./iterations/neb0_image04_iter5_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 22:23:22
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 3 2.77 11 2.77 7 2.77 2 2.77 5 2.77 17 2.78 19 2.78
18 2.78
2 0.410 0.912 0.002- 15 2.77 11 2.77 8 2.77 4 2.77 1 2.77 3 2.77 23 2.78 21 2.78
19 2.78
3 0.410 0.662 0.002- 1 2.77 7 2.77 14 2.77 12 2.77 2 2.77 4 2.77 19 2.78 25 2.78
26 2.78
4 0.160 0.912 0.002- 8 2.77 2 2.77 6 2.77 9 2.77 3 2.77 12 2.77 23 2.77 32 2.78
26 2.78
5 0.910 0.412 0.002- 7 2.77 6 2.77 8 2.77 16 2.77 1 2.77 10 2.77 18 2.78 24 2.78
20 2.78
6 0.910 0.162 0.002- 5 2.77 8 2.77 9 2.77 4 2.77 7 2.77 13 2.77 29 2.78 24 2.78
32 2.78
7 0.660 0.412 0.002- 5 2.77 6 2.77 1 2.77 3 2.77 14 2.77 13 2.77 18 2.78 29 2.78
25 2.78
8 0.160 0.162 0.002- 4 2.77 6 2.77 2 2.77 5 2.77 16 2.77 15 2.77 23 2.78 24 2.78
22 2.78
9 0.910 0.912 0.002- 13 2.77 6 2.77 4 2.77 12 2.77 11 2.77 10 2.77 30 2.78 32 2.78
28 2.78
10 0.910 0.662 0.002- 1 2.77 11 2.77 12 2.77 5 2.77 16 2.77 9 2.77 17 2.78 20 2.78
28 2.78
11 0.660 0.912 0.002- 2 2.77 15 2.77 1 2.77 10 2.77 13 2.77 9 2.77 30 2.78 21 2.78
17 2.78
12 0.160 0.662 0.002- 10 2.77 3 2.77 9 2.77 14 2.77 16 2.77 4 2.77 26 2.78 28 2.78
27 2.78
13 0.660 0.162 0.002- 9 2.77 6 2.77 14 2.77 11 2.77 7 2.77 15 2.77 29 2.78 30 2.78
31 2.78
14 0.410 0.412 0.002- 13 2.77 3 2.77 7 2.77 15 2.77 12 2.77 16 2.77 25 2.78 31 2.78
27 2.78
15 0.410 0.162 0.002- 2 2.77 11 2.77 16 2.77 14 2.77 8 2.77 13 2.77 31 2.78 22 2.78
21 2.78
16 0.160 0.412 0.002- 15 2.77 8 2.77 5 2.77 10 2.77 12 2.77 14 2.77 20 2.78 22 2.78
27 2.78
17 0.743 0.745 0.080- 40 2.76 38 2.76 36 2.77 30 2.77 19 2.77 18 2.77 21 2.77 20 2.77
28 2.77 10 2.78 1 2.78 11 2.78
18 0.743 0.495 0.080- 36 2.76 41 2.76 44 2.77 29 2.77 24 2.77 17 2.77 19 2.77 25 2.77
20 2.77 5 2.78 7 2.78 1 2.78
19 0.493 0.745 0.080- 38 2.76 45 2.76 21 2.77 23 2.77 41 2.77 17 2.77 25 2.77 18 2.77
26 2.77 3 2.78 1 2.78 2 2.78
20 0.993 0.495 0.080- 36 2.76 28 2.77 27 2.77 22 2.77 35 2.77 24 2.77 17 2.77 18 2.77
16 2.78 10 2.78 5 2.78 34 2.78
21 0.493 0.995 0.080- 39 2.76 37 2.76 38 2.77 19 2.77 23 2.77 17 2.77 31 2.77 30 2.77
22 2.77 11 2.78 2 2.78 15 2.78
22 0.243 0.245 0.080- 35 2.77 39 2.77 31 2.77 20 2.77 24 2.77 27 2.77 21 2.77 23 2.77
16 2.78 15 2.78 8 2.78 33 2.78
23 0.243 0.995 0.080- 39 2.76 46 2.76 45 2.77 19 2.77 21 2.77 24 2.77 32 2.77 22 2.77
26 2.77 4 2.77 2 2.78 8 2.78
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 2.78 8 2.78 6 2.78
25 0.493 0.495 0.080- 41 2.76 42 2.77 26 2.77 27 2.77 31 2.77 19 2.77 29 2.77 18 2.77
14 2.78 3 2.78 7 2.78 43 2.78
26 0.243 0.745 0.080- 45 2.76 47 2.77 27 2.77 25 2.77 28 2.77 32 2.77 19 2.77 23 2.77
12 2.78 3 2.78 4 2.78 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 34 2.77 43 2.78
16 2.78 12 2.78 14 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 2.78 10 2.78 9 2.78 34 2.78
29 0.743 0.245 0.080- 44 2.76 42 2.77 48 2.77 18 2.77 30 2.77 31 2.77 25 2.77 24 2.77
32 2.77 13 2.78 7 2.78 6 2.78
30 0.743 0.995 0.080- 37 2.76 48 2.76 40 2.77 17 2.77 32 2.77 21 2.77 29 2.77 31 2.77
28 2.77 9 2.78 11 2.78 13 2.78
31 0.493 0.245 0.080- 42 2.76 37 2.77 22 2.77 27 2.77 25 2.77 21 2.77 29 2.77 30 2.77
33 2.77 15 2.78 14 2.78 13 2.78
32 0.993 0.995 0.080- 46 2.76 48 2.76 26 2.77 28 2.77 30 2.77 23 2.77 29 2.77 24 2.77
9 2.78 4 2.78 6 2.78 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 2.77 22 2.78 39 2.78
27 2.78 51 2.80 49 2.80 50 2.81
34 0.077 0.578 0.158- 43 2.76 47 2.76 33 2.77 35 2.77 27 2.77 40 2.78 36 2.78 20 2.78
28 2.78 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 34 2.77 20 2.77 39 2.77 44 2.78
46 2.78 51 2.79 58 2.80 57 2.81
36 0.827 0.578 0.158- 18 2.76 20 2.76 17 2.77 35 2.77 44 2.77 41 2.77 38 2.77 40 2.78
34 2.78 55 2.79 64 2.81 58 2.81
37 0.577 0.078 0.158- 30 2.76 21 2.76 31 2.77 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 2.76 21 2.77 40 2.77 45 2.77 36 2.77 39 2.77 41 2.77
37 2.78 56 2.80 61 2.80 64 2.81
39 0.327 0.078 0.158- 23 2.76 21 2.76 22 2.77 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 0.827 0.828 0.158- 17 2.76 28 2.76 30 2.77 37 2.77 38 2.77 47 2.77 48 2.77 34 2.78
36 2.78 54 2.80 55 2.80 56 2.81
41 0.577 0.578 0.158- 25 2.76 18 2.76 42 2.77 36 2.77 44 2.77 19 2.77 38 2.77 43 2.77
45 2.77 62 2.80 64 2.81 60 2.82
42 0.577 0.328 0.158- 31 2.76 29 2.77 41 2.77 25 2.77 33 2.77 44 2.77 37 2.77 48 2.77
43 2.77 49 2.80 60 2.81 52 2.82
43 0.326 0.578 0.158- 34 2.76 47 2.76 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 2.76 23 2.77 43 2.77 47 2.77 39 2.77 38 2.77 46 2.77
41 2.77 63 2.80 61 2.80 62 2.81
46 0.076 0.078 0.158- 32 2.76 23 2.76 24 2.77 48 2.77 44 2.77 45 2.77 39 2.77 47 2.78
35 2.78 57 2.80 59 2.81 63 2.81
47 0.077 0.827 0.158- 43 2.76 34 2.76 28 2.77 26 2.77 45 2.77 40 2.77 46 2.78 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 29 2.77 46 2.77 37 2.77 42 2.77 40 2.77
47 2.78 54 2.80 59 2.81 52 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 2.79 55 2.80 33 2.80 53 2.80 49 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 2.53 63 2.77 54 2.78 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 2.78 55 2.78 63 2.79 40 2.80 47 2.80
48 2.80
55 0.908 0.661 0.237- 64 2.75 56 2.76 58 2.77 54 2.78 36 2.79 53 2.79 34 2.79 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 2.77 51 2.77 64 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 2.77 57 2.77 60 2.77 63 2.77 52 2.77 48 2.81 46 2.81
44 2.81
60 0.661 0.410 0.238- 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 0.411 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 2.36 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- 55 2.75 62 2.75 61 2.77 60 2.77 58 2.77 56 2.77 41 2.81 36 2.81
38 2.81
65 0.593 0.340 0.318- 71 1.49 66 2.24 60 2.68
66 0.448 0.571 0.313- 69 0.86 65 2.24 62 2.36
67 0.249 0.515 0.325- 70 0.97 68 1.45 72 1.46
68 0.134 0.658 0.324- 70 0.96 67 1.45 53 2.53
69 0.446 0.549 0.341- 66 0.86
70 0.153 0.568 0.314- 68 0.96 67 0.97
71 0.614 0.371 0.366- 65 1.49
72 0.329 0.485 0.367- 67 1.46
73 0.474 0.452 0.383-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6659
direct lattice vectors reciprocal lattice vectors
11.086898730 0.000000000 0.000000000 0.090196549 -0.052074996 0.000000000
5.543448940 9.601536190 0.000000000 0.000000000 0.104150001 0.000000000
0.000000000 0.000000000 29.052412550 0.000000000 0.000000000 0.034420549
length of vectors
11.086898730 11.086898726 29.052412550 0.104150001 0.104150001 0.034420549
position of ions in fractional coordinates (direct lattice)
0.659702610 0.661967910 0.002061020
0.409700870 0.911974370 0.002056970
0.409713290 0.661960210 0.002068140
0.159705120 0.911978620 0.002063970
0.909700460 0.411955970 0.002062940
0.909705550 0.161966420 0.002058460
0.659714420 0.411963400 0.002058600
0.159698920 0.161958440 0.002054650
0.909698870 0.911976560 0.002067350
0.909695930 0.661965950 0.002065320
0.659693240 0.911966760 0.002065310
0.159703190 0.661965450 0.002060780
0.659714100 0.161958940 0.002059180
0.409716740 0.411958990 0.002068750
0.409705290 0.161959930 0.002065320
0.159702900 0.411955550 0.002065490
0.743044100 0.745279890 0.080111470
0.743042690 0.495279550 0.080111190
0.493031760 0.745305260 0.080114800
0.993082910 0.495299780 0.080125150
0.493035210 0.995276440 0.080115070
0.243044490 0.245306630 0.080119260
0.243052550 0.995283800 0.080101960
0.993067270 0.245303570 0.080113590
0.492987270 0.495311680 0.080130020
0.243028520 0.745243900 0.080128730
0.243008550 0.495310870 0.080149870
0.993095410 0.745217220 0.080132740
0.743029690 0.245295610 0.080108470
0.743046950 0.995272730 0.080113360
0.492998730 0.245302280 0.080122670
0.993080930 0.995201900 0.080127200
0.326719890 0.328194620 0.158228600
0.077061060 0.577936280 0.158337110
0.076826640 0.328102130 0.157889160
0.826661870 0.577578020 0.157655260
0.576809110 0.078092980 0.157723310
0.576655920 0.827751780 0.157754510
0.326560770 0.077875260 0.157703120
0.826509070 0.828063240 0.157678940
0.576717980 0.577591700 0.157764280
0.576545340 0.328208990 0.157784420
0.326277860 0.578112060 0.158345690
0.826738060 0.327651040 0.157749070
0.326568800 0.827880280 0.157731520
0.076331170 0.077983660 0.157623930
0.076858460 0.827388700 0.158085340
0.826644070 0.078231570 0.157671640
0.412684590 0.409010740 0.237323530
0.411130410 0.158874710 0.236909650
0.160092860 0.408765600 0.237316770
0.660774090 0.159817490 0.237226130
0.159329960 0.661727010 0.237701140
0.908776590 0.911844340 0.236814760
0.907912280 0.661175970 0.236622420
0.659887900 0.910464770 0.237057340
0.160432130 0.159443020 0.236921880
0.909656590 0.410134790 0.236975750
0.910492760 0.160304560 0.237169730
0.661227420 0.410095260 0.237517930
0.410534070 0.910082610 0.237081110
0.411939860 0.660833160 0.237305640
0.160715810 0.911253210 0.236965190
0.660268140 0.660332060 0.237175960
0.592792920 0.340062890 0.317698790
0.448252930 0.570831060 0.312894300
0.248511950 0.515058340 0.324553340
0.134149540 0.658269130 0.324072320
0.446121450 0.549370670 0.341239490
0.152846090 0.567940660 0.314343760
0.614368690 0.371288570 0.365963410
0.328981510 0.485032260 0.367012360
0.473849040 0.451739670 0.383265010
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)
0.65970261 0.66196791 0.00206102
0.40970087 0.91197437 0.00205697
0.40971329 0.66196021 0.00206814
0.15970512 0.91197862 0.00206397
0.90970046 0.41195597 0.00206294
0.90970555 0.16196642 0.00205846
0.65971442 0.41196340 0.00205860
0.15969892 0.16195844 0.00205465
0.90969887 0.91197656 0.00206735
0.90969593 0.66196595 0.00206532
0.65969324 0.91196676 0.00206531
0.15970319 0.66196545 0.00206078
0.65971410 0.16195894 0.00205918
0.40971674 0.41195899 0.00206875
0.40970529 0.16195993 0.00206532
0.15970290 0.41195555 0.00206549
0.74304410 0.74527989 0.08011147
0.74304269 0.49527955 0.08011119
0.49303176 0.74530526 0.08011480
0.99308291 0.49529978 0.08012515
0.49303521 0.99527644 0.08011507
0.24304449 0.24530663 0.08011926
0.24305255 0.99528380 0.08010196
0.99306727 0.24530357 0.08011359
0.49298727 0.49531168 0.08013002
0.24302852 0.74524390 0.08012873
0.24300855 0.49531087 0.08014987
0.99309541 0.74521722 0.08013274
0.74302969 0.24529561 0.08010847
0.74304695 0.99527273 0.08011336
0.49299873 0.24530228 0.08012267
0.99308093 0.99520190 0.08012720
0.32671989 0.32819462 0.15822860
0.07706106 0.57793628 0.15833711
0.07682664 0.32810213 0.15788916
0.82666187 0.57757802 0.15765526
0.57680911 0.07809298 0.15772331
0.57665592 0.82775178 0.15775451
0.32656077 0.07787526 0.15770312
0.82650907 0.82806324 0.15767894
0.57671798 0.57759170 0.15776428
0.57654534 0.32820899 0.15778442
0.32627786 0.57811206 0.15834569
0.82673806 0.32765104 0.15774907
0.32656880 0.82788028 0.15773152
0.07633117 0.07798366 0.15762393
0.07685846 0.82738870 0.15808534
0.82664407 0.07823157 0.15767164
0.41268459 0.40901074 0.23732353
0.41113041 0.15887471 0.23690965
0.16009286 0.40876560 0.23731677
0.66077409 0.15981749 0.23722613
0.15932996 0.66172701 0.23770114
0.90877659 0.91184434 0.23681476
0.90791228 0.66117597 0.23662242
0.65988790 0.91046477 0.23705734
0.16043213 0.15944302 0.23692188
0.90965659 0.41013479 0.23697575
0.91049276 0.16030456 0.23716973
0.66122742 0.41009526 0.23751793
0.41053407 0.91008261 0.23708111
0.41193986 0.66083316 0.23730564
0.16071581 0.91125321 0.23696519
0.66026814 0.66033206 0.23717596
0.59279292 0.34006289 0.31769879
0.44825293 0.57083106 0.31289430
0.24851195 0.51505834 0.32455334
0.13414954 0.65826913 0.32407232
0.44612145 0.54937067 0.34123949
0.15284609 0.56794066 0.31434376
0.61436869 0.37128857 0.36596341
0.32898151 0.48503226 0.36701236
0.47384904 0.45173967 0.38326501
position of ions in cartesian coordinates (Angst):
10.98364134 6.35590884 0.05987760
9.59779541 8.75635492 0.05975994
8.21199238 6.35583491 0.06008446
6.82614141 8.75639572 0.05996331
12.36941376 3.95541015 0.05993338
10.98366589 1.55512644 0.05980323
9.59788504 3.95548149 0.05980730
2.66837410 1.55504982 0.05969254
15.14123474 8.75637595 0.06006151
13.75528109 6.35589003 0.06000253
12.36939331 8.75628185 0.06000224
5.44018477 6.35588522 0.05987063
8.21199453 1.55505462 0.05982415
6.82616163 3.95543915 0.06010218
5.44017766 1.55506413 0.06000253
4.05426444 3.95540612 0.06000747
12.36947570 7.15583184 2.32743148
10.98359595 4.75544452 2.32742334
9.59775485 7.15607543 2.32752822
13.75587869 4.75563876 2.32782891
10.98349557 9.55618276 2.32753607
4.05445443 2.35532049 2.32765779
8.21200393 9.55625343 2.32715519
12.36986407 2.35529110 2.32749307
8.21143495 4.75575302 2.32797040
6.82565410 7.15548628 2.32793292
5.43994170 4.75574524 2.32854709
15.14142185 7.15523011 2.32804942
9.59767862 2.35521468 2.32734432
13.75532985 9.55614714 2.32748639
6.82564766 2.35527872 2.32775686
16.52703862 9.55546706 2.32788847
5.44164045 3.15117252 4.59692256
4.05812843 5.54907611 4.60007504
2.67058658 3.15028448 4.58706101
12.36689070 5.54563626 4.58026565
6.82792864 0.74981257 4.58224267
10.98192551 7.94768867 4.58314911
4.05224371 0.74772213 4.58165610
13.75374865 7.95067917 4.58095362
9.59586394 5.54576761 4.58343295
8.21150958 3.15131050 4.58401806
6.82214428 5.55076387 4.60032431
10.98227796 3.14595332 4.58299106
8.20994727 7.94892247 4.58248119
1.27857439 0.74876293 4.57935544
5.43870897 7.94420255 4.59276052
9.59859180 0.75114325 4.58074153
6.84272241 3.92713142 6.89482110
5.43887506 1.52544128 6.88279689
4.04090456 3.92477770 6.89462471
8.21187551 1.53449341 6.89199140
5.43472502 6.35359583 6.90579158
15.13027656 8.75510643 6.88004011
13.73112673 6.34830500 6.87445216
12.36322528 8.74186044 6.88708764
2.66255902 1.53089793 6.88315220
12.35883176 3.93792403 6.88471725
10.98318117 1.53917003 6.89035284
9.60430358 3.93754448 6.90046889
9.59654614 8.73819112 6.88777822
8.23043039 6.34501350 6.89430135
6.83332555 8.74943067 6.88441046
10.98084306 6.34020217 6.89053384
8.45735634 3.26512615 9.22991631
8.13410767 5.48085508 9.09033429
5.61042643 4.94535129 9.42905753
5.13638368 6.32039487 9.41508274
7.99151160 5.27480237 9.91383044
4.84293917 5.45310280 9.13244460
8.86966268 3.56494064 10.63211997
6.33613625 4.65705480 10.66259449
7.75771211 4.33739479 11.13477319
--------------------------------------------------------------------------------------------------------
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 4591 (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) : 0.4249314E+04 (-0.2540057E+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] -14357.405782
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.010879 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66321664
Ewald energy TEWEN = 356287.08094396
-Hartree energ DENC = -406753.85227770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.79892619
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00060385
eigenvalues EBANDS = 2472.82012865
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4249.31409860 eV
energy without entropy = 4249.31349475 energy(sigma->0) = 4249.31389732
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11032
total energy-change (2. order) :-0.4345951E+04 (-0.3942732E+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] -14357.405782
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.010879 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66321664
Ewald energy TEWEN = 356287.08094396
-Hartree energ DENC = -406753.85227770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.79892619
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00109018
eigenvalues EBANDS = -1873.12923660
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.63696067 eV
energy without entropy = -96.63587049 energy(sigma->0) = -96.63659728
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10224
total energy-change (2. order) :-0.3256839E+03 (-0.3044662E+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] -14357.405782
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.010879 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66321664
Ewald energy TEWEN = 356287.08094396
-Hartree energ DENC = -406753.85227770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.79892619
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00483763
eigenvalues EBANDS = -2198.81911377
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -422.32091004 eV
energy without entropy = -422.32574766 energy(sigma->0) = -422.32252258
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10808
total energy-change (2. order) :-0.8614427E+01 (-0.8515635E+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] -14357.405782
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.010879 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66321664
Ewald energy TEWEN = 356287.08094396
-Hartree energ DENC = -406753.85227770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.79892619
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00799939
eigenvalues EBANDS = -2207.43670257
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.93533707 eV
energy without entropy = -430.94333646 energy(sigma->0) = -430.93800353
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11248
total energy-change (2. order) :-0.3025553E+00 (-0.3016700E+00)
number of electron 674.0000011 magnetization 69.8500357
augmentation part 188.6097587 magnetization 54.0159656
DIPCOR: dipole corrections for dipol
direction 3 min pos 233,
dipolmoment 0.000000 0.000000 -0.000355 electrons x Angstroem
Tr[quadrupol] -14357.405782
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.010879 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10282E+02 rms(broyden)= 0.10282E+02
rms(prec ) = 0.10355E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66321664
Ewald energy TEWEN = 356287.08094396
-Hartree energ DENC = -406753.85227770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.79892619
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00836744
eigenvalues EBANDS = -2207.73962591
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -431.23789236 eV
energy without entropy = -431.24625980 energy(sigma->0) = -431.24068151
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9689
total energy-change (2. order) : 0.4852065E+02 (-0.1096387E+02)
number of electron 674.0000011 magnetization 67.2831439
augmentation part 199.6900960 magnetization 51.2458611
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.780961 electrons x Angstroem
Tr[quadrupol] -14346.649388
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017843 eV
added-field ion interaction 4.000243 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76621E+01 rms(broyden)= 0.76609E+01
rms(prec ) = 0.83290E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8519
0.8519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.63473814
Ewald energy TEWEN = 356287.08094396
-Hartree energ DENC = -405980.81684242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 379.08692384
PAW double counting = 52316.94980112 -50609.02853493
entropy T*S EENTRO = -0.00061586
eigenvalues EBANDS = -2852.57429048
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.71724333 eV
energy without entropy = -382.71662747 energy(sigma->0) = -382.71703804
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11749
total energy-change (2. order) :-0.5176562E+03 (-0.5533428E+02)
number of electron 674.0000010 magnetization 65.8406958
augmentation part 179.9190547 magnetization 47.0919526
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -7.479805 electrons x Angstroem
Tr[quadrupol] -14353.849771
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.636775 eV
added-field ion interaction -328.434351 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16737E+02 rms(broyden)= 0.16736E+02
rms(prec ) = 0.22275E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5478
0.9849 0.1107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1023.58121103
Ewald energy TEWEN = 356287.08094396
-Hartree energ DENC = -406772.95458440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.22746270
PAW double counting = 56077.98906402 -54399.60200289
entropy T*S EENTRO = 0.00644588
eigenvalues EBANDS = -2204.65260857
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -900.37343497 eV
energy without entropy = -900.37988085 energy(sigma->0) = -900.37558360
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9884
total energy-change (2. order) : 0.4061433E+03 (-0.9867163E+01)
number of electron 674.0000011 magnetization 62.6899270
augmentation part 194.1797246 magnetization 50.9178314
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.573863 electrons x Angstroem
Tr[quadrupol] -14359.467455
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009634 eV
added-field ion interaction 20.061418 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91912E+01 rms(broyden)= 0.91910E+01
rms(prec ) = 0.10368E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6104
1.3482 0.3270 0.1558
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.70412096
Ewald energy TEWEN = 356287.08094396
-Hartree energ DENC = -406576.32948320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.82964790
PAW double counting = 58118.70954621 -56463.62054869
entropy T*S EENTRO = -0.00480876
eigenvalues EBANDS = -2321.55019585
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -494.23014415 eV
energy without entropy = -494.22533539 energy(sigma->0) = -494.22854123
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10274
total energy-change (2. order) : 0.3714648E+02 (-0.7976023E+01)
number of electron 674.0000011 magnetization 60.3563388
augmentation part 198.9915401 magnetization 47.5624604
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -1.595428 electrons x Angstroem
Tr[quadrupol] -14335.483825
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.074467 eV
added-field ion interaction -79.574748 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76472E+01 rms(broyden)= 0.76470E+01
rms(prec ) = 0.10818E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6918
1.6927 0.6317 0.3262 0.1165
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1274.00312327
Ewald energy TEWEN = 356287.08094396
-Hartree energ DENC = -405831.40939070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.47228108
PAW double counting = 61311.30965848 -59689.01637172
entropy T*S EENTRO = -0.00256049
eigenvalues EBANDS = -2903.47197996
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -457.08366277 eV
energy without entropy = -457.08110228 energy(sigma->0) = -457.08280927
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10252
total energy-change (2. order) : 0.8916185E+02 (-0.4234512E+01)
number of electron 674.0000011 magnetization 58.5780787
augmentation part 200.3935877 magnetization 43.3566787
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -1.447892 electrons x Angstroem
Tr[quadrupol] -14373.818034
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.061331 eV
added-field ion interaction -72.216173 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29210E+01 rms(broyden)= 0.29205E+01
rms(prec ) = 0.31426E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6776
1.8517 0.5590 0.5590 0.3013 0.1171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1281.37483322
Ewald energy TEWEN = 356287.08094396
-Hartree energ DENC = -406650.07769030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.75508471
PAW double counting = 61858.05547422 -60232.96696588
entropy T*S EENTRO = 0.01193913
eigenvalues EBANDS = -2008.10606419
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -367.92181182 eV
energy without entropy = -367.93375095 energy(sigma->0) = -367.92579153
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10116
total energy-change (2. order) : 0.4414139E+01 (-0.1914275E+01)
number of electron 674.0000012 magnetization 56.8080022
augmentation part 200.7924310 magnetization 41.0853513
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -1.461619 electrons x Angstroem
Tr[quadrupol] -14373.105279
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.062500 eV
added-field ion interaction -51.096098 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24443E+01 rms(broyden)= 0.24441E+01
rms(prec ) = 0.25502E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6717
2.0636 0.5831 0.5831 0.1171 0.4145 0.2690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1302.49373990
Ewald energy TEWEN = 356287.08094396
-Hartree energ DENC = -406600.59788993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.18294344
PAW double counting = 62429.91272666 -60808.67023671
entropy T*S EENTRO = -0.00824798
eigenvalues EBANDS = -2070.85228549
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.50767284 eV
energy without entropy = -363.49942486 energy(sigma->0) = -363.50492351
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10339
total energy-change (2. order) : 0.5989524E-01 (-0.5200181E+00)
number of electron 674.0000012 magnetization 55.3093780
augmentation part 201.2473197 magnetization 38.1129463
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.426292 electrons x Angstroem
Tr[quadrupol] -14370.301247
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005316 eV
added-field ion interaction -13.630669 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19741E+01 rms(broyden)= 0.19739E+01
rms(prec ) = 0.24612E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6639
2.1700 0.5930 0.5930 0.5882 0.1170 0.2930 0.2930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.01635177
Ewald energy TEWEN = 356287.08094396
-Hartree energ DENC = -406511.69727364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.32288232
PAW double counting = 62980.15276990 -61363.48521134
entropy T*S EENTRO = 0.00578829
eigenvalues EBANDS = -2191.79466217
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.44777760 eV
energy without entropy = -363.45356589 energy(sigma->0) = -363.44970703
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10231
total energy-change (2. order) :-0.5504986E+01 (-0.3751471E+00)
number of electron 674.0000011 magnetization 54.0191031
augmentation part 201.5535954 magnetization 38.8242158
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.127582 electrons x Angstroem
Tr[quadrupol] -14363.884210
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000476 eV
added-field ion interaction 4.079417 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18358E+01 rms(broyden)= 0.18330E+01
rms(prec ) = 0.20000E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6438
2.1262 0.6693 0.6693 0.6152 0.1170 0.3801 0.2865 0.2865
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.73127828
Ewald energy TEWEN = 356287.08094396
-Hartree energ DENC = -406400.54107029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.67118200
PAW double counting = 63275.90010663 -61662.16982927
entropy T*S EENTRO = 0.00525104
eigenvalues EBANDS = -2318.58125938
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -368.95276372 eV
energy without entropy = -368.95801476 energy(sigma->0) = -368.95451407
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10045
total energy-change (2. order) :-0.7045356E+00 (-0.1550868E+00)
number of electron 674.0000012 magnetization 52.0884408
augmentation part 200.7846026 magnetization 36.0308427
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.095332 electrons x Angstroem
Tr[quadrupol] -14362.314258
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000266 eV
added-field ion interaction 2.763786 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13025E+01 rms(broyden)= 0.12999E+01
rms(prec ) = 0.14064E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6576
1.8937 0.9987 0.9987 0.5461 0.5461 0.1170 0.2882 0.2882 0.2421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.41585780
Ewald energy TEWEN = 356287.08094396
-Hartree energ DENC = -406390.88494244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.86211557
PAW double counting = 63141.94973116 -61525.90320192
entropy T*S EENTRO = -0.00298958
eigenvalues EBANDS = -2329.12544717
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.65729931 eV
energy without entropy = -369.65430973 energy(sigma->0) = -369.65630278
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10592
total energy-change (2. order) :-0.6974050E+01 (-0.1744060E+00)
number of electron 674.0000011 magnetization 50.3110221
augmentation part 200.6555833 magnetization 34.9077477
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.178485 electrons x Angstroem
Tr[quadrupol] -14357.913650
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000932 eV
added-field ion interaction 10.499838 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14430E+01 rms(broyden)= 0.14429E+01
rms(prec ) = 0.17044E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6580
1.6517 1.2732 1.2732 0.4813 0.4813 0.4544 0.1170 0.3158 0.3158 0.2166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.15124342
Ewald energy TEWEN = 356287.08094396
-Hartree energ DENC = -406316.48348932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.19679154
PAW double counting = 62862.47324998 -61242.98327683
entropy T*S EENTRO = -0.00998887
eigenvalues EBANDS = -2417.00745604
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.63134884 eV
energy without entropy = -376.62135998 energy(sigma->0) = -376.62801922
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10884
total energy-change (2. order) :-0.4734538E+01 (-0.1602344E+00)
number of electron 674.0000011 magnetization 48.4570455
augmentation part 201.0317166 magnetization 33.8142360
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.376621 electrons x Angstroem
Tr[quadrupol] -14355.003332
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004150 eV
added-field ion interaction 25.526847 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18490E+01 rms(broyden)= 0.18460E+01
rms(prec ) = 0.21396E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6693
1.6798 1.6798 1.1077 0.6860 0.5526 0.5526 0.2992 0.2992 0.1170 0.1940
0.1940
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.17503527
Ewald energy TEWEN = 356287.08094396
-Hartree energ DENC = -406255.06796269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.10856008
PAW double counting = 62836.78085096 -61216.68152762
entropy T*S EENTRO = -0.01546722
eigenvalues EBANDS = -2496.69695239
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.36588635 eV
energy without entropy = -381.35041913 energy(sigma->0) = -381.36073061
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10602
total energy-change (2. order) : 0.4505644E+00 (-0.9766819E-01)
number of electron 674.0000011 magnetization 46.4851001
augmentation part 200.7644757 magnetization 31.5664118
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.338581 electrons x Angstroem
Tr[quadrupol] -14355.969675
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003354 eV
added-field ion interaction 24.968957 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13617E+01 rms(broyden)= 0.13616E+01
rms(prec ) = 0.15623E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6773
1.9026 1.9026 0.8300 0.8300 0.5874 0.5874 0.1170 0.3635 0.2778 0.2685
0.2685 0.1928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.61794088
Ewald energy TEWEN = 356287.08094396
-Hartree energ DENC = -406280.88001029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.31864173
PAW double counting = 62831.08364035 -61210.16981395
entropy T*S EENTRO = -0.01477212
eigenvalues EBANDS = -2470.90252584
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.91532197 eV
energy without entropy = -380.90054985 energy(sigma->0) = -380.91039793
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11081
total energy-change (2. order) :-0.3853467E+01 (-0.9794121E-01)
number of electron 674.0000011 magnetization 45.8954566
augmentation part 200.5593313 magnetization 31.2198968
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.440159 electrons x Angstroem
Tr[quadrupol] -14356.011602
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005668 eV
added-field ion interaction 31.146602 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10153E+01 rms(broyden)= 0.10144E+01
rms(prec ) = 0.11027E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6336
1.9205 1.9205 0.8174 0.8174 0.5858 0.5858 0.3107 0.3107 0.2608 0.2608
0.1170 0.1901 0.1390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1384.79327170
Ewald energy TEWEN = 356287.08094396
-Hartree energ DENC = -406283.19562356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.17946382
PAW double counting = 62783.93106499 -61162.61567997
entropy T*S EENTRO = -0.00948969
eigenvalues EBANDS = -2475.88337385
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.76878928 eV
energy without entropy = -384.75929959 energy(sigma->0) = -384.76562605
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10141
total energy-change (2. order) :-0.2191205E+01 (-0.1546745E-01)
number of electron 674.0000011 magnetization 44.2368812
augmentation part 200.5497263 magnetization 29.7184250
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.486155 electrons x Angstroem
Tr[quadrupol] -14355.739594
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006914 eV
added-field ion interaction 34.401368 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93473E+00 rms(broyden)= 0.93464E+00
rms(prec ) = 0.10182E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6948
2.0030 2.0030 0.7970 0.7970 0.7941 0.7941 0.5466 0.5466 0.1170 0.3288
0.2814 0.2814 0.2438 0.1938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1388.04679157
Ewald energy TEWEN = 356287.08094396
-Hartree energ DENC = -406274.88215319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.30404153
PAW double counting = 62761.62624049 -61140.29876590
entropy T*S EENTRO = -0.01029678
eigenvalues EBANDS = -2487.77742883
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.95999385 eV
energy without entropy = -386.94969707 energy(sigma->0) = -386.95656159
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11611
total energy-change (2. order) :-0.2820564E+01 (-0.4612100E-01)
number of electron 674.0000011 magnetization 40.2224390
augmentation part 200.5758476 magnetization 26.3422796
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.537415 electrons x Angstroem
Tr[quadrupol] -14355.160192
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008449 eV
added-field ion interaction 36.425250 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94265E+00 rms(broyden)= 0.94262E+00
rms(prec ) = 0.10379E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7345
2.1968 2.1968 1.0751 1.0751 0.7752 0.7752 0.5827 0.5827 0.4005 0.1170
0.2882 0.2882 0.2484 0.1935 0.2215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1390.06913825
Ewald energy TEWEN = 356287.08094396
-Hartree energ DENC = -406262.16658053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.21268124
PAW double counting = 62724.21209971 -61102.97366788
entropy T*S EENTRO = -0.00963265
eigenvalues EBANDS = -2503.15617319
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.78055778 eV
energy without entropy = -389.77092513 energy(sigma->0) = -389.77734690
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13253
total energy-change (2. order) :-0.4197872E+01 (-0.1579064E+00)
number of electron 674.0000011 magnetization 38.5696240
augmentation part 200.6423467 magnetization 26.1153591
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.616707 electrons x Angstroem
Tr[quadrupol] -14354.447083
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011127 eV
added-field ion interaction 38.119471 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80344E+00 rms(broyden)= 0.80341E+00
rms(prec ) = 0.86152E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7238
2.2727 2.2727 1.1042 1.1042 0.7200 0.7200 0.6011 0.6011 0.5286 0.1170
0.3267 0.2909 0.2909 0.2269 0.1926 0.2113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1391.76068170
Ewald energy TEWEN = 356287.08094396
-Hartree energ DENC = -406248.00665254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.02351832
PAW double counting = 62666.38924278 -61045.34103933
entropy T*S EENTRO = -0.01100626
eigenvalues EBANDS = -2519.82475142
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.97842947 eV
energy without entropy = -393.96742321 energy(sigma->0) = -393.97476072
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11483
total energy-change (2. order) :-0.1497039E+01 (-0.3288976E-01)
number of electron 674.0000011 magnetization 37.6535930
augmentation part 200.5786196 magnetization 25.7721370
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.599457 electrons x Angstroem
Tr[quadrupol] -14354.851291
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010513 eV
added-field ion interaction 35.264671 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67628E+00 rms(broyden)= 0.67627E+00
rms(prec ) = 0.71071E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7144
2.2996 2.2996 1.1294 1.1294 0.7030 0.7030 0.6408 0.6408 0.4871 0.4871
0.1170 0.2847 0.2847 0.2990 0.2460 0.1950 0.1981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1388.90649590
Ewald energy TEWEN = 356287.08094396
-Hartree energ DENC = -406261.03125188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.70488718
PAW double counting = 62637.10225951 -61015.76272235
entropy T*S EENTRO = -0.01477101
eigenvalues EBANDS = -2504.41194345
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.47546883 eV
energy without entropy = -395.46069782 energy(sigma->0) = -395.47054516
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10931
total energy-change (2. order) :-0.6922813E+00 (-0.1492725E-01)
number of electron 674.0000011 magnetization 34.9755409
augmentation part 200.4947656 magnetization 23.4411988
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.539376 electrons x Angstroem
Tr[quadrupol] -14355.418690
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008511 eV
added-field ion interaction 30.120920 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60994E+00 rms(broyden)= 0.60994E+00
rms(prec ) = 0.64041E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7589
2.3938 2.3938 1.3895 1.3895 0.8039 0.8039 0.6171 0.6171 0.6495 0.6495
0.1170 0.3558 0.2893 0.2893 0.2753 0.2318 0.1931 0.2006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1383.76474636
Ewald energy TEWEN = 356287.08094396
-Hartree energ DENC = -406278.58601739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.97568817
PAW double counting = 62617.76542162 -60996.12990583
entropy T*S EENTRO = -0.01534230
eigenvalues EBANDS = -2481.97391800
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.16775009 eV
energy without entropy = -396.15240780 energy(sigma->0) = -396.16263599
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12889
total energy-change (2. order) :-0.2166043E+01 (-0.6293555E-01)
number of electron 674.0000011 magnetization 34.9219277
augmentation part 200.1190755 magnetization 24.9040991
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.347404 electrons x Angstroem
Tr[quadrupol] -14356.508091
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003531 eV
added-field ion interaction 19.400429 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75449E+00 rms(broyden)= 0.75088E+00
rms(prec ) = 0.79970E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7199
2.3979 2.3979 1.3909 1.3909 0.7992 0.7992 0.6171 0.6171 0.6502 0.6502
0.1170 0.3550 0.2893 0.2893 0.2759 0.2317 0.1931 0.2005 0.0156
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.04923576
Ewald energy TEWEN = 356287.08094396
-Hartree energ DENC = -406309.45670928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.07404351
PAW double counting = 62590.83692169 -60968.99363346
entropy T*S EENTRO = -0.01691280
eigenvalues EBANDS = -2440.85831531
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.33379262 eV
energy without entropy = -398.31687982 energy(sigma->0) = -398.32815502
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10654
total energy-change (2. order) :-0.3786574E+00 (-0.5209474E-02)
number of electron 674.0000011 magnetization 34.1008604
augmentation part 200.1174671 magnetization 24.0984269
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.346361 electrons x Angstroem
Tr[quadrupol] -14356.513150
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003510 eV
added-field ion interaction 19.342192 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73876E+00 rms(broyden)= 0.73860E+00
rms(prec ) = 0.78850E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7142
2.6034 2.2246 1.3450 1.3450 0.8439 0.8439 0.6143 0.6143 0.6438 0.6438
0.3044 0.3044 0.1170 0.3547 0.2893 0.2893 0.2789 0.2309 0.1932 0.1999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.99101994
Ewald energy TEWEN = 356287.08094396
-Hartree energ DENC = -406309.80043388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.68592566
PAW double counting = 62590.59759897 -60968.76156507
entropy T*S EENTRO = -0.01711630
eigenvalues EBANDS = -2440.43945661
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.71245003 eV
energy without entropy = -398.69533373 energy(sigma->0) = -398.70674460
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11435
total energy-change (2. order) :-0.5562253E-01 (-0.8786148E-02)
number of electron 674.0000011 magnetization 26.3152723
augmentation part 200.1102285 magnetization 16.6181727
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.314426 electrons x Angstroem
Tr[quadrupol] -14356.839946
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002892 eV
added-field ion interaction 17.558807 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66979E+00 rms(broyden)= 0.66976E+00
rms(prec ) = 0.72616E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7914
3.4080 2.0627 1.3756 1.3756 1.3238 1.3238 0.6097 0.6097 0.6023 0.6023
0.5860 0.5860 0.1170 0.3503 0.2888 0.2888 0.2847 0.2325 0.2022 0.1933
0.1962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.20825243
Ewald energy TEWEN = 356287.08094396
-Hartree energ DENC = -406315.27797492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.83009897
PAW double counting = 62587.92093871 -60966.00917852
entropy T*S EENTRO = -0.01868757
eigenvalues EBANDS = -2433.45309892
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.76807256 eV
energy without entropy = -398.74938498 energy(sigma->0) = -398.76184337
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16498
total energy-change (2. order) :-0.3587589E+01 (-0.2109120E+00)
number of electron 674.0000011 magnetization 22.2685420
augmentation part 200.0030511 magnetization 15.6152510
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.001070 electrons x Angstroem
Tr[quadrupol] -14359.508031
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.046979 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58932E+00 rms(broyden)= 0.58918E+00
rms(prec ) = 0.64086E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7921
3.5589 2.1247 1.6936 1.6936 1.2214 1.2214 0.6154 0.6154 0.6194 0.6194
0.5525 0.5525 0.1170 0.3530 0.2888 0.2888 0.2771 0.2352 0.2138 0.1946
0.1946 0.1759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.69931690
Ewald energy TEWEN = 356287.08094396
-Hartree energ DENC = -406365.88233202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.20555757
PAW double counting = 62510.18887601 -60887.52747593
entropy T*S EENTRO = -0.03093661
eigenvalues EBANDS = -2367.04024444
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.35566125 eV
energy without entropy = -402.32472464 energy(sigma->0) = -402.34534905
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14340
total energy-change (2. order) :-0.1661010E+01 (-0.4118742E-01)
number of electron 674.0000011 magnetization 23.3248204
augmentation part 199.9551672 magnetization 18.5850097
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.096005 electrons x Angstroem
Tr[quadrupol] -14360.894466
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000270 eV
added-field ion interaction -7.366447 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60620E+00 rms(broyden)= 0.60617E+00
rms(prec ) = 0.62119E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7822
3.8663 2.0626 1.4493 1.4493 1.3310 1.3310 0.4334 0.6159 0.6159 0.6269
0.6269 0.5791 0.5791 0.1170 0.3539 0.2894 0.2894 0.2840 0.2840 0.2308
0.1990 0.1935 0.1823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.28562099
Ewald energy TEWEN = 356287.08094396
-Hartree energ DENC = -406389.75530089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.84942917
PAW double counting = 62445.82886558 -60822.87579203
entropy T*S EENTRO = -0.02496231
eigenvalues EBANDS = -2336.35610883
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.01667105 eV
energy without entropy = -403.99170874 energy(sigma->0) = -404.00835028
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10972
total energy-change (2. order) : 0.2433424E+00 (-0.4316593E-02)
number of electron 674.0000011 magnetization 25.7212318
augmentation part 199.9679047 magnetization 20.3535059
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.084886 electrons x Angstroem
Tr[quadrupol] -14360.513738
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000211 eV
added-field ion interaction -4.740358 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60753E+00 rms(broyden)= 0.60753E+00
rms(prec ) = 0.63273E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8214
4.2828 2.0912 1.4603 1.4951 1.4951 1.2136 1.2136 0.6215 0.6215 0.6208
0.6208 0.6091 0.6091 0.1170 0.3943 0.2894 0.2894 0.3023 0.3023 0.2588
0.2320 0.1992 0.1935 0.1806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.91176885
Ewald energy TEWEN = 356287.08094396
-Hartree energ DENC = -406383.13193620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.02996209
PAW double counting = 62468.43185263 -60845.52781241
entropy T*S EENTRO = -0.02831211
eigenvalues EBANDS = -2345.49042873
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.77332861 eV
energy without entropy = -403.74501650 energy(sigma->0) = -403.76389124
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12236
total energy-change (2. order) : 0.8349953E+00 (-0.1137953E-01)
number of electron 674.0000011 magnetization 27.8733597
augmentation part 199.9923517 magnetization 20.9949181
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.000457 electrons x Angstroem
Tr[quadrupol] -14359.841097
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.020081 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58293E+00 rms(broyden)= 0.58292E+00
rms(prec ) = 0.59835E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8490
4.5163 2.4861 2.0571 1.4396 1.4396 1.2330 1.2330 0.6228 0.6228 0.6170
0.6170 0.6150 0.6150 0.4147 0.1170 0.3427 0.3427 0.2900 0.2900 0.2876
0.2328 0.2189 0.1994 0.1933 0.1811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.63225691
Ewald energy TEWEN = 356287.08094396
-Hartree energ DENC = -406373.44119624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.84418314
PAW double counting = 62488.79684630 -60865.81226491
entropy T*S EENTRO = -0.03116974
eigenvalues EBANDS = -2359.95856609
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.93833334 eV
energy without entropy = -402.90716360 energy(sigma->0) = -402.92794343
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12063
total energy-change (2. order) : 0.3162468E+00 (-0.7804107E-02)
number of electron 674.0000011 magnetization 31.0597890
augmentation part 200.0084926 magnetization 22.9147229
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.077882 electrons x Angstroem
Tr[quadrupol] -14359.264919
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000177 eV
added-field ion interaction 2.955001 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57209E+00 rms(broyden)= 0.57209E+00
rms(prec ) = 0.59226E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8847
4.5185 3.8387 1.9819 1.3720 1.3720 1.3230 1.3230 0.6212 0.6212 0.6813
0.6813 0.6023 0.6023 0.4449 0.4449 0.1170 0.3479 0.2893 0.2893 0.2960
0.2521 0.2308 0.1992 0.1934 0.1830 0.1766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.60716174
Ewald energy TEWEN = 356287.08094396
-Hartree energ DENC = -406366.19710831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.23775532
PAW double counting = 62504.51278188 -60881.53295808
entropy T*S EENTRO = -0.02245379
eigenvalues EBANDS = -2370.25884257
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.62208654 eV
energy without entropy = -402.59963276 energy(sigma->0) = -402.61460195
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12238
total energy-change (2. order) : 0.5365825E+00 (-0.9080662E-02)
number of electron 674.0000011 magnetization 32.3632379
augmentation part 200.0286225 magnetization 22.8512267
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.164940 electrons x Angstroem
Tr[quadrupol] -14358.340377
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000796 eV
added-field ion interaction 5.766061 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57996E+00 rms(broyden)= 0.57995E+00
rms(prec ) = 0.60033E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8688
4.4462 4.2291 1.9667 1.3540 1.3540 1.3601 1.3601 0.6205 0.6205 0.6777
0.6777 0.6031 0.6031 0.4469 0.4469 0.1170 0.3479 0.2892 0.2892 0.2935
0.2512 0.2302 0.1992 0.1933 0.1843 0.1758 0.1208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.41760313
Ewald energy TEWEN = 356287.08094396
-Hartree energ DENC = -406352.18458947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.89220255
PAW double counting = 62547.73250814 -60925.06509988
entropy T*S EENTRO = -0.01111941
eigenvalues EBANDS = -2386.89858639
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.08550406 eV
energy without entropy = -402.07438466 energy(sigma->0) = -402.08179760
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10285
total energy-change (2. order) : 0.3231151E+00 (-0.1448378E-02)
number of electron 674.0000011 magnetization 24.3134773
augmentation part 200.0372792 magnetization 14.4138883
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.186956 electrons x Angstroem
Tr[quadrupol] -14357.983965
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001023 eV
added-field ion interaction 5.977903 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60231E+00 rms(broyden)= 0.60231E+00
rms(prec ) = 0.62058E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8604
5.3921 2.0125 1.7774 1.7774 1.4226 1.4226 1.2101 1.2101 0.7127 0.7127
0.6219 0.6219 0.6100 0.6100 0.5279 0.5279 0.1170 0.3553 0.2894 0.2894
0.3319 0.3066 0.2508 0.2314 0.1993 0.1934 0.1819 0.1757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.62921843
Ewald energy TEWEN = 356287.08094396
-Hartree energ DENC = -406347.09566136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.25118804
PAW double counting = 62565.91597965 -60943.36298574
entropy T*S EENTRO = -0.01033718
eigenvalues EBANDS = -2392.12136810
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.76238898 eV
energy without entropy = -401.75205180 energy(sigma->0) = -401.75894325
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15043
total energy-change (2. order) :-0.2074005E+01 (-0.4427212E-01)
number of electron 674.0000011 magnetization 13.7961342
augmentation part 199.9863153 magnetization 7.1912635
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.002419 electrons x Angstroem
Tr[quadrupol] -14360.208162
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.077355 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59773E+00 rms(broyden)= 0.59772E+00
rms(prec ) = 0.61247E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0232
8.5905 2.5550 2.5550 2.0453 1.4760 1.4760 1.1993 1.1993 0.8548 0.8548
0.6267 0.6267 0.6150 0.6150 0.5663 0.5663 0.1170 0.3819 0.3405 0.2893
0.2893 0.3079 0.2926 0.2499 0.2313 0.1993 0.1934 0.1815 0.1753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.57498207
Ewald energy TEWEN = 356287.08094396
-Hartree energ DENC = -406376.79754416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.18436992
PAW double counting = 62467.35277758 -60844.41027247
entropy T*S EENTRO = -0.03115887
eigenvalues EBANDS = -2356.74112513
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.83639379 eV
energy without entropy = -403.80523492 energy(sigma->0) = -403.82600750
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15949
total energy-change (2. order) :-0.1680637E+01 (-0.7972460E-01)
number of electron 674.0000011 magnetization 2.3925622
augmentation part 199.9055708 magnetization 0.1007443
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.251834 electrons x Angstroem
Tr[quadrupol] -14363.678182
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001855 eV
added-field ion interaction -5.798233 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64553E+00 rms(broyden)= 0.64550E+00
rms(prec ) = 0.66233E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1520
12.9794 2.6722 2.6722 2.0879 1.4601 1.4601 1.1774 1.1774 0.8544 0.8544
0.6271 0.6271 0.6108 0.6108 0.5630 0.5630 0.1170 0.3597 0.3597 0.3601
0.2892 0.2892 0.2954 0.2550 0.2550 0.2315 0.1993 0.1934 0.1815 0.1753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.85224966
Ewald energy TEWEN = 356287.08094396
-Hartree energ DENC = -406417.97777521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.80281679
PAW double counting = 62358.16729269 -60735.12480947
entropy T*S EENTRO = 0.00592688
eigenvalues EBANDS = -2310.27430917
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.51703056 eV
energy without entropy = -405.52295745 energy(sigma->0) = -405.51900619
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15940
total energy-change (2. order) :-0.1210925E+01 (-0.6370401E-01)
number of electron 674.0000011 magnetization 1.5593450
augmentation part 199.9200673 magnetization 1.2061912
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.449805 electrons x Angstroem
Tr[quadrupol] -14366.859151
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005919 eV
added-field ion interaction -25.118912 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58585E+00 rms(broyden)= 0.58583E+00
rms(prec ) = 0.62787E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1526
14.0377 2.5834 2.5834 2.0632 1.4215 1.4215 1.2555 1.2555 0.8102 0.8102
0.6272 0.6272 0.6453 0.5854 0.5854 0.4571 0.4571 0.1170 0.3656 0.3656
0.2874 0.2874 0.2943 0.2813 0.2813 0.2447 0.2309 0.1993 0.1934 0.1814
0.1753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.52750628
Ewald energy TEWEN = 356287.08094396
-Hartree energ DENC = -406458.24866133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.90771486
PAW double counting = 62231.42002736 -60608.27512979
entropy T*S EENTRO = 0.00590739
eigenvalues EBANDS = -2251.09689712
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.72795508 eV
energy without entropy = -406.73386247 energy(sigma->0) = -406.72992421
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12851
total energy-change (2. order) :-0.5063391E+00 (-0.7368335E-02)
number of electron 674.0000011 magnetization 3.1672040
augmentation part 199.9626786 magnetization 3.1256507
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.444440 electrons x Angstroem
Tr[quadrupol] -14366.413687
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005779 eV
added-field ion interaction -31.449583 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51589E+00 rms(broyden)= 0.51588E+00
rms(prec ) = 0.55847E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1371
13.9758 2.6208 2.6208 1.9857 1.4023 1.4023 1.3373 1.3373 0.8019 0.8019
0.6301 0.6301 0.6980 0.5572 0.5572 0.5628 0.5628 0.4192 0.4192 0.1170
0.3405 0.2894 0.2894 0.3044 0.2945 0.2498 0.2313 0.1753 0.1814 0.1934
0.1994 0.1974
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.19697561
Ewald energy TEWEN = 356287.08094396
-Hartree energ DENC = -406450.38125130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.42498227
PAW double counting = 62232.51296362 -60609.68623729
entropy T*S EENTRO = 0.00516638
eigenvalues EBANDS = -2252.33847077
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.23429421 eV
energy without entropy = -407.23946059 energy(sigma->0) = -407.23601634
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11939
total energy-change (2. order) :-0.3905302E+00 (-0.5555684E-02)
number of electron 674.0000011 magnetization 4.2221743
augmentation part 200.0001114 magnetization 3.8957588
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.401588 electrons x Angstroem
Tr[quadrupol] -14365.481027
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004718 eV
added-field ion interaction -32.011819 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41011E+00 rms(broyden)= 0.41009E+00
rms(prec ) = 0.44321E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1935
15.5212 2.8141 2.8141 1.7139 1.6782 1.6782 1.3151 1.3151 0.9200 0.9200
0.6264 0.6264 0.6906 0.6906 0.6224 0.6224 0.5527 0.5527 0.1170 0.3789
0.3445 0.3349 0.2892 0.2892 0.2967 0.2620 0.2519 0.2314 0.1993 0.1934
0.1815 0.1752 0.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.63580016
Ewald energy TEWEN = 356287.08094396
-Hartree energ DENC = -406431.57894530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.95848904
PAW double counting = 62273.42259300 -60651.09060170
entropy T*S EENTRO = 0.00506838
eigenvalues EBANDS = -2270.00880527
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.62482441 eV
energy without entropy = -407.62989279 energy(sigma->0) = -407.62651387
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13569
total energy-change (2. order) :-0.8103445E+00 (-0.1343515E-01)
number of electron 674.0000011 magnetization 1.6662628
augmentation part 200.0560958 magnetization 1.1540615
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.366334 electrons x Angstroem
Tr[quadrupol] -14364.754167
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003926 eV
added-field ion interaction -31.387635 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28179E+00 rms(broyden)= 0.28175E+00
rms(prec ) = 0.30399E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2550
18.1254 2.7185 2.7185 1.8329 1.8329 1.6451 1.3282 1.3282 1.0008 1.0008
0.7391 0.7391 0.6230 0.6230 0.5938 0.5938 0.5036 0.5036 0.4652 0.4652
0.1170 0.2891 0.2891 0.3354 0.3055 0.3055 0.2313 0.2547 0.2477 0.1993
0.1934 0.1815 0.1752 0.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.26077697
Ewald energy TEWEN = 356287.08094396
-Hartree energ DENC = -406403.38405913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.94292601
PAW double counting = 62345.07908312 -60723.80683847
entropy T*S EENTRO = 0.00325668
eigenvalues EBANDS = -2297.56189136
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.43516890 eV
energy without entropy = -408.43842558 energy(sigma->0) = -408.43625446
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12339
total energy-change (2. order) :-0.4355365E+00 (-0.6045549E-02)
number of electron 674.0000011 magnetization 0.4044361
augmentation part 200.0947381 magnetization 0.4290174
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.414931 electrons x Angstroem
Tr[quadrupol] -14365.498751
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005037 eV
added-field ion interaction -35.551430 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25197E+00 rms(broyden)= 0.25197E+00
rms(prec ) = 0.27768E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3283
20.8420 2.6173 2.6173 2.1163 2.1163 1.5430 1.3360 1.3360 1.1008 1.1008
0.8043 0.8043 0.6245 0.6245 0.5911 0.5911 0.6124 0.5449 0.5449 0.1170
0.3673 0.3673 0.3629 0.2892 0.2892 0.2964 0.2964 0.2314 0.2489 0.2422
0.1993 0.1934 0.1815 0.1753 0.1648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.09587112
Ewald energy TEWEN = 356287.08094396
-Hartree energ DENC = -406400.55856503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.40949029
PAW double counting = 62331.50102863 -60710.56806624
entropy T*S EENTRO = 0.00349411
eigenvalues EBANDS = -2295.78553559
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.87070543 eV
energy without entropy = -408.87419954 energy(sigma->0) = -408.87187014
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11611
total energy-change (2. order) :-0.2936118E+00 (-0.3428640E-02)
number of electron 674.0000011 magnetization 0.5326586
augmentation part 200.1386650 magnetization 0.8231163
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.434351 electrons x Angstroem
Tr[quadrupol] -14365.582055
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005519 eV
added-field ion interaction -35.919403 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24067E+00 rms(broyden)= 0.24067E+00
rms(prec ) = 0.26671E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3182
21.2256 2.6126 2.6126 2.2023 2.2023 1.5135 1.3410 1.3410 1.1177 1.1177
0.8237 0.8237 0.6258 0.6258 0.5938 0.5938 0.6129 0.5551 0.5551 0.3927
0.3927 0.1170 0.3614 0.2893 0.2893 0.3054 0.3054 0.2680 0.2545 0.2311
0.2366 0.1993 0.1934 0.1815 0.1752 0.1647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.72741557
Ewald energy TEWEN = 356287.08094396
-Hartree energ DENC = -406384.59073243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.97741643
PAW double counting = 62328.41286298 -60707.73200757
entropy T*S EENTRO = 0.00429271
eigenvalues EBANDS = -2310.99514222
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.16431725 eV
energy without entropy = -409.16860996 energy(sigma->0) = -409.16574816
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10506
total energy-change (2. order) :-0.1478700E+00 (-0.8768012E-03)
number of electron 674.0000011 magnetization 1.1016391
augmentation part 200.1545893 magnetization 1.3638316
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.417382 electrons x Angstroem
Tr[quadrupol] -14365.296854
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005097 eV
added-field ion interaction -33.270797 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20984E+00 rms(broyden)= 0.20983E+00
rms(prec ) = 0.23290E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3088
21.3527 2.5756 2.5756 2.3229 2.3229 1.5392 1.3454 1.3454 1.1098 1.1098
0.8576 0.8576 0.6265 0.6265 0.6603 0.6603 0.6027 0.6027 0.5490 0.5490
0.3908 0.3908 0.1170 0.3393 0.2892 0.2892 0.2962 0.2962 0.2514 0.2313
0.2417 0.1993 0.1934 0.1815 0.1753 0.1860 0.1647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.37644369
Ewald energy TEWEN = 356287.08094396
-Hartree energ DENC = -406371.20078940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.73768237
PAW double counting = 62337.45076961 -60716.87503105
entropy T*S EENTRO = 0.00343187
eigenvalues EBANDS = -2326.83627165
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.31218730 eV
energy without entropy = -409.31561917 energy(sigma->0) = -409.31333125
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10980
total energy-change (2. order) :-0.2119312E+00 (-0.1208187E-02)
number of electron 674.0000011 magnetization 1.3530498
augmentation part 200.1703784 magnetization 1.4819405
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.363638 electrons x Angstroem
Tr[quadrupol] -14364.609811
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003869 eV
added-field ion interaction -27.901784 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17078E+00 rms(broyden)= 0.17078E+00
rms(prec ) = 0.18960E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3053
21.6400 2.5081 2.5081 2.4782 2.4782 1.7562 1.3413 1.3413 1.0670 1.0670
0.8798 0.8296 0.8296 0.7702 0.6256 0.6256 0.6001 0.6001 0.5558 0.5558
0.4028 0.4028 0.1170 0.2892 0.2892 0.3283 0.3090 0.3090 0.2900 0.2314
0.2486 0.2427 0.1993 0.1934 0.1815 0.1752 0.1645 0.1696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.74668493
Ewald energy TEWEN = 356287.08094396
-Hartree energ DENC = -406347.51131888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.39421390
PAW double counting = 62354.59237603 -60734.12886562
entropy T*S EENTRO = 0.00179319
eigenvalues EBANDS = -2355.65057933
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.52411850 eV
energy without entropy = -409.52591169 energy(sigma->0) = -409.52471623
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11407
total energy-change (2. order) :-0.1658267E+00 (-0.1306529E-02)
number of electron 674.0000011 magnetization 1.0899333
augmentation part 200.1880707 magnetization 1.1418927
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.298984 electrons x Angstroem
Tr[quadrupol] -14363.846672
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002615 eV
added-field ion interaction -21.156751 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13674E+00 rms(broyden)= 0.13673E+00
rms(prec ) = 0.15197E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3077
22.0281 2.4742 2.4742 2.6303 2.6303 1.9994 1.3370 1.3370 1.0721 1.0721
1.0161 0.8157 0.8157 0.6246 0.6246 0.5932 0.5932 0.6509 0.6509 0.5238
0.5238 0.4277 0.1170 0.3607 0.3607 0.2892 0.2892 0.3011 0.3011 0.2617
0.2526 0.2313 0.2393 0.1993 0.1934 0.1815 0.1752 0.1645 0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.49297175
Ewald energy TEWEN = 356287.08094396
-Hartree energ DENC = -406319.15359870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.09264911
PAW double counting = 62362.83963033 -60742.39981898
entropy T*S EENTRO = 0.00058533
eigenvalues EBANDS = -2390.59394131
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.68994519 eV
energy without entropy = -409.69053052 energy(sigma->0) = -409.69014030
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11167
total energy-change (2. order) :-0.1127057E+00 (-0.8906689E-03)
number of electron 674.0000011 magnetization 0.9028074
augmentation part 200.2128438 magnetization 0.9835474
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.242465 electrons x Angstroem
Tr[quadrupol] -14363.120743
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001720 eV
added-field ion interaction -16.433947 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11320E+00 rms(broyden)= 0.11319E+00
rms(prec ) = 0.12668E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3153
22.2459 2.8795 2.8795 2.4690 2.4690 2.0905 1.3368 1.3368 1.1005 1.1005
0.9604 0.9604 0.8051 0.8051 0.7434 0.6245 0.6245 0.5928 0.5928 0.5428
0.5428 0.4707 0.3967 0.1170 0.3516 0.3516 0.2892 0.2892 0.2959 0.2959
0.2523 0.2314 0.2476 0.2392 0.1993 0.1934 0.1815 0.1752 0.1645 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.21667050
Ewald energy TEWEN = 356287.08094396
-Hartree energ DENC = -406294.32247895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.88094671
PAW double counting = 62359.31325175 -60738.84333627
entropy T*S EENTRO = 0.00047200
eigenvalues EBANDS = -2420.07975390
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.80265089 eV
energy without entropy = -409.80312289 energy(sigma->0) = -409.80280822
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12130
total energy-change (2. order) :-0.1309323E+00 (-0.1323183E-02)
number of electron 674.0000011 magnetization 1.4096558
augmentation part 200.2487329 magnetization 1.4841854
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.156380 electrons x Angstroem
Tr[quadrupol] -14361.880948
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000715 eV
added-field ion interaction -10.132622 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79650E-01 rms(broyden)= 0.79618E-01
rms(prec ) = 0.88870E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3197
22.0017 3.3006 3.3006 2.4662 2.4662 1.9595 1.3385 1.3385 1.2440 1.2440
1.0810 1.0810 0.8155 0.8155 0.6250 0.6250 0.5952 0.5952 0.6622 0.6622
0.5538 0.5538 0.3909 0.3909 0.1170 0.3488 0.2892 0.2892 0.3070 0.3070
0.2966 0.2313 0.2495 0.2459 0.2390 0.1993 0.1934 0.1815 0.1752 0.1645
0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.51899987
Ewald energy TEWEN = 356287.08094396
-Hartree energ DENC = -406258.57095795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.63144961
PAW double counting = 62359.19079290 -60738.70754300
entropy T*S EENTRO = 0.00072300
eigenvalues EBANDS = -2462.02862490
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.93358320 eV
energy without entropy = -409.93430620 energy(sigma->0) = -409.93382420
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13228
total energy-change (2. order) :-0.1516175E+00 (-0.2346339E-02)
number of electron 674.0000011 magnetization 1.2453902
augmentation part 200.4976123 magnetization 1.2482994
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.006435 electrons x Angstroem
Tr[quadrupol] -14359.584917
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.378575 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42148E+00 rms(broyden)= 0.41909E+00
rms(prec ) = 0.46493E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2941
22.0536 3.2923 3.2923 2.4747 2.4747 1.8959 1.3398 1.3398 1.2996 1.2996
1.0884 1.0884 0.8175 0.8175 0.6250 0.6250 0.5950 0.5950 0.6894 0.6323
0.5530 0.5530 0.3787 0.3763 0.3763 0.1170 0.2892 0.2892 0.3097 0.2978
0.2978 0.2509 0.2314 0.2454 0.2388 0.1993 0.1934 0.1815 0.1289 0.1752
0.1645 0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.27376199
Ewald energy TEWEN = 356287.08094396
-Hartree energ DENC = -406200.60830291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.33975492
PAW double counting = 62377.32324616 -60756.93012840
entropy T*S EENTRO = -0.01053267
eigenvalues EBANDS = -2529.50457705
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.08520071 eV
energy without entropy = -410.07466803 energy(sigma->0) = -410.08168981
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11072
total energy-change (2. order) : 0.2970020E+00 (-0.6669396E-03)
number of electron 674.0000011 magnetization 1.0026423
augmentation part 200.4426913 magnetization 1.3595268
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.018584 electrons x Angstroem
Tr[quadrupol] -14359.545723
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000010 eV
added-field ion interaction -1.037811 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38827E+00 rms(broyden)= 0.38748E+00
rms(prec ) = 0.41189E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2660
22.0607 3.3049 3.3049 2.4785 2.4785 1.8771 1.3405 1.3405 1.2915 1.2915
1.0912 1.0912 0.8170 0.8170 0.6250 0.6250 0.7220 0.5951 0.5951 0.6221
0.5524 0.5524 0.3832 0.3832 0.3602 0.1170 0.2892 0.2892 0.3055 0.3003
0.3003 0.0935 0.0935 0.2314 0.2501 0.2461 0.2387 0.1993 0.1934 0.1815
0.1752 0.1645 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.61451681
Ewald energy TEWEN = 356287.08094396
-Hartree energ DENC = -406199.25209947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.60187286
PAW double counting = 62381.86740544 -60761.49106332
entropy T*S EENTRO = -0.00443729
eigenvalues EBANDS = -2530.15597099
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.78819868 eV
energy without entropy = -409.78376140 energy(sigma->0) = -409.78671959
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11102
total energy-change (2. order) :-0.7255279E-01 (-0.4761306E-03)
number of electron 674.0000011 magnetization 1.4305546
augmentation part 200.5442770 magnetization 2.1114948
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.011692 electrons x Angstroem
Tr[quadrupol] -14359.377492
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction -0.618031 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61413E+00 rms(broyden)= 0.61343E+00
rms(prec ) = 0.65482E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2550
21.8287 3.4328 3.4328 2.4635 2.4635 1.7460 1.7460 1.3379 1.3379 1.2134
1.0620 1.0620 0.8177 0.8177 0.7672 0.6250 0.6250 0.5953 0.5953 0.6297
0.5526 0.5526 0.1999 0.3941 0.3941 0.1170 0.2893 0.2893 0.3340 0.3153
0.3153 0.2684 0.2684 0.2849 0.2474 0.2474 0.2312 0.2387 0.1993 0.1934
0.1815 0.1752 0.1645 0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.03430301
Ewald energy TEWEN = 356287.08094396
-Hartree energ DENC = -406194.15373007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.57655475
PAW double counting = 62384.27172413 -60763.90237857
entropy T*S EENTRO = 0.00091400
eigenvalues EBANDS = -2535.71971600
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.86075147 eV
energy without entropy = -409.86166548 energy(sigma->0) = -409.86105614
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11616
total energy-change (2. order) : 0.8685865E-01 (-0.5576033E-03)
number of electron 674.0000011 magnetization 0.5756560
augmentation part 200.5498537 magnetization 1.1338199
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.034596 electrons x Angstroem
Tr[quadrupol] -14358.668421
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000035 eV
added-field ion interaction 1.828734 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63730E+00 rms(broyden)= 0.63728E+00
rms(prec ) = 0.67696E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2496
22.2897 2.8433 2.8433 2.2124 2.2124 1.5724 1.2133 1.2133 1.2899 0.3446
0.9065 0.9065 0.7709 0.7709 0.6470 0.6470 0.5387 0.5387 0.5072 0.5072
0.5017 0.1451 0.1451 0.3715 0.3715 0.3672 0.3242 0.3242 0.2969 0.2969
0.1645 0.1669 0.1755 0.1810 0.1935 0.1989 0.2550 0.2451 0.2451 0.2394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.48103693
Ewald energy TEWEN = 356287.08094396
-Hartree energ DENC = -406178.22490572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.58471005
PAW double counting = 62387.30134059 -60766.96489226
entropy T*S EENTRO = 0.00348543
eigenvalues EBANDS = -2553.98624512
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.77389283 eV
energy without entropy = -409.77737825 energy(sigma->0) = -409.77505463
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11620
total energy-change (2. order) : 0.8892464E-01 (-0.6013691E-03)
number of electron 674.0000011 magnetization 0.8115790
augmentation part 200.3367701 magnetization 0.9743657
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.020633 electrons x Angstroem
Tr[quadrupol] -14359.300686
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000012 eV
added-field ion interaction -1.090686 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12942E+00 rms(broyden)= 0.11766E+00
rms(prec ) = 0.12336E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2671
22.3380 3.7828 2.1853 2.1853 2.4047 2.4047 1.1483 1.1483 1.2707 0.3531
0.9149 0.9149 0.8787 0.8787 0.6645 0.6485 0.6485 0.5485 0.5485 0.5329
0.5329 0.1418 0.1418 0.3811 0.3650 0.3650 0.3259 0.3259 0.3260 0.2989
0.2839 0.1645 0.1669 0.1755 0.1810 0.1935 0.1989 0.2531 0.2450 0.2450
0.2388
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.56163955
Ewald energy TEWEN = 356287.08094396
-Hartree energ DENC = -406194.68617315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.65683023
PAW double counting = 62357.67092738 -60737.15832050
entropy T*S EENTRO = -0.00114461
eigenvalues EBANDS = -2534.76030434
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.68496818 eV
energy without entropy = -409.68382357 energy(sigma->0) = -409.68458664
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12760
total energy-change (2. order) :-0.4020031E+00 (-0.1219541E-02)
number of electron 674.0000011 magnetization 0.8540082
augmentation part 200.3909019 magnetization 0.4855901
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.030671 electrons x Angstroem
Tr[quadrupol] -14358.387308
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000028 eV
added-field ion interaction 1.621299 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25304E+00 rms(broyden)= 0.25002E+00
rms(prec ) = 0.26601E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2647
22.4071 4.3622 2.1829 2.1829 2.3946 2.3946 1.1352 1.1352 1.3226 0.3562
0.9371 0.9371 0.8746 0.8150 0.8150 0.5508 0.5508 0.5810 0.5810 0.5618
0.4846 0.4846 0.1332 0.1332 0.4055 0.4055 0.3796 0.3258 0.3258 0.3198
0.2987 0.1645 0.1669 0.1755 0.1810 0.1933 0.1989 0.2818 0.2490 0.2490
0.2453 0.2384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.27360922
Ewald energy TEWEN = 356287.08094396
-Hartree energ DENC = -406174.29153944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.23657472
PAW double counting = 62360.33507945 -60739.83959685
entropy T*S EENTRO = -0.00346332
eigenvalues EBANDS = -2557.82921236
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.08697129 eV
energy without entropy = -410.08350797 energy(sigma->0) = -410.08581685
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11518
total energy-change (2. order) :-0.4992885E-01 (-0.4889379E-03)
number of electron 674.0000011 magnetization 0.5850606
augmentation part 200.3138418 magnetization 0.4007994
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.036828 electrons x Angstroem
Tr[quadrupol] -14358.169059
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000040 eV
added-field ion interaction 1.946726 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61203E-01 rms(broyden)= 0.59491E-01
rms(prec ) = 0.63174E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2591
22.5628 4.5651 2.6348 2.1944 2.1944 2.0463 1.4187 1.1313 1.1313 0.3566
0.9600 0.9600 1.0062 0.7433 0.7433 0.6555 0.6555 0.6689 0.5351 0.5351
0.5712 0.5712 0.1326 0.1326 0.3865 0.3718 0.3718 0.3329 0.3265 0.3018
0.3018 0.2905 0.2905 0.1645 0.1669 0.1755 0.1810 0.1933 0.1989 0.2514
0.2457 0.2457 0.2388
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.59902439
Ewald energy TEWEN = 356287.08094396
-Hartree energ DENC = -406170.87520733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.17298698
PAW double counting = 62363.26703364 -60742.75934068
entropy T*S EENTRO = -0.00055397
eigenvalues EBANDS = -2561.57242043
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.13690014 eV
energy without entropy = -410.13634616 energy(sigma->0) = -410.13671548
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11020
total energy-change (2. order) :-0.1459220E+00 (-0.1907932E-03)
number of electron 674.0000011 magnetization 0.5454882
augmentation part 200.2994544 magnetization 0.4327001
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.040038 electrons x Angstroem
Tr[quadrupol] -14357.988210
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000047 eV
added-field ion interaction 1.996972 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35347E-01 rms(broyden)= 0.34926E-01
rms(prec ) = 0.36451E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2677
22.5548 5.2434 2.5925 2.2108 2.2108 1.9334 1.4089 1.1380 1.1380 1.1180
1.1180 0.3565 0.8630 0.8630 0.9126 0.7514 0.6529 0.6529 0.5517 0.5517
0.6001 0.6001 0.4591 0.1330 0.1330 0.3669 0.3669 0.3419 0.3419 0.3340
0.3340 0.3099 0.2979 0.1645 0.1669 0.1755 0.1810 0.1933 0.1989 0.2755
0.2486 0.2486 0.2452 0.2381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.64926314
Ewald energy TEWEN = 356287.08094396
-Hartree energ DENC = -406167.60801379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.02614615
PAW double counting = 62363.23151451 -60742.71394662
entropy T*S EENTRO = 0.00000683
eigenvalues EBANDS = -2564.89936959
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.28282209 eV
energy without entropy = -410.28282892 energy(sigma->0) = -410.28282437
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11985
total energy-change (2. order) :-0.9064634E-01 (-0.3523165E-03)
number of electron 674.0000011 magnetization 0.4468795
augmentation part 200.3067565 magnetization 0.2891617
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.044034 electrons x Angstroem
Tr[quadrupol] -14357.651084
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000057 eV
added-field ion interaction 2.064880 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57707E-01 rms(broyden)= 0.57615E-01
rms(prec ) = 0.61284E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0397
14.3555 4.3222 2.3509 1.8349 1.8349 1.1348 1.1348 1.2274 1.2274 0.9899
0.9899 0.9051 0.2647 0.7129 0.7129 0.4915 0.4915 0.5544 0.5544 0.4919
0.1304 0.1304 0.4078 0.3751 0.3751 0.3385 0.3204 0.1644 0.1670 0.1757
0.1810 0.1978 0.2093 0.2851 0.2851 0.2649 0.2649 0.2392 0.2464 0.2464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.71716081
Ewald energy TEWEN = 356287.08094396
-Hartree energ DENC = -406161.58133168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.93497626
PAW double counting = 62367.25103850 -60746.72954931
entropy T*S EENTRO = -0.00194932
eigenvalues EBANDS = -2570.99539097
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.37346844 eV
energy without entropy = -410.37151912 energy(sigma->0) = -410.37281866
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12262
total energy-change (2. order) :-0.3614177E-01 (-0.3519411E-03)
number of electron 674.0000011 magnetization 0.2654334
augmentation part 200.2677368 magnetization 0.2197017
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.037198 electrons x Angstroem
Tr[quadrupol] -14357.446202
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000040 eV
added-field ion interaction 1.744325 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42741E-01 rms(broyden)= 0.41998E-01
rms(prec ) = 0.45042E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0766
15.5329 4.5508 2.3693 1.9086 1.9086 1.1505 1.1505 1.3810 1.3810 1.0301
1.0301 0.9148 0.2710 0.7407 0.7407 0.5780 0.5780 0.5040 0.5040 0.5154
0.5154 0.1256 0.1256 0.3606 0.3606 0.3422 0.3422 0.3175 0.1644 0.1670
0.1757 0.1809 0.1977 0.2110 0.2851 0.2381 0.2435 0.2677 0.2677 0.2550
0.2550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.39662227
Ewald energy TEWEN = 356287.08094396
-Hartree energ DENC = -406158.92630225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.90388716
PAW double counting = 62372.48106983 -60751.96512071
entropy T*S EENTRO = 0.00157851
eigenvalues EBANDS = -2573.33292228
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.40961021 eV
energy without entropy = -410.41118871 energy(sigma->0) = -410.41013638
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11727
total energy-change (2. order) :-0.3531327E-01 (-0.2388165E-03)
number of electron 674.0000011 magnetization 0.2127698
augmentation part 200.2774493 magnetization 0.1734245
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.038326 electrons x Angstroem
Tr[quadrupol] -14357.212144
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000043 eV
added-field ion interaction 1.797217 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20631E-01 rms(broyden)= 0.20612E-01
rms(prec ) = 0.21597E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0969
16.0959 5.2154 2.3683 1.8108 1.8108 1.5005 1.5005 1.1546 1.1546 1.0779
1.0779 0.9110 0.2746 0.7553 0.7553 0.6046 0.6046 0.5096 0.5096 0.5516
0.5160 0.4156 0.4156 0.1257 0.1257 0.3659 0.3371 0.3205 0.1644 0.1669
0.1757 0.1809 0.1978 0.2102 0.3020 0.2851 0.2685 0.2685 0.2383 0.2460
0.2498 0.2498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.44951211
Ewald energy TEWEN = 356287.08094396
-Hartree energ DENC = -406153.77457374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.86522072
PAW double counting = 62372.71278900 -60752.19322884
entropy T*S EENTRO = 0.00052714
eigenvalues EBANDS = -2578.53674715
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.44492348 eV
energy without entropy = -410.44545062 energy(sigma->0) = -410.44509919
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11260
total energy-change (2. order) :-0.2998036E-01 (-0.1086441E-03)
number of electron 674.0000011 magnetization 0.2100363
augmentation part 200.2814515 magnetization 0.1657430
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.038936 electrons x Angstroem
Tr[quadrupol] -14357.026947
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000044 eV
added-field ion interaction 1.825823 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14447E-01 rms(broyden)= 0.14423E-01
rms(prec ) = 0.15747E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1320
16.5436 6.4155 2.4459 1.7913 1.7913 1.5797 1.1568 1.1568 1.2354 1.2354
1.0194 1.0194 0.9539 0.2638 0.7699 0.7699 0.6173 0.6173 0.4899 0.4899
0.5283 0.5283 0.4367 0.1265 0.1265 0.3711 0.3628 0.1644 0.1670 0.1757
0.1810 0.3215 0.3128 0.1978 0.2100 0.3017 0.2805 0.2697 0.2697 0.2390
0.2486 0.2486 0.2453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.47811637
Ewald energy TEWEN = 356287.08094396
-Hartree energ DENC = -406150.30214325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.83393278
PAW double counting = 62372.87972383 -60752.36191222
entropy T*S EENTRO = 0.00020030
eigenvalues EBANDS = -2582.03439891
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.47490384 eV
energy without entropy = -410.47510414 energy(sigma->0) = -410.47497061
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11773
total energy-change (2. order) :-0.4894692E-01 (-0.1175687E-03)
number of electron 674.0000011 magnetization 0.1281141
augmentation part 200.2714372 magnetization 0.1021502
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.036520 electrons x Angstroem
Tr[quadrupol] -14356.906785
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000039 eV
added-field ion interaction 1.712547 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31231E-01 rms(broyden)= 0.31102E-01
rms(prec ) = 0.33272E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1509
16.8457 7.0049 2.5424 1.9463 1.7981 1.7981 1.1531 1.1531 1.3417 1.3417
1.0449 1.0449 0.9397 0.2588 0.7629 0.7629 0.6190 0.6190 0.4894 0.4894
0.5289 0.5289 0.1237 0.1237 0.4139 0.4139 0.3734 0.3634 0.1644 0.1670
0.1757 0.1810 0.3204 0.1979 0.2093 0.3047 0.2969 0.2800 0.2689 0.2689
0.2388 0.2481 0.2481 0.2452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.36484601
Ewald energy TEWEN = 356287.08094396
-Hartree energ DENC = -406148.73650211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.79086264
PAW double counting = 62373.49135226 -60752.97857295
entropy T*S EENTRO = 0.00159881
eigenvalues EBANDS = -2583.48901270
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.52385076 eV
energy without entropy = -410.52544957 energy(sigma->0) = -410.52438370
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11405
total energy-change (2. order) :-0.4072746E-01 (-0.6557673E-04)
number of electron 674.0000011 magnetization 0.0331644
augmentation part 200.2686697 magnetization 0.0274894
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.032406 electrons x Angstroem
Tr[quadrupol] -14356.876259
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000031 eV
added-field ion interaction 1.422928 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35471E-01 rms(broyden)= 0.35425E-01
rms(prec ) = 0.38163E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0753
13.0207 6.1730 2.5513 2.1690 1.3646 1.3646 1.4740 1.4740 1.0841 1.0841
0.8664 0.8664 0.1600 0.6250 0.6250 0.7202 0.6102 0.6102 0.5444 0.5444
0.1105 0.1105 0.3987 0.3987 0.3607 0.3225 0.3225 0.1645 0.1667 0.1815
0.1758 0.3195 0.2168 0.2925 0.2874 0.2712 0.2520 0.2397 0.2430 0.2462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.07523519
Ewald energy TEWEN = 356287.08094396
-Hartree energ DENC = -406148.56896589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.75652468
PAW double counting = 62372.99326271 -60752.48479793
entropy T*S EENTRO = 0.00225809
eigenvalues EBANDS = -2583.36967235
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.56457822 eV
energy without entropy = -410.56683631 energy(sigma->0) = -410.56533092
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10268
total energy-change (2. order) :-0.1875377E-01 (-0.1722180E-04)
number of electron 674.0000011 magnetization -0.0223873
augmentation part 200.2707828 magnetization -0.0129514
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.028187 electrons x Angstroem
Tr[quadrupol] -14356.913447
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000023 eV
added-field ion interaction 1.237671 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31592E-01 rms(broyden)= 0.31591E-01
rms(prec ) = 0.34021E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0791
13.1134 6.2660 2.8119 2.1962 1.3677 1.3677 1.5179 1.5179 1.0694 1.0694
0.9014 0.9014 0.1625 0.7755 0.6150 0.6150 0.6699 0.6699 0.5849 0.5849
0.1176 0.1176 0.4133 0.3836 0.3836 0.3593 0.3212 0.3212 0.1645 0.1668
0.1758 0.1815 0.3231 0.2164 0.2916 0.2810 0.2637 0.2549 0.2397 0.2424
0.2459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.88998545
Ewald energy TEWEN = 356287.08094396
-Hartree energ DENC = -406149.51042449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.74359959
PAW double counting = 62371.41918766 -60750.91457212
entropy T*S EENTRO = 0.00226100
eigenvalues EBANDS = -2582.24494635
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.58333198 eV
energy without entropy = -410.58559298 energy(sigma->0) = -410.58408565
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10131
total energy-change (2. order) :-0.1815252E-01 (-0.1674524E-04)
number of electron 674.0000011 magnetization -0.0022242
augmentation part 200.2725352 magnetization 0.0151787
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.024891 electrons x Angstroem
Tr[quadrupol] -14356.921531
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000018 eV
added-field ion interaction 1.092937 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28344E-01 rms(broyden)= 0.28344E-01
rms(prec ) = 0.30706E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1035
13.7628 6.4698 3.0349 2.2334 1.6033 1.6033 1.3795 1.3795 1.0938 1.0938
1.0409 0.9022 0.9022 0.1665 0.6241 0.6241 0.6835 0.6835 0.5679 0.5679
0.5668 0.1116 0.1116 0.4196 0.4196 0.1646 0.1669 0.1758 0.1815 0.3593
0.3174 0.3174 0.3336 0.2129 0.2236 0.2895 0.2895 0.2749 0.2600 0.2507
0.2392 0.2445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.74525655
Ewald energy TEWEN = 356287.08094396
-Hartree energ DENC = -406149.97335253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.72940100
PAW double counting = 62370.33929472 -60749.83815924
entropy T*S EENTRO = 0.00222333
eigenvalues EBANDS = -2581.63772562
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.60148451 eV
energy without entropy = -410.60370784 energy(sigma->0) = -410.60222562
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9894
total energy-change (2. order) :-0.1075468E-01 (-0.1428456E-04)
number of electron 674.0000011 magnetization 0.0238766
augmentation part 200.2748447 magnetization 0.0308700
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.022531 electrons x Angstroem
Tr[quadrupol] -14356.911003
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000015 eV
added-field ion interaction 0.922081 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22779E-01 rms(broyden)= 0.22769E-01
rms(prec ) = 0.24674E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1159
13.8112 6.7681 3.3020 2.2420 1.7503 1.7503 1.3435 1.3435 1.2804 1.1086
1.1086 0.9402 0.9402 0.1656 0.6419 0.6419 0.6881 0.6413 0.5992 0.5992
0.5203 0.5203 0.1089 0.1089 0.4069 0.4069 0.3604 0.3194 0.3194 0.1647
0.1668 0.1758 0.1816 0.1934 0.3173 0.2934 0.2194 0.2766 0.2722 0.2501
0.2501 0.2399 0.2451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.57440405
Ewald energy TEWEN = 356287.08094396
-Hartree energ DENC = -406150.27161912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.72233489
PAW double counting = 62370.10722643 -60749.60941138
entropy T*S EENTRO = 0.00190740
eigenvalues EBANDS = -2581.16865872
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.61223918 eV
energy without entropy = -410.61414658 energy(sigma->0) = -410.61287498
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8856
total energy-change (2. order) :-0.3636091E-02 (-0.5943993E-05)
number of electron 674.0000011 magnetization 0.0248342
augmentation part 200.2775294 magnetization 0.0156787
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.021749 electrons x Angstroem
Tr[quadrupol] -14356.943934
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000014 eV
added-field ion interaction 1.538978 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14065E-01 rms(broyden)= 0.14021E-01
rms(prec ) = 0.15169E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1358
14.2710 6.9969 3.5199 2.2440 1.9238 1.9238 1.3330 1.3330 1.4367 1.1084
1.1084 0.9655 0.9655 0.1670 0.6550 0.6550 0.7843 0.6512 0.6512 0.6045
0.5294 0.5294 0.1052 0.1052 0.4405 0.4173 0.3607 0.3173 0.3173 0.1832
0.1832 0.1758 0.1668 0.1646 0.3264 0.3127 0.2939 0.2210 0.2755 0.2647
0.2398 0.2509 0.2509 0.2451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.19130147
Ewald energy TEWEN = 356287.08094396
-Hartree energ DENC = -406150.55544209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.72110547
PAW double counting = 62369.79184165 -60749.29321561
entropy T*S EENTRO = 0.00142640
eigenvalues EBANDS = -2581.50446983
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.61587527 eV
energy without entropy = -410.61730167 energy(sigma->0) = -410.61635074
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8428
total energy-change (2. order) :-0.2222972E-02 (-0.5448165E-05)
number of electron 674.0000011 magnetization 0.0107755
augmentation part 200.2809637 magnetization -0.0109401
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.020196 electrons x Angstroem
Tr[quadrupol] -14356.959274
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000012 eV
added-field ion interaction 1.730429 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42939E-02 rms(broyden)= 0.41182E-02
rms(prec ) = 0.48583E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0737
11.5609 5.2807 3.5974 2.0361 2.0361 1.9686 1.2489 1.2489 1.4165 1.0467
1.0467 0.9015 0.9015 0.1637 0.6148 0.6148 0.6438 0.6438 0.5373 0.0702
0.4295 0.4295 0.1119 0.3831 0.3831 0.3339 0.1904 0.1641 0.1668 0.1778
0.1754 0.3168 0.2994 0.2791 0.2791 0.2626 0.2395 0.2506 0.2506 0.2459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.38275457
Ewald energy TEWEN = 356287.08094396
-Hartree energ DENC = -406150.70384792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.72061872
PAW double counting = 62369.19828183 -60748.69751247
entropy T*S EENTRO = 0.00102303
eigenvalues EBANDS = -2581.55099327
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.61809825 eV
energy without entropy = -410.61912127 energy(sigma->0) = -410.61843925
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7883
total energy-change (2. order) :-0.1119320E-02 (-0.4002798E-05)
number of electron 674.0000011 magnetization 0.0377198
augmentation part 200.2813741 magnetization 0.0170449
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.019139 electrons x Angstroem
Tr[quadrupol] -14356.971216
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000011 eV
added-field ion interaction 1.754031 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31085E-02 rms(broyden)= 0.31023E-02
rms(prec ) = 0.37838E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0746
11.6753 5.7612 3.5734 2.0282 2.0282 1.9774 1.2850 1.2850 1.0782 1.0782
1.1497 1.1497 0.8563 0.1704 0.6812 0.6812 0.5713 0.5713 0.5600 0.4942
0.4942 0.0805 0.1097 0.4038 0.3882 0.3417 0.3293 0.1903 0.1641 0.1669
0.1772 0.1754 0.2933 0.2933 0.2793 0.2725 0.2642 0.2396 0.2480 0.2480
0.2444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.40635818
Ewald energy TEWEN = 356287.08094396
-Hartree energ DENC = -406150.82836428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.71953195
PAW double counting = 62368.55912946 -60748.05651362
entropy T*S EENTRO = 0.00113544
eigenvalues EBANDS = -2581.45207196
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.61921756 eV
energy without entropy = -410.62035300 energy(sigma->0) = -410.61959604
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6669
total energy-change (2. order) :-0.5065989E-03 (-0.1079805E-05)
number of electron 674.0000011 magnetization 0.0322990
augmentation part 200.2806358 magnetization 0.0071892
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.018186 electrons x Angstroem
Tr[quadrupol] -14356.984063
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000010 eV
added-field ion interaction 1.666717 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41252E-02 rms(broyden)= 0.41231E-02
rms(prec ) = 0.47132E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0845
11.8453 5.7049 3.9315 2.1816 2.1816 1.9477 1.3406 1.3406 1.1711 1.1711
1.0582 1.0582 0.8586 0.1636 0.6876 0.6876 0.6258 0.6258 0.5933 0.5933
0.0704 0.4889 0.1143 0.4079 0.3868 0.3868 0.1903 0.1641 0.1667 0.1771
0.1752 0.3286 0.3190 0.3026 0.3026 0.2867 0.2695 0.2641 0.2395 0.2437
0.2478 0.2478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.31904472
Ewald energy TEWEN = 356287.08094396
-Hartree energ DENC = -406151.27447126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.72028123
PAW double counting = 62368.50207452 -60747.99949333
entropy T*S EENTRO = 0.00122701
eigenvalues EBANDS = -2580.91996434
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.61972416 eV
energy without entropy = -410.62095118 energy(sigma->0) = -410.62013317
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6619
total energy-change (2. order) :-0.5045422E-03 (-0.9498565E-06)
number of electron 674.0000011 magnetization 0.0263065
augmentation part 200.2813158 magnetization 0.0000852
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.017223 electrons x Angstroem
Tr[quadrupol] -14356.995425
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000009 eV
added-field ion interaction 1.527102 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27103E-02 rms(broyden)= 0.27089E-02
rms(prec ) = 0.30255E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0870
11.8445 5.8173 3.9611 2.1714 2.1714 1.9204 1.4746 1.4746 1.2016 1.2016
1.0606 1.0606 0.8297 0.8297 0.8555 0.1523 0.6457 0.6457 0.6287 0.6287
0.4785 0.4785 0.0805 0.1068 0.4107 0.3869 0.1907 0.1641 0.1666 0.1771
0.1752 0.3457 0.3242 0.3242 0.3024 0.2801 0.2801 0.2559 0.2559 0.2393
0.2425 0.2501 0.2482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.17943152
Ewald energy TEWEN = 356287.08094396
-Hartree energ DENC = -406151.62111072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.72023879
PAW double counting = 62368.08226147 -60747.57964216
entropy T*S EENTRO = 0.00124183
eigenvalues EBANDS = -2580.43422671
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.62022871 eV
energy without entropy = -410.62147054 energy(sigma->0) = -410.62064265
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6320
total energy-change (2. order) :-0.1368439E-03 (-0.5048456E-06)
number of electron 674.0000011 magnetization 0.0232293
augmentation part 200.2817195 magnetization -0.0031796
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.016777 electrons x Angstroem
Tr[quadrupol] -14356.998370
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000008 eV
added-field ion interaction 1.437457 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23631E-02 rms(broyden)= 0.23614E-02
rms(prec ) = 0.26241E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0823
11.8457 5.9615 3.9809 2.1181 2.1181 1.5553 1.5553 1.8217 1.0953 1.0953
1.2109 1.2109 0.9230 0.9230 0.8540 0.1524 0.6476 0.6476 0.6441 0.6441
0.5393 0.4515 0.4515 0.0820 0.1052 0.4191 0.3757 0.1900 0.1639 0.1666
0.1757 0.1749 0.3417 0.3315 0.2929 0.2929 0.2778 0.2778 0.2632 0.2632
0.2390 0.2438 0.2495 0.2480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.08978693
Ewald energy TEWEN = 356287.08094396
-Hartree energ DENC = -406151.77138336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.72007882
PAW double counting = 62367.88730881 -60747.38518606
entropy T*S EENTRO = 0.00125830
eigenvalues EBANDS = -2580.19380626
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.62036555 eV
energy without entropy = -410.62162385 energy(sigma->0) = -410.62078498
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5358
total energy-change (2. order) :-0.6740904E-04 (-0.3512125E-06)
number of electron 674.0000011 magnetization 0.0204665
augmentation part 200.2817497 magnetization -0.0055071
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.016442 electrons x Angstroem
Tr[quadrupol] -14356.999830
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000008 eV
added-field ion interaction 1.359661 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25885E-02 rms(broyden)= 0.25883E-02
rms(prec ) = 0.28355E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9802
8.0702 5.7381 3.4523 2.5158 1.8617 1.5955 1.2610 1.1622 1.1622 0.9006
0.9006 0.9991 0.1790 0.8025 0.5407 0.5407 0.6043 0.6043 0.6046 0.5370
0.5370 0.0740 0.1221 0.3863 0.1641 0.1660 0.1763 0.1951 0.2032 0.3486
0.3321 0.3114 0.3114 0.2918 0.2918 0.2813 0.2384 0.2519 0.2459 0.2468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.01199110
Ewald energy TEWEN = 356287.08094396
-Hartree energ DENC = -406151.88967693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.72007693
PAW double counting = 62367.76427040 -60747.26237311
entropy T*S EENTRO = 0.00130290
eigenvalues EBANDS = -2579.99760152
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.62043296 eV
energy without entropy = -410.62173586 energy(sigma->0) = -410.62086726
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5413
total energy-change (2. order) :-0.7566912E-04 (-0.3720992E-06)
number of electron 674.0000011 magnetization 0.0222827
augmentation part 200.2813362 magnetization -0.0018909
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.016171 electrons x Angstroem
Tr[quadrupol] -14356.999321
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000008 eV
added-field ion interaction 1.289032 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31759E-02 rms(broyden)= 0.31722E-02
rms(prec ) = 0.35061E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9814
8.1704 5.7974 3.5202 2.5072 2.0175 1.4760 1.4760 1.2372 1.2372 0.9061
0.9061 0.9969 0.1804 0.8125 0.5549 0.5549 0.6029 0.6029 0.6120 0.5414
0.5414 0.0859 0.1044 0.4250 0.3759 0.1643 0.1659 0.1959 0.1765 0.1828
0.3437 0.3303 0.3088 0.3088 0.2877 0.2877 0.2599 0.2384 0.2529 0.2451
0.2469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.94136222
Ewald energy TEWEN = 356287.08094396
-Hartree energ DENC = -406151.95783574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.71993478
PAW double counting = 62367.74663086 -60747.24502934
entropy T*S EENTRO = 0.00140293
eigenvalues EBANDS = -2579.85855160
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.62050863 eV
energy without entropy = -410.62191156 energy(sigma->0) = -410.62097627
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4505
total energy-change (2. order) :-0.1518403E-04 (-0.1822295E-06)
number of electron 674.0000011 magnetization 0.0205224
augmentation part 200.2808828 magnetization -0.0029399
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.015993 electrons x Angstroem
Tr[quadrupol] -14357.000045
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000007 eV
added-field ion interaction 1.274820 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38786E-02 rms(broyden)= 0.38752E-02
rms(prec ) = 0.43288E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9802
8.2261 5.5550 3.5072 2.5140 2.0256 1.7545 1.7545 1.2879 1.2879 1.0608
0.8881 0.8881 0.8884 0.1753 0.5960 0.5960 0.5351 0.5351 0.6256 0.6073
0.4937 0.4937 0.0942 0.0942 0.3870 0.3740 0.1749 0.1749 0.1642 0.1649
0.1951 0.3325 0.3143 0.3143 0.2728 0.2728 0.2908 0.2712 0.2382 0.2529
0.2440 0.2471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.92715016
Ewald energy TEWEN = 356287.08094396
-Hartree energ DENC = -406152.01211274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.71988634
PAW double counting = 62367.79384349 -60747.29261489
entropy T*S EENTRO = 0.00147585
eigenvalues EBANDS = -2579.78972929
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.62052381 eV
energy without entropy = -410.62199966 energy(sigma->0) = -410.62101576
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4722
total energy-change (2. order) :-0.1072400E-04 (-0.1541154E-06)
number of electron 674.0000011 magnetization 0.0202117
augmentation part 200.2807107 magnetization -0.0025625
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.015850 electrons x Angstroem
Tr[quadrupol] -14357.001759
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000007 eV
added-field ion interaction 1.263477 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41969E-02 rms(broyden)= 0.41959E-02
rms(prec ) = 0.46669E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9751
8.2492 5.4782 3.5858 2.5537 1.8820 1.8820 1.6962 1.4853 1.3764 0.8709
0.8709 1.0581 0.2039 0.8161 0.8161 0.6080 0.5906 0.5906 0.5678 0.5678
0.5135 0.5135 0.0798 0.0798 0.4267 0.3744 0.1648 0.1648 0.1731 0.1734
0.1915 0.3413 0.3305 0.3068 0.2741 0.2741 0.2903 0.2784 0.2401 0.2401
0.2477 0.2477 0.2519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.91580752
Ewald energy TEWEN = 356287.08094396
-Hartree energ DENC = -406152.06894144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.71995336
PAW double counting = 62367.77190078 -60747.27083334
entropy T*S EENTRO = 0.00152458
eigenvalues EBANDS = -2579.72152327
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.62053454 eV
energy without entropy = -410.62205912 energy(sigma->0) = -410.62104273
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3533
total energy-change (2. order) :-0.1299848E-04 (-0.5386610E-07)
number of electron 674.0000011 magnetization 0.0189013
augmentation part 200.2805688 magnetization -0.0035312
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.015863 electrons x Angstroem
Tr[quadrupol] -14357.001037
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000007 eV
added-field ion interaction 1.264504 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44357E-02 rms(broyden)= 0.44353E-02
rms(prec ) = 0.49429E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9761
8.2423 5.1472 3.5953 2.6363 2.2450 2.2450 1.6032 1.6032 1.2265 0.9562
0.9562 1.0295 0.9297 0.9297 0.1916 0.5897 0.5897 0.5994 0.5994 0.6034
0.5298 0.5298 0.0510 0.0510 0.4366 0.3814 0.3535 0.1635 0.1651 0.1720
0.1732 0.1894 0.1894 0.3276 0.3233 0.3079 0.2902 0.2742 0.2742 0.2387
0.2567 0.2567 0.2472 0.2475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.91683401
Ewald energy TEWEN = 356287.08094396
-Hartree energ DENC = -406152.06802495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.71993788
PAW double counting = 62367.80461630 -60747.30376576
entropy T*S EENTRO = 0.00155269
eigenvalues EBANDS = -2579.72327498
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.62054753 eV
energy without entropy = -410.62210023 energy(sigma->0) = -410.62106510
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 75) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3441
total energy-change (2. order) : 0.4464797E-05 (-0.4275241E-07)
number of electron 674.0000011 magnetization 0.0189013
augmentation part 200.2805688 magnetization -0.0035312
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.015847 electrons x Angstroem
Tr[quadrupol] -14357.001386
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000007 eV
added-field ion interaction 1.263240 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.91557070
Ewald energy TEWEN = 356287.08094396
-Hartree energ DENC = -406152.08192907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.71997553
PAW double counting = 62367.78606547 -60747.28530168
entropy T*S EENTRO = 0.00157275
eigenvalues EBANDS = -2579.70807405
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.62054307 eV
energy without entropy = -410.62211582 energy(sigma->0) = -410.62106732
--------------------------------------------------------------------------------------------------------
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 -73.9597 2 -73.9510 3 -73.9581 4 -73.9534 5 -73.9481
6 -73.9427 7 -73.9468 8 -73.9523 9 -73.9550 10 -73.9560
11 -73.9587 12 -73.9474 13 -73.9565 14 -73.9569 15 -73.9574
16 -73.9552 17 -74.4686 18 -74.4673 19 -74.4539 20 -74.4408
21 -74.4559 22 -74.4505 23 -74.4535 24 -74.4653 25 -74.4431
26 -74.4477 27 -74.4413 28 -74.4474 29 -74.4772 30 -74.4645
31 -74.4558 32 -74.4564 33 -74.4238 34 -74.3956 35 -74.4411
36 -74.4380 37 -74.4373 38 -74.4358 39 -74.4421 40 -74.4387
41 -74.4205 42 -74.4224 43 -74.4158 44 -74.4254 45 -74.4239
46 -74.4404 47 -74.4840 48 -74.4283 49 -73.8954 50 -73.9190
51 -73.8710 52 -73.9537 53 -74.0690 54 -73.9071 55 -73.9029
56 -73.9321 57 -73.9291 58 -73.9153 59 -73.9166 60 -73.9714
61 -73.9326 62 -73.8968 63 -73.9085 64 -73.9352 65 -38.2673
66 -42.2208 67 -39.6032 68 -40.4441 69 -75.9090 70 -76.4512
71 -77.0873 72 -75.4803 73 -95.0768
E-fermi : -0.2675 XC(G=0): -5.1155 alpha+bet : -5.3819
Fermi energy: -0.2674707954
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.5329 1.00000
2 -21.5373 1.00000
3 -21.0546 1.00000
4 -19.4378 1.00000
5 -12.6678 1.00000
6 -9.8904 1.00000
7 -9.7476 1.00000
8 -8.8910 1.00000
9 -8.5351 1.00000
10 -8.0561 1.00000
11 -8.0535 1.00000
12 -8.0527 1.00000
13 -8.0466 1.00000
14 -8.0417 1.00000
15 -8.0396 1.00000
16 -7.7202 1.00000
17 -7.4086 1.00000
18 -7.3569 1.00000
19 -7.1320 1.00000
20 -7.1189 1.00000
21 -7.1158 1.00000
22 -7.0940 1.00000
23 -6.9762 1.00000
24 -6.9738 1.00000
25 -6.9729 1.00000
26 -6.9690 1.00000
27 -6.9664 1.00000
28 -6.9658 1.00000
29 -6.9638 1.00000
30 -6.9614 1.00000
31 -6.9409 1.00000
32 -6.5134 1.00000
33 -6.5128 1.00000
34 -6.5115 1.00000
35 -6.2416 1.00000
36 -6.2212 1.00000
37 -6.2197 1.00000
38 -6.2126 1.00000
39 -6.2062 1.00000
40 -6.2054 1.00000
41 -6.2043 1.00000
42 -6.2021 1.00000
43 -6.2019 1.00000
44 -6.2006 1.00000
45 -6.1994 1.00000
46 -6.1991 1.00000
47 -6.1958 1.00000
48 -6.1939 1.00000
49 -6.1931 1.00000
50 -6.1174 1.00000
51 -6.1104 1.00000
52 -6.1081 1.00000
53 -6.0615 1.00000
54 -6.0576 1.00000
55 -6.0509 1.00000
56 -6.0494 1.00000
57 -6.0449 1.00000
58 -6.0430 1.00000
59 -5.9378 1.00000
60 -5.8635 1.00000
61 -5.8457 1.00000
62 -5.8451 1.00000
63 -5.8417 1.00000
64 -5.8372 1.00000
65 -5.7880 1.00000
66 -5.7262 1.00000
67 -5.7245 1.00000
68 -5.7231 1.00000
69 -5.7202 1.00000
70 -5.7179 1.00000
71 -5.7150 1.00000
72 -5.4172 1.00000
73 -5.3831 1.00000
74 -5.3757 1.00000
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76 -5.3724 1.00000
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78 -5.3462 1.00000
79 -5.2955 1.00000
80 -5.2891 1.00000
81 -5.2399 1.00000
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84 -5.2221 1.00000
85 -5.2197 1.00000
86 -5.2184 1.00000
87 -5.2037 1.00000
88 -5.1828 1.00000
89 -5.1820 1.00000
90 -5.1752 1.00000
91 -5.1725 1.00000
92 -5.1721 1.00000
93 -5.1491 1.00000
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95 -4.7810 1.00000
96 -4.7794 1.00000
97 -4.7734 1.00000
98 -4.7706 1.00000
99 -4.7684 1.00000
100 -4.7197 1.00000
101 -4.7164 1.00000
102 -4.7090 1.00000
103 -4.7076 1.00000
104 -4.7064 1.00000
105 -4.7054 1.00000
106 -4.7045 1.00000
107 -4.7039 1.00000
108 -4.7030 1.00000
109 -4.7012 1.00000
110 -4.6982 1.00000
111 -4.6826 1.00000
112 -4.5878 1.00000
113 -4.5632 1.00000
114 -4.5625 1.00000
115 -4.5597 1.00000
116 -4.5583 1.00000
117 -4.5559 1.00000
118 -4.4408 1.00000
119 -4.3101 1.00000
120 -4.2846 1.00000
121 -4.2786 1.00000
122 -4.2757 1.00000
123 -4.2711 1.00000
124 -4.2655 1.00000
125 -4.2633 1.00000
126 -4.2577 1.00000
127 -4.2548 1.00000
128 -4.1812 1.00000
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132 -4.1331 1.00000
133 -4.1209 1.00000
134 -4.1108 1.00000
135 -4.1095 1.00000
136 -4.1056 1.00000
137 -4.0982 1.00000
138 -4.0134 1.00000
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140 -3.9605 1.00000
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148 -3.8325 1.00000
149 -3.8313 1.00000
150 -3.7393 1.00000
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153 -3.7304 1.00000
154 -3.7227 1.00000
155 -3.7094 1.00000
156 -3.6508 1.00000
157 -3.6440 1.00000
158 -3.6406 1.00000
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160 -3.4849 1.00000
161 -3.4809 1.00000
162 -3.4790 1.00000
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166 -3.3922 1.00000
167 -3.3901 1.00000
168 -3.3847 1.00000
169 -3.3782 1.00000
170 -3.3735 1.00000
171 -3.3680 1.00000
172 -3.3657 1.00000
173 -3.3450 1.00000
174 -3.3253 1.00000
175 -3.3013 1.00000
176 -3.2970 1.00000
177 -3.2941 1.00000
178 -3.2914 1.00000
179 -3.2876 1.00000
180 -3.2860 1.00000
181 -3.2846 1.00000
182 -3.2823 1.00000
183 -3.2809 1.00000
184 -3.2790 1.00000
185 -3.2779 1.00000
186 -3.2747 1.00000
187 -3.2725 1.00000
188 -3.2683 1.00000
189 -3.2679 1.00000
190 -3.2658 1.00000
191 -3.2651 1.00000
192 -3.2603 1.00000
193 -3.2300 1.00000
194 -3.1876 1.00000
195 -3.1445 1.00000
196 -3.1398 1.00000
197 -3.1377 1.00000
198 -3.1311 1.00000
199 -3.1208 1.00000
200 -3.0958 1.00000
201 -3.0868 1.00000
202 -3.0756 1.00000
203 -3.0707 1.00000
204 -3.0684 1.00000
205 -3.0525 1.00000
206 -3.0290 1.00000
207 -2.9988 1.00000
208 -2.9849 1.00000
209 -2.9812 1.00000
210 -2.9762 1.00000
211 -2.9619 1.00000
212 -2.9531 1.00000
213 -2.9462 1.00000
214 -2.9328 1.00000
215 -2.7646 1.00000
216 -2.5841 1.00000
217 -2.5825 1.00000
218 -2.5799 1.00000
219 -2.5774 1.00000
220 -2.5750 1.00000
221 -2.5740 1.00000
222 -2.5254 1.00000
223 -2.5083 1.00000
224 -2.5063 1.00000
225 -2.5023 1.00000
226 -2.5002 1.00000
227 -2.4981 1.00000
228 -2.4760 1.00000
229 -2.4752 1.00000
230 -2.4689 1.00000
231 -2.4555 1.00000
232 -2.3892 1.00000
233 -2.3792 1.00000
234 -2.3577 1.00000
235 -2.3145 1.00000
236 -2.3118 1.00000
237 -2.3095 1.00000
238 -2.3071 1.00000
239 -2.3039 1.00000
240 -2.3011 1.00000
241 -2.2116 1.00000
242 -2.2043 1.00000
243 -2.2011 1.00000
244 -2.1950 1.00000
245 -2.1841 1.00000
246 -2.0577 1.00000
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-0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000
-0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000
-0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000
-0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000
-0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000
0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000
0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000
------------------------ 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) -37.89339
E6 (eV) : -20.0513
E8 (eV) : -17.8421
% 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 391862.68901391033.89340************ -450.45656 -342.32506 142.00699
Hartree402027.94490401399.93076************ -293.95875 -228.73381 126.81191
E(xc) -2992.74327 -2993.49626 -3011.20400 -0.48687 -0.52651 0.12327
Local ************************811738.12930 730.76981 560.89822 -268.20599
n-local 305.72340 302.81562 248.34104 -1.88699 2.71787 0.58566
augment 3338.02603 3339.53795 3447.87002 0.48964 -0.58232 -0.52703
Kinetic 9880.89351 9884.01972 10152.90730 13.30877 4.89630 -6.41311
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.83023 -39.77171 -26.85875 0.03504 0.02094 -0.00573
-------------------------------------------------------------------------------------
Total -52.56785 -52.85351 8.58149 -2.18591 -3.63436 -5.62401
in kB -27.23315 -27.38113 4.44570 -1.13243 -1.88281 -2.91356
external pressure = -16.72 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086898730 0.000000000 0.000000000 0.090196549 -0.052074996 0.000000000
5.543448940 9.601536190 0.000000000 0.000000000 0.104150001 0.000000000
0.000000000 0.000000000 29.052412550 0.000000000 0.000000000 0.034420549
length of vectors
11.086898730 11.086898726 29.052412550 0.104150001 0.104150001 0.034420549
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.454E+00 -.386E+00 0.288E+04 0.451E+00 0.397E+00 -.288E+04 0.163E-02 -.249E-02 -.119E+01 -.374E-03 -.352E-03 0.153E-01
-.169E+00 -.363E+00 0.288E+04 0.163E+00 0.384E+00 -.288E+04 0.818E-02 -.712E-02 -.112E+01 -.317E-03 0.118E-03 0.156E-01
-.115E+00 -.643E+00 0.288E+04 0.127E+00 0.615E+00 -.288E+04 -.353E-02 0.297E-01 -.117E+01 0.670E-03 0.432E-03 0.146E-01
0.321E-01 -.407E+00 0.288E+04 -.289E-01 0.431E+00 -.288E+04 0.874E-02 -.791E-02 -.114E+01 -.874E-04 0.933E-03 0.149E-01
-.439E+00 0.971E-01 0.288E+04 0.419E+00 -.120E+00 -.288E+04 0.116E-01 0.241E-01 -.117E+01 -.273E-03 -.926E-03 0.153E-01
-.401E+00 0.386E+00 0.288E+04 0.386E+00 -.351E+00 -.288E+04 0.123E-01 -.261E-01 -.124E+01 0.535E-03 0.177E-03 0.154E-01
-.406E+00 0.157E+00 0.288E+04 0.444E+00 -.170E+00 -.288E+04 -.242E-01 0.153E-01 -.119E+01 0.834E-03 -.431E-03 0.147E-01
-.729E-01 0.366E-01 0.288E+04 0.585E-01 -.411E-01 -.288E+04 0.751E-02 0.169E-02 -.118E+01 -.954E-03 0.823E-04 0.150E-01
0.121E+00 0.628E-01 0.288E+04 -.109E+00 -.376E-01 -.288E+04 -.123E-01 -.964E-02 -.116E+01 0.803E-03 0.730E-03 0.156E-01
0.110E+00 -.164E+00 0.288E+04 -.116E+00 0.156E+00 -.288E+04 -.172E-02 0.165E-01 -.118E+01 -.337E-03 -.429E-03 0.159E-01
0.225E-01 0.494E-01 0.288E+04 -.273E-01 -.435E-01 -.288E+04 -.342E-02 0.751E-03 -.115E+01 -.395E-03 0.155E-03 0.160E-01
0.460E+00 -.329E+00 0.288E+04 -.463E+00 0.341E+00 -.288E+04 0.471E-02 -.850E-02 -.114E+01 0.328E-04 0.102E-02 0.148E-01
0.988E-01 0.647E+00 0.288E+04 -.806E-01 -.651E+00 -.288E+04 -.997E-02 0.659E-02 -.121E+01 0.108E-02 -.993E-05 0.151E-01
0.455E+00 0.292E+00 0.288E+04 -.444E+00 -.286E+00 -.288E+04 -.356E-02 -.768E-02 -.118E+01 0.906E-03 -.114E-03 0.143E-01
0.377E+00 0.450E+00 0.288E+04 -.362E+00 -.427E+00 -.288E+04 -.114E-01 -.204E-01 -.116E+01 -.646E-03 -.795E-03 0.153E-01
0.412E+00 0.240E+00 0.288E+04 -.428E+00 -.237E+00 -.288E+04 0.145E-01 -.511E-02 -.119E+01 -.147E-02 -.582E-03 0.149E-01
-.641E-01 -.112E+01 0.106E+04 0.743E-01 0.113E+01 -.106E+04 -.138E-01 -.162E-01 -.218E+00 0.301E-03 0.565E-03 -.191E-01
-.253E+01 0.199E-01 0.107E+04 0.254E+01 0.478E-02 -.107E+04 -.105E-01 -.293E-01 -.221E+00 0.146E-02 -.101E-03 -.215E-01
-.200E+01 -.273E+01 0.107E+04 0.198E+01 0.276E+01 -.107E+04 0.212E-01 -.522E-02 -.214E+00 0.147E-02 0.136E-02 -.216E-01
0.496E+00 0.361E+00 0.107E+04 -.471E+00 -.350E+00 -.107E+04 0.266E-01 -.797E-02 -.152E+00 -.101E-02 0.298E-03 -.202E-01
0.317E+00 0.574E+00 0.106E+04 -.331E+00 -.558E+00 -.106E+04 -.699E-03 -.297E-01 -.192E+00 0.155E-03 -.629E-03 -.194E-01
0.131E+01 0.182E+01 0.106E+04 -.130E+01 -.181E+01 -.106E+04 0.513E-02 -.184E-02 -.174E+00 -.131E-02 -.131E-02 -.208E-01
-.480E+00 -.151E+01 0.106E+04 0.485E+00 0.152E+01 -.106E+04 0.112E-01 -.290E-01 -.219E+00 0.398E-03 0.849E-03 -.209E-01
-.144E+01 0.919E+00 0.106E+04 0.149E+01 -.909E+00 -.106E+04 -.467E-02 -.309E-02 -.229E+00 -.791E-04 -.244E-03 -.212E-01
-.473E+00 -.520E+00 0.107E+04 0.428E+00 0.575E+00 -.107E+04 0.411E-03 -.216E-01 -.196E+00 0.153E-02 -.138E-03 -.234E-01
0.434E+00 -.292E+01 0.107E+04 -.422E+00 0.292E+01 -.107E+04 -.441E-01 -.382E-01 -.139E+00 -.331E-03 0.196E-02 -.224E-01
0.261E+01 0.755E+00 0.107E+04 -.261E+01 -.750E+00 -.107E+04 -.753E-02 0.941E-02 -.991E-01 -.197E-02 0.355E-03 -.221E-01
0.175E+01 -.115E+01 0.107E+04 -.174E+01 0.114E+01 -.107E+04 0.169E-01 -.511E-01 -.121E+00 -.143E-02 0.103E-02 -.196E-01
-.183E+01 0.244E+01 0.107E+04 0.184E+01 -.243E+01 -.107E+04 -.644E-02 -.924E-02 -.229E+00 0.116E-02 -.146E-02 -.215E-01
0.504E+00 0.142E+01 0.107E+04 -.514E+00 -.143E+01 -.106E+04 0.385E-02 -.765E-02 -.228E+00 -.264E-04 -.654E-03 -.190E-01
0.191E+01 0.327E+01 0.107E+04 -.196E+01 -.325E+01 -.107E+04 0.553E-02 -.561E-02 -.199E+00 0.237E-03 -.255E-02 -.212E-01
-.326E+00 -.955E-01 0.106E+04 0.344E+00 -.684E-03 -.106E+04 -.134E-01 0.118E-01 -.256E+00 -.556E-03 0.693E-03 -.203E-01
0.113E+02 0.177E+02 -.754E+03 -.113E+02 -.176E+02 0.754E+03 -.492E-01 -.977E-01 0.289E+00 -.388E-02 -.458E-02 -.611E-01
0.172E+02 -.260E+01 -.755E+03 -.171E+02 0.258E+01 0.755E+03 -.117E+00 -.652E-02 0.170E+00 -.554E-02 0.222E-02 -.593E-01
0.788E+01 0.925E+01 -.770E+03 -.786E+01 -.920E+01 0.769E+03 -.222E-01 -.510E-01 0.456E+00 -.163E-02 -.703E-03 -.560E-01
0.474E-01 -.285E+01 -.764E+03 -.483E-01 0.280E+01 0.764E+03 0.535E-02 0.518E-01 0.490E+00 0.239E-02 0.150E-02 -.566E-01
0.379E+01 0.131E+02 -.768E+03 -.374E+01 -.131E+02 0.767E+03 -.403E-01 -.239E-01 0.434E+00 -.411E-04 -.447E-02 -.564E-01
-.429E+01 -.697E+01 -.774E+03 0.427E+01 0.696E+01 0.774E+03 0.153E-01 0.108E-01 0.482E+00 0.341E-02 0.253E-02 -.569E-01
0.255E+01 0.415E+01 -.774E+03 -.256E+01 -.415E+01 0.773E+03 0.827E-02 0.114E-03 0.475E+00 0.384E-03 -.701E-03 -.556E-01
0.708E+01 -.541E+01 -.768E+03 -.705E+01 0.542E+01 0.767E+03 -.298E-01 -.287E-02 0.465E+00 -.883E-03 0.893E-03 -.548E-01
-.156E+02 -.757E+01 -.749E+03 0.156E+02 0.748E+01 0.748E+03 0.372E-01 0.499E-01 0.454E+00 0.592E-02 0.160E-02 -.647E-01
-.753E+01 0.152E+02 -.743E+03 0.755E+01 -.152E+02 0.742E+03 0.840E-02 -.540E-01 0.575E+00 0.211E-02 -.627E-02 -.641E-01
-.137E+01 -.771E+01 -.739E+03 0.128E+01 0.769E+01 0.739E+03 0.102E+00 0.137E-01 0.180E+00 -.290E-02 0.218E-02 -.677E-01
-.113E+02 0.640E+01 -.765E+03 0.112E+02 -.638E+01 0.765E+03 0.390E-01 0.845E-02 0.448E+00 0.335E-02 -.269E-02 -.580E-01
-.671E+01 -.173E+02 -.760E+03 0.670E+01 0.172E+02 0.760E+03 0.129E-01 0.347E-01 0.485E+00 0.151E-02 0.589E-02 -.610E-01
-.328E+01 -.273E+01 -.773E+03 0.324E+01 0.274E+01 0.773E+03 0.416E-01 -.789E-02 0.503E+00 -.553E-03 0.108E-02 -.550E-01
0.374E+01 -.186E+02 -.763E+03 -.373E+01 0.183E+02 0.763E+03 0.318E-01 0.166E+00 0.291E+00 -.404E-02 0.418E-02 -.585E-01
-.315E+01 0.600E+01 -.768E+03 0.314E+01 -.595E+01 0.767E+03 -.561E-02 -.410E-01 0.474E+00 0.223E-03 -.263E-02 -.558E-01
0.140E+02 0.683E+02 -.244E+04 -.138E+02 -.686E+02 0.243E+04 -.211E+00 0.263E+00 0.103E+01 -.105E-01 -.211E-01 -.126E+00
0.282E+02 0.607E+02 -.260E+04 -.282E+02 -.609E+02 0.260E+04 0.676E-02 0.186E+00 0.103E+01 -.608E-02 -.141E-01 -.839E-01
0.785E+02 0.665E+02 -.253E+04 -.790E+02 -.675E+02 0.252E+04 0.475E+00 0.907E+00 0.198E+01 -.182E-01 -.599E-02 -.901E-01
-.836E+01 0.728E+02 -.257E+04 0.834E+01 -.730E+02 0.257E+04 0.360E-02 0.252E+00 0.850E+00 0.369E-02 -.197E-01 -.867E-01
0.245E+02 -.910E+02 -.244E+04 -.240E+02 0.919E+02 0.244E+04 -.561E+00 -.119E+01 0.224E+01 -.225E-01 0.164E-01 -.105E+00
0.150E+02 -.286E+02 -.260E+04 -.151E+02 0.288E+02 0.260E+04 0.123E+00 -.183E+00 0.951E+00 -.485E-02 0.386E-02 -.771E-01
0.575E+02 -.276E+02 -.258E+04 -.580E+02 0.278E+02 0.258E+04 0.511E+00 -.162E+00 0.136E+01 -.601E-02 0.473E-02 -.788E-01
0.813E+01 0.397E+01 -.263E+04 -.818E+01 -.397E+01 0.263E+04 0.463E-01 0.360E-02 0.963E+00 0.225E-02 -.103E-02 -.752E-01
0.964E+01 0.148E+02 -.263E+04 -.967E+01 -.149E+02 0.263E+04 0.568E-01 0.142E+00 0.101E+01 -.289E-02 -.747E-03 -.749E-01
-.921E+01 0.157E+02 -.261E+04 0.913E+01 -.157E+02 0.261E+04 0.123E+00 0.995E-02 0.103E+01 0.596E-02 -.316E-02 -.782E-01
-.299E+02 0.216E+02 -.262E+04 0.299E+02 -.217E+02 0.262E+04 -.629E-01 0.303E-01 0.981E+00 0.541E-02 -.570E-02 -.768E-01
-.823E+02 0.285E+02 -.251E+04 0.824E+02 -.285E+02 0.251E+04 -.211E+00 -.293E-01 0.732E+00 0.233E-01 -.156E-01 -.107E+00
-.172E+02 -.330E+02 -.262E+04 0.172E+02 0.329E+02 0.262E+04 0.121E-01 0.465E-01 0.995E+00 0.674E-02 0.122E-01 -.810E-01
-.471E+02 -.866E+02 -.248E+04 0.474E+02 0.866E+02 0.248E+04 -.277E+00 0.107E+00 0.228E+00 0.101E-01 0.237E-01 -.126E+00
-.623E+01 -.621E+02 -.260E+04 0.639E+01 0.622E+02 0.260E+04 -.167E+00 -.145E+00 0.981E+00 -.398E-02 0.180E-01 -.834E-01
-.446E+02 -.334E+02 -.260E+04 0.445E+02 0.334E+02 0.260E+04 -.635E-04 -.145E-01 0.982E+00 0.191E-01 0.829E-02 -.873E-01
-.759E+01 0.411E+02 -.265E+03 0.859E+01 -.410E+02 0.265E+03 0.293E+00 0.303E+00 0.922E+00 0.515E-02 -.122E-01 -.127E-01
-.322E+02 -.448E+02 -.209E+03 0.360E+02 0.496E+02 0.190E+03 -.176E+01 -.310E+01 0.113E+02 0.956E-02 0.884E-02 -.355E-01
-.199E+02 0.389E+02 -.298E+03 0.274E+02 -.446E+02 0.301E+03 -.635E+01 0.445E+01 -.236E+01 -.175E-01 0.205E-02 -.211E-01
-.237E+01 -.988E+02 -.332E+03 0.477E+01 0.108E+03 0.335E+03 -.259E+01 -.799E+01 -.260E+01 -.889E-02 0.754E-02 -.981E-02
-.141E+03 -.241E+03 -.166E+04 0.135E+03 0.254E+03 0.168E+04 0.754E+01 -.915E+01 -.974E+01 0.103E+00 0.192E-01 -.470E-01
0.213E+03 -.286E+02 -.182E+04 -.253E+03 0.106E+02 0.181E+04 0.387E+02 0.191E+02 0.119E+02 -.616E-01 0.209E-01 -.753E-01
-.286E+03 0.242E+03 -.168E+04 0.328E+03 -.265E+03 0.167E+04 -.401E+02 0.160E+02 0.340E+01 0.594E-01 -.751E-01 0.503E-02
0.271E+03 0.334E+02 -.177E+04 -.304E+03 -.243E+02 0.176E+04 0.310E+02 -.138E+02 0.943E+01 -.832E-01 -.231E-01 0.130E-01
-.858E+01 0.573E+02 -.192E+04 0.888E+01 -.546E+02 0.193E+04 -.406E+01 0.240E+01 -.155E+02 0.682E-01 -.689E-01 0.891E-01
-----------------------------------------------------------------------------------------------
-.226E+02 -.814E+01 -.622E+01 -.369E-12 0.284E-13 0.773E-11 0.225E+02 0.825E+01 0.878E+01 0.754E-01 -.121E+00 -.256E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.98364 6.35591 0.05988 -0.001910 0.008426 -0.217500
9.59780 8.75635 0.05976 0.001574 0.013837 -0.229486
8.21199 6.35583 0.06008 0.009929 0.002525 -0.196607
6.82614 8.75640 0.05996 0.011806 0.018119 -0.204354
12.36941 3.95541 0.05993 -0.008619 0.000102 -0.207423
10.98367 1.55513 0.05980 -0.001403 0.009556 -0.227477
9.59789 3.95548 0.05981 0.014374 0.002280 -0.223950
2.66837 1.55505 0.05969 -0.007904 -0.002730 -0.233324
15.14123 8.75638 0.06006 0.000208 0.016504 -0.196232
13.75528 6.35589 0.06000 -0.008215 0.008263 -0.205008
12.36939 8.75628 0.06000 -0.008690 0.006845 -0.203910
5.44018 6.35589 0.05987 0.002117 0.004281 -0.218029
8.21199 1.55505 0.05982 0.009334 0.002695 -0.221876
6.82616 3.95544 0.06010 0.008355 -0.001402 -0.192474
5.44018 1.55506 0.06000 0.002517 0.002135 -0.203327
4.05426 3.95541 0.06001 -0.003216 -0.002839 -0.202141
12.36948 7.15583 2.32743 -0.003321 -0.006202 0.183705
10.98360 4.75544 2.32742 -0.003445 -0.004678 0.193756
9.59775 7.15608 2.32753 -0.003769 0.020071 0.189748
13.75588 4.75564 2.32783 0.050864 0.003300 0.216157
10.98350 9.55618 2.32754 -0.015112 -0.013781 0.195475
4.05445 2.35532 2.32766 0.013666 0.010997 0.205974
8.21200 9.55625 2.32716 0.016290 -0.013091 0.166845
12.36986 2.35529 2.32749 0.044331 0.006789 0.191181
8.21143 4.75575 2.32797 -0.043055 0.032601 0.228327
6.82565 7.15549 2.32793 -0.032169 -0.041938 0.234356
5.43994 4.75575 2.32855 -0.014622 0.014865 0.293438
15.14142 7.15523 2.32805 0.024060 -0.066543 0.242496
9.59768 2.35521 2.32734 0.000873 -0.001701 0.179050
13.75533 9.55615 2.32749 -0.005676 -0.019553 0.192839
6.82565 2.35528 2.32776 -0.046958 0.009255 0.211073
16.52704 9.55547 2.32789 0.004167 -0.083557 0.236819
5.44164 3.15117 4.59692 0.000628 0.005690 -0.005886
4.05813 5.54908 4.60008 -0.069102 -0.027544 -0.158560
2.67059 3.15028 4.58706 -0.005708 -0.001650 0.020826
12.36689 5.54564 4.58027 0.006624 -0.002382 0.030101
6.82793 0.74981 4.58224 0.018402 0.017141 0.047766
10.98193 7.94769 4.58315 -0.003897 -0.002364 0.035426
4.05224 0.74772 4.58166 0.005879 0.002706 0.027956
13.75375 7.95068 4.58095 0.004772 0.006619 0.040436
9.59586 5.54577 4.58343 0.003446 -0.040605 0.065846
8.21151 3.15131 4.58402 0.032908 -0.016211 0.026426
6.82214 5.55076 4.60032 0.012885 -0.003191 -0.006209
10.98228 3.14595 4.58299 -0.023659 0.030161 0.078746
8.20995 7.94892 4.58248 0.004896 0.018930 0.027898
1.27857 0.74876 4.57936 0.004608 0.007594 0.046809
5.43871 7.94420 4.59276 0.031271 -0.102602 0.181301
9.59859 0.75114 4.58074 -0.019576 0.008638 0.049943
6.84272 3.92713 6.89482 0.015183 -0.058529 0.079788
5.43888 1.52544 6.88280 -0.018025 0.071413 -0.001033
4.04090 3.92478 6.89462 -0.050281 -0.120601 -0.322416
8.21188 1.53449 6.89199 -0.009205 0.105586 0.247021
5.43473 6.35360 6.90579 -0.037160 -0.226267 -0.055940
15.13028 8.75511 6.88004 0.018561 -0.023844 0.034658
13.73113 6.34831 6.87445 -0.016839 -0.001007 -0.108541
12.36323 8.74186 6.88709 -0.003025 0.006453 -0.029089
2.66256 1.53090 6.88315 0.027391 0.050979 0.003608
12.35883 3.93792 6.88472 0.046853 -0.004583 -0.002951
10.98318 1.53917 6.89035 0.011074 -0.011956 -0.053171
9.60430 3.93754 6.90047 -0.184805 -0.070787 0.411710
9.59655 8.73819 6.88778 0.001852 -0.008795 -0.013757
8.23043 6.34501 6.89430 -0.040298 0.062465 -0.201814
6.83333 8.74943 6.88441 -0.013265 -0.010195 0.017795
10.98084 6.34020 6.89053 -0.011711 0.002525 -0.034366
8.45736 3.26513 9.22992 1.290106 0.407227 1.338719
8.13411 5.48086 9.09033 2.081211 1.661514 -8.225040
5.61043 4.94535 9.42906 1.091188 -1.318657 0.633301
5.13638 6.32039 9.41508 -0.188780 1.221737 0.545816
7.99151 5.27480 9.91383 1.696789 4.445757 5.551884
4.84294 5.45310 9.13244 -1.824489 1.119676 -1.766239
8.86966 3.56494 10.63212 2.361081 -7.393094 -2.447122
6.33614 4.65705 10.66259 -2.546151 -4.803157 4.555238
7.75771 4.33739 11.13477 -3.708013 5.059779 -0.645002
-----------------------------------------------------------------------------------
total drift: 0.002072 -0.003938 0.003415
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -448.5139353524 eV
energy without entropy= -448.5155081004 energy(sigma->0) = -448.51445960
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.217 7.203 7.797
2 0.377 0.217 7.203 7.797
3 0.376 0.217 7.203 7.797
4 0.376 0.217 7.204 7.797
5 0.376 0.217 7.205 7.798
6 0.377 0.217 7.205 7.799
7 0.377 0.217 7.205 7.798
8 0.376 0.217 7.204 7.797
9 0.376 0.217 7.204 7.797
10 0.376 0.217 7.204 7.797
11 0.377 0.217 7.203 7.797
12 0.377 0.217 7.204 7.798
13 0.376 0.217 7.204 7.798
14 0.376 0.217 7.203 7.797
15 0.376 0.217 7.203 7.797
16 0.376 0.217 7.203 7.797
17 0.367 0.277 7.197 7.842
18 0.367 0.277 7.197 7.841
19 0.367 0.276 7.199 7.843
20 0.366 0.276 7.200 7.842
21 0.367 0.277 7.199 7.842
22 0.367 0.276 7.199 7.841
23 0.367 0.277 7.199 7.843
24 0.367 0.277 7.198 7.841
25 0.366 0.276 7.200 7.842
26 0.366 0.276 7.199 7.841
27 0.366 0.275 7.199 7.840
28 0.366 0.276 7.199 7.841
29 0.367 0.277 7.196 7.840
30 0.367 0.277 7.198 7.842
31 0.367 0.276 7.198 7.841
32 0.367 0.277 7.199 7.843
33 0.365 0.272 7.197 7.833
34 0.364 0.271 7.201 7.836
35 0.365 0.273 7.195 7.833
36 0.365 0.273 7.197 7.835
37 0.365 0.273 7.197 7.835
38 0.365 0.272 7.197 7.834
39 0.365 0.272 7.197 7.834
40 0.365 0.273 7.197 7.835
41 0.365 0.272 7.199 7.836
42 0.366 0.272 7.198 7.835
43 0.365 0.272 7.197 7.834
44 0.366 0.273 7.199 7.837
45 0.365 0.272 7.200 7.837
46 0.366 0.273 7.197 7.836
47 0.366 0.275 7.188 7.829
48 0.366 0.273 7.199 7.837
49 0.370 0.213 7.216 7.799
50 0.375 0.214 7.203 7.792
51 0.364 0.205 7.220 7.789
52 0.373 0.218 7.198 7.790
53 0.358 0.223 7.195 7.775
54 0.375 0.214 7.206 7.796
55 0.373 0.211 7.212 7.796
56 0.376 0.215 7.201 7.792
57 0.375 0.215 7.201 7.791
58 0.375 0.214 7.203 7.792
59 0.375 0.214 7.203 7.792
60 0.373 0.220 7.197 7.790
61 0.376 0.215 7.201 7.792
62 0.380 0.217 7.215 7.812
63 0.375 0.214 7.205 7.793
64 0.376 0.216 7.201 7.792
65 0.680 0.152 0.058 0.890
66 1.283 0.914 0.472 2.669
67 1.209 0.885 0.422 2.516
68 1.203 0.674 0.378 2.254
69 0.144 0.680 0.000 0.823
70 0.149 0.642 0.000 0.791
71 0.155 0.630 0.000 0.785
72 0.155 0.629 0.000 0.784
73 0.508 0.675 0.130 1.313
--------------------------------------------------
tot 29.19 21.57 462.33 513.09
magnetization (x)
# of ion s p d tot
------------------------------------------
1 -0.000 -0.000 -0.001 -0.001
2 -0.000 -0.000 -0.001 -0.001
3 -0.000 -0.000 -0.001 -0.001
4 -0.000 -0.000 -0.000 -0.000
5 0.000 0.000 -0.000 -0.000
6 -0.000 -0.000 -0.001 -0.001
7 -0.000 -0.000 -0.001 -0.001
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 -0.000 -0.000
12 -0.000 -0.000 -0.000 -0.000
13 -0.000 -0.000 -0.001 -0.001
14 -0.000 -0.000 -0.001 -0.001
15 -0.000 -0.000 -0.001 -0.001
16 -0.000 0.000 -0.000 -0.000
17 -0.000 0.000 -0.000 -0.000
18 -0.000 0.000 -0.001 -0.001
19 -0.000 0.000 -0.001 -0.001
20 -0.000 0.000 -0.001 -0.001
21 -0.000 -0.000 -0.001 -0.001
22 0.000 -0.000 -0.000 -0.000
23 -0.000 -0.000 -0.001 -0.001
24 0.000 0.000 -0.000 -0.000
25 -0.000 0.000 -0.002 -0.002
26 -0.000 0.000 -0.000 -0.000
27 -0.000 -0.000 0.000 0.000
28 -0.000 0.000 -0.000 -0.000
29 -0.000 0.000 -0.001 -0.001
30 -0.000 0.000 -0.001 -0.001
31 -0.000 0.000 -0.001 -0.001
32 -0.000 0.000 -0.002 -0.002
33 -0.000 -0.000 -0.001 -0.001
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 -0.000 -0.000
38 -0.000 0.000 -0.001 -0.001
39 -0.000 -0.000 -0.000 -0.000
40 0.000 0.000 -0.000 -0.000
41 -0.000 0.000 -0.001 -0.001
42 -0.000 -0.000 -0.001 -0.001
43 0.000 -0.000 -0.000 -0.000
44 -0.000 -0.000 -0.000 -0.000
45 0.000 -0.000 0.000 0.000
46 -0.000 0.000 -0.000 -0.001
47 -0.000 0.000 -0.000 -0.000
48 0.000 0.000 -0.001 -0.001
49 0.000 0.000 -0.001 -0.001
50 -0.000 0.000 -0.000 -0.000
51 0.000 0.000 0.000 0.000
52 0.000 0.000 -0.001 -0.001
53 0.000 -0.000 0.001 0.001
54 -0.000 0.000 0.000 0.000
55 0.000 0.000 0.000 0.000
56 0.000 0.000 -0.000 -0.000
57 -0.000 0.000 -0.001 -0.001
58 -0.000 0.000 -0.000 -0.000
59 0.000 0.000 -0.000 -0.000
60 0.000 -0.000 0.001 0.001
61 -0.000 0.000 -0.000 -0.000
62 0.000 -0.000 0.002 0.002
63 -0.000 0.000 -0.000 -0.000
64 0.000 -0.000 -0.001 -0.001
65 -0.001 -0.000 -0.000 -0.001
66 -0.000 0.003 0.003 0.006
67 -0.000 0.000 0.000 0.001
68 -0.000 0.000 0.000 0.000
69 0.000 0.004 -0.000 0.004
70 0.000 0.000 -0.000 0.000
71 -0.000 0.000 -0.000 0.000
72 0.000 0.005 -0.000 0.005
73 0.000 -0.001 -0.000 -0.001
--------------------------------------------------
tot -0.00 0.01 -0.02 -0.01
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): 6575.440
User time (sec): 5353.948
System time (sec): 1221.492
Elapsed time (sec): 6577.578
Maximum memory used (kb): 217120.
Average memory used (kb): N/A
Minor page faults: 241727
Major page faults: 0
Voluntary context switches: 3528