iterations/neb0_image04_iter3_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.16 14:44:48
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.660 0.662 0.002- 10 2.77 11 2.77 3 2.77 7 2.77 2 2.77 5 2.77 17 2.77 18 2.77
19 2.77
2 0.410 0.912 0.002- 15 2.77 11 2.77 8 2.77 4 2.77 1 2.77 3 2.77 23 2.77 21 2.77
19 2.77
3 0.410 0.662 0.002- 1 2.77 14 2.77 7 2.77 12 2.77 2 2.77 4 2.77 19 2.77 25 2.77
26 2.77
4 0.160 0.912 0.002- 8 2.77 6 2.77 2 2.77 9 2.77 3 2.77 12 2.77 23 2.77 32 2.77
26 2.77
5 0.910 0.412 0.002- 7 2.77 6 2.77 8 2.77 16 2.77 1 2.77 10 2.77 18 2.77 24 2.77
20 2.77
6 0.910 0.162 0.002- 5 2.77 8 2.77 4 2.77 9 2.77 7 2.77 13 2.77 29 2.77 24 2.77
32 2.77
7 0.660 0.412 0.002- 5 2.77 6 2.77 14 2.77 3 2.77 1 2.77 13 2.77 18 2.77 29 2.77
25 2.77
8 0.160 0.162 0.002- 4 2.77 6 2.77 2 2.77 5 2.77 16 2.77 15 2.77 23 2.77 24 2.77
22 2.77
9 0.910 0.912 0.002- 13 2.77 6 2.77 4 2.77 12 2.77 11 2.77 10 2.77 32 2.77 30 2.77
28 2.77
10 0.910 0.662 0.002- 1 2.77 11 2.77 12 2.77 16 2.77 5 2.77 9 2.77 17 2.77 20 2.77
28 2.77
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 2.77 21 2.77
17 2.77
12 0.160 0.662 0.002- 10 2.77 9 2.77 3 2.77 16 2.77 14 2.77 4 2.77 26 2.77 28 2.77
27 2.77
13 0.660 0.162 0.002- 9 2.77 6 2.77 14 2.77 11 2.77 7 2.77 15 2.77 29 2.77 30 2.77
31 2.77
14 0.410 0.412 0.002- 7 2.77 3 2.77 13 2.77 15 2.77 12 2.77 16 2.77 25 2.77 31 2.77
27 2.77
15 0.410 0.162 0.002- 2 2.77 11 2.77 16 2.77 8 2.77 14 2.77 13 2.77 31 2.77 22 2.77
21 2.77
16 0.160 0.412 0.002- 8 2.77 15 2.77 5 2.77 10 2.77 12 2.77 14 2.77 20 2.77 22 2.77
27 2.77
17 0.743 0.745 0.080- 40 2.76 38 2.77 36 2.77 30 2.77 19 2.77 18 2.77 20 2.77 21 2.77
28 2.77 10 2.77 1 2.77 11 2.77
18 0.743 0.495 0.080- 36 2.76 41 2.77 29 2.77 24 2.77 17 2.77 19 2.77 25 2.77 20 2.77
44 2.77 7 2.77 5 2.77 1 2.77
19 0.493 0.745 0.080- 38 2.76 45 2.77 21 2.77 23 2.77 17 2.77 18 2.77 25 2.77 26 2.77
41 2.77 3 2.77 1 2.77 2 2.77
20 0.993 0.495 0.080- 36 2.76 28 2.77 27 2.77 22 2.77 17 2.77 24 2.77 18 2.77 16 2.77
10 2.77 35 2.77 5 2.77 34 2.78
21 0.493 0.995 0.080- 39 2.76 37 2.77 38 2.77 19 2.77 23 2.77 17 2.77 30 2.77 31 2.77
22 2.77 11 2.77 2 2.77 15 2.77
22 0.243 0.245 0.080- 35 2.77 39 2.77 31 2.77 20 2.77 27 2.77 24 2.77 21 2.77 23 2.77
16 2.77 15 2.77 8 2.77 33 2.78
23 0.243 0.995 0.080- 39 2.76 46 2.76 45 2.77 21 2.77 19 2.77 24 2.77 32 2.77 22 2.77
26 2.77 4 2.77 2 2.77 8 2.77
24 0.993 0.245 0.080- 44 2.76 46 2.77 35 2.77 22 2.77 18 2.77 23 2.77 20 2.77 29 2.77
32 2.77 5 2.77 8 2.77 6 2.77
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
14 2.77 3 2.77 7 2.77 43 2.78
26 0.243 0.745 0.080- 45 2.76 47 2.77 27 2.77 28 2.77 25 2.77 32 2.77 19 2.77 23 2.77
12 2.77 3 2.77 4 2.77 43 2.78
27 0.243 0.495 0.080- 28 2.77 20 2.77 26 2.77 25 2.77 22 2.77 31 2.77 16 2.77 12 2.77
14 2.77 34 2.78 43 2.78 33 2.78
28 0.993 0.745 0.080- 40 2.76 47 2.77 27 2.77 20 2.77 26 2.77 32 2.77 17 2.77 30 2.77
12 2.77 10 2.77 9 2.77 34 2.79
29 0.743 0.245 0.080- 44 2.76 48 2.77 42 2.77 18 2.77 30 2.77 31 2.77 25 2.77 24 2.77
32 2.77 13 2.77 7 2.77 6 2.77
30 0.743 0.995 0.080- 37 2.76 48 2.76 40 2.77 32 2.77 17 2.77 21 2.77 29 2.77 31 2.77
28 2.77 9 2.77 11 2.77 13 2.77
31 0.493 0.245 0.080- 42 2.77 37 2.77 22 2.77 25 2.77 27 2.77 21 2.77 29 2.77 30 2.77
15 2.77 14 2.77 13 2.77 33 2.78
32 0.993 0.995 0.080- 46 2.76 48 2.76 26 2.77 28 2.77 30 2.77 23 2.77 29 2.77 24 2.77
9 2.77 4 2.77 6 2.77 47 2.78
33 0.327 0.328 0.158- 43 2.77 34 2.77 42 2.77 35 2.77 37 2.77 31 2.78 39 2.78 22 2.78
27 2.78 49 2.80 51 2.80 50 2.81
34 0.077 0.578 0.158- 43 2.76 47 2.76 33 2.77 35 2.77 40 2.78 27 2.78 36 2.78 20 2.78
28 2.79 55 2.79 53 2.80 51 2.81
35 0.077 0.328 0.158- 22 2.77 24 2.77 36 2.77 33 2.77 39 2.77 34 2.77 20 2.77 44 2.78
46 2.78 51 2.80 58 2.80 57 2.81
36 0.827 0.578 0.158- 18 2.76 20 2.76 35 2.77 17 2.77 44 2.77 41 2.77 38 2.77 40 2.78
34 2.78 55 2.79 64 2.81 58 2.81
37 0.577 0.078 0.158- 30 2.76 21 2.77 31 2.77 40 2.77 48 2.77 42 2.77 33 2.77 39 2.78
38 2.78 50 2.80 52 2.80 56 2.81
38 0.577 0.828 0.158- 19 2.76 17 2.77 21 2.77 40 2.77 45 2.77 36 2.77 41 2.77 39 2.77
37 2.78 56 2.80 61 2.80 64 2.81
39 0.326 0.078 0.158- 23 2.76 21 2.76 22 2.77 35 2.77 45 2.77 38 2.77 46 2.77 37 2.78
33 2.78 50 2.80 57 2.80 61 2.81
40 0.826 0.828 0.158- 17 2.76 28 2.76 30 2.77 37 2.77 38 2.77 47 2.77 48 2.77 34 2.78
36 2.78 54 2.80 55 2.80 56 2.81
41 0.577 0.578 0.158- 25 2.76 18 2.77 42 2.77 36 2.77 44 2.77 19 2.77 38 2.77 45 2.77
43 2.77 62 2.80 64 2.81 60 2.82
42 0.576 0.328 0.158- 41 2.77 31 2.77 29 2.77 33 2.77 25 2.77 44 2.77 37 2.77 43 2.77
48 2.77 49 2.80 60 2.81 52 2.82
43 0.326 0.578 0.158- 34 2.76 47 2.77 33 2.77 45 2.77 42 2.77 41 2.77 27 2.78 25 2.78
26 2.78 62 2.81 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 36 2.77 42 2.77 18 2.77 41 2.77
35 2.78 58 2.80 60 2.81 59 2.81
45 0.327 0.828 0.158- 26 2.76 19 2.77 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 48 2.77 24 2.77 44 2.77 39 2.77 45 2.77 47 2.77
35 2.78 57 2.80 63 2.81 59 2.81
47 0.077 0.827 0.158- 34 2.76 43 2.77 28 2.77 45 2.77 26 2.77 40 2.77 46 2.77 48 2.78
32 2.78 54 2.80 63 2.80 53 2.81
48 0.827 0.078 0.158- 32 2.76 30 2.76 44 2.77 46 2.77 29 2.77 37 2.77 42 2.77 40 2.77
47 2.78 54 2.80 52 2.81 59 2.81
49 0.413 0.409 0.237- 52 2.76 60 2.76 50 2.78 62 2.79 42 2.80 33 2.80 51 2.80 53 2.81
43 2.81
50 0.411 0.159 0.237- 56 2.76 61 2.76 52 2.77 57 2.78 51 2.78 49 2.78 39 2.80 37 2.80
33 2.81
51 0.160 0.409 0.237- 57 2.76 58 2.77 50 2.78 35 2.80 55 2.80 53 2.80 49 2.80 33 2.80
34 2.81
52 0.661 0.160 0.237- 54 2.75 49 2.76 56 2.77 59 2.77 50 2.77 60 2.78 37 2.80 48 2.81
42 2.82
53 0.159 0.662 0.238- 68 2.51 63 2.77 54 2.77 55 2.79 62 2.80 51 2.80 34 2.80 49 2.81
47 2.81 43 2.81
54 0.909 0.912 0.237- 52 2.75 59 2.76 56 2.77 53 2.77 55 2.78 63 2.79 40 2.80 48 2.80
47 2.80
55 0.908 0.661 0.237- 64 2.75 56 2.76 58 2.77 54 2.78 36 2.79 53 2.79 34 2.79 51 2.80
40 2.80
56 0.660 0.910 0.237- 50 2.76 55 2.76 61 2.77 54 2.77 52 2.77 64 2.77 38 2.80 40 2.81
37 2.81
57 0.160 0.159 0.237- 63 2.75 51 2.76 59 2.77 61 2.77 50 2.78 58 2.78 46 2.80 39 2.80
35 2.81
58 0.910 0.410 0.237- 60 2.75 59 2.76 64 2.77 51 2.77 55 2.77 57 2.78 44 2.80 35 2.80
36 2.81
59 0.910 0.160 0.237- 54 2.76 58 2.76 60 2.77 57 2.77 63 2.77 52 2.77 48 2.81 46 2.81
44 2.81
60 0.661 0.410 0.237- 65 2.68 58 2.75 49 2.76 59 2.77 64 2.77 62 2.77 52 2.78 44 2.81
42 2.81 41 2.82
61 0.410 0.910 0.237- 62 2.76 50 2.76 63 2.76 56 2.77 57 2.77 64 2.77 38 2.80 45 2.80
39 2.81
62 0.412 0.661 0.237- 66 2.40 64 2.75 61 2.76 60 2.77 63 2.78 49 2.79 53 2.80 41 2.80
43 2.81 45 2.81
63 0.161 0.911 0.237- 57 2.75 61 2.76 59 2.77 53 2.77 62 2.78 54 2.79 45 2.80 47 2.80
46 2.81
64 0.660 0.660 0.237- 62 2.75 55 2.75 60 2.77 61 2.77 58 2.77 56 2.77 41 2.81 36 2.81
38 2.81
65 0.593 0.340 0.317- 71 1.51 66 2.24 60 2.68
66 0.448 0.570 0.314- 69 0.89 65 2.24 62 2.40
67 0.245 0.518 0.324- 70 0.90 68 1.39 72 1.55
68 0.136 0.655 0.324- 70 0.88 67 1.39 53 2.51
69 0.447 0.541 0.343- 66 0.89
70 0.156 0.571 0.315- 68 0.88 67 0.90
71 0.608 0.378 0.366- 65 1.51
72 0.343 0.486 0.366- 67 1.55
73 0.468 0.452 0.380-
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)
0.659637600 0.661915180 0.002141400
0.409636810 0.911916890 0.002140460
0.409639740 0.661913250 0.002143270
0.159637470 0.911918040 0.002141940
0.909637000 0.411911790 0.002141820
0.909638730 0.161914580 0.002140730
0.659639730 0.411914220 0.002140700
0.159635890 0.161913160 0.002139560
0.909636440 0.911917360 0.002142910
0.909635690 0.661914610 0.002142400
0.659634920 0.911914830 0.002142550
0.159636900 0.661914680 0.002141410
0.659640380 0.161912620 0.002140890
0.409640870 0.411913220 0.002143340
0.409637460 0.161913120 0.002142500
0.159637000 0.411912140 0.002142440
0.742972450 0.745241520 0.080078670
0.742971360 0.495241410 0.080078160
0.492969310 0.745247270 0.080079690
0.992981190 0.495248120 0.080082260
0.492969770 0.995241390 0.080079540
0.242972170 0.245249130 0.080080590
0.242973540 0.995243200 0.080075620
0.992976100 0.245248700 0.080079300
0.492958030 0.495248290 0.080083700
0.242967460 0.745232100 0.080083070
0.242961940 0.495250470 0.080088390
0.992984470 0.745225540 0.080084240
0.742966170 0.245247010 0.080077680
0.742972610 0.995240060 0.080079020
0.492961020 0.245248120 0.080081790
0.992980220 0.995222040 0.080082530
0.326671630 0.328143650 0.158253950
0.077025320 0.577915670 0.158399850
0.076753820 0.328051300 0.157899870
0.826586490 0.577525160 0.157668920
0.576735330 0.078034290 0.157736800
0.576587360 0.827704050 0.157769050
0.326485790 0.077830300 0.157719600
0.826434580 0.828013470 0.157693760
0.576632500 0.577573510 0.157771430
0.576435950 0.328182810 0.157812390
0.326195310 0.578063180 0.158379960
0.826694440 0.327576340 0.157754290
0.326504470 0.827814530 0.157747290
0.076254420 0.077931140 0.157635320
0.076739150 0.827405920 0.158073540
0.826591030 0.078183080 0.157678880
0.412584690 0.408992750 0.237341290
0.411094730 0.158768940 0.236931600
0.159998480 0.408801250 0.237405220
0.660750680 0.159677310 0.237183610
0.159172140 0.661808260 0.237795980
0.908659980 0.911837640 0.236822270
0.907834840 0.661122490 0.236666240
0.659811250 0.910418610 0.237085560
0.160361180 0.159361720 0.236943030
0.909553130 0.410082690 0.236998580
0.910406880 0.160269510 0.237205400
0.661278800 0.410097410 0.237431040
0.410457350 0.910045320 0.237105680
0.411935860 0.660761010 0.237347200
0.160650190 0.911230640 0.236979780
0.660207020 0.660271510 0.237205180
0.593274490 0.339641480 0.317333260
0.448088720 0.570235580 0.314233010
0.245032490 0.518254720 0.324228650
0.136106920 0.655181870 0.323613500
0.446584830 0.541370710 0.342699330
0.155743010 0.570778290 0.315277320
0.607897830 0.378165330 0.366120670
0.343179870 0.486221800 0.365943750
0.468430780 0.452470100 0.380326780
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)
0.65963760 0.66191518 0.00214140
0.40963681 0.91191689 0.00214046
0.40963974 0.66191325 0.00214327
0.15963747 0.91191804 0.00214194
0.90963700 0.41191179 0.00214182
0.90963873 0.16191458 0.00214073
0.65963973 0.41191422 0.00214070
0.15963589 0.16191316 0.00213956
0.90963644 0.91191736 0.00214291
0.90963569 0.66191461 0.00214240
0.65963492 0.91191483 0.00214255
0.15963690 0.66191468 0.00214141
0.65964038 0.16191262 0.00214089
0.40964087 0.41191322 0.00214334
0.40963746 0.16191312 0.00214250
0.15963700 0.41191214 0.00214244
0.74297245 0.74524152 0.08007867
0.74297136 0.49524141 0.08007816
0.49296931 0.74524727 0.08007969
0.99298119 0.49524812 0.08008226
0.49296977 0.99524139 0.08007954
0.24297217 0.24524913 0.08008059
0.24297354 0.99524320 0.08007562
0.99297610 0.24524870 0.08007930
0.49295803 0.49524829 0.08008370
0.24296746 0.74523210 0.08008307
0.24296194 0.49525047 0.08008839
0.99298447 0.74522554 0.08008424
0.74296617 0.24524701 0.08007768
0.74297261 0.99524006 0.08007902
0.49296102 0.24524812 0.08008179
0.99298022 0.99522204 0.08008253
0.32667163 0.32814365 0.15825395
0.07702532 0.57791567 0.15839985
0.07675382 0.32805130 0.15789987
0.82658649 0.57752516 0.15766892
0.57673533 0.07803429 0.15773680
0.57658736 0.82770405 0.15776905
0.32648579 0.07783030 0.15771960
0.82643458 0.82801347 0.15769376
0.57663250 0.57757351 0.15777143
0.57643595 0.32818281 0.15781239
0.32619531 0.57806318 0.15837996
0.82669444 0.32757634 0.15775429
0.32650447 0.82781453 0.15774729
0.07625442 0.07793114 0.15763532
0.07673915 0.82740592 0.15807354
0.82659103 0.07818308 0.15767888
0.41258469 0.40899275 0.23734129
0.41109473 0.15876894 0.23693160
0.15999848 0.40880125 0.23740522
0.66075068 0.15967731 0.23718361
0.15917214 0.66180826 0.23779598
0.90865998 0.91183764 0.23682227
0.90783484 0.66112249 0.23666624
0.65981125 0.91041861 0.23708556
0.16036118 0.15936172 0.23694303
0.90955313 0.41008269 0.23699858
0.91040688 0.16026951 0.23720540
0.66127880 0.41009741 0.23743104
0.41045735 0.91004532 0.23710568
0.41193586 0.66076101 0.23734720
0.16065019 0.91123064 0.23697978
0.66020702 0.66027151 0.23720518
0.59327449 0.33964148 0.31733326
0.44808872 0.57023558 0.31423301
0.24503249 0.51825472 0.32422865
0.13610692 0.65518187 0.32361350
0.44658483 0.54137071 0.34269933
0.15574301 0.57077829 0.31527732
0.60789783 0.37816533 0.36612067
0.34317987 0.48622180 0.36594375
0.46843078 0.45247010 0.38032678
position of ions in cartesian coordinates (Angst):
10.98262827 6.35540256 0.06221284
9.59676655 8.75580302 0.06218553
8.21091662 6.35538402 0.06226716
6.82505556 8.75581406 0.06222852
12.36846528 3.95498596 0.06222504
10.98263769 1.55462870 0.06219337
9.59678433 3.95500929 0.06219250
2.66742428 1.55461507 0.06215938
15.14021441 8.75580753 0.06225671
13.75432862 6.35539708 0.06224189
12.36845885 8.75578324 0.06224625
5.43916838 6.35539775 0.06221313
8.21092043 1.55460988 0.06219802
6.82506674 3.95499969 0.06226920
5.43916615 1.55461468 0.06224479
4.05329317 3.95498932 0.06224305
12.36846863 7.15546342 2.32647856
10.98259370 4.75507832 2.32646374
9.59674101 7.15551863 2.32650819
13.75446456 4.75514275 2.32658286
10.98257575 9.55584622 2.32650383
4.05333387 2.35476840 2.32653434
8.21090289 9.55586360 2.32638995
12.36854911 2.35476427 2.32649686
8.21075936 4.75514438 2.32662469
6.82491172 7.15537298 2.32660639
5.43909012 4.75516531 2.32676095
15.14023799 7.15530999 2.32664038
9.59670496 2.35474804 2.32644980
13.75432454 9.55583345 2.32648873
6.82492934 2.35475870 2.32656920
16.52603370 9.55566043 2.32659070
5.44082285 3.15068313 4.59765904
4.05761793 5.54887822 4.60189779
2.66949746 3.14979643 4.58737216
12.36576194 5.54512872 4.58066251
6.82678530 0.74924906 4.58263459
10.98090081 7.94723039 4.58357153
4.05116318 0.74729044 4.58213489
13.75264689 7.95020130 4.58138417
9.59481539 5.54559296 4.58364067
8.21015165 3.15105913 4.58483066
6.82095809 5.55029454 4.60131994
10.98138025 3.14523608 4.58314271
8.20886957 7.94829117 4.58293935
1.27743233 0.74825866 4.57968635
5.43748165 7.94436788 4.59241770
9.59773495 0.75067767 4.58095187
6.84151510 3.92695869 6.89533707
5.43789315 1.52442572 6.88343459
4.04005580 3.92512000 6.89719439
8.21083889 1.53314747 6.89075609
5.43342569 6.35437596 6.90854691
15.12894658 8.75504210 6.88025829
13.72997170 6.34779151 6.87572524
12.36211959 8.74141723 6.88790750
2.66132172 1.53011732 6.88376666
12.35739590 3.93742379 6.88538052
10.98203473 1.53883350 6.89138914
9.60488514 3.93756512 6.89794453
9.59548884 8.73783307 6.88849203
8.22998608 6.34432075 6.89550877
6.83247291 8.74921397 6.88483433
10.97982977 6.33962080 6.89138275
8.46035939 3.26107996 9.21929679
8.12898608 5.47513756 9.12922704
5.58956898 4.97604145 9.41962450
5.14097088 6.29075244 9.40175291
7.95230167 5.19799046 9.95624232
4.89078729 5.48034841 9.15956677
8.83604188 3.63096810 10.63668875
6.50014619 4.66847621 10.63154880
7.70168952 4.34440804 11.04941052
--------------------------------------------------------------------------------------------------------
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 4587 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9008
total energy-change (2. order) : 0.4276433E+04 (-0.2541906E+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 -0.000355 electrons x Angstroem
Tr[quadrupol] -14373.004930
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.010880 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66321765
Ewald energy TEWEN = 356575.49761026
-Hartree energ DENC = -407002.36288641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.80263612
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00000315
eigenvalues EBANDS = 2458.02939092
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4276.43252870 eV
energy without entropy = 4276.43252555 energy(sigma->0) = 4276.43252765
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11048
total energy-change (2. order) :-0.4366098E+04 (-0.3962238E+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 -0.000355 electrons x Angstroem
Tr[quadrupol] -14373.004930
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.010880 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66321765
Ewald energy TEWEN = 356575.49761026
-Hartree energ DENC = -407002.36288641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.80263612
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00249309
eigenvalues EBANDS = -1908.06618186
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.66554032 eV
energy without entropy = -89.66304723 energy(sigma->0) = -89.66470929
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10232
total energy-change (2. order) :-0.3287851E+03 (-0.3072858E+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 -0.000355 electrons x Angstroem
Tr[quadrupol] -14373.004930
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.010880 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66321765
Ewald energy TEWEN = 356575.49761026
-Hartree energ DENC = -407002.36288641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.80263612
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00485762
eigenvalues EBANDS = -2236.85860222
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -418.45060996 eV
energy without entropy = -418.45546758 energy(sigma->0) = -418.45222917
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10832
total energy-change (2. order) :-0.8704600E+01 (-0.8610356E+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 -0.000355 electrons x Angstroem
Tr[quadrupol] -14373.004930
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.010880 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66321765
Ewald energy TEWEN = 356575.49761026
-Hartree energ DENC = -407002.36288641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.80263612
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00688982
eigenvalues EBANDS = -2245.56523465
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.15521020 eV
energy without entropy = -427.16210002 energy(sigma->0) = -427.15750681
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11360
total energy-change (2. order) :-0.3127311E+00 (-0.3119487E+00)
number of electron 674.0000010 magnetization 69.8526629
augmentation part 188.7101499 magnetization 54.0022520
DIPCOR: dipole corrections for dipol
direction 3 min pos 233,
dipolmoment 0.000000 0.000000 -0.000355 electrons x Angstroem
Tr[quadrupol] -14373.004930
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.010880 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11256E+02 rms(broyden)= 0.11256E+02
rms(prec ) = 0.11324E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66321765
Ewald energy TEWEN = 356575.49761026
-Hartree energ DENC = -407002.36288641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.80263612
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00697745
eigenvalues EBANDS = -2245.87805340
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.46794131 eV
energy without entropy = -427.47491877 energy(sigma->0) = -427.47026713
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9690
total energy-change (2. order) : 0.4732680E+02 (-0.1091446E+02)
number of electron 674.0000011 magnetization 67.0350757
augmentation part 199.9651690 magnetization 51.0362240
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.861542 electrons x Angstroem
Tr[quadrupol] -14361.675994
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.021715 eV
added-field ion interaction 4.406966 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79861E+01 rms(broyden)= 0.79847E+01
rms(prec ) = 0.86779E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9241
0.9241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.03758860
Ewald energy TEWEN = 356575.49761026
-Hartree energ DENC = -406228.95123887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 381.80899832
PAW double counting = 53086.74064961 -51379.19531078
entropy T*S EENTRO = -0.00902067
eigenvalues EBANDS = -2893.02104942
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.14113964 eV
energy without entropy = -380.13211897 energy(sigma->0) = -380.13813275
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12462
total energy-change (2. order) :-0.6741397E+03 (-0.7745992E+02)
number of electron 674.0000009 magnetization 65.3687123
augmentation part 178.3321555 magnetization 50.9724718
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -8.699125 electrons x Angstroem
Tr[quadrupol] -14368.646213
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -2.213909 eV
added-field ion interaction -381.913199 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17003E+02 rms(broyden)= 0.17002E+02
rms(prec ) = 0.23234E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6135
1.0901 0.1370
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 969.52523008
Ewald energy TEWEN = 356575.49761026
-Hartree energ DENC = -407108.05010864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.80997104
PAW double counting = 57887.27009910 -56212.16633351
entropy T*S EENTRO = -0.02468212
eigenvalues EBANDS = -2257.09324310
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1054.28082357 eV
energy without entropy = -1054.25614145 energy(sigma->0) = -1054.27259620
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9898
total energy-change (2. order) : 0.5349594E+03 (-0.1401212E+02)
number of electron 674.0000011 magnetization 62.4628304
augmentation part 193.5233906 magnetization 49.4635301
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 1.399709 electrons x Angstroem
Tr[quadrupol] -14373.627986
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.057317 eV
added-field ion interaction 48.922019 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10101E+02 rms(broyden)= 0.10101E+02
rms(prec ) = 0.11369E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6442
1.4521 0.3064 0.1741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1402.51703987
Ewald energy TEWEN = 356575.49761026
-Hartree energ DENC = -406839.07535606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.00635863
PAW double counting = 60441.52774828 -58793.09043811
entropy T*S EENTRO = -0.01248703
eigenvalues EBANDS = -2397.64255228
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -519.32144313 eV
energy without entropy = -519.30895610 energy(sigma->0) = -519.31728079
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10161
total energy-change (2. order) : 0.7896177E+02 (-0.8579008E+01)
number of electron 674.0000011 magnetization 59.8762870
augmentation part 199.0916660 magnetization 46.4852192
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.946480 electrons x Angstroem
Tr[quadrupol] -14347.465563
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.026208 eV
added-field ion interaction -41.552816 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71721E+01 rms(broyden)= 0.71719E+01
rms(prec ) = 0.99591E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7311
1.7807 0.6380 0.3806 0.1253
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1312.07331347
Ewald energy TEWEN = 356575.49761026
-Hartree energ DENC = -406036.98126100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.36110890
PAW double counting = 64085.25972873 -62468.91940106
entropy T*S EENTRO = 0.00242522
eigenvalues EBANDS = -3003.60383397
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -440.35967613 eV
energy without entropy = -440.36210135 energy(sigma->0) = -440.36048454
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10354
total energy-change (2. order) : 0.5800634E+02 (-0.4562974E+01)
number of electron 674.0000011 magnetization 57.9339044
augmentation part 199.5800702 magnetization 44.8952941
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -3.190407 electrons x Angstroem
Tr[quadrupol] -14389.246390
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.297783 eV
added-field ion interaction -159.104793 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41124E+01 rms(broyden)= 0.41123E+01
rms(prec ) = 0.60509E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6957
1.7258 0.6445 0.6445 0.3346 0.1292
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1194.24976088
Ewald energy TEWEN = 356575.49761026
-Hartree energ DENC = -406983.39873739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.82698528
PAW double counting = 65031.16437298 -63408.80321569
entropy T*S EENTRO = 0.00618841
eigenvalues EBANDS = -1888.84693786
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.35333983 eV
energy without entropy = -382.35952823 energy(sigma->0) = -382.35540263
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10416
total energy-change (2. order) : 0.1360930E+02 (-0.1997847E+01)
number of electron 674.0000011 magnetization 56.2112523
augmentation part 200.9531587 magnetization 40.9309375
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -1.807779 electrons x Angstroem
Tr[quadrupol] -14400.967062
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.095609 eV
added-field ion interaction -100.940982 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43541E+01 rms(broyden)= 0.43537E+01
rms(prec ) = 0.55452E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7182
2.1929 0.6814 0.5110 0.5110 0.1295 0.2832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1252.61574630
Ewald energy TEWEN = 356575.49761026
-Hartree energ DENC = -407114.90053359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 383.12666135
PAW double counting = 65307.70201993 -63684.35103425
entropy T*S EENTRO = -0.02205355
eigenvalues EBANDS = -1807.36308572
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -368.74403595 eV
energy without entropy = -368.72198240 energy(sigma->0) = -368.73668477
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10058
total energy-change (2. order) : 0.1049084E+02 (-0.7658774E+00)
number of electron 674.0000011 magnetization 55.1865763
augmentation part 201.0590616 magnetization 40.5154982
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.959035 electrons x Angstroem
Tr[quadrupol] -14392.765564
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.026908 eV
added-field ion interaction -47.826835 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22426E+01 rms(broyden)= 0.22425E+01
rms(prec ) = 0.26083E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6751
2.0933 0.6150 0.6150 0.4911 0.4911 0.1294 0.2909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1305.79859448
Ewald energy TEWEN = 356575.49761026
-Hartree energ DENC = -406942.83665967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 380.65260669
PAW double counting = 66453.18848308 -64840.53352788
entropy T*S EENTRO = -0.00919821
eigenvalues EBANDS = -2008.96174192
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -358.25319985 eV
energy without entropy = -358.24400165 energy(sigma->0) = -358.25013378
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10341
total energy-change (2. order) :-0.1168567E+01 (-0.2502050E+00)
number of electron 674.0000011 magnetization 54.4616778
augmentation part 201.4949573 magnetization 38.4460811
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.205252 electrons x Angstroem
Tr[quadrupol] -14385.406593
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001232 eV
added-field ion interaction -8.398683 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19850E+01 rms(broyden)= 0.19836E+01
rms(prec ) = 0.24112E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6247
2.0568 0.6474 0.6474 0.4858 0.4858 0.3273 0.1295 0.2180
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.25242237
Ewald energy TEWEN = 356575.49761026
-Hartree energ DENC = -406772.24064029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 379.83041713
PAW double counting = 66113.38482760 -64498.61884056
entropy T*S EENTRO = -0.00234625
eigenvalues EBANDS = -2221.47585075
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -359.42176718 eV
energy without entropy = -359.41942093 energy(sigma->0) = -359.42098510
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10174
total energy-change (2. order) :-0.1714120E+01 (-0.1333399E+00)
number of electron 674.0000011 magnetization 51.3597561
augmentation part 201.1374701 magnetization 35.2510499
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.069149 electrons x Angstroem
Tr[quadrupol] -14383.039074
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000140 eV
added-field ion interaction -2.416855 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16800E+01 rms(broyden)= 0.16788E+01
rms(prec ) = 0.20533E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6841
2.0534 0.8783 0.8783 0.5953 0.5953 0.5375 0.1294 0.2751 0.2142
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.23534279
Ewald energy TEWEN = 356575.49761026
-Hartree energ DENC = -406734.94344017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.89270429
PAW double counting = 66000.82641202 -64384.77465348
entropy T*S EENTRO = -0.00591383
eigenvalues EBANDS = -2265.81458243
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -361.13588724 eV
energy without entropy = -361.12997342 energy(sigma->0) = -361.13391597
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12193
total energy-change (2. order) :-0.1001613E+02 (-0.4885440E+00)
number of electron 674.0000011 magnetization 49.4743445
augmentation part 201.1281703 magnetization 34.0422851
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.752712 electrons x Angstroem
Tr[quadrupol] -14368.870696
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016576 eV
added-field ion interaction 44.275045 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13153E+01 rms(broyden)= 0.13152E+01
rms(prec ) = 0.14077E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7002
2.1350 1.1100 1.1100 0.5818 0.5818 0.5197 0.1294 0.3441 0.2830 0.2075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1397.91080681
Ewald energy TEWEN = 356575.49761026
-Hartree energ DENC = -406464.41668611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.61674374
PAW double counting = 65960.81140288 -64344.55306082
entropy T*S EENTRO = -0.00278522
eigenvalues EBANDS = -2584.96668245
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.15201761 eV
energy without entropy = -371.14923239 energy(sigma->0) = -371.15108921
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10607
total energy-change (2. order) :-0.3898433E+01 (-0.1387025E+00)
number of electron 674.0000011 magnetization 48.0096551
augmentation part 201.3188801 magnetization 32.6818390
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.960277 electrons x Angstroem
Tr[quadrupol] -14363.957381
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.026977 eV
added-field ion interaction 65.079455 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15924E+01 rms(broyden)= 0.15912E+01
rms(prec ) = 0.18982E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6873
2.2474 1.1463 1.1463 0.6101 0.6101 0.5909 0.1294 0.3408 0.2679 0.2679
0.2034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1418.70481550
Ewald energy TEWEN = 356575.49761026
-Hartree energ DENC = -406370.20571523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.69850933
PAW double counting = 65999.03394931 -64382.51961868
entropy T*S EENTRO = -0.01755099
eigenvalues EBANDS = -2702.19308315
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.05045034 eV
energy without entropy = -375.03289935 energy(sigma->0) = -375.04460001
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10282
total energy-change (2. order) :-0.2012166E+01 (-0.6688300E-01)
number of electron 674.0000011 magnetization 46.6925977
augmentation part 200.8638449 magnetization 31.6608133
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.834303 electrons x Angstroem
Tr[quadrupol] -14364.477208
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.020364 eV
added-field ion interaction 56.541999 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15409E+01 rms(broyden)= 0.15401E+01
rms(prec ) = 0.19393E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6942
2.2674 1.2108 1.2108 0.7064 0.7064 0.5006 0.4498 0.4498 0.1294 0.2862
0.2061 0.2061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1410.17397316
Ewald energy TEWEN = 356575.49761026
-Hartree energ DENC = -406409.63142251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.61635978
PAW double counting = 66078.00472123 -64460.72941438
entropy T*S EENTRO = -0.00398283
eigenvalues EBANDS = -2655.94109422
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.06261620 eV
energy without entropy = -377.05863338 energy(sigma->0) = -377.06128859
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10749
total energy-change (2. order) :-0.1501636E+01 (-0.7259573E-01)
number of electron 674.0000011 magnetization 44.1104432
augmentation part 200.6346262 magnetization 29.2121633
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.772509 electrons x Angstroem
Tr[quadrupol] -14365.705142
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017459 eV
added-field ion interaction 52.354131 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12651E+01 rms(broyden)= 0.12651E+01
rms(prec ) = 0.16035E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7217
2.1684 1.4412 1.4412 0.8077 0.8077 0.5123 0.5123 0.5240 0.1294 0.2874
0.2779 0.2779 0.1950
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1405.98900942
Ewald energy TEWEN = 356575.49761026
-Hartree energ DENC = -406450.65771784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.52339665
PAW double counting = 66052.24584968 -64433.77104946
entropy T*S EENTRO = -0.00677815
eigenvalues EBANDS = -2612.33520568
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.56425181 eV
energy without entropy = -378.55747366 energy(sigma->0) = -378.56199243
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11927
total energy-change (2. order) :-0.4405379E+01 (-0.1495650E+00)
number of electron 674.0000011 magnetization 41.5509315
augmentation part 200.4813873 magnetization 27.7228661
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.719804 electrons x Angstroem
Tr[quadrupol] -14366.205756
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015158 eV
added-field ion interaction 48.782245 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10084E+01 rms(broyden)= 0.10084E+01
rms(prec ) = 0.12334E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7359
2.4268 1.7654 1.2918 0.8357 0.8357 0.6528 0.5155 0.5155 0.1294 0.3134
0.3134 0.2927 0.2189 0.1957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1402.41942474
Ewald energy TEWEN = 356575.49761026
-Hartree energ DENC = -406472.82930576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.31041689
PAW double counting = 65934.06542236 -64313.98697014
entropy T*S EENTRO = -0.00764418
eigenvalues EBANDS = -2589.38921862
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.96963113 eV
energy without entropy = -382.96198695 energy(sigma->0) = -382.96708307
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11376
total energy-change (2. order) :-0.4163791E+01 (-0.8891375E-01)
number of electron 674.0000011 magnetization 39.2416803
augmentation part 200.5006987 magnetization 26.0830071
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.782135 electrons x Angstroem
Tr[quadrupol] -14365.080926
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017897 eV
added-field ion interaction 48.339334 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84961E+00 rms(broyden)= 0.84942E+00
rms(prec ) = 0.10646E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7509
2.6706 2.0009 0.9189 0.9189 0.9146 0.8517 0.5426 0.5426 0.3839 0.3839
0.1294 0.3194 0.2746 0.2169 0.1941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1401.97377525
Ewald energy TEWEN = 356575.49761026
-Hartree energ DENC = -406460.43571244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.04852074
PAW double counting = 65869.90524225 -64249.43769445
entropy T*S EENTRO = -0.01844963
eigenvalues EBANDS = -2602.61734743
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.13342214 eV
energy without entropy = -387.11497251 energy(sigma->0) = -387.12727227
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11381
total energy-change (2. order) :-0.2846589E+01 (-0.6995780E-01)
number of electron 674.0000011 magnetization 37.0920213
augmentation part 200.5911646 magnetization 24.9234112
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.811852 electrons x Angstroem
Tr[quadrupol] -14364.368945
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019282 eV
added-field ion interaction 47.753676 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10074E+01 rms(broyden)= 0.10072E+01
rms(prec ) = 0.12330E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7636
2.8903 2.1222 1.0429 1.0429 0.8299 0.8299 0.5767 0.5767 0.4612 0.4612
0.1294 0.3194 0.2647 0.2647 0.2116 0.1941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1401.38673086
Ewald energy TEWEN = 356575.49761026
-Hartree energ DENC = -406446.63117980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.15396235
PAW double counting = 65751.50028932 -64130.71695785
entropy T*S EENTRO = -0.01066298
eigenvalues EBANDS = -2617.11043691
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.98001143 eV
energy without entropy = -389.96934845 energy(sigma->0) = -389.97645710
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11277
total energy-change (2. order) :-0.1609673E+01 (-0.4886755E-01)
number of electron 674.0000011 magnetization 34.5795973
augmentation part 200.4799169 magnetization 23.2185452
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.716209 electrons x Angstroem
Tr[quadrupol] -14364.588288
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015007 eV
added-field ion interaction 42.127862 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10232E+01 rms(broyden)= 0.10230E+01
rms(prec ) = 0.13335E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7848
3.0583 2.3629 1.2382 1.2382 0.7332 0.7332 0.6163 0.6163 0.5271 0.5271
0.1294 0.3153 0.3153 0.3045 0.1944 0.2214 0.2106
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1395.76519318
Ewald energy TEWEN = 356575.49761026
-Hartree energ DENC = -406456.24273232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.34771477
PAW double counting = 65673.96092596 -64052.75902673
entropy T*S EENTRO = -0.01143950
eigenvalues EBANDS = -2603.09856305
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.58968412 eV
energy without entropy = -391.57824462 energy(sigma->0) = -391.58587095
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11863
total energy-change (2. order) :-0.1820946E+01 (-0.5506587E-01)
number of electron 674.0000011 magnetization 29.1274096
augmentation part 200.4023155 magnetization 18.6696101
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.593719 electrons x Angstroem
Tr[quadrupol] -14366.139718
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010313 eV
added-field ion interaction 34.922934 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85481E+00 rms(broyden)= 0.85480E+00
rms(prec ) = 0.10957E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8501
4.1262 2.3185 1.4202 1.4202 0.7692 0.7692 0.7055 0.7055 0.5246 0.5246
0.1294 0.3476 0.3476 0.3044 0.2713 0.2224 0.1944 0.2017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1388.56495955
Ewald energy TEWEN = 356575.49761026
-Hartree energ DENC = -406486.87002671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.01121645
PAW double counting = 65565.55847684 -63943.53807250
entropy T*S EENTRO = -0.01829138
eigenvalues EBANDS = -2566.56713597
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.41063015 eV
energy without entropy = -393.39233877 energy(sigma->0) = -393.40453303
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13450
total energy-change (2. order) :-0.3779047E+01 (-0.1804109E+00)
number of electron 674.0000011 magnetization 25.9604239
augmentation part 200.3286812 magnetization 17.6392275
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.380571 electrons x Angstroem
Tr[quadrupol] -14369.594710
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004237 eV
added-field ion interaction 20.114448 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70603E+00 rms(broyden)= 0.70573E+00
rms(prec ) = 0.79592E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8930
5.0199 2.2801 1.5816 1.5816 0.7997 0.7997 0.7373 0.7373 0.5256 0.5256
0.3943 0.3943 0.1294 0.3280 0.2742 0.2465 0.2201 0.1957 0.1957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.76254871
Ewald energy TEWEN = 356575.49761026
-Hartree energ DENC = -406550.04995183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.01611533
PAW double counting = 65436.98471693 -63814.22876313
entropy T*S EENTRO = -0.02163638
eigenvalues EBANDS = -2490.10095047
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.18967727 eV
energy without entropy = -397.16804089 energy(sigma->0) = -397.18246514
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12041
total energy-change (2. order) :-0.2224986E+01 (-0.5636056E-01)
number of electron 674.0000011 magnetization 24.8971458
augmentation part 200.0918732 magnetization 18.3902747
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.173281 electrons x Angstroem
Tr[quadrupol] -14371.910983
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000878 eV
added-field ion interaction 8.641475 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61631E+00 rms(broyden)= 0.61514E+00
rms(prec ) = 0.71509E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8540
5.0360 2.2780 1.5989 1.5989 0.7999 0.7999 0.7454 0.7454 0.5256 0.5256
0.3932 0.3932 0.1294 0.3273 0.2719 0.2486 0.2189 0.1956 0.1956 0.0518
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.29293388
Ewald energy TEWEN = 356575.49761026
-Hartree energ DENC = -406590.68563555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.21433565
PAW double counting = 65400.91542696 -63778.02710826
entropy T*S EENTRO = -0.02256467
eigenvalues EBANDS = -2438.55029462
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.41466303 eV
energy without entropy = -399.39209836 energy(sigma->0) = -399.40714147
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10674
total energy-change (2. order) :-0.7536139E+00 (-0.7629072E-02)
number of electron 674.0000011 magnetization 24.5675472
augmentation part 200.0943610 magnetization 18.5422225
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.117182 electrons x Angstroem
Tr[quadrupol] -14372.369235
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000402 eV
added-field ion interaction 5.494231 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62435E+00 rms(broyden)= 0.62430E+00
rms(prec ) = 0.73779E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8228
5.0236 2.2746 1.5909 1.5909 0.8005 0.8005 0.7441 0.7441 0.5258 0.5258
0.3950 0.3950 0.3291 0.1294 0.2710 0.2524 0.2189 0.1958 0.1958 0.1482
0.1264
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.14616663
Ewald energy TEWEN = 356575.49761026
-Hartree energ DENC = -406594.95662097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.55028471
PAW double counting = 65387.53838090 -63764.71931300
entropy T*S EENTRO = -0.02036729
eigenvalues EBANDS = -2431.15505151
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.16827696 eV
energy without entropy = -400.14790967 energy(sigma->0) = -400.16148786
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10579
total energy-change (2. order) :-0.4621518E-01 (-0.1654381E-02)
number of electron 674.0000011 magnetization 24.0325177
augmentation part 200.1045796 magnetization 18.1518178
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.106737 electrons x Angstroem
Tr[quadrupol] -14372.495492
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000333 eV
added-field ion interaction 5.004462 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62917E+00 rms(broyden)= 0.62917E+00
rms(prec ) = 0.74438E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8175
5.0784 2.2949 1.6059 1.6059 0.7976 0.7976 0.7346 0.7346 0.5251 0.5251
0.3629 0.3629 0.3970 0.3970 0.1294 0.3304 0.2730 0.2545 0.2201 0.1949
0.1977 0.1658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.65646634
Ewald energy TEWEN = 356575.49761026
-Hartree energ DENC = -406595.25365371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.52007354
PAW double counting = 65381.40430788 -63758.60152698
entropy T*S EENTRO = -0.01971694
eigenvalues EBANDS = -2430.36868585
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.21449215 eV
energy without entropy = -400.19477520 energy(sigma->0) = -400.20791983
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10748
total energy-change (2. order) :-0.1347685E+00 (-0.1422462E-02)
number of electron 674.0000011 magnetization 23.4910129
augmentation part 200.1046387 magnetization 17.8600155
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.087309 electrons x Angstroem
Tr[quadrupol] -14372.771239
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000223 eV
added-field ion interaction 4.093574 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62917E+00 rms(broyden)= 0.62917E+00
rms(prec ) = 0.74188E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8273
5.1273 2.3069 1.6142 1.6142 0.7363 0.7363 0.7941 0.7941 0.7274 0.7274
0.5265 0.5265 0.3966 0.3966 0.3363 0.1294 0.2628 0.2628 0.2182 0.2182
0.1954 0.2011 0.1805
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.74568920
Ewald energy TEWEN = 356575.49761026
-Hartree energ DENC = -406597.64098207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.40752498
PAW double counting = 65368.54797301 -63745.72126914
entropy T*S EENTRO = -0.01872806
eigenvalues EBANDS = -2427.11771211
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.34926062 eV
energy without entropy = -400.33053256 energy(sigma->0) = -400.34301793
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10898
total energy-change (2. order) :-0.1685166E+00 (-0.1015136E-02)
number of electron 674.0000011 magnetization 24.6170128
augmentation part 200.0982173 magnetization 19.2646518
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.067559 electrons x Angstroem
Tr[quadrupol] -14373.067409
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000134 eV
added-field ion interaction 3.167562 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63060E+00 rms(broyden)= 0.63060E+00
rms(prec ) = 0.74181E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8520
5.1428 2.3086 1.5113 1.6121 1.6121 0.7987 0.7987 0.7203 0.7203 0.6504
0.6504 0.5266 0.5266 0.3929 0.3929 0.3587 0.1294 0.2805 0.2805 0.2451
0.2230 0.1953 0.1978 0.1739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.81976615
Ewald energy TEWEN = 356575.49761026
-Hartree energ DENC = -406600.49734802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.25354854
PAW double counting = 65359.69425453 -63736.86608298
entropy T*S EENTRO = -0.01731533
eigenvalues EBANDS = -2423.35284364
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.51777718 eV
energy without entropy = -400.50046185 energy(sigma->0) = -400.51200540
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11456
total energy-change (2. order) : 0.3587541E+00 (-0.1954030E-02)
number of electron 674.0000011 magnetization 26.2899546
augmentation part 200.1065969 magnetization 20.3411915
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.094998 electrons x Angstroem
Tr[quadrupol] -14372.638767
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000264 eV
added-field ion interaction 4.454104 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62860E+00 rms(broyden)= 0.62860E+00
rms(prec ) = 0.73915E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9111
5.1354 3.2244 2.3519 1.6291 1.6291 0.8696 0.8696 0.7544 0.7544 0.6917
0.6917 0.5297 0.5297 0.4263 0.3686 0.3686 0.1294 0.2865 0.2865 0.2489
0.2252 0.2128 0.1960 0.1960 0.1722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.10617765
Ewald energy TEWEN = 356575.49761026
-Hartree energ DENC = -406598.28726873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.62971383
PAW double counting = 65372.01187556 -63749.15091300
entropy T*S EENTRO = -0.02009540
eigenvalues EBANDS = -2426.89675659
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.15902310 eV
energy without entropy = -400.13892770 energy(sigma->0) = -400.15232464
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12274
total energy-change (2. order) : 0.3187308E+00 (-0.3032518E-02)
number of electron 674.0000011 magnetization 28.8343711
augmentation part 200.1018259 magnetization 21.9617825
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.113267 electrons x Angstroem
Tr[quadrupol] -14372.291098
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000375 eV
added-field ion interaction 5.310672 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60002E+00 rms(broyden)= 0.60001E+00
rms(prec ) = 0.70424E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0076
5.7132 5.2003 2.4676 1.6814 1.6814 0.9737 0.9737 0.8128 0.8128 0.6744
0.6744 0.5308 0.5308 0.4352 0.3654 0.3654 0.3619 0.1294 0.3094 0.2808
0.2457 0.2221 0.1972 0.1955 0.1735 0.1899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.96263406
Ewald energy TEWEN = 356575.49761026
-Hartree energ DENC = -406599.70547083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.02123984
PAW double counting = 65382.35093045 -63759.40256793
entropy T*S EENTRO = -0.02226372
eigenvalues EBANDS = -2426.49303780
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.84029235 eV
energy without entropy = -399.81802863 energy(sigma->0) = -399.83287111
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13731
total energy-change (2. order) : 0.1967349E+00 (-0.4806034E-02)
number of electron 674.0000011 magnetization 32.0456426
augmentation part 200.0997436 magnetization 23.8073987
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.107436 electrons x Angstroem
Tr[quadrupol] -14372.192410
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000338 eV
added-field ion interaction 5.037270 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55253E+00 rms(broyden)= 0.55252E+00
rms(prec ) = 0.63526E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0959
8.2361 5.3131 2.5475 1.7098 1.7098 1.0717 1.0717 0.8118 0.8118 0.6933
0.6933 0.5309 0.5309 0.4237 0.4237 0.4018 0.4018 0.1294 0.3145 0.2746
0.2746 0.2500 0.2223 0.1953 0.1977 0.1768 0.1712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.68926962
Ewald energy TEWEN = 356575.49761026
-Hartree energ DENC = -406607.03385218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.44176177
PAW double counting = 65387.84025942 -63764.75805187
entropy T*S EENTRO = -0.01564491
eigenvalues EBANDS = -2419.25554288
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.64355746 eV
energy without entropy = -399.62791255 energy(sigma->0) = -399.63834249
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14526
total energy-change (2. order) : 0.2820481E-01 (-0.6741020E-02)
number of electron 674.0000011 magnetization 28.1778057
augmentation part 200.1224043 magnetization 18.6977217
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.092132 electrons x Angstroem
Tr[quadrupol] -14372.197793
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000248 eV
added-field ion interaction 4.319699 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57854E+00 rms(broyden)= 0.57854E+00
rms(prec ) = 0.62985E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0016
5.6992 5.7646 2.5025 1.7238 1.7238 1.0336 1.0336 0.8145 0.8145 0.6288
0.6754 0.6754 0.5317 0.5317 0.4660 0.4660 0.3789 0.3789 0.1294 0.3087
0.2808 0.2717 0.2477 0.2223 0.1954 0.1976 0.1719 0.1768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.97178861
Ewald energy TEWEN = 356575.49761026
-Hartree energ DENC = -406613.03274511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.82191206
PAW double counting = 65406.56987328 -63783.56683311
entropy T*S EENTRO = -0.01516746
eigenvalues EBANDS = -2412.81242450
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.61535265 eV
energy without entropy = -399.60018520 energy(sigma->0) = -399.61029683
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13992
total energy-change (2. order) :-0.6575950E+00 (-0.6315210E-02)
number of electron 674.0000011 magnetization 18.0719730
augmentation part 200.1604825 magnetization 9.8190546
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.137050 electrons x Angstroem
Tr[quadrupol] -14373.234531
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000549 eV
added-field ion interaction 10.923692 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50734E+00 rms(broyden)= 0.50717E+00
rms(prec ) = 0.52693E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0484
7.0029 3.5655 3.5655 2.3613 1.7269 1.7269 1.0208 1.0208 0.8199 0.8199
0.6695 0.6695 0.5313 0.5313 0.5593 0.5593 0.3756 0.3756 0.1294 0.3211
0.3010 0.2860 0.2573 0.2436 0.2223 0.1954 0.1976 0.1723 0.1766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.57548051
Ewald energy TEWEN = 356575.49761026
-Hartree energ DENC = -406619.94076798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.93496961
PAW double counting = 65355.96926955 -63732.74350901
entropy T*S EENTRO = -0.01545606
eigenvalues EBANDS = -2412.50117788
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.27294768 eV
energy without entropy = -400.25749163 energy(sigma->0) = -400.26779566
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16814
total energy-change (2. order) :-0.1368284E+01 (-0.5471517E-01)
number of electron 674.0000011 magnetization 8.8690690
augmentation part 200.0067394 magnetization 5.5074981
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.198706 electrons x Angstroem
Tr[quadrupol] -14376.385892
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001155 eV
added-field ion interaction -8.723702 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59609E+00 rms(broyden)= 0.59588E+00
rms(prec ) = 0.64089E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1285
8.1290 4.6420 4.6420 2.3233 1.6624 1.6624 1.0464 1.0464 0.8204 0.8204
0.6548 0.6548 0.5315 0.5315 0.5706 0.5706 0.3852 0.3852 0.3594 0.1294
0.2926 0.2926 0.2680 0.2440 0.2243 0.2251 0.1954 0.1976 0.1722 0.1766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.92748104
Ewald energy TEWEN = 356575.49761026
-Hartree energ DENC = -406654.69191244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.52653429
PAW double counting = 65280.78323790 -63657.49095773
entropy T*S EENTRO = -0.01125735
eigenvalues EBANDS = -2358.13260071
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.64123142 eV
energy without entropy = -401.62997407 energy(sigma->0) = -401.63747897
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16125
total energy-change (2. order) :-0.1028589E+01 (-0.2390393E-01)
number of electron 674.0000011 magnetization 2.2375260
augmentation part 199.9910545 magnetization 0.8462460
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.302582 electrons x Angstroem
Tr[quadrupol] -14378.497610
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002679 eV
added-field ion interaction -3.353364 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43660E+00 rms(broyden)= 0.43656E+00
rms(prec ) = 0.48518E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1644
9.7222 4.8486 4.8486 2.2495 1.6247 1.6247 1.0136 1.0136 0.8215 0.8215
0.6876 0.6876 0.5317 0.5317 0.5956 0.5186 0.5186 0.1294 0.3406 0.3406
0.2974 0.2974 0.2899 0.2691 0.2691 0.2392 0.2226 0.1954 0.1976 0.1765
0.1722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.29629502
Ewald energy TEWEN = 356575.49761026
-Hartree energ DENC = -406666.48534316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.43037813
PAW double counting = 65214.04408178 -63590.75469542
entropy T*S EENTRO = 0.01239459
eigenvalues EBANDS = -2351.66117524
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.66982072 eV
energy without entropy = -402.68221532 energy(sigma->0) = -402.67395225
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16002
total energy-change (2. order) :-0.1198238E+00 (-0.1968002E-01)
number of electron 674.0000011 magnetization 2.4558903
augmentation part 200.0563202 magnetization 2.4458687
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.233496 electrons x Angstroem
Tr[quadrupol] -14380.086428
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001595 eV
added-field ion interaction 3.682293 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46372E+00 rms(broyden)= 0.46371E+00
rms(prec ) = 0.47886E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1444
10.3551 4.5007 4.5007 2.1716 1.6741 1.6741 0.9695 0.9695 0.8210 0.8210
0.7969 0.7969 0.6470 0.5312 0.5312 0.5077 0.5077 0.3793 0.3793 0.3505
0.3505 0.1294 0.3083 0.2786 0.2646 0.2430 0.2224 0.1950 0.1969 0.1969
0.1722 0.1766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.33303585
Ewald energy TEWEN = 356575.49761026
-Hartree energ DENC = -406663.37187261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.18055864
PAW double counting = 65198.18694074 -63575.27291711
entropy T*S EENTRO = 0.00613818
eigenvalues EBANDS = -2361.29977173
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.78964448 eV
energy without entropy = -402.79578266 energy(sigma->0) = -402.79169054
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14886
total energy-change (2. order) :-0.3229051E+00 (-0.8538630E-02)
number of electron 674.0000011 magnetization 2.1858136
augmentation part 200.1637659 magnetization 2.2952387
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.282050 electrons x Angstroem
Tr[quadrupol] -14379.784557
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002327 eV
added-field ion interaction -11.541164 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38768E+00 rms(broyden)= 0.38764E+00
rms(prec ) = 0.41401E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2107
12.9002 4.1338 4.1338 1.9535 1.9535 1.9411 1.2135 1.2135 0.8219 0.8219
0.8831 0.8831 0.5324 0.5324 0.5537 0.5537 0.5711 0.5711 0.3774 0.3774
0.3881 0.1294 0.3011 0.3011 0.2762 0.2536 0.2427 0.2225 0.1975 0.1954
0.1722 0.1767 0.1749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.10884660
Ewald energy TEWEN = 356575.49761026
-Hartree energ DENC = -406649.24542434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.79880597
PAW double counting = 65251.53008689 -63629.35513712
entropy T*S EENTRO = 0.00559759
eigenvalues EBANDS = -2359.40356870
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.11254953 eV
energy without entropy = -403.11814713 energy(sigma->0) = -403.11441540
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15677
total energy-change (2. order) :-0.5087209E+00 (-0.1363852E-01)
number of electron 674.0000011 magnetization 2.3082549
augmentation part 200.7031743 magnetization 2.5651868
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.241066 electrons x Angstroem
Tr[quadrupol] -14380.317707
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001700 eV
added-field ion interaction -15.618156 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90362E+00 rms(broyden)= 0.89980E+00
rms(prec ) = 0.10491E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1755
12.8893 4.1309 4.1309 1.9662 1.9662 1.9225 1.2157 1.2157 0.8219 0.8219
0.8865 0.8865 0.5324 0.5324 0.5545 0.5545 0.5689 0.5689 0.3773 0.3773
0.3878 0.1294 0.0140 0.3011 0.3011 0.2763 0.2535 0.2429 0.2225 0.1954
0.1975 0.1722 0.1767 0.1751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.03248148
Ewald energy TEWEN = 356575.49761026
-Hartree energ DENC = -406635.77788517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.34560241
PAW double counting = 65312.87853219 -63691.76537342
entropy T*S EENTRO = -0.01254516
eigenvalues EBANDS = -2367.77032633
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.62127043 eV
energy without entropy = -403.60872527 energy(sigma->0) = -403.61708871
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11711
total energy-change (2. order) : 0.1180984E+01 (-0.1643348E-02)
number of electron 674.0000011 magnetization 1.9332268
augmentation part 200.5422374 magnetization 1.9265964
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.237018 electrons x Angstroem
Tr[quadrupol] -14380.274807
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001644 eV
added-field ion interaction -18.184613 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66018E+00 rms(broyden)= 0.65992E+00
rms(prec ) = 0.78822E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2570
16.0866 4.0457 4.0457 2.1980 2.1980 1.8290 1.2687 1.2687 0.9198 0.9198
0.8206 0.8206 0.6437 0.5661 0.5661 0.5287 0.5287 0.5370 0.4286 0.3805
0.3805 0.1294 0.3104 0.3104 0.2968 0.2619 0.2599 0.2345 0.2230 0.1976
0.1954 0.0723 0.1764 0.1719 0.1733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.46608085
Ewald energy TEWEN = 356575.49761026
-Hartree energ DENC = -406638.63741158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.40854633
PAW double counting = 65328.74113325 -63707.75726897
entropy T*S EENTRO = -0.01018735
eigenvalues EBANDS = -2362.09942235
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.44028624 eV
energy without entropy = -402.43009889 energy(sigma->0) = -402.43689046
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13902
total energy-change (2. order) :-0.6499765E+00 (-0.4338745E-02)
number of electron 674.0000011 magnetization 3.1155350
augmentation part 200.5171551 magnetization 2.7307150
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.290037 electrons x Angstroem
Tr[quadrupol] -14380.517431
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002461 eV
added-field ion interaction -23.983072 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61542E+00 rms(broyden)= 0.61478E+00
rms(prec ) = 0.69933E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2608
16.5821 4.1784 4.1784 2.2203 2.2203 1.8096 1.3160 1.3160 0.9125 0.9125
0.8163 0.8163 0.6097 0.6097 0.5276 0.5276 0.5794 0.5794 0.4598 0.4598
0.3575 0.3575 0.1294 0.3361 0.3014 0.3014 0.2751 0.2463 0.2463 0.2224
0.1954 0.1976 0.0725 0.1766 0.1724 0.1707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.66680438
Ewald energy TEWEN = 356575.49761026
-Hartree energ DENC = -406637.16255949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.64155972
PAW double counting = 65370.33046232 -63749.81215904
entropy T*S EENTRO = -0.00063163
eigenvalues EBANDS = -2357.20198254
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.09026272 eV
energy without entropy = -403.08963109 energy(sigma->0) = -403.09005218
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13658
total energy-change (2. order) :-0.7237119E+00 (-0.4067764E-02)
number of electron 674.0000011 magnetization 2.4164702
augmentation part 200.3067676 magnetization 2.1346539
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.329742 electrons x Angstroem
Tr[quadrupol] -14380.513114
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003181 eV
added-field ion interaction -28.250081 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29146E+00 rms(broyden)= 0.28816E+00
rms(prec ) = 0.36050E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3019
19.0269 4.0851 4.0851 2.2167 2.2167 1.6965 1.2841 1.2841 1.0358 1.0358
0.8086 0.8086 0.6918 0.6918 0.5761 0.5761 0.5294 0.5294 0.4699 0.4699
0.3967 0.3529 0.3529 0.1294 0.3024 0.3024 0.2813 0.2583 0.2406 0.2222
0.2285 0.1954 0.1976 0.0725 0.1766 0.1725 0.1712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.39907564
Ewald energy TEWEN = 356575.49761026
-Hartree energ DENC = -406643.03616947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.84117794
PAW double counting = 65404.67113026 -63784.28627351
entropy T*S EENTRO = -0.00014461
eigenvalues EBANDS = -2346.85101440
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.81397457 eV
energy without entropy = -403.81382996 energy(sigma->0) = -403.81392637
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13543
total energy-change (2. order) :-0.8099399E+00 (-0.3397573E-02)
number of electron 674.0000011 magnetization 1.1540917
augmentation part 200.2797432 magnetization 1.1361524
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.376953 electrons x Angstroem
Tr[quadrupol] -14380.676868
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004157 eV
added-field ion interaction -31.170183 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25077E+00 rms(broyden)= 0.24949E+00
rms(prec ) = 0.28647E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3204
20.6339 3.9202 3.9202 2.2729 2.2729 1.6836 1.1836 1.1836 1.2019 1.2019
0.8148 0.8148 0.7324 0.7324 0.5302 0.5302 0.5529 0.5529 0.5357 0.4749
0.4749 0.3589 0.3589 0.1294 0.3029 0.3029 0.3025 0.0725 0.2600 0.2600
0.2373 0.2350 0.2222 0.1954 0.1976 0.1766 0.1724 0.1705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.47799786
Ewald energy TEWEN = 356575.49761026
-Hartree energ DENC = -406635.94241483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.85635990
PAW double counting = 65406.86312488 -63786.83009441
entropy T*S EENTRO = 0.00567891
eigenvalues EBANDS = -2350.50281039
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.62391451 eV
energy without entropy = -404.62959342 energy(sigma->0) = -404.62580748
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11678
total energy-change (2. order) :-0.2826337E+00 (-0.1093129E-02)
number of electron 674.0000011 magnetization 0.7021383
augmentation part 200.2936250 magnetization 0.9195261
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.385236 electrons x Angstroem
Tr[quadrupol] -14380.672999
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004342 eV
added-field ion interaction -30.705629 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22852E+00 rms(broyden)= 0.22845E+00
rms(prec ) = 0.25638E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3138
21.0026 3.8996 3.8996 2.3445 2.3445 1.7035 1.2124 1.2124 1.2480 1.2480
0.8194 0.8194 0.7546 0.7546 0.5590 0.5590 0.5310 0.5310 0.5589 0.5119
0.5119 0.3618 0.3618 0.1294 0.3067 0.3067 0.3012 0.2810 0.2810 0.0725
0.2443 0.2443 0.2224 0.1975 0.1954 0.1858 0.1767 0.1724 0.1709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.94236668
Ewald energy TEWEN = 356575.49761026
-Hartree energ DENC = -406627.55044163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.47792089
PAW double counting = 65390.52446221 -63770.52902575
entropy T*S EENTRO = 0.00624557
eigenvalues EBANDS = -2359.22631971
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.90654818 eV
energy without entropy = -404.91279374 energy(sigma->0) = -404.90863003
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11078
total energy-change (2. order) :-0.1189436E+00 (-0.6889218E-03)
number of electron 674.0000011 magnetization 2.0465891
augmentation part 200.2932027 magnetization 2.3181251
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.372421 electrons x Angstroem
Tr[quadrupol] -14380.416573
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004058 eV
added-field ion interaction -29.684235 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20804E+00 rms(broyden)= 0.20803E+00
rms(prec ) = 0.23200E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2913
20.1840 4.0895 4.0895 2.4087 2.4087 1.6372 1.4130 1.4130 1.1433 1.1433
0.8232 0.8232 0.7902 0.7902 0.6264 0.6264 0.5299 0.5299 0.5225 0.5225
0.4754 0.4754 0.3659 0.3659 0.1294 0.3249 0.3020 0.3020 0.2779 0.0725
0.2578 0.2435 0.2391 0.2224 0.1976 0.1954 0.1766 0.1730 0.1718 0.1686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.96404498
Ewald energy TEWEN = 356575.49761026
-Hartree energ DENC = -406618.52983029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.30187993
PAW double counting = 65383.72252949 -63763.69858777
entropy T*S EENTRO = 0.00657872
eigenvalues EBANDS = -2369.24035040
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.02549178 eV
energy without entropy = -405.03207049 energy(sigma->0) = -405.02768468
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11909
total energy-change (2. order) :-0.1170826E+00 (-0.1470171E-02)
number of electron 674.0000011 magnetization 1.9364479
augmentation part 200.2944324 magnetization 1.8898448
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.325169 electrons x Angstroem
Tr[quadrupol] -14379.737347
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003093 eV
added-field ion interaction -24.947795 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17370E+00 rms(broyden)= 0.17370E+00
rms(prec ) = 0.19934E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2906
20.5336 4.0361 4.0361 2.4646 2.4646 1.5612 1.5065 1.5065 1.2354 1.2354
0.9074 0.9074 0.8137 0.8137 0.5955 0.5955 0.5294 0.5294 0.5427 0.5427
0.5153 0.5153 0.3777 0.3559 0.3559 0.1294 0.3221 0.3009 0.3009 0.0725
0.2622 0.2622 0.2473 0.2380 0.2224 0.1954 0.1976 0.1766 0.1725 0.1713
0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.70144975
Ewald energy TEWEN = 356575.49761026
-Hartree energ DENC = -406602.21358698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.13159348
PAW double counting = 65398.49324900 -63778.50507130
entropy T*S EENTRO = 0.00367995
eigenvalues EBANDS = -2390.20213184
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.14257436 eV
energy without entropy = -405.14625430 energy(sigma->0) = -405.14380101
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11703
total energy-change (2. order) :-0.6258822E-01 (-0.1006996E-02)
number of electron 674.0000011 magnetization 1.2872452
augmentation part 200.3167804 magnetization 1.2022294
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.274979 electrons x Angstroem
Tr[quadrupol] -14378.989054
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002212 eV
added-field ion interaction -20.276642 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13142E+00 rms(broyden)= 0.13141E+00
rms(prec ) = 0.15362E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2929
20.9978 3.9568 3.9568 2.5439 2.5439 1.6893 1.4858 1.4858 1.3181 1.3181
0.9795 0.9795 0.8122 0.8122 0.5891 0.5891 0.6099 0.6099 0.5311 0.5311
0.4796 0.4796 0.4742 0.3637 0.3637 0.3481 0.3481 0.1294 0.2971 0.2971
0.0725 0.2710 0.2534 0.2458 0.2224 0.2355 0.1954 0.1976 0.1766 0.1726
0.1713 0.1669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.37348405
Ewald energy TEWEN = 356575.49761026
-Hartree energ DENC = -406578.53117350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.96050632
PAW double counting = 65391.59066315 -63771.62880143
entropy T*S EENTRO = 0.00241451
eigenvalues EBANDS = -2418.42049926
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.20516258 eV
energy without entropy = -405.20757709 energy(sigma->0) = -405.20596742
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12327
total energy-change (2. order) :-0.1359603E+00 (-0.1441415E-02)
number of electron 674.0000011 magnetization 1.2812973
augmentation part 200.3628221 magnetization 1.1962878
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.214529 electrons x Angstroem
Tr[quadrupol] -14377.956207
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001346 eV
added-field ion interaction -15.179073 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87384E-01 rms(broyden)= 0.87090E-01
rms(prec ) = 0.10202E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3076
21.0810 3.9116 3.9116 2.8477 2.8477 2.5000 1.2550 1.2550 1.3268 1.3268
1.1025 1.1025 0.8133 0.8133 0.7580 0.7580 0.5894 0.5894 0.5306 0.5306
0.5060 0.5060 0.4520 0.4520 0.3485 0.3485 0.3614 0.1294 0.3048 0.3048
0.0725 0.2887 0.2687 0.2517 0.2448 0.2354 0.2224 0.1954 0.1976 0.1766
0.1725 0.1713 0.1669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.47191851
Ewald energy TEWEN = 356575.49761026
-Hartree energ DENC = -406547.12834648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.69045056
PAW double counting = 65375.29410204 -63755.31394133
entropy T*S EENTRO = 0.00032136
eigenvalues EBANDS = -2454.80387115
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.34112292 eV
energy without entropy = -405.34144428 energy(sigma->0) = -405.34123004
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12842
total energy-change (2. order) :-0.1859151E+00 (-0.2080652E-02)
number of electron 674.0000011 magnetization 1.3088413
augmentation part 200.3786235 magnetization 1.1114360
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.129818 electrons x Angstroem
Tr[quadrupol] -14376.284848
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000493 eV
added-field ion interaction -8.410616 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72765E-01 rms(broyden)= 0.72703E-01
rms(prec ) = 0.74246E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3069
21.0695 3.8897 3.8897 3.0370 3.0370 2.7905 1.2618 1.2618 1.3052 1.3052
1.0468 1.0468 0.8142 0.8142 0.8802 0.8802 0.5879 0.5879 0.5304 0.5304
0.5828 0.5828 0.4663 0.4663 0.3951 0.3561 0.3561 0.1294 0.3477 0.0725
0.3001 0.3001 0.2764 0.2716 0.2481 0.2470 0.2224 0.2351 0.1954 0.1976
0.1766 0.1725 0.1713 0.1669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.24122862
Ewald energy TEWEN = 356575.49761026
-Hartree energ DENC = -406505.91760463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.35940590
PAW double counting = 65372.03638047 -63752.03906663
entropy T*S EENTRO = -0.00016407
eigenvalues EBANDS = -2502.65546127
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.52703804 eV
energy without entropy = -405.52687397 energy(sigma->0) = -405.52698335
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11841
total energy-change (2. order) :-0.1538689E+00 (-0.1012372E-02)
number of electron 674.0000011 magnetization 0.9181175
augmentation part 200.3795210 magnetization 0.7001963
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.077233 electrons x Angstroem
Tr[quadrupol] -14375.258112
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000175 eV
added-field ion interaction -4.312476 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52806E-01 rms(broyden)= 0.52770E-01
rms(prec ) = 0.56048E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3243
21.0568 4.2456 3.5697 3.5697 2.3312 1.8806 1.5649 1.2254 1.2254 0.9813
0.9813 0.7676 0.7676 0.6770 0.6770 0.5291 0.5291 0.5156 0.5156 0.4681
0.4681 0.0665 0.1210 0.3851 0.3390 0.3390 0.3235 0.3047 0.1667 0.1700
0.1765 0.1838 0.1838 0.1968 0.2006 0.2712 0.2712 0.2474 0.2392 0.2392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.33968732
Ewald energy TEWEN = 356575.49761026
-Hartree energ DENC = -406481.65602557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.11184752
PAW double counting = 65383.42171175 -63763.51068468
entropy T*S EENTRO = -0.00025470
eigenvalues EBANDS = -2530.83543219
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.68090697 eV
energy without entropy = -405.68065228 energy(sigma->0) = -405.68082207
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11521
total energy-change (2. order) :-0.1166237E+00 (-0.7451025E-03)
number of electron 674.0000011 magnetization 0.9790659
augmentation part 200.3740907 magnetization 0.8464395
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.054012 electrons x Angstroem
Tr[quadrupol] -14374.692723
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000085 eV
added-field ion interaction -2.693584 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49258E-01 rms(broyden)= 0.49195E-01
rms(prec ) = 0.52732E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3261
20.8779 4.9336 3.5498 3.5498 2.1710 2.1710 1.7316 1.2273 1.2273 0.9336
0.9336 0.7810 0.7810 0.7874 0.6691 0.6691 0.5295 0.5295 0.5148 0.5148
0.4660 0.4660 0.0665 0.1209 0.3366 0.3366 0.3292 0.3292 0.3006 0.1667
0.1700 0.1765 0.1837 0.1837 0.1965 0.2007 0.2697 0.2617 0.2474 0.2391
0.2391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.95866849
Ewald energy TEWEN = 356575.49761026
-Hartree energ DENC = -406469.15431451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.96490559
PAW double counting = 65386.91242563 -63766.98851163
entropy T*S EENTRO = 0.00012003
eigenvalues EBANDS = -2544.93906781
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.79753064 eV
energy without entropy = -405.79765067 energy(sigma->0) = -405.79757065
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11294
total energy-change (2. order) :-0.5202151E-01 (-0.4583955E-03)
number of electron 674.0000011 magnetization 1.0798698
augmentation part 200.3698902 magnetization 0.9174594
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.041413 electrons x Angstroem
Tr[quadrupol] -14374.267199
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000050 eV
added-field ion interaction -1.694591 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50681E-01 rms(broyden)= 0.50676E-01
rms(prec ) = 0.55269E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3351
20.5878 5.8939 3.5387 3.5387 2.3431 2.3431 1.6393 1.2096 1.2096 1.0251
1.0251 1.0465 0.7850 0.7850 0.6839 0.6839 0.5312 0.5312 0.5262 0.5262
0.4609 0.4609 0.0658 0.3744 0.3352 0.3352 0.3533 0.1233 0.3007 0.2866
0.1668 0.1701 0.1830 0.1830 0.1764 0.1964 0.2005 0.2695 0.2543 0.2476
0.2389 0.2389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.95769645
Ewald energy TEWEN = 356575.49761026
-Hartree energ DENC = -406460.76298466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.90117318
PAW double counting = 65395.90367861 -63775.98759127
entropy T*S EENTRO = 0.00006630
eigenvalues EBANDS = -2554.30983432
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.84955214 eV
energy without entropy = -405.84961844 energy(sigma->0) = -405.84957424
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11665
total energy-change (2. order) :-0.3716433E-01 (-0.4857517E-03)
number of electron 674.0000011 magnetization 0.6629020
augmentation part 200.3635306 magnetization 0.4630388
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.031150 electrons x Angstroem
Tr[quadrupol] -14373.737723
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000028 eV
added-field ion interaction -1.181673 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56734E-01 rms(broyden)= 0.56731E-01
rms(prec ) = 0.63124E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3524
20.8171 6.9074 3.5485 3.5485 2.5735 1.7680 1.7680 1.5046 1.2121 1.2121
0.9802 0.9802 0.8127 0.8127 0.6849 0.6849 0.5314 0.5314 0.6127 0.4797
0.4797 0.5317 0.5126 0.0648 0.3656 0.3379 0.3379 0.1296 0.3218 0.3035
0.1669 0.1700 0.1814 0.1814 0.1764 0.1961 0.2017 0.2760 0.2760 0.2397
0.2397 0.2472 0.2472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.47063622
Ewald energy TEWEN = 356575.49761026
-Hartree energ DENC = -406452.10510452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.86297631
PAW double counting = 65407.52396497 -63787.61321463
entropy T*S EENTRO = 0.00011459
eigenvalues EBANDS = -2563.47433299
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.88671647 eV
energy without entropy = -405.88683107 energy(sigma->0) = -405.88675467
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11714
total energy-change (2. order) :-0.6057661E-01 (-0.3916874E-03)
number of electron 674.0000011 magnetization 0.3577733
augmentation part 200.3783076 magnetization 0.2009048
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.020994 electrons x Angstroem
Tr[quadrupol] -14373.238506
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000013 eV
added-field ion interaction -0.733775 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38458E-01 rms(broyden)= 0.38349E-01
rms(prec ) = 0.43656E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3855
20.9459 8.2954 3.5719 3.5719 2.9216 1.9657 1.9657 1.2184 1.2184 1.3277
1.1918 0.8843 0.8843 0.7597 0.7597 0.6966 0.6966 0.5267 0.5267 0.5127
0.5127 0.4769 0.4769 0.0648 0.4250 0.3387 0.3387 0.3441 0.1356 0.3204
0.3000 0.1804 0.1804 0.1669 0.1698 0.1764 0.1957 0.2005 0.2734 0.2727
0.2465 0.2465 0.2395 0.2395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.91854943
Ewald energy TEWEN = 356575.49761026
-Hartree energ DENC = -406442.34189672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.79142710
PAW double counting = 65410.01645965 -63790.10377361
entropy T*S EENTRO = -0.00080462
eigenvalues EBANDS = -2573.67549789
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.94729309 eV
energy without entropy = -405.94648847 energy(sigma->0) = -405.94702488
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11819
total energy-change (2. order) :-0.6225145E-01 (-0.3233735E-03)
number of electron 674.0000011 magnetization 0.4325876
augmentation part 200.3895695 magnetization 0.2996129
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.012685 electrons x Angstroem
Tr[quadrupol] -14372.763102
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction -0.443350 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33367E-01 rms(broyden)= 0.33209E-01
rms(prec ) = 0.37720E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1014
9.7308 8.5320 2.8977 2.8977 2.5038 1.7540 1.2586 1.2586 0.9390 0.9390
0.9168 0.8545 0.8059 0.8059 0.6767 0.5829 0.5829 0.5181 0.5181 0.0523
0.3810 0.3632 0.3632 0.1689 0.1689 0.3268 0.3043 0.2780 0.2780 0.1668
0.1733 0.1733 0.1759 0.1960 0.2159 0.2765 0.2457 0.2457 0.2692 0.2594
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.20898329
Ewald energy TEWEN = 356575.49761026
-Hartree energ DENC = -406433.78346070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.72124360
PAW double counting = 65411.88927185 -63791.96665714
entropy T*S EENTRO = -0.00135697
eigenvalues EBANDS = -2582.52581205
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.00954454 eV
energy without entropy = -406.00818757 energy(sigma->0) = -406.00909222
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11185
total energy-change (2. order) :-0.3165032E-01 (-0.1146883E-03)
number of electron 674.0000011 magnetization 0.1406465
augmentation part 200.3842341 magnetization -0.0048405
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.021406 electrons x Angstroem
Tr[quadrupol] -14372.700073
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000013 eV
added-field ion interaction -0.748175 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26493E-01 rms(broyden)= 0.26484E-01
rms(prec ) = 0.28361E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1465
10.5798 9.8420 2.7715 2.7715 2.5382 1.7574 1.7574 0.9522 0.9522 1.0279
1.0279 0.9126 0.9126 0.7192 0.7192 0.6540 0.5334 0.5334 0.5611 0.0523
0.4653 0.3827 0.1579 0.1579 0.3609 0.3319 0.3319 0.2814 0.2814 0.1669
0.1738 0.1738 0.1759 0.1954 0.2164 0.2893 0.2452 0.2452 0.2574 0.2724
0.2696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.90414973
Ewald energy TEWEN = 356575.49761026
-Hartree energ DENC = -406434.57057584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.70654860
PAW double counting = 65416.45189688 -63796.54086782
entropy T*S EENTRO = -0.00106719
eigenvalues EBANDS = -2581.43952279
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.04119486 eV
energy without entropy = -406.04012767 energy(sigma->0) = -406.04083913
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11177
total energy-change (2. order) :-0.5878744E-01 (-0.9147856E-04)
number of electron 674.0000011 magnetization 0.0521573
augmentation part 200.3812243 magnetization -0.0343220
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.023902 electrons x Angstroem
Tr[quadrupol] -14372.537533
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000017 eV
added-field ion interaction -1.691173 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26066E-01 rms(broyden)= 0.26047E-01
rms(prec ) = 0.29607E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1690
11.2677 10.2028 2.8113 2.8113 2.5901 1.8720 1.8720 1.0919 1.0919 0.9674
0.9674 0.9223 0.9223 0.7452 0.7452 0.6513 0.5459 0.5459 0.5554 0.5554
0.0526 0.3805 0.3805 0.1588 0.1588 0.3493 0.3303 0.3258 0.2776 0.2776
0.1669 0.1737 0.1737 0.1759 0.1955 0.2159 0.2436 0.2460 0.2842 0.2714
0.2684 0.2580
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.96114835
Ewald energy TEWEN = 356575.49761026
-Hartree energ DENC = -406433.23292122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.64610047
PAW double counting = 65414.29384535 -63794.37590834
entropy T*S EENTRO = -0.00079862
eigenvalues EBANDS = -2581.83969187
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.09998230 eV
energy without entropy = -406.09918368 energy(sigma->0) = -406.09971609
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10522
total energy-change (2. order) :-0.3094989E-01 (-0.2583264E-04)
number of electron 674.0000011 magnetization 0.1798071
augmentation part 200.3850730 magnetization 0.1016527
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.035699 electrons x Angstroem
Tr[quadrupol] -14372.519351
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000037 eV
added-field ion interaction -3.165006 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23876E-01 rms(broyden)= 0.23869E-01
rms(prec ) = 0.28966E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1664
10.8072 10.8072 2.7594 2.7594 2.6272 2.2717 1.5866 1.2040 1.2040 0.9762
0.9762 0.9356 0.9356 0.7535 0.7535 0.5888 0.5888 0.6233 0.6233 0.5583
0.4801 0.0517 0.3847 0.1593 0.1593 0.3563 0.3563 0.3306 0.2831 0.2831
0.3114 0.1669 0.1734 0.1734 0.1758 0.1951 0.2164 0.2773 0.2734 0.2435
0.2446 0.2596 0.2596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.48729492
Ewald energy TEWEN = 356575.49761026
-Hartree energ DENC = -406434.11642770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.61839900
PAW double counting = 65411.98773276 -63792.07032158
entropy T*S EENTRO = -0.00104235
eigenvalues EBANDS = -2579.48481081
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.13093219 eV
energy without entropy = -406.12988984 energy(sigma->0) = -406.13058474
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10685
total energy-change (2. order) :-0.1608459E-01 (-0.1928328E-04)
number of electron 674.0000011 magnetization 0.2325874
augmentation part 200.3931058 magnetization 0.1026190
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.042110 electrons x Angstroem
Tr[quadrupol] -14372.540649
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000052 eV
added-field ion interaction -3.984588 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19380E-01 rms(broyden)= 0.19247E-01
rms(prec ) = 0.21176E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1643
10.9497 10.9497 2.7572 2.7572 2.7307 2.3293 1.5902 1.2795 1.2795 0.9937
0.9937 0.9662 0.9662 0.7537 0.7537 0.6390 0.6390 0.6298 0.5549 0.5226
0.5226 0.0523 0.3723 0.3723 0.3738 0.3530 0.1597 0.1597 0.3188 0.2831
0.2831 0.1668 0.1764 0.1764 0.1748 0.1942 0.2170 0.2930 0.2468 0.2468
0.2742 0.2678 0.2645 0.2441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.66769777
Ewald energy TEWEN = 356575.49761026
-Hartree energ DENC = -406435.28857449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.60850656
PAW double counting = 65412.55547792 -63792.64375650
entropy T*S EENTRO = -0.00167307
eigenvalues EBANDS = -2577.49293854
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.14701678 eV
energy without entropy = -406.14534371 energy(sigma->0) = -406.14645909
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9523
total energy-change (2. order) :-0.9756513E-02 (-0.1203452E-04)
number of electron 674.0000011 magnetization 0.2175601
augmentation part 200.3967018 magnetization 0.0643535
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.048344 electrons x Angstroem
Tr[quadrupol] -14372.584917
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000068 eV
added-field ion interaction -4.718730 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22370E-01 rms(broyden)= 0.22312E-01
rms(prec ) = 0.22691E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0840
8.9900 8.9900 2.5421 2.5421 2.6258 2.3120 1.2041 1.2041 0.9431 0.9431
0.8173 0.8173 0.8475 0.6506 0.6506 0.5784 0.5784 0.5116 0.4182 0.4182
0.0524 0.1027 0.3949 0.3139 0.3139 0.3359 0.3227 0.1642 0.1671 0.1743
0.1805 0.1872 0.1954 0.2951 0.2920 0.2747 0.2555 0.2555 0.2543 0.2446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.93353921
Ewald energy TEWEN = 356575.49761026
-Hartree energ DENC = -406436.81844916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.60385243
PAW double counting = 65412.84445789 -63792.93657661
entropy T*S EENTRO = -0.00194964
eigenvalues EBANDS = -2575.22989099
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.15677329 eV
energy without entropy = -406.15482365 energy(sigma->0) = -406.15612341
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8298
total energy-change (2. order) :-0.1027918E-02 (-0.6386229E-05)
number of electron 674.0000011 magnetization 0.2354978
augmentation part 200.3957004 magnetization 0.0886671
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.052756 electrons x Angstroem
Tr[quadrupol] -14372.627765
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000081 eV
added-field ion interaction -5.306848 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19090E-01 rms(broyden)= 0.19088E-01
rms(prec ) = 0.19346E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0976
9.2927 9.2927 2.5540 2.5540 2.6263 2.3485 1.2888 1.2888 0.9708 0.9708
1.0076 0.8266 0.8266 0.6280 0.6280 0.6050 0.6050 0.5032 0.5032 0.5107
0.0522 0.4196 0.1083 0.3628 0.3628 0.1662 0.1675 0.1747 0.1795 0.1960
0.1960 0.3266 0.2989 0.2989 0.3048 0.2894 0.2684 0.2583 0.2444 0.2444
0.2500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.34540798
Ewald energy TEWEN = 356575.49761026
-Hartree energ DENC = -406438.08683730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.60532679
PAW double counting = 65412.34986446 -63792.44138321
entropy T*S EENTRO = -0.00187183
eigenvalues EBANDS = -2573.37655167
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.15780121 eV
energy without entropy = -406.15592938 energy(sigma->0) = -406.15717726
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9351
total energy-change (2. order) :-0.5453968E-02 (-0.1240831E-04)
number of electron 674.0000011 magnetization 0.2061022
augmentation part 200.3969729 magnetization 0.0492979
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.061897 electrons x Angstroem
Tr[quadrupol] -14372.713836
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000112 eV
added-field ion interaction -6.226293 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18501E-01 rms(broyden)= 0.18485E-01
rms(prec ) = 0.18592E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1068
9.5556 9.5556 2.3126 2.3126 2.5951 2.5951 1.4291 1.2979 1.2979 1.0463
1.0463 0.8346 0.8346 0.6172 0.6172 0.5685 0.5685 0.6282 0.6102 0.6102
0.0522 0.5108 0.0901 0.3958 0.3735 0.1641 0.1673 0.1741 0.1776 0.1911
0.2024 0.3224 0.3105 0.3105 0.2276 0.2541 0.2541 0.2444 0.2713 0.2713
0.2840 0.3045
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.42593311
Ewald energy TEWEN = 356575.49761026
-Hartree energ DENC = -406440.54843672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.60539583
PAW double counting = 65411.97720157 -63792.06889526
entropy T*S EENTRO = -0.00201105
eigenvalues EBANDS = -2570.00068623
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.16325518 eV
energy without entropy = -406.16124413 energy(sigma->0) = -406.16258483
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8991
total energy-change (2. order) :-0.2731309E-02 (-0.1090846E-04)
number of electron 674.0000011 magnetization 0.1841997
augmentation part 200.3957599 magnetization 0.0356514
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.070317 electrons x Angstroem
Tr[quadrupol] -14372.802190
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000145 eV
added-field ion interaction -6.653740 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12796E-01 rms(broyden)= 0.12792E-01
rms(prec ) = 0.12838E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1323
9.9542 9.9542 2.8433 2.8433 2.2663 2.2663 1.6850 1.3706 1.3706 1.0313
1.0313 0.8198 0.8198 0.7078 0.7078 0.7482 0.6089 0.6089 0.5471 0.5471
0.5131 0.0518 0.4440 0.1052 0.3785 0.3653 0.3164 0.3164 0.3244 0.1624
0.1764 0.1764 0.1671 0.1761 0.2010 0.2140 0.3004 0.2444 0.2525 0.2525
0.2801 0.2718 0.2668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.99845350
Ewald energy TEWEN = 356575.49761026
-Hartree energ DENC = -406442.48263347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.60509756
PAW double counting = 65411.47757571 -63791.56877359
entropy T*S EENTRO = -0.00197419
eigenvalues EBANDS = -2567.64197557
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.16598648 eV
energy without entropy = -406.16401229 energy(sigma->0) = -406.16532842
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8679
total energy-change (2. order) :-0.1673633E-02 (-0.8227540E-05)
number of electron 674.0000011 magnetization 0.1742661
augmentation part 200.3962416 magnetization 0.0283853
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.076627 electrons x Angstroem
Tr[quadrupol] -14372.881251
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000172 eV
added-field ion interaction -6.564882 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10835E-01 rms(broyden)= 0.10825E-01
rms(prec ) = 0.10922E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1523
10.1926 10.1926 2.9943 2.9943 2.4014 2.4014 1.7644 1.5628 1.5628 0.9729
0.9729 0.8651 0.8651 0.7939 0.6605 0.6605 0.6603 0.6603 0.6104 0.5244
0.5244 0.5264 0.0522 0.1009 0.3860 0.3714 0.3438 0.3243 0.3103 0.3103
0.1640 0.1672 0.1764 0.1775 0.1871 0.2043 0.2043 0.3024 0.2498 0.2498
0.2444 0.2664 0.2664 0.2787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.08728431
Ewald energy TEWEN = 356575.49761026
-Hartree energ DENC = -406443.81097096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.60477304
PAW double counting = 65411.77645919 -63791.86934738
entropy T*S EENTRO = -0.00205875
eigenvalues EBANDS = -2566.40204314
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.16766012 eV
energy without entropy = -406.16560136 energy(sigma->0) = -406.16697387
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8105
total energy-change (2. order) :-0.8210238E-03 (-0.5834643E-05)
number of electron 674.0000011 magnetization 0.1630679
augmentation part 200.3956240 magnetization 0.0201637
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.080552 electrons x Angstroem
Tr[quadrupol] -14372.953622
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000190 eV
added-field ion interaction -6.180142 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77253E-02 rms(broyden)= 0.77203E-02
rms(prec ) = 0.77580E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0191
9.3399 4.5964 2.5311 2.5311 2.5552 2.5552 1.5557 1.5557 0.9625 0.9625
0.9280 0.9280 0.7385 0.7385 0.7831 0.5298 0.5298 0.6087 0.0518 0.0713
0.5434 0.4797 0.3810 0.1657 0.1693 0.1739 0.1799 0.3460 0.3460 0.2032
0.2710 0.2710 0.2174 0.3127 0.2963 0.2963 0.2453 0.2656 0.2757 0.2710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.47200551
Ewald energy TEWEN = 356575.49761026
-Hartree energ DENC = -406444.86219766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.60517300
PAW double counting = 65412.30372927 -63792.39659531
entropy T*S EENTRO = -0.00207069
eigenvalues EBANDS = -2565.73676883
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.16848114 eV
energy without entropy = -406.16641045 energy(sigma->0) = -406.16779091
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7847
total energy-change (2. order) :-0.5672570E-03 (-0.4826274E-05)
number of electron 674.0000011 magnetization 0.1688575
augmentation part 200.3960973 magnetization 0.0273199
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.084023 electrons x Angstroem
Tr[quadrupol] -14373.031748
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000207 eV
added-field ion interaction -5.694377 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61812E-02 rms(broyden)= 0.61711E-02
rms(prec ) = 0.62623E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0266
9.3808 5.0235 2.5209 2.5209 2.6312 2.5423 1.7554 1.4693 1.0573 1.0573
0.9518 0.9518 0.7549 0.7549 0.7701 0.5255 0.5255 0.6363 0.6052 0.0437
0.0602 0.5025 0.4075 0.1663 0.1692 0.1741 0.1806 0.3509 0.3509 0.2782
0.2782 0.2118 0.2236 0.3154 0.3005 0.2917 0.2917 0.2452 0.2759 0.2657
0.2712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.95775454
Ewald energy TEWEN = 356575.49761026
-Hartree energ DENC = -406445.88819600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.60541905
PAW double counting = 65412.51158355 -63792.60392954
entropy T*S EENTRO = -0.00212248
eigenvalues EBANDS = -2565.19780109
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.16904840 eV
energy without entropy = -406.16692592 energy(sigma->0) = -406.16834090
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6691
total energy-change (2. order) :-0.2977152E-03 (-0.1269122E-05)
number of electron 674.0000011 magnetization 0.1873703
augmentation part 200.3959927 magnetization 0.0450099
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.085468 electrons x Angstroem
Tr[quadrupol] -14373.059323
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000214 eV
added-field ion interaction -5.537313 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49485E-02 rms(broyden)= 0.49455E-02
rms(prec ) = 0.49688E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0563
9.2550 6.5335 2.9795 2.4956 2.4956 2.3365 1.8060 1.4738 1.1596 1.1596
0.9491 0.9491 0.7960 0.7709 0.7709 0.5536 0.5536 0.6393 0.6064 0.0471
0.0709 0.5249 0.4102 0.3819 0.3582 0.3582 0.1619 0.1685 0.1734 0.1790
0.1931 0.3080 0.3080 0.2275 0.3110 0.2947 0.2947 0.2426 0.2547 0.2797
0.2670 0.2670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.11481111
Ewald energy TEWEN = 356575.49761026
-Hartree energ DENC = -406446.30218562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.60536029
PAW double counting = 65412.74297957 -63792.83474452
entropy T*S EENTRO = -0.00213902
eigenvalues EBANDS = -2564.94167149
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.16934611 eV
energy without entropy = -406.16720709 energy(sigma->0) = -406.16863311
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6862
total energy-change (2. order) :-0.3579416E-03 (-0.1473339E-05)
number of electron 674.0000011 magnetization 0.1987563
augmentation part 200.3963170 magnetization 0.0510855
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.086838 electrons x Angstroem
Tr[quadrupol] -14373.087777
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000221 eV
added-field ion interaction -5.366961 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47320E-02 rms(broyden)= 0.47244E-02
rms(prec ) = 0.47657E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1006
9.0295 9.0295 3.0402 2.3505 2.3505 2.4921 1.7330 1.7330 1.0381 1.0381
1.1096 1.1096 0.7992 0.7992 0.7503 0.5806 0.5806 0.6735 0.5955 0.5710
0.0471 0.0716 0.4143 0.4143 0.4064 0.3507 0.3507 0.1644 0.1686 0.1747
0.1827 0.1923 0.1923 0.3117 0.3117 0.3104 0.2967 0.2510 0.2510 0.2438
0.2817 0.2643 0.2689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.28515634
Ewald energy TEWEN = 356575.49761026
-Hartree energ DENC = -406446.75908189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.60558135
PAW double counting = 65413.12793164 -63793.21884744
entropy T*S EENTRO = -0.00218911
eigenvalues EBANDS = -2564.65649852
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.16970405 eV
energy without entropy = -406.16751495 energy(sigma->0) = -406.16897435
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6050
total energy-change (2. order) :-0.1980142E-03 (-0.1263261E-05)
number of electron 674.0000011 magnetization 0.1974290
augmentation part 200.3964454 magnetization 0.0468983
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.088103 electrons x Angstroem
Tr[quadrupol] -14373.116758
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000227 eV
added-field ion interaction -5.182287 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39855E-02 rms(broyden)= 0.39800E-02
rms(prec ) = 0.40230E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1104
9.3331 9.3331 3.1190 2.4147 2.4147 2.6823 1.8116 1.8116 1.0534 1.0534
1.0581 0.9819 0.8328 0.8328 0.6076 0.6076 0.7238 0.6736 0.5759 0.5759
0.0471 0.0705 0.4717 0.4717 0.4095 0.3574 0.3574 0.1650 0.1691 0.1735
0.1780 0.1873 0.3196 0.3196 0.2813 0.2813 0.2346 0.2346 0.2668 0.2668
0.2524 0.2962 0.2665 0.2832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.46982370
Ewald energy TEWEN = 356575.49761026
-Hartree energ DENC = -406447.17049186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.60554308
PAW double counting = 65413.37171773 -63793.46203235
entropy T*S EENTRO = -0.00221931
eigenvalues EBANDS = -2564.43048663
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.16990207 eV
energy without entropy = -406.16768276 energy(sigma->0) = -406.16916230
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5747
total energy-change (2. order) :-0.1588706E-04 (-0.6877998E-06)
number of electron 674.0000011 magnetization 0.1784144
augmentation part 200.3960900 magnetization 0.0291816
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.088636 electrons x Angstroem
Tr[quadrupol] -14373.119485
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000230 eV
added-field ion interaction -5.213656 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25556E-02 rms(broyden)= 0.25546E-02
rms(prec ) = 0.25757E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0789
10.0705 6.9894 3.3124 2.7790 1.8949 1.8949 1.0656 1.0656 1.1770 0.9892
0.9892 0.9503 0.6876 0.6876 0.7367 0.7367 0.6715 0.5832 0.5005 0.5005
0.0495 0.0619 0.3947 0.3637 0.1669 0.1701 0.2861 0.2861 0.1869 0.1948
0.2052 0.3185 0.2343 0.3066 0.2999 0.2914 0.2549 0.2572 0.2674 0.2786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.43845218
Ewald energy TEWEN = 356575.49761026
-Hartree energ DENC = -406447.26485745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.60513282
PAW double counting = 65413.53450963 -63793.62421385
entropy T*S EENTRO = -0.00220723
eigenvalues EBANDS = -2564.30497764
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.16991796 eV
energy without entropy = -406.16771073 energy(sigma->0) = -406.16918221
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6789
total energy-change (2. order) : 0.3135514E-04 (-0.9877920E-06)
number of electron 674.0000011 magnetization 0.1851440
augmentation part 200.3962478 magnetization 0.0404417
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.089410 electrons x Angstroem
Tr[quadrupol] -14373.128477
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000234 eV
added-field ion interaction -5.259131 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13512E-02 rms(broyden)= 0.13489E-02
rms(prec ) = 0.14230E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0776
10.0967 6.8741 3.2378 3.2378 1.9190 1.9190 1.1862 1.1862 1.1068 1.1068
0.7572 0.7572 0.8432 0.8432 0.7052 0.7052 0.6716 0.5977 0.5977 0.5836
0.0494 0.0623 0.3980 0.3980 0.3762 0.1698 0.1668 0.1802 0.1899 0.3252
0.2883 0.2883 0.2162 0.2162 0.3031 0.2990 0.2802 0.2648 0.2648 0.2514
0.2602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.39297268
Ewald energy TEWEN = 356575.49761026
-Hartree energ DENC = -406447.38135761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.60404124
PAW double counting = 65413.59813408 -63793.68781395
entropy T*S EENTRO = -0.00220564
eigenvalues EBANDS = -2564.14190097
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.16988660 eV
energy without entropy = -406.16768096 energy(sigma->0) = -406.16915139
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4704
total energy-change (2. order) :-0.2208725E-03 (-0.2764577E-06)
number of electron 674.0000011 magnetization 0.1962591
augmentation part 200.3962595 magnetization 0.0499647
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.089519 electrons x Angstroem
Tr[quadrupol] -14373.130700
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000234 eV
added-field ion interaction -5.265567 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11176E-02 rms(broyden)= 0.11153E-02
rms(prec ) = 0.11549E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1166
9.8807 8.4513 3.5022 3.5022 1.9398 1.9398 1.3228 1.3228 0.8712 0.8712
1.1014 1.1014 0.8545 0.6172 0.6172 0.7477 0.7477 0.0464 0.0600 0.6474
0.6279 0.5547 0.5547 0.3935 0.3720 0.1662 0.1697 0.1766 0.1889 0.3374
0.2735 0.2735 0.3242 0.2149 0.2116 0.2514 0.2588 0.2588 0.2983 0.2811
0.2912 0.2729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.38653627
Ewald energy TEWEN = 356575.49761026
-Hartree energ DENC = -406447.44005841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.60366126
PAW double counting = 65413.87163255 -63793.96123726
entropy T*S EENTRO = -0.00221849
eigenvalues EBANDS = -2564.07666696
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.17010747 eV
energy without entropy = -406.16788898 energy(sigma->0) = -406.16936798
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6360
total energy-change (2. order) :-0.2552225E-03 (-0.5873245E-06)
number of electron 674.0000011 magnetization 0.1916850
augmentation part 200.3962191 magnetization 0.0429644
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.090290 electrons x Angstroem
Tr[quadrupol] -14373.141847
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000238 eV
added-field ion interaction -5.310896 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10447E-02 rms(broyden)= 0.10386E-02
rms(prec ) = 0.10470E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1241
9.8570 8.4808 3.6276 3.6276 2.0882 2.0882 1.4988 1.4988 1.1200 1.1200
1.0614 0.6593 0.6593 0.8008 0.8008 0.8192 0.7033 0.7033 0.0499 0.0600
0.5903 0.5079 0.5079 0.4315 0.3919 0.3670 0.1697 0.1662 0.1783 0.1870
0.2083 0.2124 0.3010 0.3010 0.3232 0.2497 0.2497 0.2992 0.2992 0.2514
0.2615 0.2835 0.2746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.34120297
Ewald energy TEWEN = 356575.49761026
-Hartree energ DENC = -406447.71045862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.60368082
PAW double counting = 65414.13827377 -63794.22756989
entropy T*S EENTRO = -0.00223701
eigenvalues EBANDS = -2563.76149831
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.17036270 eV
energy without entropy = -406.16812569 energy(sigma->0) = -406.16961703
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3748
total energy-change (2. order) :-0.5110972E-04 (-0.1158067E-06)
number of electron 674.0000011 magnetization 0.1896578
augmentation part 200.3962694 magnetization 0.0421464
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.090541 electrons x Angstroem
Tr[quadrupol] -14373.145353
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000240 eV
added-field ion interaction -5.325672 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70385E-03 rms(broyden)= 0.70172E-03
rms(prec ) = 0.71352E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1269
9.7122 8.7975 3.6776 3.6776 2.0788 2.0788 1.7307 1.7307 1.2395 1.2395
1.0258 0.6522 0.6522 0.8555 0.7907 0.7907 0.6900 0.6900 0.6324 0.5888
0.0474 0.0595 0.4022 0.4022 0.3895 0.3895 0.3507 0.3507 0.1664 0.1694
0.1763 0.1888 0.3234 0.2043 0.2165 0.2658 0.2658 0.2322 0.2991 0.2834
0.2834 0.2746 0.2607 0.2518
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.32642630
Ewald energy TEWEN = 356575.49761026
-Hartree energ DENC = -406447.75748503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.60343863
PAW double counting = 65414.14262803 -63794.23188291
entropy T*S EENTRO = -0.00223843
eigenvalues EBANDS = -2563.69954397
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.17041381 eV
energy without entropy = -406.16817538 energy(sigma->0) = -406.16966766
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 75) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3850
total energy-change (2. order) :-0.8648573E-04 (-0.9033649E-07)
number of electron 674.0000011 magnetization 0.1807228
augmentation part 200.3962292 magnetization 0.0340898
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.090832 electrons x Angstroem
Tr[quadrupol] -14373.149302
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000241 eV
added-field ion interaction -5.342798 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51718E-03 rms(broyden)= 0.51611E-03
rms(prec ) = 0.52836E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0594
9.0975 6.0784 3.7727 2.6856 2.1607 1.6770 1.6770 1.4603 1.3312 0.9541
0.8751 0.7832 0.7346 0.7346 0.6592 0.0481 0.0601 0.5371 0.5371 0.5318
0.5318 0.5070 0.4378 0.1663 0.1726 0.1782 0.1967 0.1967 0.3262 0.3262
0.3719 0.3316 0.3316 0.3223 0.2331 0.2927 0.2533 0.2734 0.2649 0.2649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.30929790
Ewald energy TEWEN = 356575.49761026
-Hartree energ DENC = -406447.82099699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.60326282
PAW double counting = 65414.16899538 -63794.25830017
entropy T*S EENTRO = -0.00223475
eigenvalues EBANDS = -2563.61876806
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.17050029 eV
energy without entropy = -406.16826554 energy(sigma->0) = -406.16975537
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 76) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5465
total energy-change (2. order) :-0.1824326E-04 (-0.1579576E-06)
number of electron 674.0000011 magnetization 0.1811902
augmentation part 200.3962892 magnetization 0.0368428
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.091261 electrons x Angstroem
Tr[quadrupol] -14373.195372
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000244 eV
added-field ion interaction -4.551187 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65455E-03 rms(broyden)= 0.65364E-03
rms(prec ) = 0.70402E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0727
9.2841 6.5923 3.8229 2.6883 2.2518 1.6866 1.6866 1.5950 1.3315 1.0299
0.9322 0.8669 0.7796 0.6770 0.6770 0.5391 0.5391 0.5640 0.5640 0.0427
0.0577 0.4901 0.4325 0.3350 0.3350 0.1664 0.1697 0.1756 0.1780 0.2026
0.3645 0.3503 0.3503 0.3359 0.2351 0.3062 0.2929 0.2526 0.2724 0.2641
0.2641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.10090699
Ewald energy TEWEN = 356575.49761026
-Hartree energ DENC = -406447.86143960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.60280227
PAW double counting = 65414.16307504 -63794.25245846
entropy T*S EENTRO = -0.00222710
eigenvalues EBANDS = -2564.36942125
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.17051853 eV
energy without entropy = -406.16829144 energy(sigma->0) = -406.16977617
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 77) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) :-0.5028775E-04 (-0.2211490E-07)
number of electron 674.0000011 magnetization 0.1807365
augmentation part 200.3962289 magnetization 0.0365672
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.091399 electrons x Angstroem
Tr[quadrupol] -14373.210918
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000244 eV
added-field ion interaction -4.285362 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70128E-03 rms(broyden)= 0.70055E-03
rms(prec ) = 0.75398E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0774
9.7828 6.5754 3.9142 2.6903 2.4127 1.7712 1.7712 1.4926 1.3468 1.1901
0.9365 0.8703 0.7743 0.6735 0.6735 0.6250 0.5438 0.5438 0.5437 0.0347
0.0588 0.4759 0.4241 0.3819 0.3819 0.3658 0.3296 0.3296 0.1639 0.1691
0.1766 0.1766 0.1899 0.2171 0.3295 0.3101 0.2424 0.2927 0.2840 0.2526
0.2709 0.2631
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.36673118
Ewald energy TEWEN = 356575.49761026
-Hartree energ DENC = -406447.88432539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.60285340
PAW double counting = 65414.15719123 -63794.24649342
entropy T*S EENTRO = -0.00222497
eigenvalues EBANDS = -2564.61254444
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.17056882 eV
energy without entropy = -406.16834385 energy(sigma->0) = -406.16982716
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 78) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2901
total energy-change (2. order) :-0.1431951E-04 (-0.1907332E-07)
number of electron 674.0000011 magnetization 0.1800571
augmentation part 200.3962157 magnetization 0.0360815
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.091356 electrons x Angstroem
Tr[quadrupol] -14373.210509
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000244 eV
added-field ion interaction -4.283313 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60143E-03 rms(broyden)= 0.60062E-03
rms(prec ) = 0.65898E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0778
9.9075 6.7238 4.0292 2.7246 2.5002 1.7781 1.7781 1.4176 1.4176 1.3271
0.9458 0.8805 0.7805 0.6958 0.6486 0.6486 0.5972 0.5972 0.0309 0.0620
0.5365 0.4803 0.4475 0.4475 0.4297 0.3672 0.1564 0.1686 0.1695 0.1770
0.1770 0.1929 0.3397 0.3301 0.2190 0.2879 0.2879 0.3081 0.2922 0.2714
0.2504 0.2582 0.2582
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.36878011
Ewald energy TEWEN = 356575.49761026
-Hartree energ DENC = -406447.86443544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.60287056
PAW double counting = 65414.13400319 -63794.22329798
entropy T*S EENTRO = -0.00222200
eigenvalues EBANDS = -2564.63452516
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.17058314 eV
energy without entropy = -406.16836115 energy(sigma->0) = -406.16984248
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 79) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2885
total energy-change (2. order) :-0.1127559E-04 (-0.2091192E-07)
number of electron 674.0000011 magnetization 0.1793706
augmentation part 200.3962330 magnetization 0.0355146
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.091362 electrons x Angstroem
Tr[quadrupol] -14373.210653
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000244 eV
added-field ion interaction -4.283613 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43062E-03 rms(broyden)= 0.42965E-03
rms(prec ) = 0.47292E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0859
9.9080 6.7229 4.2622 2.6073 2.6073 1.8593 1.8593 1.5534 1.4186 1.4186
0.9643 0.8808 0.8430 0.8093 0.6660 0.6660 0.6382 0.0495 0.0689 0.4964
0.4964 0.5195 0.5195 0.5060 0.4725 0.1660 0.1708 0.1732 0.1779 0.1779
0.1966 0.3166 0.3166 0.3690 0.3494 0.3494 0.3226 0.2286 0.3081 0.2918
0.2523 0.2711 0.2638 0.2638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.36848074
Ewald energy TEWEN = 356575.49761026
-Hartree energ DENC = -406447.85374182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.60290204
PAW double counting = 65414.11344193 -63794.20272701
entropy T*S EENTRO = -0.00222235
eigenvalues EBANDS = -2564.64497152
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.17059442 eV
energy without entropy = -406.16837207 energy(sigma->0) = -406.16985363
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 80) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3104
total energy-change (2. order) :-0.4045168E-04 (-0.2813251E-07)
number of electron 674.0000011 magnetization 0.1791333
augmentation part 200.3962778 magnetization 0.0353580
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.091515 electrons x Angstroem
Tr[quadrupol] -14373.212406
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000245 eV
added-field ion interaction -4.290799 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20635E-03 rms(broyden)= 0.20420E-03
rms(prec ) = 0.22662E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9797
8.8720 4.6594 2.5881 2.2513 2.0096 1.6155 1.6155 1.6029 1.1115 1.1051
0.9212 0.8789 0.7949 0.6296 0.6296 0.0497 0.6494 0.5462 0.5462 0.5226
0.5226 0.0874 0.4102 0.4102 0.1679 0.1696 0.1735 0.1837 0.2075 0.3613
0.3387 0.3387 0.2438 0.3071 0.3019 0.2877 0.2877 0.2532 0.2635 0.2728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.36129332
Ewald energy TEWEN = 356575.49761026
-Hartree energ DENC = -406447.86891651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.60295224
PAW double counting = 65414.10323032 -63794.19244328
entropy T*S EENTRO = -0.00222479
eigenvalues EBANDS = -2564.62276974
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.17063487 eV
energy without entropy = -406.16841008 energy(sigma->0) = -406.16989327
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 81) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3238
total energy-change (2. order) :-0.2889626E-04 (-0.3669517E-07)
number of electron 674.0000011 magnetization 0.1793457
augmentation part 200.3963171 magnetization 0.0355501
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.091553 electrons x Angstroem
Tr[quadrupol] -14373.212760
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000245 eV
added-field ion interaction -4.292559 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83098E-04 rms(broyden)= 0.77849E-04
rms(prec ) = 0.96347E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9869
8.8952 4.9867 2.6120 2.1775 2.1775 1.6241 1.6241 1.5713 1.2247 1.0638
1.0638 0.8843 0.8128 0.6403 0.6403 0.0504 0.6588 0.0870 0.6232 0.5184
0.5184 0.5343 0.4596 0.4596 0.1677 0.1686 0.1733 0.1838 0.2076 0.3845
0.3686 0.3405 0.3405 0.2421 0.2534 0.2630 0.2732 0.2852 0.3096 0.2925
0.3003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.35953344
Ewald energy TEWEN = 356575.49761026
-Hartree energ DENC = -406447.86015968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.60295665
PAW double counting = 65414.08584240 -63794.17498598
entropy T*S EENTRO = -0.00222617
eigenvalues EBANDS = -2564.62986800
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.17066377 eV
energy without entropy = -406.16843760 energy(sigma->0) = -406.16992171
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 82) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2523
total energy-change (2. order) :-0.1652034E-04 (-0.1028105E-07)
number of electron 674.0000011 magnetization 0.1794178
augmentation part 200.3963191 magnetization 0.0355912
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.091672 electrons x Angstroem
Tr[quadrupol] -14373.214107
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000246 eV
added-field ion interaction -4.298129 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69155E-04 rms(broyden)= 0.63315E-04
rms(prec ) = 0.69203E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9905
8.9141 5.3265 2.6924 2.1515 2.1515 1.6673 1.6673 1.4787 1.4787 1.0892
1.0892 0.9060 0.8704 0.6324 0.6324 0.0509 0.6649 0.6236 0.5455 0.5455
0.0904 0.5156 0.5156 0.4542 0.4191 0.1678 0.1701 0.1715 0.1834 0.1959
0.3726 0.3452 0.3452 0.2221 0.3266 0.3038 0.2967 0.2847 0.2503 0.2544
0.2729 0.2644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.35396326
Ewald energy TEWEN = 356575.49761026
-Hartree energ DENC = -406447.87824706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.60296528
PAW double counting = 65414.08423328 -63794.17339075
entropy T*S EENTRO = -0.00222628
eigenvalues EBANDS = -2564.60622159
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.17068029 eV
energy without entropy = -406.16845400 energy(sigma->0) = -406.16993819
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 83) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2501
total energy-change (2. order) :-0.8338313E-05 (-0.1149380E-07)
number of electron 674.0000011 magnetization 0.1794178
augmentation part 200.3963191 magnetization 0.0355912
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.091671 electrons x Angstroem
Tr[quadrupol] -14373.213960
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000246 eV
added-field ion interaction -4.298096 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.35399584
Ewald energy TEWEN = 356575.49761026
-Hartree energ DENC = -406447.86833038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.60293862
PAW double counting = 65414.07967429 -63794.16883222
entropy T*S EENTRO = -0.00222451
eigenvalues EBANDS = -2564.61615384
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.17068862 eV
energy without entropy = -406.16846411 energy(sigma->0) = -406.16994712
--------------------------------------------------------------------------------------------------------
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 -73.8896 2 -73.8794 3 -73.8887 4 -73.8831 5 -73.8778
6 -73.8746 7 -73.8759 8 -73.8808 9 -73.8853 10 -73.8867
11 -73.8886 12 -73.8799 13 -73.8862 14 -73.8881 15 -73.8848
16 -73.8864 17 -74.3945 18 -74.3930 19 -74.3818 20 -74.3672
21 -74.3845 22 -74.3790 23 -74.3829 24 -74.3919 25 -74.3727
26 -74.3748 27 -74.3672 28 -74.3736 29 -74.3992 30 -74.3924
31 -74.3809 32 -74.3854 33 -74.3489 34 -74.3212 35 -74.3621
36 -74.3610 37 -74.3616 38 -74.3592 39 -74.3652 40 -74.3636
41 -74.3453 42 -74.3406 43 -74.3385 44 -74.3563 45 -74.3476
46 -74.3631 47 -74.4045 48 -74.3537 49 -73.8192 50 -73.8448
51 -73.7891 52 -73.8797 53 -73.9676 54 -73.8350 55 -73.8298
56 -73.8578 57 -73.8545 58 -73.8421 59 -73.8404 60 -73.9094
61 -73.8592 62 -73.8241 63 -73.8361 64 -73.8614 65 -38.0310
66 -42.1425 67 -41.2164 68 -42.0865 69 -77.1174 70 -76.7250
71 -76.9839 72 -76.9203 73 -95.2732
E-fermi : -0.1928 XC(G=0): -5.1050 alpha+bet : -5.3902
Fermi energy: -0.1927512965
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.5465 1.00000
2 -22.9383 1.00000
3 -22.2312 1.00000
4 -20.8341 1.00000
5 -13.4713 1.00000
6 -10.5420 1.00000
7 -9.8159 1.00000
8 -9.5508 1.00000
9 -9.0220 1.00000
10 -8.4659 1.00000
11 -7.9831 1.00000
12 -7.9807 1.00000
13 -7.9799 1.00000
14 -7.9721 1.00000
15 -7.9676 1.00000
16 -7.9661 1.00000
17 -7.7518 1.00000
18 -7.4278 1.00000
19 -7.3382 1.00000
20 -7.2811 1.00000
21 -7.0457 1.00000
22 -7.0439 1.00000
23 -7.0413 1.00000
24 -6.9153 1.00000
25 -6.9019 1.00000
26 -6.9007 1.00000
27 -6.8985 1.00000
28 -6.8973 1.00000
29 -6.8948 1.00000
30 -6.8925 1.00000
31 -6.8913 1.00000
32 -6.8866 1.00000
33 -6.4397 1.00000
34 -6.4393 1.00000
35 -6.4375 1.00000
36 -6.1822 1.00000
37 -6.1523 1.00000
38 -6.1506 1.00000
39 -6.1440 1.00000
40 -6.1335 1.00000
41 -6.1326 1.00000
42 -6.1304 1.00000
43 -6.1296 1.00000
44 -6.1283 1.00000
45 -6.1273 1.00000
46 -6.1254 1.00000
47 -6.1242 1.00000
48 -6.1227 1.00000
49 -6.1202 1.00000
50 -6.1190 1.00000
51 -6.0470 1.00000
52 -6.0392 1.00000
53 -6.0370 1.00000
54 -5.9900 1.00000
55 -5.9859 1.00000
56 -5.9792 1.00000
57 -5.9774 1.00000
58 -5.9728 1.00000
59 -5.9709 1.00000
60 -5.8752 1.00000
61 -5.7828 1.00000
62 -5.7750 1.00000
63 -5.7715 1.00000
64 -5.7697 1.00000
65 -5.7651 1.00000
66 -5.6549 1.00000
67 -5.6525 1.00000
68 -5.6501 1.00000
69 -5.6491 1.00000
70 -5.6445 1.00000
71 -5.6418 1.00000
72 -5.5579 1.00000
73 -5.3112 1.00000
74 -5.3048 1.00000
75 -5.3034 1.00000
76 -5.3016 1.00000
77 -5.3005 1.00000
78 -5.2952 1.00000
79 -5.2468 1.00000
80 -5.2267 1.00000
81 -5.2148 1.00000
82 -5.1695 1.00000
83 -5.1616 1.00000
84 -5.1528 1.00000
85 -5.1513 1.00000
86 -5.1492 1.00000
87 -5.1482 1.00000
88 -5.1376 1.00000
89 -5.1111 1.00000
90 -5.1107 1.00000
91 -5.1027 1.00000
92 -5.1014 1.00000
93 -5.0999 1.00000
94 -5.0751 1.00000
95 -4.7405 1.00000
96 -4.7214 1.00000
97 -4.7111 1.00000
98 -4.7059 1.00000
99 -4.7009 1.00000
100 -4.6986 1.00000
101 -4.6639 1.00000
102 -4.6433 1.00000
103 -4.6381 1.00000
104 -4.6373 1.00000
105 -4.6351 1.00000
106 -4.6349 1.00000
107 -4.6335 1.00000
108 -4.6333 1.00000
109 -4.6322 1.00000
110 -4.6290 1.00000
111 -4.6257 1.00000
112 -4.6139 1.00000
113 -4.5763 1.00000
114 -4.5141 1.00000
115 -4.4888 1.00000
116 -4.4873 1.00000
117 -4.4859 1.00000
118 -4.4827 1.00000
119 -4.4801 1.00000
120 -4.3111 1.00000
121 -4.2121 1.00000
122 -4.2071 1.00000
123 -4.2021 1.00000
124 -4.1985 1.00000
125 -4.1933 1.00000
126 -4.1927 1.00000
127 -4.1901 1.00000
128 -4.1868 1.00000
129 -4.1101 1.00000
130 -4.1016 1.00000
131 -4.0918 1.00000
132 -4.0908 1.00000
133 -4.0600 1.00000
134 -4.0482 1.00000
135 -4.0378 1.00000
136 -4.0367 1.00000
137 -4.0318 1.00000
138 -4.0263 1.00000
139 -3.9871 1.00000
140 -3.8897 1.00000
141 -3.8876 1.00000
142 -3.8839 1.00000
143 -3.8825 1.00000
144 -3.8774 1.00000
145 -3.8740 1.00000
146 -3.8729 1.00000
147 -3.8709 1.00000
148 -3.8418 1.00000
149 -3.7586 1.00000
150 -3.7570 1.00000
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152 -3.6642 1.00000
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157 -3.5767 1.00000
158 -3.5698 1.00000
159 -3.5670 1.00000
160 -3.4280 1.00000
161 -3.4116 1.00000
162 -3.4088 1.00000
163 -3.4074 1.00000
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165 -3.3968 1.00000
166 -3.3667 1.00000
167 -3.3219 1.00000
168 -3.3206 1.00000
169 -3.3126 1.00000
170 -3.3054 1.00000
171 -3.3031 1.00000
172 -3.2994 1.00000
173 -3.2873 1.00000
174 -3.2662 1.00000
175 -3.2322 1.00000
176 -3.2266 1.00000
177 -3.2246 1.00000
178 -3.2194 1.00000
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180 -3.2147 1.00000
181 -3.2138 1.00000
182 -3.2120 1.00000
183 -3.2095 1.00000
184 -3.2086 1.00000
185 -3.2054 1.00000
186 -3.2024 1.00000
187 -3.1999 1.00000
188 -3.1963 1.00000
189 -3.1952 1.00000
190 -3.1944 1.00000
191 -3.1918 1.00000
192 -3.1879 1.00000
193 -3.1689 1.00000
194 -3.1357 1.00000
195 -3.0759 1.00000
196 -3.0675 1.00000
197 -3.0665 1.00000
198 -3.0603 1.00000
199 -3.0505 1.00000
200 -3.0419 1.00000
201 -3.0170 1.00000
202 -3.0055 1.00000
203 -3.0043 1.00000
204 -2.9999 1.00000
205 -2.9870 1.00000
206 -2.9621 1.00000
207 -2.9315 1.00000
208 -2.9139 1.00000
209 -2.9120 1.00000
210 -2.9106 1.00000
211 -2.8925 1.00000
212 -2.8859 1.00000
213 -2.8811 1.00000
214 -2.8673 1.00000
215 -2.7686 1.00000
216 -2.6367 1.00000
217 -2.5117 1.00000
218 -2.5101 1.00000
219 -2.5078 1.00000
220 -2.5048 1.00000
221 -2.5027 1.00000
222 -2.5019 1.00000
223 -2.4377 1.00000
224 -2.4361 1.00000
225 -2.4342 1.00000
226 -2.4289 1.00000
227 -2.4270 1.00000
228 -2.4217 1.00000
229 -2.4069 1.00000
230 -2.4034 1.00000
231 -2.4008 1.00000
232 -2.3291 1.00000
233 -2.3200 1.00000
234 -2.3082 1.00000
235 -2.2659 1.00000
236 -2.2422 1.00000
237 -2.2399 1.00000
238 -2.2374 1.00000
239 -2.2355 1.00000
240 -2.2332 1.00000
241 -2.2297 1.00000
242 -2.1435 1.00000
243 -2.1317 1.00000
244 -2.1286 1.00000
245 -2.1247 1.00000
246 -2.0170 1.00000
247 -1.9741 1.00000
248 -1.8692 1.00000
249 -1.8570 1.00000
250 -1.8559 1.00000
251 -1.8450 1.00000
252 -1.8436 1.00000
253 -1.8424 1.00000
254 -1.7897 1.00000
255 -1.7686 1.00000
256 -1.7635 1.00000
257 -1.7528 1.00000
258 -1.7503 1.00000
259 -1.7464 1.00000
260 -1.7446 1.00000
261 -1.7370 1.00000
262 -1.7125 1.00000
263 -1.7109 1.00000
264 -1.7097 1.00000
265 -1.7038 1.00000
266 -1.6995 1.00000
267 -1.6893 1.00000
268 -1.5650 1.00000
269 -1.5487 1.00000
270 -1.5468 1.00000
271 -1.5347 1.00000
272 -1.5304 1.00000
273 -1.5250 1.00000
274 -1.4916 1.00000
275 -1.4672 1.00000
276 -1.4648 1.00000
277 -1.4575 1.00000
278 -1.4444 1.00000
279 -1.4297 1.00000
280 -1.4150 1.00000
281 -1.4130 1.00000
282 -1.4088 1.00000
283 -1.4055 1.00000
284 -1.4031 1.00000
285 -1.3996 1.00000
286 -1.3927 1.00000
287 -1.2780 1.00000
288 -1.2667 1.00000
289 -1.2644 1.00000
290 -1.2595 1.00000
291 -1.2571 1.00000
292 -1.2540 1.00000
293 -1.2333 1.00000
294 -1.1494 1.00000
295 -1.1420 1.00000
296 -1.1375 1.00000
297 -0.9873 1.00000
298 -0.9600 1.00000
299 -0.9408 1.00000
300 -0.7464 1.00000
301 -0.7403 1.00000
302 -0.7326 1.00000
303 -0.7271 1.00000
304 -0.7256 1.00000
305 -0.7192 1.00000
306 -0.7058 1.00000
307 -0.6744 1.00000
308 -0.6731 1.00000
309 -0.5607 1.00000
310 -0.5581 1.00000
311 -0.5328 1.00000
312 -0.5312 1.00000
313 -0.5231 1.00000
314 -0.4935 1.00000
315 -0.4635 1.00000
316 -0.4239 1.00000
317 -0.4152 1.00000
318 -0.3671 1.00000
319 -0.3286 1.00041
320 -0.3239 1.00066
321 -0.3214 1.00083
322 -0.2221 0.91394
323 -0.2091 0.76156
324 -0.1638 0.08928
325 -0.1605 0.06116
326 -0.1571 0.03547
327 -0.1518 0.00525
328 -0.1497 -0.00422
329 -0.1489 -0.00717
330 -0.1484 -0.00907
331 -0.1463 -0.01605
332 -0.1441 -0.02198
333 -0.1428 -0.02513
334 -0.1403 -0.02945
335 -0.1322 -0.03543
336 -0.1012 -0.01328
337 -0.1007 -0.01289
338 -0.0965 -0.01012
339 -0.0215 -0.00001
340 0.0485 -0.00000
341 0.0723 -0.00000
342 0.0764 -0.00000
343 0.0782 -0.00000
344 0.0792 -0.00000
345 0.0806 -0.00000
346 0.0833 -0.00000
347 0.1010 -0.00000
348 0.1027 -0.00000
349 0.1086 -0.00000
350 0.1096 -0.00000
351 0.1126 -0.00000
352 0.1131 -0.00000
353 0.1968 -0.00000
354 0.3712 -0.00000
355 0.3718 -0.00000
356 0.3732 -0.00000
357 0.4046 -0.00000
358 0.4067 -0.00000
359 0.4143 -0.00000
360 0.4474 -0.00000
361 0.7117 -0.00000
362 0.7490 -0.00000
363 0.7984 -0.00000
364 1.5482 0.00000
365 1.8631 0.00000
366 1.8643 0.00000
367 1.8653 0.00000
368 1.8664 0.00000
369 1.8666 0.00000
370 1.8712 0.00000
371 2.1243 0.00000
372 2.1867 0.00000
373 2.1925 0.00000
374 2.2025 0.00000
375 2.2053 0.00000
376 2.2093 0.00000
377 2.2182 0.00000
378 2.2874 0.00000
379 2.3720 0.00000
380 2.3841 0.00000
381 2.3921 0.00000
382 2.3991 0.00000
383 2.4001 0.00000
384 2.4661 0.00000
385 2.5297 0.00000
386 2.5347 0.00000
387 2.5501 0.00000
388 2.7137 0.00000
389 2.8676 0.00000
390 2.8829 0.00000
391 2.9081 0.00000
392 2.9526 0.00000
393 3.4980 0.00000
394 3.5144 0.00000
395 3.5222 0.00000
396 3.5396 0.00000
397 3.6017 0.00000
398 3.6434 0.00000
399 4.4529 0.00000
400 4.4769 0.00000
401 4.4949 0.00000
402 4.5239 0.00000
403 4.5908 0.00000
404 4.7382 0.00000
405 4.9770 0.00000
406 5.2492 0.00000
407 5.3057 0.00000
408 5.3499 0.00000
409 5.3823 0.00000
410 5.4116 0.00000
411 5.4431 0.00000
412 5.4774 0.00000
413 5.6720 0.00000
414 5.7609 0.00000
415 5.7833 0.00000
416 5.8387 0.00000
417 5.8945 0.00000
418 5.9126 0.00000
419 5.9547 0.00000
420 5.9667 0.00000
421 6.0987 0.00000
422 6.1833 0.00000
423 6.2876 0.00000
424 6.3495 0.00000
425 6.3790 0.00000
426 6.4126 0.00000
427 6.4288 0.00000
428 6.4453 0.00000
429 6.6925 0.00000
430 6.7137 0.00000
431 6.7399 0.00000
432 6.7787 0.00000
433 6.8504 0.00000
434 6.8687 0.00000
435 6.9210 0.00000
436 7.0149 0.00000
437 7.1391 0.00000
438 7.1853 0.00000
439 7.1929 0.00000
440 7.2237 0.00000
441 7.3014 0.00000
442 7.3627 0.00000
443 7.3757 0.00000
444 7.3997 0.00000
445 7.4533 0.00000
446 7.4830 0.00000
447 7.5440 0.00000
448 10.5586 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -27.5465 1.00000
2 -22.9382 1.00000
3 -22.2311 1.00000
4 -20.8340 1.00000
5 -13.4712 1.00000
6 -10.5419 1.00000
7 -9.5737 1.00000
8 -9.5492 1.00000
9 -9.0224 1.00000
10 -8.8911 1.00000
11 -8.2814 1.00000
12 -8.2805 1.00000
13 -8.2277 1.00000
14 -7.7557 1.00000
15 -7.5836 1.00000
16 -7.4270 1.00000
17 -7.3901 1.00000
18 -7.3881 1.00000
19 -7.2599 1.00000
20 -7.0977 1.00000
21 -7.0615 1.00000
22 -7.0586 1.00000
23 -7.0529 1.00000
24 -7.0498 1.00000
25 -6.8745 1.00000
26 -6.8721 1.00000
27 -6.8162 1.00000
28 -6.7156 1.00000
29 -6.7141 1.00000
30 -6.6824 1.00000
31 -6.6497 1.00000
32 -6.6474 1.00000
33 -6.5591 1.00000
34 -6.5540 1.00000
35 -6.5162 1.00000
36 -6.4341 1.00000
37 -6.4322 1.00000
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soft charge-density along one line, spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.89943
E6 (eV) : -20.0539
E8 (eV) : -17.8455
% 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 392109.40558391180.66487************ -498.43142 -391.86915 147.93057
Hartree402252.72980401593.53059************ -320.02149 -235.44453 130.03526
E(xc) -2995.78227 -2996.47657 -3014.40254 -0.45545 -0.55960 0.00985
Local ************************811946.52637 802.49588 611.25729 -276.58803
n-local 308.29952 299.42546 248.28320 -3.15645 0.37116 1.45404
augment 3338.57719 3340.06642 3448.78154 0.36692 -0.39968 -0.27852
Kinetic 9899.85358 9900.46701 10176.11926 12.99847 6.24165 -5.45681
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.77461 -39.76297 -26.85030 0.05102 0.01122 -0.03282
-------------------------------------------------------------------------------------
Total -23.41976 -39.50335 18.79014 -6.15253 -10.39164 -2.92646
in kB -12.13277 -20.46499 9.73437 -3.18736 -5.38346 -1.51607
external pressure = -7.62 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
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5.543448940 9.601536190 0.000000000 0.000000000 0.104150001 0.000000000
0.000000000 0.000000000 29.052412550 0.000000000 0.000000000 0.034420549
length of vectors
11.086898730 11.086898726 29.052412550 0.104150001 0.104150001 0.034420549
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.445E+00 0.474E+00 0.288E+04 -.436E+00 -.455E+00 -.288E+04 -.940E-02 -.175E-01 -.118E+01 0.201E-03 0.104E-03 0.192E-03
0.479E+00 0.254E+00 0.288E+04 -.498E+00 -.256E+00 -.288E+04 0.140E-01 -.164E-02 -.120E+01 0.462E-03 -.358E-03 -.126E-03
-.192E+00 -.103E+01 0.106E+04 0.205E+00 0.103E+01 -.106E+04 -.135E-01 -.172E-01 -.187E+00 -.369E-03 0.388E-03 -.123E-02
-.272E+01 -.627E-01 0.107E+04 0.274E+01 0.814E-01 -.107E+04 -.126E-01 -.298E-01 -.184E+00 -.308E-03 0.509E-04 -.139E-02
-.203E+01 -.288E+01 0.107E+04 0.201E+01 0.290E+01 -.107E+04 0.215E-01 0.831E-03 -.184E+00 0.113E-03 0.268E-03 -.147E-02
0.247E-01 0.236E+00 0.106E+04 0.242E-03 -.223E+00 -.106E+04 0.315E-01 -.576E-02 -.118E+00 0.248E-03 -.312E-03 -.115E-02
0.437E+00 0.581E+00 0.106E+04 -.446E+00 -.566E+00 -.106E+04 -.309E-02 -.312E-01 -.163E+00 -.150E-05 0.524E-03 -.112E-02
0.128E+01 0.156E+01 0.106E+04 -.127E+01 -.154E+01 -.106E+04 0.562E-02 -.244E-02 -.144E+00 0.677E-03 -.281E-03 -.104E-02
-.634E+00 -.153E+01 0.106E+04 0.637E+00 0.155E+01 -.106E+04 0.830E-02 -.262E-01 -.190E+00 0.693E-03 0.169E-03 -.130E-02
-.182E+01 0.743E+00 0.106E+04 0.185E+01 -.727E+00 -.106E+04 0.102E-01 -.464E-02 -.197E+00 0.261E-03 -.508E-04 -.122E-02
-.154E+00 -.678E+00 0.107E+04 0.114E+00 0.727E+00 -.107E+04 -.760E-02 -.242E-01 -.156E+00 -.226E-03 -.456E-03 -.154E-02
0.660E+00 -.266E+01 0.107E+04 -.651E+00 0.265E+01 -.107E+04 -.468E-01 -.391E-01 -.109E+00 0.370E-03 -.241E-03 -.156E-02
0.295E+01 0.574E+00 0.107E+04 -.297E+01 -.569E+00 -.107E+04 -.109E-01 0.157E-01 -.530E-01 0.286E-03 -.817E-03 -.131E-02
0.169E+01 -.597E+00 0.107E+04 -.169E+01 0.581E+00 -.107E+04 0.203E-01 -.565E-01 -.842E-01 -.114E-03 -.950E-04 -.136E-02
-.176E+01 0.235E+01 0.107E+04 0.177E+01 -.234E+01 -.107E+04 -.138E-01 -.412E-02 -.188E+00 -.670E-03 0.100E-03 -.138E-02
0.597E+00 0.161E+01 0.106E+04 -.604E+00 -.162E+01 -.106E+04 0.766E-02 -.977E-02 -.195E+00 -.636E-03 0.606E-03 -.122E-02
0.223E+01 0.313E+01 0.107E+04 -.228E+01 -.312E+01 -.107E+04 0.321E-02 -.527E-02 -.158E+00 -.268E-03 -.116E-03 -.121E-02
-.385E+00 0.216E+00 0.106E+04 0.396E+00 -.302E+00 -.106E+04 -.109E-01 -.362E-02 -.226E+00 -.553E-04 0.261E-03 -.142E-02
0.124E+02 0.175E+02 -.754E+03 -.123E+02 -.174E+02 0.753E+03 -.613E-01 -.883E-01 0.289E+00 0.283E-04 -.568E-03 -.169E-02
0.175E+02 -.230E+01 -.756E+03 -.175E+02 0.228E+01 0.756E+03 -.119E+00 -.276E-02 0.144E+00 -.271E-04 -.628E-03 -.140E-02
0.736E+01 0.876E+01 -.770E+03 -.735E+01 -.872E+01 0.770E+03 -.155E-01 -.443E-01 0.459E+00 0.599E-03 -.267E-03 -.135E-02
-.713E+00 -.284E+01 -.765E+03 0.715E+00 0.279E+01 0.764E+03 0.100E-01 0.498E-01 0.485E+00 0.115E-03 0.232E-04 -.146E-02
0.412E+01 0.134E+02 -.767E+03 -.407E+01 -.133E+02 0.767E+03 -.381E-01 -.277E-01 0.424E+00 -.387E-03 0.366E-03 -.171E-02
-.440E+01 -.694E+01 -.774E+03 0.439E+01 0.693E+01 0.774E+03 0.135E-01 0.120E-01 0.474E+00 0.131E-03 0.626E-03 -.175E-02
0.268E+01 0.387E+01 -.774E+03 -.269E+01 -.387E+01 0.774E+03 0.880E-02 -.115E-02 0.466E+00 0.526E-03 0.407E-03 -.170E-02
0.704E+01 -.477E+01 -.768E+03 -.701E+01 0.478E+01 0.768E+03 -.243E-01 -.466E-02 0.458E+00 -.454E-03 0.346E-03 -.137E-02
-.159E+02 -.795E+01 -.748E+03 0.158E+02 0.787E+01 0.748E+03 0.476E-01 0.415E-01 0.436E+00 0.119E-04 -.865E-04 -.189E-02
-.741E+01 0.153E+02 -.742E+03 0.743E+01 -.152E+02 0.741E+03 0.176E-01 -.582E-01 0.513E+00 -.562E-03 -.444E-03 -.184E-02
-.699E+00 -.810E+01 -.739E+03 0.635E+00 0.808E+01 0.738E+03 0.771E-01 0.241E-01 0.176E+00 -.104E-03 -.714E-03 -.183E-02
-.119E+02 0.636E+01 -.765E+03 0.119E+02 -.634E+01 0.764E+03 0.439E-01 0.149E-01 0.429E+00 -.700E-04 -.123E-03 -.151E-02
-.669E+01 -.174E+02 -.760E+03 0.668E+01 0.174E+02 0.760E+03 0.112E-01 0.485E-01 0.476E+00 0.438E-03 0.357E-03 -.184E-02
-.360E+01 -.288E+01 -.773E+03 0.357E+01 0.289E+01 0.773E+03 0.403E-01 -.508E-02 0.500E+00 0.412E-03 0.308E-03 -.138E-02
0.385E+01 -.180E+02 -.762E+03 -.385E+01 0.178E+02 0.762E+03 0.296E-01 0.137E+00 0.311E+00 -.117E-03 0.786E-04 -.146E-02
-.328E+01 0.626E+01 -.767E+03 0.326E+01 -.621E+01 0.767E+03 -.110E-01 -.446E-01 0.462E+00 -.552E-03 0.308E-03 -.144E-02
0.159E+02 0.691E+02 -.243E+04 -.158E+02 -.693E+02 0.243E+04 -.122E+00 0.205E+00 0.903E+00 -.436E-03 -.700E-03 -.135E-02
0.297E+02 0.608E+02 -.260E+04 -.297E+02 -.609E+02 0.259E+04 0.516E-02 0.191E+00 0.988E+00 -.425E-04 0.962E-04 -.128E-02
0.801E+02 0.651E+02 -.253E+04 -.806E+02 -.660E+02 0.253E+04 0.431E+00 0.804E+00 0.181E+01 -.722E-05 -.481E-03 -.107E-02
-.890E+01 0.739E+02 -.257E+04 0.888E+01 -.741E+02 0.257E+04 0.115E-01 0.308E+00 0.897E+00 -.324E-03 -.196E-03 -.109E-02
0.280E+02 -.907E+02 -.244E+04 -.275E+02 0.918E+02 0.244E+04 -.513E+00 -.119E+01 0.226E+01 -.397E-03 -.268E-03 -.862E-03
0.152E+02 -.281E+02 -.260E+04 -.153E+02 0.282E+02 0.260E+04 0.120E+00 -.175E+00 0.923E+00 -.388E-03 0.289E-03 -.672E-03
0.567E+02 -.262E+02 -.258E+04 -.572E+02 0.264E+02 0.258E+04 0.459E+00 -.137E+00 0.127E+01 -.632E-04 -.301E-04 -.755E-03
0.811E+01 0.486E+01 -.263E+04 -.816E+01 -.487E+01 0.263E+04 0.462E-01 0.261E-02 0.941E+00 0.264E-04 0.372E-03 -.943E-03
0.937E+01 0.137E+02 -.263E+04 -.940E+01 -.138E+02 0.263E+04 0.588E-01 0.146E+00 0.980E+00 0.347E-03 0.257E-03 -.908E-03
-.111E+02 0.154E+02 -.261E+04 0.111E+02 -.155E+02 0.261E+04 0.130E+00 0.119E-01 0.100E+01 0.416E-03 -.230E-03 -.803E-03
-.306E+02 0.217E+02 -.262E+04 0.307E+02 -.218E+02 0.262E+04 -.643E-01 0.275E-01 0.973E+00 0.230E-04 -.127E-04 -.725E-03
-.838E+02 0.285E+02 -.251E+04 0.839E+02 -.285E+02 0.251E+04 -.302E+00 -.667E-01 0.836E+00 0.332E-04 -.491E-03 -.103E-02
-.173E+02 -.331E+02 -.262E+04 0.173E+02 0.330E+02 0.262E+04 0.136E-01 0.461E-01 0.954E+00 0.356E-03 0.674E-03 -.101E-02
-.485E+02 -.880E+02 -.248E+04 0.487E+02 0.880E+02 0.248E+04 -.261E+00 0.118E+00 -.292E-01 0.220E-04 0.107E-04 -.108E-02
-.641E+01 -.628E+02 -.260E+04 0.656E+01 0.629E+02 0.260E+04 -.162E+00 -.137E+00 0.933E+00 0.114E-04 0.550E-03 -.688E-03
-.455E+02 -.338E+02 -.260E+04 0.455E+02 0.338E+02 0.260E+04 0.364E-02 -.968E-02 0.941E+00 0.454E-03 0.209E-03 -.878E-03
-.105E+02 0.440E+02 -.265E+03 0.116E+02 -.440E+02 0.265E+03 0.202E+00 0.367E+00 0.798E+00 0.122E-04 -.898E-04 -.920E-04
-.365E+02 -.530E+02 -.211E+03 0.403E+02 0.581E+02 0.195E+03 -.191E+01 -.353E+01 0.992E+01 0.383E-04 0.328E-04 -.160E-03
-.234E+02 0.470E+02 -.305E+03 0.352E+02 -.565E+02 0.309E+03 -.828E+01 0.629E+01 -.314E+01 -.870E-04 -.192E-04 -.990E-04
-.201E+01 -.108E+03 -.333E+03 0.638E+01 0.125E+03 0.338E+03 -.311E+01 -.107E+02 -.312E+01 -.561E-04 0.403E-04 -.421E-04
-.173E+03 -.279E+03 -.161E+04 0.174E+03 0.300E+03 0.160E+04 0.658E+01 -.840E+01 -.317E+01 0.456E-03 -.452E-04 -.240E-03
0.224E+03 -.273E+02 -.182E+04 -.272E+03 0.679E+01 0.180E+04 0.420E+02 0.186E+02 0.145E+02 -.383E-03 -.281E-04 -.385E-03
-.324E+03 0.258E+03 -.169E+04 0.372E+03 -.283E+03 0.169E+04 -.421E+02 0.148E+02 0.267E+01 0.305E-03 -.501E-03 -.472E-04
0.359E+03 0.171E+02 -.176E+04 -.421E+03 -.500E-01 0.175E+04 0.410E+02 -.208E+02 0.170E+02 -.544E-03 -.200E-03 0.752E-04
-.461E+02 0.117E+03 -.199E+04 0.453E+02 -.113E+03 0.201E+04 0.742E+01 -.439E+01 -.362E+01 0.200E-03 -.386E-03 0.423E-03
-----------------------------------------------------------------------------------------------
-.417E+02 0.776E+01 -.332E+02 -.853E-13 0.995E-13 0.111E-10 0.417E+02 -.776E+01 0.332E+02 -.411E-04 -.116E-02 -.655E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.98263 6.35540 0.06221 0.000338 0.008915 -0.242952
9.59677 8.75580 0.06219 0.002717 0.015605 -0.255893
8.21092 6.35538 0.06227 0.009247 0.000789 -0.221650
6.82506 8.75581 0.06223 0.010780 0.019616 -0.232843
12.36847 3.95499 0.06223 -0.008907 -0.002623 -0.237524
10.98264 1.55463 0.06219 0.002393 0.007667 -0.250146
9.59678 3.95501 0.06219 0.012924 0.004275 -0.249080
2.66742 1.55462 0.06216 -0.008080 -0.001078 -0.261458
15.14021 8.75581 0.06226 0.001448 0.017778 -0.223104
13.75433 6.35540 0.06224 -0.008257 0.006743 -0.228879
12.36846 8.75578 0.06225 -0.011042 0.008082 -0.230505
5.43917 6.35540 0.06221 0.001188 0.006333 -0.244327
8.21092 1.55461 0.06220 0.008565 0.000293 -0.248262
6.82507 3.95500 0.06227 0.012222 -0.000594 -0.219503
5.43917 1.55461 0.06224 0.000117 0.000830 -0.230026
4.05329 3.95499 0.06224 -0.005506 -0.003985 -0.228826
12.36847 7.15546 2.32648 -0.000632 -0.010445 0.219555
10.98259 4.75508 2.32646 -0.000368 -0.011084 0.220433
9.59674 7.15552 2.32651 0.000859 0.016701 0.228734
13.75446 4.75514 2.32658 0.056521 0.007206 0.260932
10.98258 9.55585 2.32650 -0.012663 -0.015223 0.230863
4.05333 2.35477 2.32653 0.014695 0.015395 0.243522
8.21090 9.55586 2.32639 0.011849 -0.006086 0.193841
12.36855 2.35476 2.32650 0.042994 0.011201 0.224540
8.21076 4.75514 2.32662 -0.047482 0.023550 0.275987
6.82491 7.15537 2.32661 -0.037789 -0.045800 0.272267
5.43909 4.75517 2.32676 -0.022861 0.019575 0.336908
15.14024 7.15531 2.32664 0.024957 -0.073007 0.283528
9.59670 2.35475 2.32645 -0.004495 0.003076 0.211801
13.75432 9.55583 2.32649 -0.000039 -0.017413 0.225744
6.82493 2.35476 2.32657 -0.040608 0.010521 0.252289
16.52603 9.55566 2.32659 -0.000625 -0.089416 0.267914
5.44082 3.15068 4.59766 -0.011707 0.004495 -0.019703
4.05762 5.54888 4.60190 -0.066065 -0.026283 -0.173108
2.66950 3.14980 4.58737 -0.003863 -0.001978 0.006002
12.36576 5.54513 4.58066 0.012169 0.001029 0.021492
6.82679 0.74925 4.58263 0.012635 0.015104 0.033982
10.98090 7.94723 4.58357 -0.006047 -0.002012 0.025047
4.05116 0.74729 4.58213 0.005605 0.001417 0.015362
13.75265 7.95020 4.58138 0.003410 0.003195 0.027935
9.59482 5.54559 4.58364 0.000257 -0.039599 0.051367
8.21015 3.15106 4.58483 0.038045 -0.016705 -0.013253
6.82096 5.55029 4.60132 0.012512 -0.001526 -0.026358
10.98138 3.14524 4.58314 -0.024295 0.035908 0.068471
8.20887 7.94829 4.58294 0.006042 0.022792 0.017473
1.27743 0.74826 4.57969 0.013172 0.003826 0.039688
5.43748 7.94437 4.59242 0.029731 -0.098632 0.152888
9.59773 0.75068 4.58095 -0.024108 0.005947 0.042988
6.84152 3.92696 6.89534 0.009495 -0.055354 0.082023
5.43789 1.52443 6.88343 -0.023629 0.087673 0.006282
4.04006 3.92512 6.89719 -0.041332 -0.125417 -0.342754
8.21084 1.53315 6.89076 -0.006857 0.118256 0.251628
5.43343 6.35438 6.90855 0.013433 -0.182945 -0.262206
15.12895 8.75504 6.88026 0.024529 -0.039974 0.042074
13.72997 6.34779 6.87573 -0.001380 -0.006542 -0.100824
12.36212 8.74142 6.88791 -0.003419 -0.000949 -0.027569
2.66132 1.53012 6.88377 0.031275 0.061119 0.006215
12.35740 3.93742 6.88538 0.070364 -0.002502 -0.004794
10.98203 1.53883 6.89139 0.016222 -0.019395 -0.057882
9.60489 3.93757 6.89794 -0.222740 -0.072852 0.453751
9.59549 8.73783 6.88849 -0.000964 -0.010435 -0.013825
8.22999 6.34432 6.89551 -0.065482 0.034399 -0.085163
6.83247 8.74921 6.88483 -0.016498 -0.023072 0.024893
10.97983 6.33962 6.89138 -0.002578 0.012722 -0.032383
8.46036 3.26108 9.21930 1.258111 0.382535 0.922957
8.12899 5.47514 9.12923 1.919899 1.625133 -5.491898
5.58957 4.97604 9.41962 3.537771 -3.242808 1.375009
5.14097 6.29075 9.40175 1.273709 6.157819 2.027686
7.95230 5.19799 9.95624 7.018496 12.099857 -5.781766
4.89079 5.48035 9.15957 -5.971653 -1.926247 -3.819845
8.83604 3.63097 10.63669 5.460763 -10.575867 -2.251059
6.50015 4.66848 10.63155 -20.942575 -3.722283 2.145692
7.70169 4.34441 11.04941 6.663087 -0.407248 10.519605
-----------------------------------------------------------------------------------
total drift: -0.000285 0.000077 0.001259
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.0701175475 eV
energy without entropy= -444.0678930331 energy(sigma->0) = -444.06937604
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.377 0.218 7.204 7.798
2 0.377 0.218 7.204 7.798
3 0.376 0.218 7.204 7.798
4 0.376 0.218 7.204 7.798
5 0.376 0.218 7.205 7.799
6 0.377 0.217 7.206 7.800
7 0.377 0.217 7.205 7.799
8 0.376 0.218 7.205 7.798
9 0.377 0.218 7.204 7.798
10 0.377 0.218 7.204 7.798
11 0.377 0.218 7.204 7.798
12 0.377 0.218 7.204 7.798
13 0.377 0.218 7.204 7.798
14 0.377 0.218 7.204 7.798
15 0.377 0.218 7.204 7.798
16 0.377 0.218 7.204 7.798
17 0.367 0.277 7.198 7.842
18 0.367 0.277 7.198 7.842
19 0.367 0.277 7.199 7.843
20 0.366 0.276 7.200 7.842
21 0.367 0.277 7.199 7.843
22 0.367 0.276 7.199 7.842
23 0.367 0.277 7.199 7.843
24 0.367 0.277 7.198 7.842
25 0.366 0.276 7.200 7.842
26 0.367 0.276 7.199 7.842
27 0.366 0.275 7.199 7.840
28 0.366 0.276 7.199 7.842
29 0.367 0.277 7.197 7.842
30 0.367 0.277 7.198 7.843
31 0.367 0.276 7.199 7.842
32 0.367 0.277 7.199 7.843
33 0.364 0.271 7.197 7.833
34 0.364 0.270 7.200 7.835
35 0.365 0.272 7.196 7.833
36 0.365 0.273 7.197 7.835
37 0.365 0.272 7.197 7.835
38 0.365 0.272 7.198 7.834
39 0.365 0.272 7.197 7.834
40 0.365 0.273 7.197 7.835
41 0.365 0.272 7.200 7.837
42 0.366 0.271 7.199 7.836
43 0.364 0.271 7.198 7.833
44 0.366 0.273 7.198 7.837
45 0.365 0.272 7.200 7.837
46 0.366 0.273 7.197 7.836
47 0.366 0.274 7.189 7.829
48 0.366 0.273 7.199 7.837
49 0.371 0.214 7.217 7.802
50 0.375 0.214 7.203 7.793
51 0.365 0.205 7.220 7.791
52 0.373 0.218 7.199 7.791
53 0.358 0.222 7.201 7.780
54 0.376 0.215 7.206 7.796
55 0.374 0.211 7.211 7.796
56 0.376 0.216 7.201 7.793
57 0.376 0.215 7.201 7.792
58 0.375 0.214 7.203 7.793
59 0.375 0.214 7.203 7.792
60 0.373 0.221 7.196 7.790
61 0.376 0.216 7.201 7.793
62 0.381 0.219 7.214 7.814
63 0.375 0.214 7.204 7.794
64 0.376 0.216 7.201 7.793
65 0.698 0.143 0.054 0.896
66 1.228 0.845 0.442 2.516
67 1.293 0.924 0.472 2.689
68 1.308 0.816 0.457 2.581
69 0.145 0.693 0.000 0.839
70 0.146 0.659 0.000 0.806
71 0.155 0.637 0.000 0.792
72 0.155 0.662 0.000 0.817
73 0.489 0.749 0.222 1.460
--------------------------------------------------
tot 29.33 21.83 462.54 513.70
magnetization (x)
# of ion s p d tot
------------------------------------------
1 -0.000 -0.000 -0.000 -0.000
2 -0.000 -0.000 -0.001 -0.001
3 -0.000 -0.000 -0.002 -0.002
4 -0.000 -0.000 0.000 0.000
5 0.000 -0.000 0.000 0.000
6 -0.000 -0.000 -0.002 -0.002
7 -0.000 -0.000 -0.004 -0.005
8 -0.000 0.000 -0.001 -0.001
9 -0.000 -0.000 0.000 0.000
10 -0.000 -0.000 0.000 0.000
11 -0.000 -0.000 0.001 0.001
12 -0.000 -0.000 -0.000 -0.000
13 -0.000 -0.000 -0.002 -0.002
14 0.000 -0.000 -0.001 -0.001
15 -0.000 -0.000 -0.002 -0.002
16 -0.000 -0.000 0.000 0.000
17 -0.000 -0.000 -0.001 -0.001
18 -0.000 0.000 -0.002 -0.002
19 0.000 -0.000 -0.003 -0.003
20 -0.000 -0.000 -0.000 -0.000
21 -0.000 -0.000 0.000 -0.000
22 0.000 -0.000 0.003 0.003
23 0.000 -0.000 0.003 0.003
24 -0.000 -0.000 0.003 0.003
25 0.000 0.000 -0.004 -0.004
26 -0.000 -0.000 -0.001 -0.001
27 -0.000 0.000 -0.001 -0.001
28 -0.000 -0.000 -0.001 -0.001
29 -0.000 0.000 -0.004 -0.004
30 -0.000 0.000 -0.002 -0.002
31 -0.000 0.000 -0.004 -0.004
32 -0.000 -0.000 -0.002 -0.002
33 0.000 -0.000 -0.002 -0.002
34 -0.000 0.000 0.000 0.000
35 -0.000 -0.000 0.001 0.001
36 0.000 0.000 -0.001 -0.001
37 0.000 -0.000 -0.001 -0.001
38 -0.000 -0.000 -0.002 -0.002
39 -0.000 -0.000 0.000 0.000
40 -0.000 0.000 -0.001 -0.001
41 -0.000 -0.000 -0.002 -0.002
42 -0.000 0.000 -0.006 -0.007
43 -0.000 -0.000 -0.002 -0.002
44 -0.000 -0.000 0.002 0.002
45 0.000 -0.000 0.002 0.002
46 -0.000 -0.000 0.001 0.001
47 -0.000 0.000 0.000 0.000
48 0.000 -0.000 -0.001 -0.001
49 0.000 0.000 -0.004 -0.004
50 -0.000 0.000 -0.002 -0.002
51 0.000 0.000 0.000 0.000
52 0.000 0.000 -0.002 -0.002
53 0.000 0.000 0.002 0.002
54 -0.000 0.000 -0.001 -0.001
55 -0.000 -0.000 -0.000 -0.001
56 -0.000 0.000 -0.001 -0.001
57 -0.000 -0.000 -0.001 -0.001
58 -0.000 0.000 -0.001 -0.001
59 -0.000 0.000 -0.001 -0.001
60 0.001 -0.000 0.006 0.006
61 -0.000 0.000 -0.001 -0.001
62 0.000 -0.000 0.002 0.003
63 -0.000 0.000 -0.000 -0.000
64 0.000 0.000 -0.002 -0.002
65 -0.009 -0.000 -0.000 -0.009
66 -0.001 0.014 0.012 0.026
67 -0.000 0.001 0.001 0.002
68 -0.000 0.000 0.000 0.000
69 0.001 0.022 0.000 0.022
70 0.000 0.000 -0.000 0.000
71 0.000 0.002 0.000 0.002
72 0.000 0.021 0.000 0.022
73 0.001 -0.001 -0.000 -0.000
--------------------------------------------------
tot -0.01 0.06 -0.03 0.02
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): 7015.062
User time (sec): 5643.123
System time (sec): 1371.938
Elapsed time (sec): 7019.155
Maximum memory used (kb): 220260.
Average memory used (kb): N/A
Minor page faults: 522300
Major page faults: 8
Voluntary context switches: 3607