energ DENC = -405791.41775709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.43477469
PAW double counting = 61089.69012083 -59468.70855848
entropy T*S EENTRO = -0.00070712
eigenvalues EBANDS = -2598.74892663
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.31827833 eV
energy without entropy = -412.31757121 energy(sigma->0) = -412.31804262
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 98) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8897
total energy-change (2. order) :-0.4618017E-03 (-0.8970489E-05)
number of electron 674.0000011 magnetization -0.1298091
augmentation part 200.1839225 magnetization -0.1285232
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.092325 electrons x Angstroem
Tr[quadrupol] -14337.319113
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000249 eV
added-field ion interaction 6.808631 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37670E-01 rms(broyden)= 0.37669E-01
rms(prec ) = 0.39088E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8862
7.0379 4.2494 3.0210 1.9463 1.9463 1.0358 1.0358 1.3320 1.2192 1.2192
1.0795 1.0795 0.9595 0.8389 0.8389 0.6729 0.6729 0.7664 0.0219 0.0502
0.0502 0.6210 0.4891 0.4891 0.4770 0.4770 0.1585 0.1699 0.1754 0.1871
0.1952 0.2123 0.3709 0.3484 0.3219 0.3219 0.3113 0.3113 0.3146 0.2601
0.2674 0.2737 0.2804
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.46071965
Ewald energy TEWEN = 355939.26389284
-Hartree energ DENC = -405793.44330073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.43450280
PAW double counting = 61090.00451034 -59469.02316542
entropy T*S EENTRO = -0.00099879
eigenvalues EBANDS = -2595.96553413
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.31874013 eV
energy without entropy = -412.31774134 energy(sigma->0) = -412.31840720
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 99) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9893
total energy-change (2. order) :-0.5912093E-03 (-0.1471805E-04)
number of electron 674.0000011 magnetization -0.1314217
augmentation part 200.1813319 magnetization -0.1266057
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.083606 electrons x Angstroem
Tr[quadrupol] -14337.386797
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000204 eV
added-field ion interaction 5.916198 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35085E-01 rms(broyden)= 0.35084E-01
rms(prec ) = 0.36029E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9218
7.6422 5.1271 3.0604 1.9422 1.9422 1.6596 1.0400 1.0400 1.2223 1.2223
1.0627 1.0210 1.0210 0.8549 0.8549 0.8621 0.6721 0.6721 0.0214 0.6485
0.0487 0.0487 0.5192 0.5192 0.4887 0.4887 0.1585 0.1698 0.1742 0.1861
0.1952 0.2123 0.3758 0.3592 0.3592 0.3317 0.3317 0.3162 0.3037 0.3037
0.2565 0.2677 0.2804 0.2748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.56833165
Ewald energy TEWEN = 355939.26389284
-Hartree energ DENC = -405795.95599352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.43426520
PAW double counting = 61090.50915960 -59469.52792322
entropy T*S EENTRO = -0.00118531
eigenvalues EBANDS = -2592.56051189
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.31933134 eV
energy without entropy = -412.31814603 energy(sigma->0) = -412.31893624
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 100) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8480
total energy-change (2. order) :-0.1855983E-02 (-0.6248636E-05)
number of electron 674.0000011 magnetization -0.1317562
augmentation part 200.1795670 magnetization -0.1252818
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.078257 electrons x Angstroem
Tr[quadrupol] -14337.443964
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000179 eV
added-field ion interaction 5.304169 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33519E-01 rms(broyden)= 0.33518E-01
rms(prec ) = 0.34223E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9084
7.4494 4.6671 2.8736 1.8516 1.8516 1.2795 1.2294 1.2294 0.9033 0.9033
1.0210 1.0210 0.9530 0.6686 0.6686 0.6614 0.6614 0.6686 0.0234 0.5754
0.0629 0.0629 0.4979 0.1592 0.1714 0.1796 0.1796 0.3816 0.3450 0.3450
0.3577 0.2065 0.2199 0.3303 0.2515 0.3010 0.3010 0.2636 0.2766 0.2834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.95632721
Ewald energy TEWEN = 355939.26389284
-Hartree energ DENC = -405797.86617176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.43339650
PAW double counting = 61090.80941407 -59469.82857986
entropy T*S EENTRO = -0.00126106
eigenvalues EBANDS = -2590.03883857
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.32118732 eV
energy without entropy = -412.31992626 energy(sigma->0) = -412.32076697
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 101) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9955
total energy-change (2. order) :-0.1152377E-02 (-0.1472489E-04)
number of electron 674.0000011 magnetization -0.1267582
augmentation part 200.1767456 magnetization -0.1187778
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.069795 electrons x Angstroem
Tr[quadrupol] -14337.509516
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000143 eV
added-field ion interaction 4.314184 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31737E-01 rms(broyden)= 0.31736E-01
rms(prec ) = 0.32091E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9192
8.1730 4.6648 2.8826 1.8350 1.8350 1.3468 1.3468 1.2507 0.8777 0.8777
1.0379 1.0379 0.9393 0.6919 0.6919 0.7472 0.6700 0.6700 0.0221 0.5838
0.0618 0.0618 0.5010 0.1592 0.1688 0.1797 0.1797 0.3574 0.3574 0.3759
0.3670 0.2035 0.2202 0.3291 0.3114 0.3114 0.2549 0.2625 0.2820 0.2820
0.2790
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.96637873
Ewald energy TEWEN = 355939.26389284
-Hartree energ DENC = -405800.50562963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.43345304
PAW double counting = 61091.83687725 -59470.85803871
entropy T*S EENTRO = -0.00132921
eigenvalues EBANDS = -2586.40857732
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.32233970 eV
energy without entropy = -412.32101049 energy(sigma->0) = -412.32189663
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 102) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8212
total energy-change (2. order) :-0.8263577E-03 (-0.5103763E-05)
number of electron 674.0000011 magnetization -0.1105119
augmentation part 200.1754415 magnetization -0.1027620
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.065930 electrons x Angstroem
Tr[quadrupol] -14337.538658
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000127 eV
added-field ion interaction 3.681862 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30744E-01 rms(broyden)= 0.30743E-01
rms(prec ) = 0.30966E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9236
8.0227 4.6821 2.6479 2.6479 1.6695 1.4552 1.4552 1.2165 1.0932 1.0932
0.8914 0.8914 0.9262 0.8141 0.6692 0.6692 0.6867 0.6867 0.0242 0.6197
0.5372 0.0645 0.0910 0.4118 0.4118 0.1444 0.1694 0.1792 0.1792 0.1949
0.2188 0.3547 0.3547 0.3160 0.3160 0.3291 0.3104 0.2833 0.2770 0.2605
0.2605 0.2632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.33407216
Ewald energy TEWEN = 355939.26389284
-Hartree energ DENC = -405801.90352173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.43258044
PAW double counting = 61091.93482989 -59470.95557931
entropy T*S EENTRO = -0.00134781
eigenvalues EBANDS = -2584.37872585
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.32316606 eV
energy without entropy = -412.32181825 energy(sigma->0) = -412.32271679
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 103) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8374
total energy-change (2. order) :-0.1482715E-02 (-0.6195020E-05)
number of electron 674.0000011 magnetization -0.0939230
augmentation part 200.1740319 magnetization -0.0884669
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.061743 electrons x Angstroem
Tr[quadrupol] -14337.574123
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000112 eV
added-field ion interaction 3.079590 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30032E-01 rms(broyden)= 0.30032E-01
rms(prec ) = 0.30126E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9440
7.8971 4.5417 3.4875 3.0155 1.6583 1.3547 1.3547 1.3650 1.3650 0.8996
0.8996 1.0036 1.0036 0.9344 0.6822 0.6822 0.0295 0.7408 0.6634 0.6634
0.0513 0.5380 0.1052 0.4469 0.4469 0.1456 0.1714 0.1775 0.1775 0.1956
0.3815 0.2185 0.3560 0.3422 0.3174 0.3174 0.3286 0.2553 0.2553 0.2991
0.2630 0.2764 0.2833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.73181589
Ewald energy TEWEN = 355939.26389284
-Hartree energ DENC = -405803.39139085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.43032881
PAW double counting = 61091.96276190 -59470.98267216
entropy T*S EENTRO = -0.00138221
eigenvalues EBANDS = -2582.28863631
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.32464877 eV
energy without entropy = -412.32326657 energy(sigma->0) = -412.32418804
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 104) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8473
total energy-change (2. order) :-0.1788181E-02 (-0.6633626E-05)
number of electron 674.0000011 magnetization -0.0903614
augmentation part 200.1727282 magnetization -0.0867956
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.057563 electrons x Angstroem
Tr[quadrupol] -14337.596353
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000097 eV
added-field ion interaction 2.184098 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29785E-01 rms(broyden)= 0.29784E-01
rms(prec ) = 0.29828E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9609
7.7677 4.5405 4.5405 2.8310 1.7912 1.4107 1.4107 1.3992 1.3469 0.9789
0.9789 1.0318 1.0318 0.9464 0.8052 0.6961 0.6961 0.0360 0.6572 0.6572
0.0463 0.5173 0.4860 0.4860 0.0875 0.1524 0.3819 0.3661 0.3661 0.1700
0.1748 0.1830 0.1820 0.2184 0.3295 0.3295 0.3104 0.3104 0.2991 0.2533
0.2533 0.2655 0.2833 0.2753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.83633847
Ewald energy TEWEN = 355939.26389284
-Hartree energ DENC = -405804.81637178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.42724934
PAW double counting = 61091.88571104 -59470.90450798
entropy T*S EENTRO = -0.00139300
eigenvalues EBANDS = -2579.96798919
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.32643696 eV
energy without entropy = -412.32504396 energy(sigma->0) = -412.32597262
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 105) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8008
total energy-change (2. order) :-0.9088325E-03 (-0.5105638E-05)
number of electron 674.0000011 magnetization -0.0870449
augmentation part 200.1713060 magnetization -0.0830701
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.053826 electrons x Angstroem
Tr[quadrupol] -14337.609886
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000085 eV
added-field ion interaction 1.399921 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29923E-01 rms(broyden)= 0.29923E-01
rms(prec ) = 0.29956E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9452
7.3650 4.1533 3.2674 3.2674 1.8783 1.4906 1.0994 1.0994 1.2757 1.1720
1.1720 0.9430 0.0680 0.7977 0.7169 0.7169 0.0474 0.5951 0.5951 0.5830
0.0908 0.5193 0.1682 0.1682 0.1796 0.1796 0.1934 0.3802 0.3802 0.2370
0.3432 0.3432 0.2652 0.2652 0.2636 0.3090 0.3090 0.3193 0.2996 0.2893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.05217389
Ewald energy TEWEN = 355939.26389284
-Hartree energ DENC = -405806.02151189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.42600222
PAW double counting = 61092.36008052 -59471.37953484
entropy T*S EENTRO = -0.00139978
eigenvalues EBANDS = -2577.97768206
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.32734579 eV
energy without entropy = -412.32594601 energy(sigma->0) = -412.32687920
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 106) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9785
total energy-change (2. order) :-0.3649659E-03 (-0.1511361E-04)
number of electron 674.0000011 magnetization -0.0878110
augmentation part 200.1692358 magnetization -0.0836037
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.046659 electrons x Angstroem
Tr[quadrupol] -14337.662279
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000064 eV
added-field ion interaction 0.656666 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30752E-01 rms(broyden)= 0.30751E-01
rms(prec ) = 0.30897E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9408
7.3790 4.1435 3.3614 3.3614 1.8568 1.5012 1.3468 1.1099 1.1099 1.2128
1.0129 1.0129 0.9209 0.7546 0.0514 0.6753 0.6382 0.6382 0.5528 0.5528
0.0421 0.0835 0.4016 0.4016 0.1688 0.1688 0.1838 0.1915 0.1915 0.3574
0.2359 0.2698 0.2698 0.3283 0.3283 0.3003 0.3003 0.2681 0.2905 0.2987
0.2987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.30893970
Ewald energy TEWEN = 355939.26389284
-Hartree energ DENC = -405807.93411742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.42325851
PAW double counting = 61092.53948704 -59471.55728023
entropy T*S EENTRO = -0.00141405
eigenvalues EBANDS = -2575.32111046
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.32771075 eV
energy without entropy = -412.32629670 energy(sigma->0) = -412.32723940
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 107) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6809
total energy-change (2. order) : 0.4052303E-04 (-0.1591749E-05)
number of electron 674.0000011 magnetization -0.0882808
augmentation part 200.1687278 magnetization -0.0838715
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 0.045256 electrons x Angstroem
Tr[quadrupol] -14337.647708
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000060 eV
added-field ion interaction 0.096812 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31503E-01 rms(broyden)= 0.31503E-01
rms(prec ) = 0.31667E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9527
7.3811 4.4092 3.6165 3.6165 1.6204 1.6204 1.5067 1.3077 1.3077 1.2849
0.9001 0.9001 0.9170 0.9170 0.6437 0.5763 0.5763 0.0154 0.0595 0.0595
0.5720 0.5122 0.4199 0.4199 0.1690 0.1742 0.1800 0.1970 0.1970 0.3265
0.3265 0.3575 0.3394 0.3394 0.2374 0.2578 0.2753 0.2753 0.3071 0.3071
0.2888 0.2990
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.74908958
Ewald energy TEWEN = 355939.26389284
-Hartree energ DENC = -405808.26296248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.42248392
PAW double counting = 61092.71732560 -59471.73487172
entropy T*S EENTRO = -0.00141776
eigenvalues EBANDS = -2574.43184351
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.32767023 eV
energy without entropy = -412.32625247 energy(sigma->0) = -412.32719764
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 108) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5321
total energy-change (2. order) :-0.2750818E-04 (-0.3061520E-06)
number of electron 674.0000011 magnetization -0.0877671
augmentation part 200.1690559 magnetization -0.0832657
DIPCOR: dipole corrections for dipol
direction 3 min pos 242,
dipolmoment 0.000000 0.000000 0.046055 electrons x Angstroem
Tr[quadrupol] -14337.623689
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000062 eV
added-field ion interaction -0.176303 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31080E-01 rms(broyden)= 0.31080E-01
rms(prec ) = 0.31232E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0293
8.1096 5.7569 3.9514 3.9514 1.8866 1.8866 1.4372 1.4372 1.3090 1.3090
0.9871 0.9871 0.8307 0.8307 0.6167 0.6167 0.6624 0.6624 0.0235 0.0497
0.0497 0.6077 0.5751 0.4775 0.4318 0.1690 0.1725 0.1826 0.1907 0.1907
0.3641 0.3641 0.2332 0.3072 0.3072 0.3270 0.3217 0.2702 0.2702 0.2637
0.2977 0.2925 0.2925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.47597250
Ewald energy TEWEN = 355939.26389284
-Hartree energ DENC = -405808.03968199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.42296792
PAW double counting = 61092.63707846 -59471.65488038
entropy T*S EENTRO = -0.00141567
eigenvalues EBANDS = -2574.38226472
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.32769774 eV
energy without entropy = -412.32628207 energy(sigma->0) = -412.32722585
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 109) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4891
total energy-change (2. order) :-0.5452018E-04 (-0.4879056E-06)
number of electron 674.0000011 magnetization -0.0871554
augmentation part 200.1693476 magnetization -0.0826343
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 0.046858 electrons x Angstroem
Tr[quadrupol] -14337.623839
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000064 eV
added-field ion interaction -0.039570 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30394E-01 rms(broyden)= 0.30394E-01
rms(prec ) = 0.30523E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0513
8.1559 6.3514 3.9459 3.9459 2.2763 2.2763 1.5416 1.4652 1.2483 1.2483
0.9966 0.9966 0.8111 0.8111 0.7058 0.7058 0.7196 0.6470 0.6470 0.0177
0.0458 0.0458 0.5361 0.5361 0.4338 0.1724 0.1687 0.1852 0.1885 0.1885
0.3687 0.3526 0.3526 0.2323 0.3049 0.3049 0.3252 0.3252 0.2577 0.2725
0.2725 0.2972 0.2889 0.2889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.61270397
Ewald energy TEWEN = 355939.26389284
-Hartree energ DENC = -405807.86204023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.42349569
PAW double counting = 61092.53119003 -59471.54913411
entropy T*S EENTRO = -0.00141489
eigenvalues EBANDS = -2574.69707887
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.32775226 eV
energy without entropy = -412.32633737 energy(sigma->0) = -412.32728063
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 110) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3528
total energy-change (2. order) :-0.3089127E-04 (-0.1088436E-06)
number of electron 674.0000011 magnetization -0.0494113
augmentation part 200.1694263 magnetization -0.0449112
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 0.046958 electrons x Angstroem
Tr[quadrupol] -14337.624051
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000065 eV
added-field ion interaction -0.039653 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30063E-01 rms(broyden)= 0.30063E-01
rms(prec ) = 0.30184E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9256
6.7546 5.1527 2.9197 2.9197 1.3282 1.3282 1.2442 1.2442 1.1382 1.1382
0.9749 0.9749 0.7590 0.7590 0.7840 0.6486 0.0414 0.0414 0.5544 0.5281
0.3886 0.3886 0.4261 0.4166 0.2538 0.2538 0.1707 0.1829 0.1882 0.1882
0.3767 0.2137 0.2416 0.3388 0.3261 0.3051 0.2699 0.2799 0.2956 0.2873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.61261973
Ewald energy TEWEN = 355939.26389284
-Hartree energ DENC = -405807.84938120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.42366693
PAW double counting = 61092.50686228 -59471.52489049
entropy T*S EENTRO = -0.00141371
eigenvalues EBANDS = -2574.70977285
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.32778315 eV
energy without entropy = -412.32636944 energy(sigma->0) = -412.32731191
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 111) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14714
total energy-change (2. order) : 0.1916025E-02 (-0.1997072E-03)
number of electron 674.0000011 magnetization -0.0370417
augmentation part 200.1602540 magnetization -0.0322275
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.014049 electrons x Angstroem
Tr[quadrupol] -14338.145799
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000006 eV
added-field ion interaction 0.616875 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28453E-01 rms(broyden)= 0.28444E-01
rms(prec ) = 0.29781E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9101
6.8669 5.1125 2.8795 2.8795 1.4055 1.3370 1.3370 1.1144 1.1144 1.1399
0.9781 0.9781 0.7861 0.7861 0.7888 0.6499 0.5715 0.0334 0.5384 0.1028
0.1028 0.3939 0.3939 0.4123 0.4123 0.3768 0.1683 0.1683 0.1803 0.1887
0.3494 0.2142 0.3346 0.3219 0.2995 0.2411 0.2826 0.2826 0.2612 0.2612
0.2678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.26920708
Ewald energy TEWEN = 355939.26389284
-Hartree energ DENC = -405818.31194418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.42922488
PAW double counting = 61093.95751636 -59472.97439311
entropy T*S EENTRO = -0.00145913
eigenvalues EBANDS = -2564.90854518
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.32586713 eV
energy without entropy = -412.32440800 energy(sigma->0) = -412.32538075
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 112) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7792
total energy-change (2. order) :-0.4332367E-03 (-0.4595776E-05)
number of electron 674.0000011 magnetization -0.0171664
augmentation part 200.1616280 magnetization -0.0141407
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.018985 electrons x Angstroem
Tr[quadrupol] -14338.149634
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000011 eV
added-field ion interaction 1.230130 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25818E-01 rms(broyden)= 0.25817E-01
rms(prec ) = 0.27041E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9596
7.7875 6.4055 2.8397 2.8397 1.6263 1.3846 1.3846 1.0967 1.0967 1.1553
0.9756 0.9756 0.8152 0.8152 0.7905 0.6496 0.0395 0.0395 0.5904 0.5537
0.2898 0.2898 0.3948 0.3948 0.4171 0.4171 0.1704 0.1732 0.1866 0.1866
0.3766 0.2166 0.3217 0.3217 0.3327 0.2397 0.3169 0.2779 0.2779 0.2924
0.2776 0.2700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.88245707
Ewald energy TEWEN = 355939.26389284
-Hartree energ DENC = -405817.63699075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.42963794
PAW double counting = 61093.70748479 -59472.72556475
entropy T*S EENTRO = -0.00145035
eigenvalues EBANDS = -2566.19640047
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.32630036 eV
energy without entropy = -412.32485001 energy(sigma->0) = -412.32581691
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 113) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7808
total energy-change (2. order) :-0.5336742E-03 (-0.5025203E-05)
number of electron 674.0000011 magnetization -0.0010643
augmentation part 200.1626727 magnetization -0.0010563
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.022916 electrons x Angstroem
Tr[quadrupol] -14338.145562
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000015 eV
added-field ion interaction 1.758374 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22834E-01 rms(broyden)= 0.22834E-01
rms(prec ) = 0.23940E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0302
9.4167 7.2573 2.8414 2.8414 1.7131 1.7131 1.3690 1.1249 1.1249 1.1191
1.1191 0.9641 0.8604 0.8604 0.7937 0.7937 0.0381 0.0381 0.6180 0.5943
0.5442 0.4553 0.4019 0.4019 0.3973 0.3973 0.1694 0.1731 0.1854 0.1854
0.3764 0.2102 0.3478 0.2974 0.2974 0.3188 0.2407 0.3071 0.2660 0.2660
0.2860 0.2860 0.2853
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.41069673
Ewald energy TEWEN = 355939.26389284
-Hartree energ DENC = -405816.90631121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.42969625
PAW double counting = 61093.44976570 -59472.46898792
entropy T*S EENTRO = -0.00144576
eigenvalues EBANDS = -2567.45477398
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.32683404 eV
energy without entropy = -412.32538827 energy(sigma->0) = -412.32635212
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 114) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9263
total energy-change (2. order) :-0.1163004E-02 (-0.1276037E-04)
number of electron 674.0000011 magnetization 0.0069766
augmentation part 200.1641907 magnetization 0.0047517
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.027378 electrons x Angstroem
Tr[quadrupol] -14338.106658
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000022 eV
added-field ion interaction 2.264112 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18028E-01 rms(broyden)= 0.18027E-01
rms(prec ) = 0.18953E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0375
9.7920 7.2498 2.8609 2.8609 1.8732 1.8732 1.3653 1.1794 1.1794 1.1179
1.1179 0.9435 0.8541 0.8541 0.8765 0.7980 0.6554 0.0245 0.0536 0.5956
0.5693 0.4810 0.4691 0.3751 0.3751 0.3879 0.3879 0.3822 0.1691 0.1752
0.1856 0.1856 0.2035 0.2993 0.2993 0.3404 0.2414 0.3187 0.2602 0.2900
0.2900 0.2944 0.2736 0.2718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.91642732
Ewald energy TEWEN = 355939.26389284
-Hartree energ DENC = -405815.32467163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.42800050
PAW double counting = 61093.23252619 -59472.25303926
entropy T*S EENTRO = -0.00143858
eigenvalues EBANDS = -2569.54032773
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.32799704 eV
energy without entropy = -412.32655846 energy(sigma->0) = -412.32751751
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 115) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8678
total energy-change (2. order) :-0.6713129E-03 (-0.8530926E-05)
number of electron 674.0000011 magnetization 0.0113028
augmentation part 200.1655289 magnetization 0.0082370
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.031685 electrons x Angstroem
Tr[quadrupol] -14338.074612
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000029 eV
added-field ion interaction 2.714763 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14396E-01 rms(broyden)= 0.14395E-01
rms(prec ) = 0.15164E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0689
9.3287 7.0476 2.8449 2.8449 1.6965 1.6095 1.6095 1.1709 1.1709 1.1615
0.9896 0.8931 0.7806 0.7806 0.7535 0.7535 0.6338 0.6338 0.0285 0.0540
0.5362 0.4181 0.3943 0.3943 0.1687 0.1740 0.1889 0.1889 0.3628 0.3367
0.3020 0.3020 0.2390 0.2593 0.2593 0.3051 0.2908 0.2908 0.2889 0.2700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.36707123
Ewald energy TEWEN = 355939.26389284
-Hartree energ DENC = -405813.96418882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.42686624
PAW double counting = 61092.91303105 -59471.93396673
entropy T*S EENTRO = -0.00143648
eigenvalues EBANDS = -2571.35057098
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.32866835 eV
energy without entropy = -412.32723187 energy(sigma->0) = -412.32818952
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 116) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9464
total energy-change (2. order) :-0.9158318E-03 (-0.1283075E-04)
number of electron 674.0000011 magnetization 0.0085620
augmentation part 200.1671832 magnetization 0.0055289
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.037129 electrons x Angstroem
Tr[quadrupol] -14338.022882
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000040 eV
added-field ion interaction 3.181229 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97477E-02 rms(broyden)= 0.97456E-02
rms(prec ) = 0.10290E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0665
9.3174 7.1017 2.9553 2.9553 1.7261 1.6196 1.6196 1.1826 1.1826 1.1158
1.0228 0.9373 0.8931 0.7916 0.7916 0.7174 0.6328 0.6328 0.0261 0.0533
0.5157 0.5157 0.4168 0.4168 0.1687 0.1738 0.1868 0.1868 0.3481 0.3481
0.3628 0.3264 0.2387 0.3126 0.3053 0.2524 0.2612 0.2789 0.2789 0.2876
0.2714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.83352677
Ewald energy TEWEN = 355939.26389284
-Hartree energ DENC = -405812.12888776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.42546721
PAW double counting = 61092.57771485 -59471.59860743
entropy T*S EENTRO = -0.00142427
eigenvalues EBANDS = -2573.65189970
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.32958418 eV
energy without entropy = -412.32815992 energy(sigma->0) = -412.32910943
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 117) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6936
total energy-change (2. order) :-0.4406548E-03 (-0.1680667E-05)
number of electron 674.0000011 magnetization 0.0112945
augmentation part 200.1677800 magnetization 0.0087717
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.040072 electrons x Angstroem
Tr[quadrupol] -14337.990866
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000047 eV
added-field ion interaction 3.433416 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86653E-02 rms(broyden)= 0.86647E-02
rms(prec ) = 0.91969E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0886
9.9113 7.1285 3.2422 3.2422 1.7540 1.6387 1.6387 1.2138 1.2138 1.1384
1.1384 0.9846 0.8920 0.7991 0.7991 0.7906 0.0206 0.6946 0.0515 0.5943
0.5943 0.5671 0.4152 0.4152 0.1706 0.1706 0.1835 0.1835 0.3629 0.3433
0.3433 0.2387 0.2387 0.3358 0.2548 0.3069 0.3069 0.2645 0.2803 0.2803
0.2931 0.2855
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.08570671
Ewald energy TEWEN = 355939.26389284
-Hartree energ DENC = -405811.16800913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.42408585
PAW double counting = 61092.51000334 -59471.53046635
entropy T*S EENTRO = -0.00143588
eigenvalues EBANDS = -2574.86443552
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.33002484 eV
energy without entropy = -412.32858896 energy(sigma->0) = -412.32954621
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 118) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8852
total energy-change (2. order) :-0.6334097E-03 (-0.9505782E-05)
number of electron 674.0000011 magnetization 0.0097142
augmentation part 200.1694763 magnetization 0.0071125
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.045835 electrons x Angstroem
Tr[quadrupol] -14337.926191
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000061 eV
added-field ion interaction 3.790396 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53519E-02 rms(broyden)= 0.53489E-02
rms(prec ) = 0.60176E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1002
10.1313 7.3807 3.3291 3.3291 1.7784 1.6753 1.6753 1.4095 1.4095 1.1157
1.1157 0.9865 0.8909 0.7863 0.7863 0.7802 0.6944 0.6196 0.6196 0.0174
0.5720 0.5399 0.0541 0.4186 0.4186 0.3636 0.3483 0.3483 0.1688 0.1688
0.1822 0.2004 0.2004 0.3057 0.3057 0.3042 0.2439 0.2790 0.2790 0.2596
0.2659 0.2659 0.2863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.44267274
Ewald energy TEWEN = 355939.26389284
-Hartree energ DENC = -405809.24162105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.42287106
PAW double counting = 61092.18655179 -59471.20665788
entropy T*S EENTRO = -0.00141823
eigenvalues EBANDS = -2577.14758282
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.33065825 eV
energy without entropy = -412.32924002 energy(sigma->0) = -412.33018551
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 119) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7690
total energy-change (2. order) :-0.2170585E-03 (-0.3883036E-05)
number of electron 674.0000011 magnetization 0.0119075
augmentation part 200.1704144 magnetization 0.0100092
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.049462 electrons x Angstroem
Tr[quadrupol] -14337.872929
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000072 eV
added-field ion interaction 3.942784 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33499E-02 rms(broyden)= 0.33474E-02
rms(prec ) = 0.40383E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0935
9.7568 6.9428 3.6240 3.6240 2.0734 1.5963 1.5963 1.4881 1.4881 1.0786
1.0786 0.8771 0.8771 0.9875 0.9178 0.8375 0.7118 0.7118 0.6208 0.6208
0.0257 0.5483 0.0617 0.4248 0.4248 0.3010 0.3010 0.3571 0.3571 0.3623
0.1684 0.1710 0.1822 0.1892 0.2032 0.3154 0.3004 0.3004 0.2464 0.2598
0.2659 0.2659 0.2855 0.2855
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.59505060
Ewald energy TEWEN = 355939.26389284
-Hartree energ DENC = -405807.92533275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.42196264
PAW double counting = 61092.00285130 -59471.02241593
entropy T*S EENTRO = -0.00141637
eigenvalues EBANDS = -2578.61610096
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.33087531 eV
energy without entropy = -412.32945894 energy(sigma->0) = -412.33040319
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 120) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9111
total energy-change (2. order) :-0.1001619E-03 (-0.1075569E-04)
number of electron 674.0000011 magnetization 0.0089683
augmentation part 200.1720750 magnetization 0.0073798
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.054186 electrons x Angstroem
Tr[quadrupol] -14337.690543
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000086 eV
added-field ion interaction 2.217652 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20031E-02 rms(broyden)= 0.19937E-02
rms(prec ) = 0.21970E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0727
8.7685 5.3801 5.3801 3.1294 1.8979 1.5961 1.5961 1.3035 1.1829 0.8794
0.8794 0.9532 0.9532 0.8416 0.6957 0.6120 0.5898 0.0242 0.0798 0.4769
0.4126 0.4126 0.4079 0.3651 0.1712 0.1822 0.1851 0.1927 0.2023 0.3275
0.3275 0.2719 0.2719 0.2469 0.2543 0.2706 0.2890 0.2890 0.3020 0.3077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.86990406
Ewald energy TEWEN = 355939.26389284
-Hartree energ DENC = -405805.80126021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.42112432
PAW double counting = 61091.63027467 -59470.64924861
entropy T*S EENTRO = -0.00140785
eigenvalues EBANDS = -2579.01488800
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.33097547 eV
energy without entropy = -412.32956762 energy(sigma->0) = -412.33050619
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 121) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6463
total energy-change (2. order) :-0.6537097E-04 (-0.5431619E-06)
number of electron 674.0000011 magnetization 0.0097848
augmentation part 200.1720227 magnetization 0.0088293
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.054820 electrons x Angstroem
Tr[quadrupol] -14337.626329
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000088 eV
added-field ion interaction 1.262213 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20446E-02 rms(broyden)= 0.20441E-02
rms(prec ) = 0.23730E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0867
8.6933 5.8255 5.8255 3.2182 1.8750 1.5940 1.5940 1.3071 1.0506 1.0506
1.1835 0.9518 0.9518 0.8479 0.6893 0.6607 0.5733 0.0238 0.0791 0.4988
0.4346 0.4346 0.4073 0.3740 0.1711 0.1831 0.1831 0.1925 0.2030 0.3535
0.3245 0.3245 0.2652 0.2652 0.3117 0.2964 0.2922 0.2776 0.2656 0.2481
0.2535
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.91446249
Ewald energy TEWEN = 355939.26389284
-Hartree energ DENC = -405805.51498363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.42011349
PAW double counting = 61091.82648322 -59470.84563510
entropy T*S EENTRO = -0.00141043
eigenvalues EBANDS = -2578.34459704
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.33104084 eV
energy without entropy = -412.32963041 energy(sigma->0) = -412.33057070
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 122) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7072
total energy-change (2. order) :-0.7973686E-04 (-0.2220872E-05)
number of electron 674.0000011 magnetization 0.0065488
augmentation part 200.1727997 magnetization 0.0057247
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.058140 electrons x Angstroem
Tr[quadrupol] -14337.560373
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000099 eV
added-field ion interaction 0.818247 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38166E-02 rms(broyden)= 0.38155E-02
rms(prec ) = 0.43126E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1204
8.9051 6.4034 6.4034 3.1961 1.8751 1.5802 1.5802 1.4673 1.3033 1.1832
1.0367 1.0367 0.9527 0.9527 0.7260 0.7260 0.0165 0.6103 0.5751 0.0791
0.4979 0.4138 0.4035 0.4035 0.1710 0.1828 0.1854 0.1892 0.2006 0.3473
0.3473 0.3172 0.3172 0.3155 0.2980 0.2980 0.2637 0.2637 0.2735 0.2547
0.2547 0.2507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.47048592
Ewald energy TEWEN = 355939.26389284
-Hartree energ DENC = -405804.62530063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.42011578
PAW double counting = 61091.72735473 -59470.74670160
entropy T*S EENTRO = -0.00140431
eigenvalues EBANDS = -2578.79019661
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.33112058 eV
energy without entropy = -412.32971626 energy(sigma->0) = -412.33065247
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 123) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5765
total energy-change (2. order) :-0.1862541E-03 (-0.5507738E-06)
number of electron 674.0000011 magnetization 0.0050909
augmentation part 200.1727254 magnetization 0.0049295
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.059559 electrons x Angstroem
Tr[quadrupol] -14337.615226
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000104 eV
added-field ion interaction 2.259850 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37291E-02 rms(broyden)= 0.37289E-02
rms(prec ) = 0.43345E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1542
8.8002 7.0778 7.0778 3.3109 1.9664 1.9664 1.6040 1.6040 1.3144 1.1837
1.0288 1.0288 0.9952 0.9952 0.8008 0.7111 0.6647 0.0157 0.5772 0.0780
0.4964 0.4210 0.4210 0.4179 0.3816 0.1697 0.3532 0.1828 0.1854 0.1904
0.2010 0.3267 0.3267 0.3070 0.3070 0.2973 0.2973 0.2566 0.2566 0.2713
0.2535 0.2535 0.2549
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.91208397
Ewald energy TEWEN = 355939.26389284
-Hartree energ DENC = -405804.35296983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.41928788
PAW double counting = 61091.85864415 -59470.87804237
entropy T*S EENTRO = -0.00140638
eigenvalues EBANDS = -2580.50343041
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.33130683 eV
energy without entropy = -412.32990045 energy(sigma->0) = -412.33083804
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 124) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4276
total energy-change (2. order) :-0.1125596E-03 (-0.2423674E-06)
number of electron 674.0000011 magnetization 0.0041678
augmentation part 200.1726838 magnetization 0.0043221
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.060035 electrons x Angstroem
Tr[quadrupol] -14337.632498
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000105 eV
added-field ion interaction 2.815285 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34118E-02 rms(broyden)= 0.34117E-02
rms(prec ) = 0.37897E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1484
8.8676 6.9674 6.9674 3.5769 2.0016 2.0016 1.5931 1.5931 1.3148 1.1032
1.1032 1.1638 0.9921 0.9921 0.9332 0.6804 0.6804 0.0078 0.5912 0.5462
0.0773 0.4515 0.4379 0.4379 0.3744 0.3647 0.3647 0.1695 0.1827 0.1851
0.1894 0.2011 0.3290 0.3290 0.3044 0.3044 0.2934 0.2934 0.2506 0.2506
0.2514 0.2713 0.2713 0.2663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.46751742
Ewald energy TEWEN = 355939.26389284
-Hartree energ DENC = -405804.21339648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.41892094
PAW double counting = 61091.89178593 -59470.91122450
entropy T*S EENTRO = -0.00140633
eigenvalues EBANDS = -2581.19814253
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.33141939 eV
energy without entropy = -412.33001306 energy(sigma->0) = -412.33095061
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 125) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4622
total energy-change (2. order) :-0.4797709E-04 (-0.1819573E-06)
number of electron 674.0000011 magnetization -0.0001799
augmentation part 200.1725236 magnetization 0.0000128
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.059863 electrons x Angstroem
Tr[quadrupol] -14337.636974
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000105 eV
added-field ion interaction 2.985793 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30057E-02 rms(broyden)= 0.30055E-02
rms(prec ) = 0.32089E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0319
8.0134 6.2694 3.4378 2.4814 1.9587 1.9587 1.5567 0.9614 0.9614 1.2209
1.2209 1.0184 0.9651 0.9651 0.0002 0.6610 0.5918 0.5918 0.4201 0.4201
0.3997 0.3394 0.3394 0.1670 0.1773 0.1862 0.3675 0.2044 0.3374 0.3280
0.3101 0.3035 0.3035 0.2905 0.2905 0.2417 0.2417 0.2475 0.2577 0.2706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.63802575
Ewald energy TEWEN = 355939.26389284
-Hartree energ DENC = -405804.21665272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.41882026
PAW double counting = 61091.90393397 -59470.92335771
entropy T*S EENTRO = -0.00140595
eigenvalues EBANDS = -2581.36535713
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.33146737 eV
energy without entropy = -412.33006142 energy(sigma->0) = -412.33099872
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 126) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6965
total energy-change (2. order) : 0.1435248E-03 (-0.2755790E-05)
number of electron 674.0000011 magnetization 0.0007196
augmentation part 200.1715043 magnetization 0.0014415
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.057543 electrons x Angstroem
Tr[quadrupol] -14337.667265
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000097 eV
added-field ion interaction 3.041787 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74299E-03 rms(broyden)= 0.73596E-03
rms(prec ) = 0.79556E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0303
7.9973 6.3566 3.6708 2.7218 1.9848 1.9848 1.5823 1.2624 1.2624 0.9593
0.9593 1.0065 0.9473 0.9473 0.0028 0.6592 0.5969 0.5969 0.2908 0.2908
0.4216 0.4013 0.4013 0.1671 0.3891 0.1775 0.1861 0.1997 0.3721 0.3209
0.3209 0.3261 0.2394 0.2473 0.2544 0.2682 0.2682 0.3108 0.2998 0.2998
0.2914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.69402747
Ewald energy TEWEN = 355939.26389284
-Hartree energ DENC = -405804.95923189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.41847682
PAW double counting = 61092.12267043 -59471.14184840
entropy T*S EENTRO = -0.00141658
eigenvalues EBANDS = -2580.67852784
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.33132384 eV
energy without entropy = -412.32990727 energy(sigma->0) = -412.33085165
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 127) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4587
total energy-change (2. order) :-0.4030953E-04 (-0.1275113E-06)
number of electron 674.0000011 magnetization 0.0007380
augmentation part 200.1716082 magnetization 0.0011989
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.058057 electrons x Angstroem
Tr[quadrupol] -14337.659429
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000099 eV
added-field ion interaction 3.068976 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89063E-03 rms(broyden)= 0.89013E-03
rms(prec ) = 0.94142E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0337
8.0452 6.3679 3.6863 2.7216 2.0543 2.0543 1.5858 1.3032 1.3032 1.1391
1.1391 0.8541 0.8541 0.9309 0.9309 0.6557 0.0025 0.5884 0.3473 0.3473
0.4417 0.4290 0.4290 0.3920 0.1664 0.1865 0.1991 0.1991 0.1771 0.3657
0.3524 0.3309 0.3196 0.3196 0.3079 0.2914 0.2914 0.2469 0.2520 0.2590
0.2779 0.2689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.72121462
Ewald energy TEWEN = 355939.26389284
-Hartree energ DENC = -405804.78852266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.41838299
PAW double counting = 61092.09729646 -59471.11654361
entropy T*S EENTRO = -0.00141335
eigenvalues EBANDS = -2580.87630476
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.33136415 eV
energy without entropy = -412.32995080 energy(sigma->0) = -412.33089304
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 128) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3487
total energy-change (2. order) :-0.1594973E-04 (-0.6807781E-07)
number of electron 674.0000011 magnetization 0.0005747
augmentation part 200.1715003 magnetization 0.0008650
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.058002 electrons x Angstroem
Tr[quadrupol] -14337.657575
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000098 eV
added-field ion interaction 3.066070 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62644E-03 rms(broyden)= 0.62576E-03
rms(prec ) = 0.66309E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0475
8.0687 6.5514 3.5593 2.7849 2.7849 1.9229 1.5626 1.5626 1.2906 1.1739
1.1739 0.8740 0.8740 0.9637 0.9637 0.7197 0.0031 0.5876 0.4998 0.4998
0.4523 0.4207 0.3913 0.3686 0.3362 0.3362 0.1644 0.1776 0.1950 0.1950
0.1875 0.2056 0.3327 0.3260 0.3149 0.2951 0.2951 0.2510 0.2531 0.2624
0.2702 0.2989 0.2912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.71830948
Ewald energy TEWEN = 355939.26389284
-Hartree energ DENC = -405804.80998726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.41838080
PAW double counting = 61092.10905627 -59471.12839576
entropy T*S EENTRO = -0.00141496
eigenvalues EBANDS = -2580.85185482
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.33138010 eV
energy without entropy = -412.32996514 energy(sigma->0) = -412.33090845
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 129) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3692
total energy-change (2. order) :-0.8226569E-05 (-0.8056841E-07)
number of electron 674.0000011 magnetization 0.0005747
augmentation part 200.1715003 magnetization 0.0008650
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.057902 electrons x Angstroem
Tr[quadrupol] -14337.657150
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000098 eV
added-field ion interaction 3.060768 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.71300768
Ewald energy TEWEN = 355939.26389284
-Hartree energ DENC = -405804.84904283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.41829496
PAW double counting = 61092.12423240 -59471.14358818
entropy T*S EENTRO = -0.00141480
eigenvalues EBANDS = -2580.80740371
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.33138833 eV
energy without entropy = -412.32997353 energy(sigma->0) = -412.33091673
--------------------------------------------------------------------------------------------------------
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 -73.9849 2 -73.9773 3 -73.9824 4 -73.9781 5 -73.9732
6 -73.9649 7 -73.9720 8 -73.9770 9 -73.9802 10 -73.9792
11 -73.9848 12 -73.9699 13 -73.9816 14 -73.9814 15 -73.9835
16 -73.9787 17 -74.4972 18 -74.4967 19 -74.4833 20 -74.4713
21 -74.4855 22 -74.4792 23 -74.4797 24 -74.4946 25 -74.4731
26 -74.4777 27 -74.4720 28 -74.4774 29 -74.5080 30 -74.4940
31 -74.4854 32 -74.4848 33 -74.4585 34 -74.4303 35 -74.4786
36 -74.4727 37 -74.4688 38 -74.4685 39 -74.4753 40 -74.4719
41 -74.4541 42 -74.4567 43 -74.4502 44 -74.4549 45 -74.4526
46 -74.4745 47 -74.5181 48 -74.4605 49 -73.9267 50 -73.9509
51 -73.9126 52 -73.9789 53 -74.1191 54 -73.9360 55 -73.9336
56 -73.9628 57 -73.9610 58 -73.9450 59 -73.9496 60 -73.9876
61 -73.9642 62 -73.9362 63 -73.9399 64 -73.9666 65 -38.3303
66 -40.6820 67 -38.5569 68 -39.6554 69 -75.5247 70 -76.3435
71 -76.9506 72 -75.0983 73 -95.0964
E-fermi : -0.2981 XC(G=0): -5.1053 alpha+bet : -5.3793
Fermi energy: -0.2980875755
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9160 1.00000
2 -20.6928 1.00000
3 -20.0415 1.00000
4 -18.4273 1.00000
5 -12.5192 1.00000
6 -9.9196 1.00000
7 -9.1606 1.00000
8 -8.5624 1.00000
9 -8.2622 1.00000
10 -8.0846 1.00000
11 -8.0825 1.00000
12 -8.0816 1.00000
13 -8.0748 1.00000
14 -8.0716 1.00000
15 -8.0701 1.00000
16 -7.4606 1.00000
17 -7.4034 1.00000
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19 -7.1488 1.00000
20 -7.1458 1.00000
21 -7.1267 1.00000
22 -7.0182 1.00000
23 -7.0042 1.00000
24 -7.0039 1.00000
25 -6.9975 1.00000
26 -6.9935 1.00000
27 -6.9920 1.00000
28 -6.9903 1.00000
29 -6.9882 1.00000
30 -6.9472 1.00000
31 -6.6430 1.00000
32 -6.5438 1.00000
33 -6.5423 1.00000
34 -6.5391 1.00000
35 -6.2606 1.00000
36 -6.2440 1.00000
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59 -5.9370 1.00000
60 -5.8804 1.00000
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63 -5.8699 1.00000
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65 -5.7575 1.00000
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72 -5.4113 1.00000
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208 -3.0141 1.00000
209 -3.0093 1.00000
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215 -2.7096 1.00000
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220 -2.6030 1.00000
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226 -2.5283 1.00000
227 -2.5234 1.00000
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230 -2.4911 1.00000
231 -2.4338 1.00000
232 -2.4112 1.00000
233 -2.3813 1.00000
234 -2.3655 1.00000
235 -2.3416 1.00000
236 -2.3385 1.00000
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238 -2.3342 1.00000
239 -2.3303 1.00000
240 -2.3276 1.00000
241 -2.2386 1.00000
242 -2.2342 1.00000
243 -2.2306 1.00000
244 -2.2232 1.00000
245 -2.2035 1.00000
246 -2.0602 1.00000
247 -1.9687 1.00000
248 -1.9545 1.00000
249 -1.9537 1.00000
250 -1.9421 1.00000
251 -1.9414 1.00000
252 -1.9388 1.00000
253 -1.8961 1.00000
254 -1.8752 1.00000
255 -1.8686 1.00000
256 -1.8584 1.00000
257 -1.8541 1.00000
258 -1.8487 1.00000
259 -1.8476 1.00000
260 -1.8374 1.00000
261 -1.8224 1.00000
262 -1.8180 1.00000
263 -1.8175 1.00000
264 -1.8120 1.00000
265 -1.8083 1.00000
266 -1.7982 1.00000
267 -1.7420 1.00000
268 -1.6672 1.00000
269 -1.6495 1.00000
270 -1.6490 1.00000
271 -1.6375 1.00000
272 -1.6327 1.00000
273 -1.6269 1.00000
274 -1.5956 1.00000
275 -1.5790 1.00000
276 -1.5706 1.00000
277 -1.5630 1.00000
278 -1.5575 1.00000
279 -1.5321 1.00000
280 -1.5231 1.00000
281 -1.5178 1.00000
282 -1.5135 1.00000
283 -1.5063 1.00000
284 -1.5036 1.00000
285 -1.4993 1.00000
286 -1.4925 1.00000
287 -1.3781 1.00000
288 -1.3672 1.00000
289 -1.3667 1.00000
290 -1.3609 1.00000
291 -1.3585 1.00000
292 -1.3564 1.00000
293 -1.3111 1.00000
294 -1.2557 1.00000
295 -1.2468 1.00000
296 -1.2398 1.00000
297 -1.0888 1.00000
298 -1.0591 1.00000
299 -1.0347 1.00000
300 -0.8510 1.00000
301 -0.8471 1.00000
302 -0.8386 1.00000
303 -0.8345 1.00000
304 -0.8327 1.00000
305 -0.8259 1.00000
306 -0.7788 1.00000
307 -0.7770 1.00000
308 -0.7376 1.00000
309 -0.6690 1.00000
310 -0.6509 1.00000
311 -0.6338 1.00000
312 -0.6324 1.00000
313 -0.6243 1.00000
314 -0.5825 1.00000
315 -0.5637 1.00000
316 -0.5177 1.00000
317 -0.5065 1.00000
318 -0.4559 1.00004
319 -0.4348 1.00038
320 -0.4295 1.00064
321 -0.4235 1.00111
322 -0.3280 0.91958
323 -0.3144 0.76005
324 -0.2695 0.09285
325 -0.2676 0.07577
326 -0.2625 0.03592
327 -0.2575 0.00720
328 -0.2558 -0.00089
329 -0.2550 -0.00432
330 -0.2543 -0.00704
331 -0.2513 -0.01704
332 -0.2497 -0.02137
333 -0.2491 -0.02293
334 -0.2450 -0.03045
335 -0.2337 -0.03491
336 -0.2079 -0.01426
337 -0.2071 -0.01371
338 -0.2026 -0.01056
339 -0.1247 -0.00001
340 -0.0461 -0.00000
341 -0.0278 -0.00000
342 -0.0260 -0.00000
343 -0.0241 -0.00000
344 -0.0234 -0.00000
345 -0.0191 -0.00000
346 -0.0112 -0.00000
347 -0.0044 -0.00000
348 -0.0013 -0.00000
349 0.0037 -0.00000
350 0.0042 -0.00000
351 0.0077 -0.00000
352 0.0096 -0.00000
353 0.1086 -0.00000
354 0.2726 -0.00000
355 0.2733 -0.00000
356 0.2758 -0.00000
357 0.3006 -0.00000
358 0.3019 -0.00000
359 0.3105 -0.00000
360 0.3864 -0.00000
361 0.6156 -0.00000
362 0.6477 -0.00000
363 0.7192 -0.00000
364 1.5274 0.00000
365 1.5824 0.00000
366 1.7602 0.00000
367 1.7603 0.00000
368 1.7618 0.00000
369 1.7623 0.00000
370 1.7635 0.00000
371 1.7688 0.00000
372 2.0780 0.00000
373 2.0931 0.00000
374 2.1001 0.00000
375 2.1055 0.00000
376 2.1094 0.00000
377 2.1172 0.00000
378 2.1325 0.00000
379 2.1955 0.00000
380 2.2758 0.00000
381 2.2897 0.00000
382 2.2945 0.00000
383 2.3026 0.00000
384 2.3050 0.00000
385 2.3783 0.00000
386 2.4285 0.00000
387 2.4368 0.00000
388 2.4511 0.00000
389 2.6939 0.00000
390 2.7791 0.00000
391 2.7814 0.00000
392 2.8497 0.00000
393 3.4006 0.00000
394 3.4165 0.00000
395 3.4192 0.00000
396 3.4479 0.00000
397 3.5126 0.00000
398 3.5470 0.00000
399 4.3389 0.00000
400 4.3888 0.00000
401 4.4199 0.00000
402 4.4447 0.00000
403 4.4921 0.00000
404 4.6402 0.00000
405 4.9028 0.00000
406 5.0843 0.00000
407 5.1848 0.00000
408 5.2399 0.00000
409 5.2786 0.00000
410 5.3224 0.00000
411 5.3241 0.00000
412 5.3457 0.00000
413 5.3774 0.00000
414 5.6103 0.00000
415 5.6976 0.00000
416 5.7339 0.00000
417 5.7637 0.00000
418 5.7835 0.00000
419 5.8172 0.00000
420 5.8665 0.00000
421 5.9502 0.00000
422 6.0263 0.00000
423 6.2070 0.00000
424 6.2804 0.00000
425 6.3101 0.00000
426 6.3270 0.00000
427 6.4216 0.00000
428 6.4424 0.00000
429 6.4598 0.00000
430 6.5796 0.00000
431 6.6860 0.00000
432 6.7181 0.00000
433 6.7945 0.00000
434 6.8311 0.00000
435 6.8723 0.00000
436 6.8958 0.00000
437 6.9785 0.00000
438 7.0653 0.00000
439 7.0716 0.00000
440 7.0839 0.00000
441 7.0905 0.00000
442 7.1444 0.00000
443 7.2550 0.00000
444 7.3022 0.00000
445 7.3445 0.00000
446 7.3575 0.00000
447 7.4098 0.00000
448 7.4365 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -22.9160 1.00000
2 -20.6927 1.00000
3 -20.0414 1.00000
4 -18.4272 1.00000
5 -12.5192 1.00000
6 -9.6761 1.00000
7 -9.1615 1.00000
8 -8.9937 1.00000
9 -8.3902 1.00000
10 -8.3845 1.00000
11 -8.3274 1.00000
12 -8.2479 1.00000
13 -7.6863 1.00000
14 -7.4962 1.00000
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16 -7.3651 1.00000
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26 -6.8217 1.00000
27 -6.8190 1.00000
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29 -6.7545 1.00000
30 -6.7525 1.00000
31 -6.6800 1.00000
32 -6.6524 1.00000
33 -6.6365 1.00000
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51 -6.0874 1.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
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) -37.87969
E6 (eV) : -20.0433
E8 (eV) : -17.8364
% 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 391546.52013390814.82139************ -396.35677 -300.97109 133.91746
Hartree401751.20435401170.51592************ -266.22489 -214.36349 116.43752
E(xc) -2990.46047 -2991.14053 -3008.70341 -0.45853 -0.45831 0.14686
Local ************************811386.14078 650.60204 509.51292 -248.43689
n-local 307.46177 305.92998 250.63343 -1.19651 2.47260 1.25830
augment 3337.09153 3338.91578 3447.26032 0.60000 -0.71137 -0.72033
Kinetic 9867.82066 9873.76693 10134.87158 13.30290 4.08655 -7.00372
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.83138 -39.76490 -26.83676 0.03190 0.02380 0.00523
-------------------------------------------------------------------------------------
Total -67.18888 -60.99585 -1.72160 0.30013 -0.40838 -4.39557
in kB -34.80767 -31.59933 -0.89189 0.15549 -0.21157 -2.27715
external pressure = -22.43 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086898730 0.000000000 0.000000000 0.090196549 -0.052074996 0.000000000
5.543448940 9.601536190 0.000000000 0.000000000 0.104150001 0.000000000
0.000000000 0.000000000 29.052412550 0.000000000 0.000000000 0.034420549
length of vectors
11.086898730 11.086898726 29.052412550 0.104150001 0.104150001 0.034420549
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.336E+01 0.128E+02 -.768E+03 -.330E+01 -.128E+02 0.768E+03 -.405E-01 -.225E-01 0.452E+00 -.105E-02 0.110E-02 0.171E-02
-.414E+01 -.695E+01 -.774E+03 0.412E+01 0.693E+01 0.774E+03 0.165E-01 0.918E-02 0.490E+00 -.106E-03 0.724E-03 0.188E-02
0.241E+01 0.451E+01 -.774E+03 -.242E+01 -.451E+01 0.773E+03 0.809E-02 0.438E-02 0.484E+00 0.767E-03 0.120E-02 0.221E-02
0.710E+01 -.620E+01 -.768E+03 -.706E+01 0.622E+01 0.767E+03 -.343E-01 -.188E-02 0.471E+00 -.494E-03 0.753E-04 0.995E-03
-.154E+02 -.699E+01 -.750E+03 0.154E+02 0.690E+01 0.749E+03 0.401E-01 0.476E-01 0.472E+00 -.486E-03 -.999E-04 0.230E-02
-.774E+01 0.151E+02 -.744E+03 0.777E+01 -.150E+02 0.743E+03 0.564E-02 -.529E-01 0.616E+00 -.146E-02 0.695E-04 0.199E-02
-.213E+01 -.717E+01 -.740E+03 0.203E+01 0.717E+01 0.739E+03 0.111E+00 -.473E-02 0.193E+00 -.388E-03 -.131E-02 0.217E-02
-.104E+02 0.637E+01 -.766E+03 0.103E+02 -.635E+01 0.765E+03 0.333E-01 0.748E-02 0.475E+00 0.222E-03 0.143E-03 0.149E-02
-.672E+01 -.171E+02 -.760E+03 0.671E+01 0.171E+02 0.760E+03 0.161E-01 0.414E-01 0.481E+00 0.438E-03 -.276E-04 0.229E-02
-.284E+01 -.253E+01 -.773E+03 0.280E+01 0.255E+01 0.773E+03 0.411E-01 -.863E-02 0.510E+00 0.910E-03 0.611E-03 0.146E-02
0.364E+01 -.193E+02 -.764E+03 -.363E+01 0.190E+02 0.764E+03 0.255E-01 0.193E+00 0.270E+00 0.161E-03 -.570E-03 0.117E-02
-.303E+01 0.571E+01 -.768E+03 0.301E+01 -.566E+01 0.768E+03 -.564E-02 -.420E-01 0.493E+00 -.634E-03 0.456E-03 0.110E-02
0.121E+02 0.665E+02 -.244E+04 -.118E+02 -.669E+02 0.244E+04 -.286E+00 0.321E+00 0.101E+01 -.478E-03 0.270E-03 0.638E-02
0.266E+02 0.606E+02 -.260E+04 -.267E+02 -.607E+02 0.260E+04 0.465E-02 0.173E+00 0.105E+01 -.150E-03 0.137E-02 0.399E-02
0.762E+02 0.675E+02 -.252E+04 -.768E+02 -.686E+02 0.252E+04 0.499E+00 0.996E+00 0.209E+01 0.160E-02 -.905E-03 0.446E-02
-.774E+01 0.718E+02 -.257E+04 0.773E+01 -.719E+02 0.257E+04 -.429E-02 0.174E+00 0.810E+00 -.158E-02 0.145E-02 0.457E-02
0.203E+02 -.907E+02 -.244E+04 -.198E+02 0.916E+02 0.244E+04 -.607E+00 -.117E+01 0.222E+01 0.131E-02 -.221E-02 0.585E-02
0.147E+02 -.291E+02 -.261E+04 -.148E+02 0.293E+02 0.260E+04 0.122E+00 -.191E+00 0.975E+00 -.240E-03 0.637E-06 0.435E-02
0.582E+02 -.289E+02 -.257E+04 -.588E+02 0.291E+02 0.257E+04 0.558E+00 -.187E+00 0.142E+01 0.343E-03 -.956E-03 0.424E-02
0.822E+01 0.312E+01 -.263E+04 -.826E+01 -.311E+01 0.263E+04 0.440E-01 0.326E-02 0.982E+00 -.106E-02 0.977E-03 0.399E-02
0.994E+01 0.161E+02 -.263E+04 -.998E+01 -.162E+02 0.263E+04 0.512E-01 0.130E+00 0.102E+01 0.161E-02 0.483E-03 0.391E-02
-.694E+01 0.158E+02 -.261E+04 0.684E+01 -.158E+02 0.261E+04 0.114E+00 0.105E-01 0.105E+01 0.554E-03 -.197E-03 0.415E-02
-.291E+02 0.214E+02 -.261E+04 0.292E+02 -.214E+02 0.261E+04 -.576E-01 0.308E-01 0.991E+00 0.113E-03 0.733E-03 0.425E-02
-.806E+02 0.277E+02 -.251E+04 0.806E+02 -.278E+02 0.251E+04 -.124E+00 0.185E-01 0.668E+00 -.171E-02 0.953E-03 0.579E-02
-.171E+02 -.327E+02 -.262E+04 0.171E+02 0.327E+02 0.262E+04 0.105E-01 0.513E-01 0.102E+01 -.152E-04 0.232E-03 0.447E-02
-.454E+02 -.844E+02 -.248E+04 0.457E+02 0.843E+02 0.248E+04 -.297E+00 0.149E+00 0.163E+00 -.336E-03 -.132E-02 0.685E-02
-.608E+01 -.610E+02 -.260E+04 0.624E+01 0.611E+02 0.260E+04 -.165E+00 -.155E+00 0.101E+01 0.131E-02 -.698E-03 0.480E-02
-.432E+02 -.327E+02 -.260E+04 0.432E+02 0.327E+02 0.260E+04 -.139E-02 -.170E-01 0.101E+01 -.138E-02 -.555E-04 0.488E-02
-.445E+01 0.374E+02 -.263E+03 0.548E+01 -.373E+02 0.264E+03 0.409E+00 0.257E+00 0.120E+01 -.326E-03 0.641E-03 0.847E-03
-.262E+02 -.322E+02 -.219E+03 0.283E+02 0.337E+02 0.207E+03 -.111E+01 -.171E+01 0.903E+01 -.428E-03 -.334E-03 0.206E-02
-.177E+02 0.328E+02 -.293E+03 0.218E+02 -.361E+02 0.295E+03 -.460E+01 0.306E+01 -.157E+01 0.891E-03 -.163E-03 0.146E-02
-.278E+01 -.912E+02 -.331E+03 0.407E+01 0.966E+02 0.333E+03 -.222E+01 -.634E+01 -.231E+01 0.480E-03 -.532E-03 0.743E-03
-.125E+03 -.222E+03 -.169E+04 0.121E+03 0.240E+03 0.170E+04 0.464E+01 -.150E+02 -.101E+02 -.490E-02 -.130E-02 0.344E-02
0.198E+03 -.274E+02 -.183E+04 -.232E+03 0.103E+02 0.181E+04 0.355E+02 0.193E+02 0.105E+02 0.323E-02 -.178E-02 0.548E-02
-.244E+03 0.223E+03 -.167E+04 0.278E+03 -.243E+03 0.167E+04 -.354E+02 0.164E+02 0.159E+00 -.310E-02 0.370E-02 0.663E-03
0.225E+03 0.434E+02 -.176E+04 -.250E+03 -.385E+02 0.176E+04 0.274E+02 -.853E+01 0.310E+01 0.346E-02 0.646E-03 0.397E-03
-.136E+02 0.350E+02 -.186E+04 0.137E+02 -.324E+02 0.188E+04 -.359E+01 0.102E+01 -.190E+02 -.413E-02 0.332E-02 -.432E-02
-----------------------------------------------------------------------------------------------
-.208E+02 -.861E+01 0.684E+01 0.767E-12 0.142E-12 0.207E-10 0.208E+02 0.860E+01 -.692E+01 -.492E-02 0.428E-02 0.672E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.98495 6.35659 0.05633 -0.003621 0.006768 -0.178154
9.59914 8.75711 0.05606 0.000430 0.010491 -0.190940
8.21344 6.35645 0.05680 0.009954 0.004786 -0.157176
6.82760 8.75720 0.05656 0.010259 0.014265 -0.163818
12.37064 3.95598 0.05649 -0.006136 -0.000341 -0.167073
10.98500 1.55582 0.05614 -0.001744 0.009574 -0.188122
9.59938 3.95610 0.05618 0.013036 0.001746 -0.183883
2.66960 1.55561 0.05594 -0.007894 -0.000058 -0.195257
15.14257 8.75716 0.05677 0.000215 0.013175 -0.153812
13.75651 6.35657 0.05661 -0.006776 0.007437 -0.167334
12.37061 8.75695 0.05662 -0.006703 0.005705 -0.163958
5.44153 6.35653 0.05632 0.003496 0.002038 -0.175798
8.21343 1.55566 0.05622 0.007838 0.004414 -0.182499
6.82760 3.95601 0.05686 0.006409 0.000424 -0.150372
5.44153 1.55567 0.05663 0.003276 0.002176 -0.160094
4.05554 3.95595 0.05664 -0.001186 -0.000574 -0.162640
12.37078 7.15631 2.32900 -0.004002 -0.005099 0.129243
10.98490 4.75594 2.32906 0.000051 -0.004132 0.140147
9.59905 7.15688 2.32919 -0.006708 0.021832 0.135179
13.75784 4.75628 2.32983 0.036746 -0.000889 0.147795
10.98465 9.55659 2.32924 -0.012250 -0.011086 0.141850
4.05596 2.35605 2.32951 0.011047 0.004786 0.146754
8.21352 9.55671 2.32846 0.017451 -0.008241 0.109321
12.37172 2.35598 2.32917 0.038483 -0.001296 0.142210
8.21223 4.75668 2.33012 -0.036975 0.028564 0.168331
6.82657 7.15554 2.33012 -0.026869 -0.034091 0.177349
5.44105 4.75652 2.33146 -0.011281 0.007394 0.215413
15.14304 7.15497 2.33035 0.021337 -0.054941 0.179217
9.59899 2.35579 2.32884 0.005178 -0.006160 0.126582
13.75661 9.55649 2.32915 -0.007915 -0.019426 0.140078
6.82643 2.35598 2.32969 -0.042088 0.007303 0.154286
16.52840 9.55502 2.33009 0.009305 -0.068635 0.187709
5.44279 3.15183 4.59601 0.013691 0.002336 0.009157
4.05859 5.54926 4.59733 -0.065565 -0.025099 -0.125643
2.67200 3.15092 4.58680 -0.010160 -0.005971 0.031736
12.36836 5.54628 4.57989 -0.001563 -0.002656 0.041947
6.82951 0.75061 4.58195 0.019035 0.015710 0.064958
10.98327 7.94828 4.58276 -0.003194 -0.002794 0.047769
4.05368 0.74830 4.58118 0.006216 0.000770 0.042915
13.75521 7.95134 4.58058 0.004294 0.010662 0.056016
9.59726 5.54589 4.58344 0.004660 -0.035474 0.084385
8.21337 3.15159 4.58324 0.032521 -0.017788 0.062219
6.82374 5.55135 4.59912 0.011693 -0.005668 0.017063
10.98339 3.14695 4.58309 -0.023136 0.026152 0.094050
8.21138 7.94980 4.58201 0.010401 0.023049 0.035177
1.28004 0.74946 4.57910 -0.001528 0.007595 0.054681
5.44041 7.94369 4.59387 0.029868 -0.097108 0.197925
9.59968 0.75179 4.58066 -0.017863 0.007271 0.062816
6.84438 3.92718 6.89437 0.015378 -0.054423 0.069720
5.44015 1.52690 6.88193 -0.007382 0.058058 -0.000014
4.04182 3.92403 6.89042 -0.057166 -0.117105 -0.304273
8.21320 1.53648 6.89424 -0.011303 0.080335 0.194069
5.43607 6.35177 6.90298 -0.084831 -0.235250 0.064659
15.13205 8.75520 6.87982 0.012680 -0.010783 0.030942
13.73251 6.34901 6.87242 -0.029098 0.003803 -0.111297
12.36467 8.74251 6.88593 -0.001058 0.016819 -0.025409
2.66424 1.53201 6.88235 0.020338 0.037537 0.004912
12.36072 3.93856 6.88385 0.019046 -0.004261 0.001028
10.98468 1.53963 6.88887 -0.000435 -0.000194 -0.042751
9.60325 3.93734 6.90465 -0.133307 -0.062925 0.323332
9.59795 8.73865 6.88680 -0.000166 -0.006124 -0.016755
8.23099 6.34617 6.89176 -0.044277 0.029499 -0.138300
6.83443 8.74974 6.88386 -0.005321 -0.003619 0.010595
10.98210 6.34092 6.88931 -0.013542 -0.007860 -0.033740
8.45736 3.27164 9.25017 1.424849 0.309120 2.049915
8.14579 5.49030 9.01205 0.954327 -0.199378 -3.681240
5.62935 4.91044 9.44003 -0.449236 -0.226474 0.347244
5.12264 6.34017 9.42703 -0.925972 -1.013409 -0.264845
8.02415 5.35514 9.91554 0.731328 3.026518 4.435374
4.79535 5.43386 9.10202 0.874056 2.169296 -0.385878
8.90422 3.47535 10.61976 -1.220542 -3.615610 -2.084090
6.19500 4.62718 10.72624 2.381352 -3.696086 3.764207
7.77842 4.36172 11.19383 -3.471454 3.683621 -4.685110
-----------------------------------------------------------------------------------
total drift: -0.000700 -0.000143 -0.004758
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -450.2110734819 eV
energy without entropy= -450.2096586836 energy(sigma->0) = -450.21060188
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.376 0.217 7.203 7.796
2 0.376 0.217 7.203 7.796
3 0.376 0.217 7.203 7.796
4 0.376 0.217 7.203 7.796
5 0.376 0.216 7.204 7.797
6 0.376 0.216 7.206 7.798
7 0.376 0.216 7.205 7.797
8 0.376 0.217 7.204 7.796
9 0.376 0.217 7.204 7.796
10 0.376 0.217 7.204 7.796
11 0.376 0.217 7.203 7.796
12 0.377 0.216 7.203 7.797
13 0.376 0.216 7.204 7.796
14 0.376 0.217 7.203 7.796
15 0.376 0.217 7.203 7.796
16 0.376 0.217 7.203 7.796
17 0.367 0.277 7.198 7.841
18 0.367 0.277 7.197 7.841
19 0.367 0.276 7.199 7.842
20 0.366 0.275 7.200 7.842
21 0.367 0.276 7.199 7.842
22 0.366 0.275 7.199 7.841
23 0.367 0.276 7.199 7.842
24 0.367 0.276 7.197 7.840
25 0.366 0.275 7.200 7.841
26 0.366 0.275 7.199 7.841
27 0.366 0.275 7.199 7.840
28 0.366 0.276 7.199 7.841
29 0.367 0.277 7.196 7.839
30 0.367 0.277 7.198 7.841
31 0.366 0.276 7.198 7.840
32 0.367 0.276 7.199 7.842
33 0.365 0.272 7.197 7.834
34 0.365 0.272 7.201 7.837
35 0.365 0.273 7.195 7.833
36 0.365 0.273 7.197 7.836
37 0.365 0.273 7.198 7.836
38 0.365 0.272 7.198 7.835
39 0.365 0.273 7.197 7.835
40 0.365 0.273 7.197 7.836
41 0.365 0.272 7.199 7.837
42 0.366 0.272 7.198 7.835
43 0.365 0.272 7.198 7.835
44 0.366 0.273 7.199 7.837
45 0.365 0.272 7.201 7.838
46 0.366 0.273 7.197 7.836
47 0.367 0.275 7.189 7.830
48 0.366 0.273 7.199 7.838
49 0.370 0.213 7.216 7.800
50 0.375 0.214 7.203 7.792
51 0.363 0.206 7.220 7.789
52 0.374 0.218 7.199 7.790
53 0.358 0.224 7.191 7.773
54 0.375 0.214 7.206 7.796
55 0.372 0.211 7.213 7.796
56 0.376 0.215 7.201 7.792
57 0.375 0.215 7.201 7.791
58 0.375 0.214 7.204 7.792
59 0.375 0.214 7.202 7.792
60 0.374 0.219 7.199 7.791
61 0.376 0.215 7.201 7.792
62 0.380 0.219 7.215 7.814
63 0.374 0.214 7.205 7.793
64 0.375 0.215 7.201 7.792
65 0.689 0.168 0.067 0.924
66 1.199 0.806 0.410 2.415
67 1.118 0.802 0.362 2.282
68 1.125 0.577 0.321 2.023
69 0.144 0.661 0.000 0.805
70 0.151 0.629 0.000 0.780
71 0.156 0.617 0.000 0.773
72 0.156 0.615 0.000 0.770
73 0.526 0.644 0.085 1.256
--------------------------------------------------
tot 28.96 21.20 462.12 512.28
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): 11754.474
User time (sec): 9494.647
System time (sec): 2259.827
Elapsed time (sec): 11760.830
Maximum memory used (kb): 220316.
Average memory used (kb): N/A
Minor page faults: 622125
Major page faults: 9
Voluntary context switches: 4958