vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2023.11.02 22:39:26
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = H2O away from surface SiC
PREC = Normal
ENCUT = 400.000
IBRION = 2
NSW = 800
ISIF = 3
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 180
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.77 0.73 0.32
NPAR = 4
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
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
POTCAR: PAW_PBE C 08Apr2002
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
POTCAR: PAW_PBE O 08Apr2002
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 H 15Jun2001
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
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 2 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (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 H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: H2O away from surface SiC
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 0.111 0.222 0.626- 37 1.90
2 0.111 0.222 0.374- 39 1.89 57 1.89 42 1.89 38 1.90
3 0.222 0.111 0.500- 37 1.89 46 1.89 43 1.89 39 1.90
4 0.222 0.111 0.248- 38 1.89 47 1.89 44 1.89
5 0.111 0.556 0.626- 40 1.90
6 0.111 0.556 0.374- 60 1.89 45 1.89 42 1.89 41 1.90
7 0.222 0.444 0.500- 49 1.89 37 1.89 40 1.89 42 1.90
8 0.222 0.444 0.248- 50 1.89 38 1.89 41 1.89
9 0.111 0.889 0.626- 43 1.90
10 0.111 0.889 0.374- 45 1.89 63 1.89 39 1.89 44 1.90
11 0.222 0.778 0.500- 43 1.89 52 1.89 40 1.89 45 1.90
12 0.222 0.778 0.248- 44 1.89 53 1.89 41 1.89
13 0.444 0.222 0.626- 46 1.90
14 0.444 0.222 0.374- 39 1.89 51 1.89 48 1.89 47 1.90
15 0.556 0.111 0.500- 55 1.89 52 1.89 46 1.89 48 1.90
16 0.556 0.111 0.248- 56 1.89 53 1.89 47 1.89
17 0.444 0.556 0.626- 49 1.90
18 0.444 0.556 0.374- 42 1.89 54 1.89 51 1.89 50 1.90
19 0.556 0.444 0.500- 58 1.89 46 1.89 49 1.89 51 1.90
20 0.556 0.444 0.248- 59 1.89 47 1.89 50 1.89
21 0.444 0.889 0.626- 52 1.90
22 0.444 0.889 0.374- 45 1.89 48 1.89 54 1.89 53 1.90
23 0.556 0.778 0.500- 61 1.89 49 1.89 52 1.89 54 1.90
24 0.556 0.778 0.248- 62 1.89 50 1.89 53 1.89
25 0.778 0.222 0.626- 55 1.90
26 0.778 0.222 0.374- 57 1.89 48 1.89 60 1.89 56 1.90
27 0.889 0.111 0.500- 55 1.89 37 1.89 61 1.89 57 1.90
28 0.889 0.111 0.248- 56 1.89 38 1.89 62 1.89
29 0.778 0.556 0.626- 58 1.90
30 0.778 0.556 0.374- 51 1.89 63 1.89 60 1.89 59 1.90
31 0.889 0.444 0.500- 40 1.89 55 1.89 58 1.89 60 1.90
32 0.889 0.444 0.248- 41 1.89 56 1.89 59 1.89
33 0.778 0.889 0.626- 61 1.90
34 0.778 0.889 0.374- 63 1.89 54 1.89 57 1.89 62 1.90
35 0.889 0.778 0.500- 61 1.89 43 1.89 58 1.89 63 1.90
36 0.889 0.778 0.248- 62 1.89 44 1.89 59 1.89
37 0.111 0.222 0.531- 3 1.89 27 1.89 7 1.89 1 1.90
38 0.111 0.222 0.280- 4 1.89 28 1.89 8 1.89 2 1.90
39 0.222 0.111 0.406- 2 1.89 14 1.89 10 1.89 3 1.90
40 0.111 0.556 0.531- 31 1.89 11 1.89 7 1.89 5 1.90
41 0.111 0.556 0.280- 32 1.89 12 1.89 8 1.89 6 1.90
42 0.222 0.444 0.406- 18 1.89 2 1.89 6 1.89 7 1.90
43 0.111 0.889 0.531- 11 1.89 35 1.89 3 1.89 9 1.90
44 0.111 0.889 0.280- 12 1.89 36 1.89 4 1.89 10 1.90
45 0.222 0.778 0.406- 10 1.89 22 1.89 6 1.89 11 1.90
46 0.444 0.222 0.531- 3 1.89 19 1.89 15 1.89 13 1.90
47 0.444 0.222 0.280- 4 1.89 20 1.89 16 1.89 14 1.90
48 0.556 0.111 0.406- 26 1.89 22 1.89 14 1.89 15 1.90
49 0.444 0.556 0.531- 7 1.89 23 1.89 19 1.89 17 1.90
50 0.444 0.556 0.280- 8 1.89 24 1.89 20 1.89 18 1.90
51 0.556 0.444 0.406- 30 1.89 14 1.89 18 1.89 19 1.90
52 0.444 0.889 0.531- 11 1.89 15 1.89 23 1.89 21 1.90
53 0.444 0.889 0.280- 12 1.89 16 1.89 24 1.89 22 1.90
54 0.556 0.778 0.406- 34 1.89 18 1.89 22 1.89 23 1.90
55 0.778 0.222 0.531- 27 1.89 15 1.89 31 1.89 25 1.90
56 0.778 0.222 0.280- 28 1.89 16 1.89 32 1.89 26 1.90
57 0.889 0.111 0.406- 26 1.89 2 1.89 34 1.89 27 1.90
58 0.778 0.556 0.531- 19 1.89 35 1.89 31 1.89 29 1.90
59 0.778 0.556 0.280- 20 1.89 36 1.89 32 1.89 30 1.90
60 0.889 0.444 0.406- 6 1.89 26 1.89 30 1.89 31 1.90
61 0.778 0.889 0.531- 35 1.89 23 1.89 27 1.89 33 1.90
62 0.778 0.889 0.280- 36 1.89 24 1.89 28 1.89 34 1.90
63 0.889 0.778 0.406- 34 1.89 10 1.89 30 1.89 35 1.90
64 0.441 0.527 0.926- 66 1.04 65 1.04
65 0.551 0.523 0.927- 64 1.04
66 0.356 0.423 0.953- 64 1.04
LATTYP: Found a hexagonal cell.
ALAT = 9.2563800000
C/A-ratio = 2.1747421778
Lattice vectors:
A1 = ( 9.2563800000, 0.0000000000, 0.0000000000)
A2 = ( -4.6281900000, 8.0162602300, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 20.1302400000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
hexagonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 24 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
hexagonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 24 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1493.6950
direct lattice vectors reciprocal lattice vectors
9.256380000 0.000000000 0.000000000 0.108033594 0.062373225 0.000000000
-4.628190000 8.016260230 0.000000000 0.000000000 0.124746449 0.000000000
0.000000000 0.000000000 20.130240000 0.000000000 0.000000000 0.049676507
length of vectors
9.256380000 9.256380003 20.130240000 0.124746449 0.124746449 0.049676507
position of ions in fractional coordinates (direct lattice)
0.111111110 0.222222220 0.625907360
0.111111110 0.222222220 0.374289890
0.222222220 0.111111110 0.500098630
0.222222220 0.111111110 0.248481160
0.111111110 0.555555560 0.625907360
0.111111110 0.555555560 0.374289890
0.222222220 0.444444440 0.500098630
0.222222220 0.444444440 0.248481160
0.111111110 0.888888890 0.625907360
0.111111110 0.888888890 0.374289890
0.222222220 0.777777780 0.500098630
0.222222220 0.777777780 0.248481160
0.444444440 0.222222220 0.625907360
0.444444440 0.222222220 0.374289890
0.555555560 0.111111110 0.500098630
0.555555560 0.111111110 0.248481160
0.444444440 0.555555560 0.625907360
0.444444440 0.555555560 0.374289890
0.555555560 0.444444440 0.500098630
0.555555560 0.444444440 0.248481160
0.444444440 0.888888890 0.625907360
0.444444440 0.888888890 0.374289890
0.555555560 0.777777780 0.500098630
0.555555560 0.777777780 0.248481160
0.777777780 0.222222220 0.625907360
0.777777780 0.222222220 0.374289890
0.888888890 0.111111110 0.500098630
0.888888890 0.111111110 0.248481160
0.777777780 0.555555560 0.625907360
0.777777780 0.555555560 0.374289890
0.888888890 0.444444440 0.500098630
0.888888890 0.444444440 0.248481160
0.777777780 0.888888890 0.625907360
0.777777780 0.888888890 0.374289890
0.888888890 0.777777780 0.500098630
0.888888890 0.777777780 0.248481160
0.111111110 0.222222220 0.531353560
0.111111110 0.222222220 0.279736090
0.222222220 0.111111110 0.405544820
0.111111110 0.555555560 0.531353560
0.111111110 0.555555560 0.279736090
0.222222220 0.444444440 0.405544820
0.111111110 0.888888890 0.531353560
0.111111110 0.888888890 0.279736090
0.222222220 0.777777780 0.405544820
0.444444440 0.222222220 0.531353560
0.444444440 0.222222220 0.279736090
0.555555560 0.111111110 0.405544820
0.444444440 0.555555560 0.531353560
0.444444440 0.555555560 0.279736090
0.555555560 0.444444440 0.405544820
0.444444440 0.888888890 0.531353560
0.444444440 0.888888890 0.279736090
0.555555560 0.777777780 0.405544820
0.777777780 0.222222220 0.531353560
0.777777780 0.222222220 0.279736090
0.888888890 0.111111110 0.405544820
0.777777780 0.555555560 0.531353560
0.777777780 0.555555560 0.279736090
0.888888890 0.444444440 0.405544820
0.777777780 0.888888890 0.531353560
0.777777780 0.888888890 0.279736090
0.888888890 0.777777780 0.405544820
0.440933300 0.526787340 0.926009300
0.550936720 0.522666940 0.927065840
0.355600530 0.422841850 0.952662640
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.054016797 0.031186612 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.062373225 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.049676507 0.000000000 0.000000000 1.000000000
Length of vectors
0.062373225 0.062373225 0.049676507
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 -0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.500000 0.500000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.054017 0.031187 0.000000 1.000000
0.000000 0.062373 0.000000 1.000000
0.054017 0.093560 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 164
number of dos NEDOS = 301 number of ions NIONS = 66
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 225792
max r-space proj IRMAX = 1716 max aug-charges IRDMAX= 5253
dimension x,y,z NGX = 48 NGY = 48 NGZ = 98
dimension x,y,z NGXF= 96 NGYF= 96 NGZF= 196
support grid NGXF= 96 NGYF= 96 NGZF= 196
ions per type = 36 27 1 2
NGX,Y,Z is equivalent to a cutoff of 8.62, 8.62, 8.09 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.24, 17.24, 16.19 a.u.
SYSTEM = H2O away from surface SiC
POSCAR = H2O away from surface SiC
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal 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 = 1 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. 15.09 15.09 32.83*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 180; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T 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 = -0.00050 -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 800 number of steps for IOM
NBLOCK = 1; KBLOCK = 800 inner block; outer block
IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 1 steps in history (QN), initial steepest desc. (CG)
ISIF = 3 stress and relaxation
IWAVPR = 11 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 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 = 0.13E+47 mass= -0.196E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 12.01 16.00 1.00
Ionic Valenz
ZVAL = 4.00 4.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.77 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 260.0000 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
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 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 = 0.0010 energy-eigenvalue tresh-hold
EBREAK = 0.15E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 22.63 152.73
Fermi-wavevector in a.u.,A,eV,Ry = 0.914068 1.727339 11.367951 0.835521
Thomas-Fermi vector in A = 2.038653
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 = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
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
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser 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
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
--------------------------------------------------------------------------------------------------------
conjugate gradient relaxation of ions
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after 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 34
real space projection 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 = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1493.70
direct lattice vectors reciprocal lattice vectors
9.256380000 0.000000000 0.000000000 0.108033594 0.062373225 0.000000000
-4.628190000 8.016260230 0.000000000 0.000000000 0.124746449 0.000000000
0.000000000 0.000000000 20.130240000 0.000000000 0.000000000 0.049676507
length of vectors
9.256380000 9.256380003 20.130240000 0.124746449 0.124746449 0.049676507
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.05401680 0.03118661 0.00000000 0.250
0.00000000 0.06237322 0.00000000 0.250
0.05401680 0.09355984 0.00000000 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 -0.00000000 0.00000000 0.250
0.00000000 0.50000000 0.00000000 0.250
0.50000000 0.50000000 0.00000000 0.250
position of ions in fractional coordinates (direct lattice)
0.11111111 0.22222222 0.62590736
0.11111111 0.22222222 0.37428989
0.22222222 0.11111111 0.50009863
0.22222222 0.11111111 0.24848116
0.11111111 0.55555556 0.62590736
0.11111111 0.55555556 0.37428989
0.22222222 0.44444444 0.50009863
0.22222222 0.44444444 0.24848116
0.11111111 0.88888889 0.62590736
0.11111111 0.88888889 0.37428989
0.22222222 0.77777778 0.50009863
0.22222222 0.77777778 0.24848116
0.44444444 0.22222222 0.62590736
0.44444444 0.22222222 0.37428989
0.55555556 0.11111111 0.50009863
0.55555556 0.11111111 0.24848116
0.44444444 0.55555556 0.62590736
0.44444444 0.55555556 0.37428989
0.55555556 0.44444444 0.50009863
0.55555556 0.44444444 0.24848116
0.44444444 0.88888889 0.62590736
0.44444444 0.88888889 0.37428989
0.55555556 0.77777778 0.50009863
0.55555556 0.77777778 0.24848116
0.77777778 0.22222222 0.62590736
0.77777778 0.22222222 0.37428989
0.88888889 0.11111111 0.50009863
0.88888889 0.11111111 0.24848116
0.77777778 0.55555556 0.62590736
0.77777778 0.55555556 0.37428989
0.88888889 0.44444444 0.50009863
0.88888889 0.44444444 0.24848116
0.77777778 0.88888889 0.62590736
0.77777778 0.88888889 0.37428989
0.88888889 0.77777778 0.50009863
0.88888889 0.77777778 0.24848116
0.11111111 0.22222222 0.53135356
0.11111111 0.22222222 0.27973609
0.22222222 0.11111111 0.40554482
0.11111111 0.55555556 0.53135356
0.11111111 0.55555556 0.27973609
0.22222222 0.44444444 0.40554482
0.11111111 0.88888889 0.53135356
0.11111111 0.88888889 0.27973609
0.22222222 0.77777778 0.40554482
0.44444444 0.22222222 0.53135356
0.44444444 0.22222222 0.27973609
0.55555556 0.11111111 0.40554482
0.44444444 0.55555556 0.53135356
0.44444444 0.55555556 0.27973609
0.55555556 0.44444444 0.40554482
0.44444444 0.88888889 0.53135356
0.44444444 0.88888889 0.27973609
0.55555556 0.77777778 0.40554482
0.77777778 0.22222222 0.53135356
0.77777778 0.22222222 0.27973609
0.88888889 0.11111111 0.40554482
0.77777778 0.55555556 0.53135356
0.77777778 0.55555556 0.27973609
0.88888889 0.44444444 0.40554482
0.77777778 0.88888889 0.53135356
0.77777778 0.88888889 0.27973609
0.88888889 0.77777778 0.40554482
0.44093330 0.52678734 0.92600930
0.55093672 0.52266694 0.92706584
0.35560053 0.42284185 0.95266264
position of ions in cartesian coordinates (Angst):
0.00000000 1.78139114 12.59966537
0.00000000 1.78139114 7.53454532
1.54272998 0.89069557 10.06710545
1.54272998 0.89069557 5.00198539
-1.54273003 4.45347794 12.59966537
-1.54273003 4.45347794 7.53454532
0.00000000 3.56278229 10.06710545
0.00000000 3.56278229 5.00198539
-3.08546002 7.12556466 12.59966537
-3.08546002 7.12556466 7.53454532
-1.54273003 6.23486909 10.06710545
-1.54273003 6.23486909 5.00198539
3.08545997 1.78139114 12.59966537
3.08545997 1.78139114 7.53454532
4.62819005 0.89069557 10.06710545
4.62819005 0.89069557 5.00198539
1.54272994 4.45347794 12.59966537
1.54272994 4.45347794 7.53454532
3.08546006 3.56278229 10.06710545
3.08546006 3.56278229 5.00198539
-0.00000005 7.12556466 12.59966537
-0.00000005 7.12556466 7.53454532
1.54273003 6.23486909 10.06710545
1.54273003 6.23486909 5.00198539
6.17092003 1.78139114 12.59966537
6.17092003 1.78139114 7.53454532
7.71365002 0.89069557 10.06710545
7.71365002 0.89069557 5.00198539
4.62819000 4.45347794 12.59966537
4.62819000 4.45347794 7.53454532
6.17092003 3.56278229 10.06710545
6.17092003 3.56278229 5.00198539
3.08546002 7.12556466 12.59966537
3.08546002 7.12556466 7.53454532
4.62819000 6.23486909 10.06710545
4.62819000 6.23486909 5.00198539
0.00000000 1.78139114 10.69627469
0.00000000 1.78139114 5.63115463
1.54272998 0.89069557 8.16371456
-1.54273003 4.45347794 10.69627469
-1.54273003 4.45347794 5.63115463
0.00000000 3.56278229 8.16371456
-3.08546002 7.12556466 10.69627469
-3.08546002 7.12556466 5.63115463
-1.54273003 6.23486909 8.16371456
3.08545997 1.78139114 10.69627469
3.08545997 1.78139114 5.63115463
4.62819005 0.89069557 8.16371456
1.54272994 4.45347794 10.69627469
1.54272994 4.45347794 5.63115463
3.08546006 3.56278229 8.16371456
-0.00000005 7.12556466 10.69627469
-0.00000005 7.12556466 5.63115463
1.54273003 6.23486909 8.16371456
6.17092003 1.78139114 10.69627469
6.17092003 1.78139114 5.63115463
7.71365002 0.89069557 8.16371456
4.62819000 4.45347794 10.69627469
4.62819000 4.45347794 5.63115463
6.17092003 3.56278229 8.16371456
3.08546002 7.12556466 10.69627469
3.08546002 7.12556466 5.63115463
4.62819000 6.23486909 8.16371456
1.64337428 4.22286440 18.64078945
2.68067773 4.18983420 18.66205786
1.33458121 3.38961031 19.17732758
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 27113
k-point 2 : 0.5000-0.0000 0.0000 plane waves: 27162
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 27162
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 27162
maximum and minimum number of plane-waves per node : 27162 27113
maximum number of plane-waves: 27162
maximum index in each direction:
IXMAX= 15 IYMAX= 15 IZMAX= 32
IXMIN= -15 IYMIN= -15 IZMIN= -32
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 64 to avoid them
WARNING: aliasing errors must be expected set NGY to 64 to avoid them
WARNING: aliasing errors must be expected set NGZ to 140 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 168459. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7561. kBytes
fftplans : 16203. kBytes
grid : 41840. kBytes
one-center: 202. kBytes
wavefun : 72653. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 65
(NGX = 96 NGY = 96 NGZ =196)
gives a total of 62465 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 260.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1614
Maximum index for augmentation-charges 1241 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.155
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 4
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1336
total energy-change (2. order) : 0.1318919E+04 (-0.9189321E+04)
number of electron 260.0000000 magnetization
augmentation part 260.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 154.13278835
Ewald energy TEWEN = 28835.62553050
-Hartree energ DENC = -36438.87506350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 61.39871941
PAW double counting = 6453.36957016 -5837.20180753
entropy T*S EENTRO = 0.01419120
eigenvalues EBANDS = -49.56721281
atomic energy EATOM = 8140.02237012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1318.91908590 eV
energy without entropy = 1318.90489470 energy(sigma->0) = 1318.91435550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) :-0.1606411E+04 (-0.1540884E+04)
number of electron 260.0000000 magnetization
augmentation part 260.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 154.13278835
Ewald energy TEWEN = 28835.62553050
-Hartree energ DENC = -36438.87506350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 61.39871941
PAW double counting = 6453.36957016 -5837.20180753
entropy T*S EENTRO = -0.02784411
eigenvalues EBANDS = -1655.93588252
atomic energy EATOM = 8140.02237012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -287.49161911 eV
energy without entropy = -287.46377500 energy(sigma->0) = -287.48233774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.2005691E+03 (-0.1977581E+03)
number of electron 260.0000000 magnetization
augmentation part 260.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 154.13278835
Ewald energy TEWEN = 28835.62553050
-Hartree energ DENC = -36438.87506350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 61.39871941
PAW double counting = 6453.36957016 -5837.20180753
entropy T*S EENTRO = -0.16464068
eigenvalues EBANDS = -1856.36817818
atomic energy EATOM = 8140.02237012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -488.06071135 eV
energy without entropy = -487.89607067 energy(sigma->0) = -488.00583113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.1197141E+02 (-0.1192437E+02)
number of electron 260.0000000 magnetization
augmentation part 260.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 154.13278835
Ewald energy TEWEN = 28835.62553050
-Hartree energ DENC = -36438.87506350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 61.39871941
PAW double counting = 6453.36957016 -5837.20180753
entropy T*S EENTRO = -0.14467871
eigenvalues EBANDS = -1868.35955494
atomic energy EATOM = 8140.02237012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -500.03212613 eV
energy without entropy = -499.88744743 energy(sigma->0) = -499.98389990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.3682106E+00 (-0.3678260E+00)
number of electron 259.9999890 magnetization
augmentation part -2.9732677 magnetization
Broyden mixing:
rms(total) = 0.46218E+01 rms(broyden)= 0.46211E+01
rms(prec ) = 0.50593E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 154.13278835
Ewald energy TEWEN = 28835.62553050
-Hartree energ DENC = -36438.87506350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 61.39871941
PAW double counting = 6453.36957016 -5837.20180753
entropy T*S EENTRO = -0.14497351
eigenvalues EBANDS = -1868.72747078
atomic energy EATOM = 8140.02237012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -500.40033677 eV
energy without entropy = -500.25536327 energy(sigma->0) = -500.35201227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1464
total energy-change (2. order) : 0.5712418E+02 (-0.2072245E+02)
number of electron 259.9999909 magnetization
augmentation part -4.7269949 magnetization
Broyden mixing:
rms(total) = 0.20420E+01 rms(broyden)= 0.20417E+01
rms(prec ) = 0.20948E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2258
1.2258
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 154.13278835
Ewald energy TEWEN = 28835.62553050
-Hartree energ DENC = -36865.62211844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 81.26316725
PAW double counting = 13906.82771961 -13293.57149798
entropy T*S EENTRO = -0.25978035
eigenvalues EBANDS = -1401.69433600
atomic energy EATOM = 8140.02237012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.27615693 eV
energy without entropy = -443.01637659 energy(sigma->0) = -443.18956349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) :-0.1222126E+00 (-0.2580690E+01)
number of electron 259.9999912 magnetization
augmentation part -5.2797840 magnetization
Broyden mixing:
rms(total) = 0.99007E+00 rms(broyden)= 0.98981E+00
rms(prec ) = 0.11049E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2605
1.2605 1.2605
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 154.13278835
Ewald energy TEWEN = 28835.62553050
-Hartree energ DENC = -36960.19439059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 87.38749871
PAW double counting = 21831.11352844 -21218.84394624
entropy T*S EENTRO = -0.29191104
eigenvalues EBANDS = -1312.34983782
atomic energy EATOM = 8140.02237012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.39836956 eV
energy without entropy = -443.10645852 energy(sigma->0) = -443.30106588
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) :-0.2593627E+01 (-0.1100644E+01)
number of electron 259.9999917 magnetization
augmentation part -5.0929992 magnetization
Broyden mixing:
rms(total) = 0.98241E+00 rms(broyden)= 0.98231E+00
rms(prec ) = 0.22708E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0566
1.4569 1.2420 0.4709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 154.13278835
Ewald energy TEWEN = 28835.62553050
-Hartree energ DENC = -36965.48475162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 88.55081576
PAW double counting = 24967.42974669 -24355.65405822
entropy T*S EENTRO = 0.00582672
eigenvalues EBANDS = -1310.62026507
atomic energy EATOM = 8140.02237012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99199676 eV
energy without entropy = -445.99782349 energy(sigma->0) = -445.99393901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) : 0.3087003E+01 (-0.2991275E+01)
number of electron 259.9999911 magnetization
augmentation part -5.2047120 magnetization
Broyden mixing:
rms(total) = 0.39879E+00 rms(broyden)= 0.39865E+00
rms(prec ) = 0.53730E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2010
2.4490 1.0759 1.0759 0.2033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 154.13278835
Ewald energy TEWEN = 28835.62553050
-Hartree energ DENC = -36977.94684616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.00810168
PAW double counting = 26053.73415987 -25442.10737940
entropy T*S EENTRO = -0.30708416
eigenvalues EBANDS = -1295.06663456
atomic energy EATOM = 8140.02237012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.90499376 eV
energy without entropy = -442.59790961 energy(sigma->0) = -442.80263238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1520
total energy-change (2. order) : 0.2431584E-01 (-0.1425849E+00)
number of electron 259.9999910 magnetization
augmentation part -5.1042086 magnetization
Broyden mixing:
rms(total) = 0.18372E+00 rms(broyden)= 0.18369E+00
rms(prec ) = 0.23066E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0097
2.4250 1.0685 1.0685 0.2034 0.2832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 154.13278835
Ewald energy TEWEN = 28835.62553050
-Hartree energ DENC = -37010.35697360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 90.72380134
PAW double counting = 29059.14343661 -28447.90171255
entropy T*S EENTRO = -0.25243529
eigenvalues EBANDS = -1264.01748340
atomic energy EATOM = 8140.02237012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.88067793 eV
energy without entropy = -442.62824264 energy(sigma->0) = -442.79653283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) : 0.3578329E-01 (-0.2711963E-01)
number of electron 259.9999911 magnetization
augmentation part -5.1048652 magnetization
Broyden mixing:
rms(total) = 0.11923E+00 rms(broyden)= 0.11922E+00
rms(prec ) = 0.13855E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9638
2.3197 1.0979 1.0979 0.8552 0.2059 0.2059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 154.13278835
Ewald energy TEWEN = 28835.62553050
-Hartree energ DENC = -37013.62878253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 90.82355125
PAW double counting = 29015.46165568 -28404.19986228
entropy T*S EENTRO = -0.26408490
eigenvalues EBANDS = -1260.81806083
atomic energy EATOM = 8140.02237012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.84489463 eV
energy without entropy = -442.58080974 energy(sigma->0) = -442.75686633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1520
total energy-change (2. order) : 0.2776525E-01 (-0.1438217E-01)
number of electron 259.9999911 magnetization
augmentation part -5.1398616 magnetization
Broyden mixing:
rms(total) = 0.58487E-01 rms(broyden)= 0.58480E-01
rms(prec ) = 0.66079E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0418
2.0855 1.7004 1.1104 1.1104 0.8849 0.2042 0.1965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 154.13278835
Ewald energy TEWEN = 28835.62553050
-Hartree energ DENC = -37022.92874291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 91.09677123
PAW double counting = 28820.63962963 -28209.31271466
entropy T*S EENTRO = -0.26505378
eigenvalues EBANDS = -1251.82770787
atomic energy EATOM = 8140.02237012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.81712938 eV
energy without entropy = -442.55207560 energy(sigma->0) = -442.72877812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1480
total energy-change (2. order) :-0.9679943E-02 (-0.7817342E-02)
number of electron 259.9999911 magnetization
augmentation part -5.1480194 magnetization
Broyden mixing:
rms(total) = 0.64836E-01 rms(broyden)= 0.64828E-01
rms(prec ) = 0.78590E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0047
2.2078 1.7908 1.1587 1.1587 0.9417 0.3792 0.2033 0.1976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 154.13278835
Ewald energy TEWEN = 28835.62553050
-Hartree energ DENC = -37028.18782566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 91.23036409
PAW double counting = 28660.43684403 -28049.06244761
entropy T*S EENTRO = -0.26356518
eigenvalues EBANDS = -1246.76086797
atomic energy EATOM = 8140.02237012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.82680933 eV
energy without entropy = -442.56324415 energy(sigma->0) = -442.73895427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1480
total energy-change (2. order) : 0.3103499E-02 (-0.4463966E-02)
number of electron 259.9999911 magnetization
augmentation part -5.1454710 magnetization
Broyden mixing:
rms(total) = 0.37399E-01 rms(broyden)= 0.37394E-01
rms(prec ) = 0.45921E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9894
2.4039 1.6183 1.2622 1.2622 1.0392 0.6413 0.2035 0.1971 0.2771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 154.13278835
Ewald energy TEWEN = 28835.62553050
-Hartree energ DENC = -37030.14373540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 91.26977391
PAW double counting = 28650.45653911 -28039.07571272
entropy T*S EENTRO = -0.26595334
eigenvalues EBANDS = -1244.84530637
atomic energy EATOM = 8140.02237012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.82370583 eV
energy without entropy = -442.55775249 energy(sigma->0) = -442.73505471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1528
total energy-change (2. order) :-0.9090915E-03 (-0.2159126E-02)
number of electron 259.9999911 magnetization
augmentation part -5.1439651 magnetization
Broyden mixing:
rms(total) = 0.34322E-01 rms(broyden)= 0.34319E-01
rms(prec ) = 0.45608E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9381
2.4383 1.6094 1.3117 1.3117 1.0719 0.6362 0.3573 0.2037 0.1967 0.2440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 154.13278835
Ewald energy TEWEN = 28835.62553050
-Hartree energ DENC = -37033.05848461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 91.32495534
PAW double counting = 28647.42194796 -28036.03629286
entropy T*S EENTRO = -0.26624542
eigenvalues EBANDS = -1241.99118430
atomic energy EATOM = 8140.02237012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.82461492 eV
energy without entropy = -442.55836950 energy(sigma->0) = -442.73586645
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1464
total energy-change (2. order) : 0.3685235E-03 (-0.1524623E-02)
number of electron 259.9999911 magnetization
augmentation part -5.1441194 magnetization
Broyden mixing:
rms(total) = 0.17741E-01 rms(broyden)= 0.17736E-01
rms(prec ) = 0.23815E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0203
2.5137 2.5137 1.1451 1.1451 1.0592 1.0592 0.9045 0.2873 0.2037 0.1965
0.1949
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 154.13278835
Ewald energy TEWEN = 28835.62553050
-Hartree energ DENC = -37034.64786231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 91.34980871
PAW double counting = 28634.19115287 -28022.80143877
entropy T*S EENTRO = -0.26707732
eigenvalues EBANDS = -1240.42951854
atomic energy EATOM = 8140.02237012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.82424639 eV
energy without entropy = -442.55716907 energy(sigma->0) = -442.73522062
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1448
total energy-change (2. order) :-0.1715305E-02 (-0.2138075E-03)
number of electron 259.9999911 magnetization
augmentation part -5.1440308 magnetization
Broyden mixing:
rms(total) = 0.54360E-02 rms(broyden)= 0.54355E-02
rms(prec ) = 0.98173E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0500
2.6444 2.6444 1.1695 1.1695 1.1847 1.1847 0.9447 0.7749 0.2888 0.2035
0.1970 0.1945
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 154.13278835
Ewald energy TEWEN = 28835.62553050
-Hartree energ DENC = -37039.18777741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 91.40186748
PAW double counting = 28553.96490728 -27942.55787329
entropy T*S EENTRO = -0.26748397
eigenvalues EBANDS = -1235.96029075
atomic energy EATOM = 8140.02237012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.82596170 eV
energy without entropy = -442.55847773 energy(sigma->0) = -442.73680038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) :-0.1264791E-02 (-0.7186697E-04)
number of electron 259.9999911 magnetization
augmentation part -5.1447661 magnetization
Broyden mixing:
rms(total) = 0.48628E-02 rms(broyden)= 0.48619E-02
rms(prec ) = 0.79545E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0482
2.8909 2.5683 1.2656 1.2656 1.1455 1.1455 0.8525 0.8525 0.7566 0.2888
0.2036 0.1968 0.1948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 154.13278835
Ewald energy TEWEN = 28835.62553050
-Hartree energ DENC = -37042.08547266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 91.43327563
PAW double counting = 28541.30712201 -27929.89663840
entropy T*S EENTRO = -0.26749398
eigenvalues EBANDS = -1233.09870806
atomic energy EATOM = 8140.02237012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.82722649 eV
energy without entropy = -442.55973251 energy(sigma->0) = -442.73806183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1544
total energy-change (2. order) :-0.8195997E-03 (-0.7486289E-04)
number of electron 259.9999911 magnetization
augmentation part -5.1448679 magnetization
Broyden mixing:
rms(total) = 0.87901E-02 rms(broyden)= 0.87891E-02
rms(prec ) = 0.12388E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0459
3.1510 2.5516 1.3425 1.3425 1.0067 1.0067 1.2566 1.1086 0.7745 0.2888
0.2035 0.1969 0.1948 0.2185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 154.13278835
Ewald energy TEWEN = 28835.62553050
-Hartree energ DENC = -37043.47483874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 91.44132329
PAW double counting = 28539.93176518 -27928.52037566
entropy T*S EENTRO = -0.26746929
eigenvalues EBANDS = -1231.71913983
atomic energy EATOM = 8140.02237012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.82804609 eV
energy without entropy = -442.56057680 energy(sigma->0) = -442.73888966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.6829132E-03 (-0.8583642E-04)
number of electron 259.9999911 magnetization
augmentation part -5.1445152 magnetization
Broyden mixing:
rms(total) = 0.40815E-02 rms(broyden)= 0.40803E-02
rms(prec ) = 0.59150E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0531
3.3409 2.5357 1.8695 1.2316 1.2316 1.0507 1.0507 1.0287 0.7632 0.6125
0.2889 0.2035 0.1948 0.1966 0.1984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 154.13278835
Ewald energy TEWEN = 28835.62553050
-Hartree energ DENC = -37045.03912235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 91.44768714
PAW double counting = 28540.34792094 -27928.93593156
entropy T*S EENTRO = -0.26754772
eigenvalues EBANDS = -1230.16242442
atomic energy EATOM = 8140.02237012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.82872900 eV
energy without entropy = -442.56118128 energy(sigma->0) = -442.73954643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1448
total energy-change (2. order) :-0.4931283E-03 (-0.3702486E-04)
number of electron 259.9999911 magnetization
augmentation part -5.1439183 magnetization
Broyden mixing:
rms(total) = 0.38319E-02 rms(broyden)= 0.38316E-02
rms(prec ) = 0.53121E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1225
4.1344 2.5521 2.5521 1.1823 1.1823 1.1527 1.1527 0.9439 0.9439 0.7932
0.2886 0.2918 0.2036 0.1968 0.1945 0.1953
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 154.13278835
Ewald energy TEWEN = 28835.62553050
-Hartree energ DENC = -37046.01187560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 91.44817999
PAW double counting = 28543.72454437 -27932.31289731
entropy T*S EENTRO = -0.26759894
eigenvalues EBANDS = -1229.19026361
atomic energy EATOM = 8140.02237012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.82922213 eV
energy without entropy = -442.56162319 energy(sigma->0) = -442.74002248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.5425195E-03 (-0.3203045E-04)
number of electron 259.9999911 magnetization
augmentation part -5.1429861 magnetization
Broyden mixing:
rms(total) = 0.21370E-02 rms(broyden)= 0.21366E-02
rms(prec ) = 0.28054E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1639
4.8881 2.5571 2.5571 1.1172 1.1172 1.1583 1.1583 1.0974 1.0974 0.8365
0.8365 0.2889 0.2866 0.2036 0.1969 0.1949 0.1945
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 154.13278835
Ewald energy TEWEN = 28835.62553050
-Hartree energ DENC = -37047.26146393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 91.44786492
PAW double counting = 28548.14042714 -27936.72906653
entropy T*S EENTRO = -0.26769899
eigenvalues EBANDS = -1227.94051622
atomic energy EATOM = 8140.02237012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.82976465 eV
energy without entropy = -442.56206566 energy(sigma->0) = -442.74053165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.2564706E-03 (-0.6619993E-05)
number of electron 259.9999911 magnetization
augmentation part -5.1431435 magnetization
Broyden mixing:
rms(total) = 0.15830E-02 rms(broyden)= 0.15828E-02
rms(prec ) = 0.20042E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2027
5.2339 2.6100 2.6100 1.8331 1.0996 1.0996 1.1381 1.1381 1.1038 0.8318
0.7930 0.7930 0.2888 0.2866 0.2036 0.1969 0.1949 0.1944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 154.13278835
Ewald energy TEWEN = 28835.62553050
-Hartree energ DENC = -37047.86744918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 91.45067623
PAW double counting = 28545.53538998 -27934.12247209
entropy T*S EENTRO = -0.26774912
eigenvalues EBANDS = -1227.33910592
atomic energy EATOM = 8140.02237012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.83002112 eV
energy without entropy = -442.56227200 energy(sigma->0) = -442.74077141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1128
total energy-change (2. order) :-0.1694523E-03 (-0.5694444E-05)
number of electron 259.9999911 magnetization
augmentation part -5.1433544 magnetization
Broyden mixing:
rms(total) = 0.18244E-02 rms(broyden)= 0.18242E-02
rms(prec ) = 0.25249E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1820
5.4123 2.7197 2.5883 2.0906 1.1068 1.1068 1.1313 1.1313 1.1062 0.8419
0.8166 0.8166 0.2888 0.2865 0.2036 0.1969 0.1949 0.1944 0.2246
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 154.13278835
Ewald energy TEWEN = 28835.62553050
-Hartree energ DENC = -37048.12283727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 91.45132068
PAW double counting = 28545.57918864 -27934.16574151
entropy T*S EENTRO = -0.26776200
eigenvalues EBANDS = -1227.08504808
atomic energy EATOM = 8140.02237012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.83019057 eV
energy without entropy = -442.56242857 energy(sigma->0) = -442.74093657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.6295831E-04 (-0.3775071E-05)
number of electron 259.9999911 magnetization
augmentation part -5.1434149 magnetization
Broyden mixing:
rms(total) = 0.60340E-03 rms(broyden)= 0.60301E-03
rms(prec ) = 0.89151E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2650
6.3547 3.0686 2.4697 2.4697 1.1064 1.1064 1.1764 1.1764 1.2178 1.0332
0.8763 0.8763 0.8082 0.2888 0.2866 0.2036 0.1969 0.1948 0.1944 0.1940
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 154.13278835
Ewald energy TEWEN = 28835.62553050
-Hartree energ DENC = -37048.22791062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 91.45134801
PAW double counting = 28545.57626981 -27934.16265825
entropy T*S EENTRO = -0.26777132
eigenvalues EBANDS = -1226.98022013
atomic energy EATOM = 8140.02237012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.83025353 eV
energy without entropy = -442.56248221 energy(sigma->0) = -442.74099643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) :-0.1083363E-03 (-0.1233896E-05)
number of electron 259.9999911 magnetization
augmentation part -5.1434456 magnetization
Broyden mixing:
rms(total) = 0.38144E-03 rms(broyden)= 0.38138E-03
rms(prec ) = 0.50461E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3272
6.9832 3.4245 2.5538 2.5538 1.7694 1.1126 1.1126 1.1449 1.1449 1.0917
0.8591 0.8591 0.8504 0.8504 0.2889 0.2866 0.2036 0.1969 0.1944 0.1950
0.1948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 154.13278835
Ewald energy TEWEN = 28835.62553050
-Hartree energ DENC = -37048.42290584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 91.45060882
PAW double counting = 28544.43457896 -27933.02091885
entropy T*S EENTRO = -0.26776570
eigenvalues EBANDS = -1226.78464822
atomic energy EATOM = 8140.02237012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.83036187 eV
energy without entropy = -442.56259616 energy(sigma->0) = -442.74110663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) :-0.3864801E-04 (-0.4876120E-06)
number of electron 259.9999911 magnetization
augmentation part -5.1434125 magnetization
Broyden mixing:
rms(total) = 0.23835E-03 rms(broyden)= 0.23831E-03
rms(prec ) = 0.30015E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3603
7.3887 3.7333 2.5377 2.5377 2.1128 1.1157 1.1157 1.1246 1.1246 1.0151
1.0151 1.0217 0.8535 0.8353 0.8353 0.2889 0.2866 0.2036 0.1969 0.1944
0.1949 0.1951
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 154.13278835
Ewald energy TEWEN = 28835.62553050
-Hartree energ DENC = -37048.48596158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 91.45025878
PAW double counting = 28544.33010188 -27932.91676437
entropy T*S EENTRO = -0.26776887
eigenvalues EBANDS = -1226.72095532
atomic energy EATOM = 8140.02237012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.83040052 eV
energy without entropy = -442.56263165 energy(sigma->0) = -442.74114423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 876
total energy-change (2. order) :-0.8907147E-05 (-0.2467322E-06)
number of electron 259.9999911 magnetization
augmentation part -5.1434125 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 154.13278835
Ewald energy TEWEN = 28835.62553050
-Hartree energ DENC = -37048.50059072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 91.45018870
PAW double counting = 28544.30074786 -27932.88752909
entropy T*S EENTRO = -0.26777226
eigenvalues EBANDS = -1226.70614289
atomic energy EATOM = 8140.02237012
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.83040942 eV
energy without entropy = -442.56263717 energy(sigma->0) = -442.74115200
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -87.7055 2 -87.8825 3 -87.7429 4 -87.8469 5 -87.7054
6 -87.8867 7 -87.7425 8 -87.8492 9 -87.7055 10 -87.8854
11 -87.7431 12 -87.8526 13 -87.7055 14 -87.8825 15 -87.7430
16 -87.8505 17 -87.7054 18 -87.8856 19 -87.7429 20 -87.8477
21 -87.7053 22 -87.8887 23 -87.7425 24 -87.8557 25 -87.7055
26 -87.8855 27 -87.7430 28 -87.8500 29 -87.7056 30 -87.8849
31 -87.7434 32 -87.8493 33 -87.7055 34 -87.8872 35 -87.7435
36 -87.8500 37 -52.1610 38 -52.6326 39 -52.2759 40 -52.1606
41 -52.6395 42 -52.2766 43 -52.1621 44 -52.6376 45 -52.2770
46 -52.1618 47 -52.6324 48 -52.2764 49 -52.1589 50 -52.6382
51 -52.2768 52 -52.1603 53 -52.6441 54 -52.2763 55 -52.1622
56 -52.6377 57 -52.2760 58 -52.1626 59 -52.6363 60 -52.2773
61 -52.1613 62 -52.6414 63 -52.2769 64 -73.9478 65 -37.3224
66 -37.3226
E-fermi : 1.9567 XC(G=0): -6.5131 alpha+bet : -7.6793
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -17.9609 2.00000
2 -14.3435 2.00000
3 -13.3794 2.00000
4 -12.5370 2.00000
5 -12.5369 2.00000
6 -12.5363 2.00000
7 -12.5361 2.00000
8 -12.5355 2.00000
9 -12.5353 2.00000
10 -12.0202 2.00000
11 -11.6501 2.00000
12 -11.6500 2.00000
13 -11.6494 2.00000
14 -11.6489 2.00000
15 -11.6484 2.00000
16 -11.6482 2.00000
17 -10.4658 2.00000
18 -10.4657 2.00000
19 -10.4653 2.00000
20 -10.4649 2.00000
21 -10.4646 2.00000
22 -10.4644 2.00000
23 -10.1703 2.00000
24 -10.1702 2.00000
25 -10.0745 2.00000
26 -10.0744 2.00000
27 -9.8138 2.00000
28 -9.8137 2.00000
29 -7.8726 2.00000
30 -6.6521 2.00000
31 -6.6520 2.00000
32 -6.2929 2.00000
33 -6.2928 2.00000
34 -6.2923 2.00000
35 -6.2919 2.00000
36 -6.2915 2.00000
37 -6.2914 2.00000
38 -6.2799 2.00000
39 -6.2798 2.00000
40 -6.0055 2.00000
41 -5.9318 2.00000
42 -5.9317 2.00000
43 -5.9314 2.00000
44 -5.9312 2.00000
45 -5.9308 2.00000
46 -5.9305 2.00000
47 -5.8968 2.00000
48 -5.8605 2.00000
49 -5.8604 2.00000
50 -5.5485 2.00000
51 -5.5485 2.00000
52 -5.2112 2.00000
53 -5.2111 2.00000
54 -5.2110 2.00000
55 -5.2105 2.00000
56 -5.2103 2.00000
57 -5.2102 2.00000
58 -4.7003 2.00000
59 -4.7003 2.00000
60 -4.3205 2.00000
61 -4.3203 2.00000
62 -4.3200 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 154.13279 154.13279 154.13279
Ewald 34643.09901 34602.65742-40410.18171 20.62776 -35.60455 -13.16539
Hartree 36172.70144 36164.94615-35289.09754 3.93397 -6.82496 -2.49242
E(xc) -903.35463 -903.52995 -905.39844 0.08421 -0.16340 -0.05395
Local -73996.74727-73959.80807 72501.58633 -19.28906 31.88174 12.25774
n-local 1250.07294 1249.49949 1231.74236 0.35644 -0.42482 -0.22848
augment -209.02263 -208.22412 -209.85355 -0.34897 0.78452 0.22447
Kinetic 2868.69277 2881.08929 2932.37261 -6.08601 11.33209 3.90819
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.4255700 -19.2370016 5.3028351 -0.7216581 0.9806129 0.4501628
in kB -21.9090140 -20.6341237 5.6879630 -0.7740698 1.0518317 0.4828567
external PRESSURE = -12.2850582 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1493.70
direct lattice vectors reciprocal lattice vectors
9.256380000 0.000000000 0.000000000 0.108033594 0.062373225 0.000000000
-4.628190000 8.016260230 0.000000000 0.000000000 0.124746449 0.000000000
0.000000000 0.000000000 20.130240000 0.000000000 0.000000000 0.049676507
length of vectors
9.256380000 9.256380003 20.130240000 0.124746449 0.124746449 0.049676507
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.600E+00 0.801E+00 -.551E+03 -.601E+00 -.805E+00 0.552E+03 0.279E-02 0.720E-02 -.977E+00 0.301E-04 0.111E-03 -.702E-04
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0.466E-02 0.145E+00 -.245E+03 -.537E-02 -.145E+00 0.245E+03 0.242E-03 0.128E-04 0.392E-01 -.958E-04 -.200E-03 0.667E-03
0.196E-01 0.771E+00 0.535E+03 -.193E-01 -.755E+00 -.534E+03 -.639E-03 -.567E-03 -.111E+01 -.801E-03 -.444E-02 0.135E-02
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-----------------------------------------------------------------------------------------------
-.224E+02 0.266E+02 0.319E+02 -.995E-13 0.711E-13 -.899E-12 0.224E+02 -.266E+02 -.321E+02 -.108E-02 0.186E-02 0.621E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.00000 1.78139 12.59967 0.001340 0.003295 0.169070
0.00000 1.78139 7.53455 -0.001358 -0.001071 0.457769
1.54273 0.89070 10.06711 -0.000572 0.000222 0.318001
1.54273 0.89070 5.00199 -0.001143 0.010818 0.151175
-1.54273 4.45348 12.59967 0.004683 0.000606 0.169221
-1.54273 4.45348 7.53455 0.001082 0.001107 0.464634
0.00000 3.56278 10.06711 0.001286 0.001476 0.319272
0.00000 3.56278 5.00199 0.006141 -0.013857 0.158680
-3.08546 7.12556 12.59967 0.001087 0.000289 0.168165
-3.08546 7.12556 7.53455 0.000250 0.000046 0.462921
-1.54273 6.23487 10.06711 0.001700 -0.000267 0.319230
-1.54273 6.23487 5.00199 -0.006813 0.002014 0.181775
3.08546 1.78139 12.59967 -0.002448 0.001101 0.168680
3.08546 1.78139 7.53455 0.000878 -0.001493 0.457417
4.62819 0.89070 10.06711 0.000055 -0.002148 0.318515
4.62819 0.89070 5.00199 -0.006579 0.010746 0.171494
1.54273 4.45348 12.59967 -0.002854 0.000504 0.171982
1.54273 4.45348 7.53455 -0.000773 0.003670 0.462727
3.08546 3.56278 10.06711 -0.002831 0.001297 0.319185
3.08546 3.56278 5.00199 -0.003493 -0.010561 0.152174
-0.00000 7.12556 12.59967 0.001203 -0.003670 0.169339
-0.00000 7.12556 7.53455 0.001525 -0.000978 0.468912
1.54273 6.23487 10.06711 -0.000813 -0.001160 0.318729
1.54273 6.23487 5.00199 0.003795 -0.003816 0.195379
6.17092 1.78139 12.59967 0.001073 -0.000910 0.168190
6.17092 1.78139 7.53455 0.000400 -0.001825 0.462667
7.71365 0.89070 10.06711 0.000532 -0.000824 0.318076
7.71365 0.89070 5.00199 0.007707 0.007530 0.171359
4.62819 4.45348 12.59967 -0.001931 0.000576 0.168168
4.62819 4.45348 7.53455 -0.000402 0.001063 0.462061
6.17092 3.56278 10.06711 0.001548 0.000564 0.319400
6.17092 3.56278 5.00199 -0.002542 -0.003491 0.164966
3.08546 7.12556 12.59967 -0.002314 -0.001416 0.168693
3.08546 7.12556 7.53455 -0.001831 -0.000174 0.466838
4.62819 6.23487 10.06711 -0.000870 0.001001 0.318779
4.62819 6.23487 5.00199 0.002986 0.000765 0.173765
0.00000 1.78139 10.69627 -0.000556 -0.000704 -0.257197
0.00000 1.78139 5.63115 -0.003725 -0.001758 -0.516080
1.54273 0.89070 8.16371 0.000145 -0.000907 -0.326700
-1.54273 4.45348 10.69627 -0.001451 -0.000087 -0.257744
-1.54273 4.45348 5.63115 0.001743 0.003753 -0.540711
0.00000 3.56278 8.16371 -0.000550 0.000655 -0.329894
-3.08546 7.12556 10.69627 -0.000206 -0.000368 -0.255418
-3.08546 7.12556 5.63115 0.001275 -0.002324 -0.534728
-1.54273 6.23487 8.16371 0.000247 0.000178 -0.329293
3.08546 1.78139 10.69627 0.000932 -0.000146 -0.256127
3.08546 1.78139 5.63115 0.003138 -0.003307 -0.516367
4.62819 0.89070 8.16371 0.000741 -0.000872 -0.328019
1.54273 4.45348 10.69627 0.000602 0.000410 -0.259592
1.54273 4.45348 5.63115 -0.002031 0.009052 -0.537086
3.08546 3.56278 8.16371 0.000532 0.000512 -0.329724
-0.00000 7.12556 10.69627 -0.000447 0.000958 -0.257241
-0.00000 7.12556 5.63115 0.002503 -0.003171 -0.554294
1.54273 6.23487 8.16371 -0.000124 0.001112 -0.328976
6.17092 1.78139 10.69627 -0.000460 0.000568 -0.255324
6.17092 1.78139 5.63115 0.000493 -0.003275 -0.534856
7.71365 0.89070 8.16371 -0.000889 -0.000792 -0.327149
4.62819 4.45348 10.69627 0.000678 -0.000228 -0.255040
4.62819 4.45348 5.63115 0.000172 0.003045 -0.532137
6.17092 3.56278 8.16371 0.000005 0.000168 -0.329300
3.08546 7.12556 10.69627 0.000603 0.000253 -0.255955
3.08546 7.12556 5.63115 -0.003832 -0.001488 -0.547110
4.62819 6.23487 8.16371 -0.000116 0.000092 -0.328359
1.64337 4.22286 18.64079 1.558872 -1.852785 1.195855
2.68068 4.18983 18.66206 -2.536093 -0.119041 0.075029
1.33458 3.38961 19.17733 0.978094 1.969470 -1.267874
-----------------------------------------------------------------------------------
total drift: 0.000532 -0.001532 -0.168408
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -442.8304094231 eV
energy without entropy= -442.5626371665 energy(sigma->0) = -442.74115200
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 1) ---------------------------------------
eigenvalue-minimisations : 1344
total energy-change (2. order) : 0.9933361E+00 (-0.1787341E+02)
number of electron 259.9999998 magnetization
augmentation part -5.0167432 magnetization
free energy = -0.441837064386E+03 energy without entropy= -0.441573250973E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 2) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) :-0.3685919E+00 (-0.7005090E+00)
number of electron 260.0000002 magnetization
augmentation part -4.9566306 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0481
1.0481
free energy = -0.442205656304E+03 energy without entropy= -0.441923217043E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 3) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.4118992E+00 (-0.1387707E+00)
number of electron 259.9999998 magnetization
augmentation part -4.9752776 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9729
1.5533 0.3924
free energy = -0.441793757065E+03 energy without entropy= -0.441515650798E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 4) ---------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) : 0.7074247E-01 (-0.1116205E+00)
number of electron 260.0000001 magnetization
augmentation part -4.9665180 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9365
1.6974 0.8311 0.2811
free energy = -0.441723014596E+03 energy without entropy= -0.441477167213E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 5) ---------------------------------------
eigenvalue-minimisations : 1520
total energy-change (2. order) : 0.3848905E-01 (-0.7558493E-01)
number of electron 260.0000001 magnetization
augmentation part -4.9618607 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8062
1.6986 0.9349 0.3566 0.2349
free energy = -0.441684525541E+03 energy without entropy= -0.441460963890E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 6) ---------------------------------------
eigenvalue-minimisations : 1528
total energy-change (2. order) : 0.7353278E-01 (-0.2928817E-01)
number of electron 260.0000000 magnetization
augmentation part -4.9741789 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8982
1.9159 1.0423 1.0423 0.2744 0.2161
free energy = -0.441610992762E+03 energy without entropy= -0.441335218332E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 7) ---------------------------------------
eigenvalue-minimisations : 1480
total energy-change (2. order) :-0.2450868E-02 (-0.5192148E-02)
number of electron 259.9999999 magnetization
augmentation part -4.9825047 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8242
1.9437 1.0482 1.0482 0.4071 0.2811 0.2167
free energy = -0.441613443631E+03 energy without entropy= -0.441341347168E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 8) ---------------------------------------
eigenvalue-minimisations : 1508
total energy-change (2. order) : 0.1134074E-02 (-0.3006444E-02)
number of electron 260.0000000 magnetization
augmentation part -4.9831397 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8203
1.9481 1.1055 1.1055 0.8775 0.2767 0.2146 0.2139
free energy = -0.441612309557E+03 energy without entropy= -0.441340316713E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 9) ---------------------------------------
eigenvalue-minimisations : 1448
total energy-change (2. order) : 0.5896804E-03 (-0.5094020E-03)
number of electron 260.0000000 magnetization
augmentation part -4.9827077 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9800
2.0628 2.0628 1.0793 1.0793 0.8535 0.2782 0.2167 0.2076
free energy = -0.441611719876E+03 energy without entropy= -0.441339687779E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 10) ---------------------------------------
eigenvalue-minimisations : 1468
total energy-change (2. order) :-0.6462275E-03 (-0.2555708E-03)
number of electron 260.0000000 magnetization
augmentation part -4.9826117 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9500
2.2471 2.2471 1.0643 1.0643 0.8403 0.3828 0.2789 0.2167 0.2082
free energy = -0.441612366104E+03 energy without entropy= -0.441338852620E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 11) ---------------------------------------
eigenvalue-minimisations : 1500
total energy-change (2. order) : 0.8487134E-04 (-0.1642895E-03)
number of electron 260.0000000 magnetization
augmentation part -4.9827453 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9620
2.3758 2.1817 1.1274 1.1274 0.9022 0.9022 0.2167 0.2080 0.2784 0.3000
free energy = -0.441612281232E+03 energy without entropy= -0.441338786093E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 12) ---------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.7193534E-04 (-0.5173704E-04)
number of electron 260.0000000 magnetization
augmentation part -4.9828832 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9264
2.4665 2.1433 1.1900 1.1900 0.9139 0.9139 0.3797 0.2167 0.2077 0.2787
0.2904
free energy = -0.441612353168E+03 energy without entropy= -0.441339629519E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 13) ---------------------------------------
eigenvalue-minimisations : 1468
total energy-change (2. order) :-0.1822727E-04 (-0.3744595E-04)
number of electron 260.0000000 magnetization
augmentation part -4.9829596 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9405
2.5886 2.1951 1.3125 1.3125 0.9568 0.9568 0.7510 0.2788 0.3019 0.2167
0.2076 0.2076
free energy = -0.441612371395E+03 energy without entropy= -0.441339590857E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 14) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.6600795E-04 (-0.7705538E-05)
number of electron 260.0000000 magnetization
augmentation part -4.9831297 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9796
2.4976 2.3551 1.3986 1.3986 1.0560 1.0560 0.8806 0.8806 0.2785 0.3034
0.2167 0.2079 0.2058
free energy = -0.441612437403E+03 energy without entropy= -0.441339251540E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 15) ---------------------------------------
eigenvalue-minimisations : 1008
total energy-change (2. order) :-0.6439156E-04 (-0.2827767E-05)
number of electron 260.0000000 magnetization
augmentation part -4.9827850 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9915
2.5374 2.5374 1.4645 1.4645 1.1213 1.1213 0.8975 0.8975 0.6265 0.2784
0.3037 0.2168 0.2077 0.2063
free energy = -0.441612501794E+03 energy without entropy= -0.441339875403E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 16) ---------------------------------------
eigenvalue-minimisations : 972
total energy-change (2. order) :-0.3139912E-04 (-0.2761030E-05)
number of electron 260.0000000 magnetization
augmentation part -4.9829337 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9833
2.6635 2.6635 1.5324 1.5324 1.1423 1.1423 0.9378 0.9378 0.7405 0.2785
0.3036 0.2168 0.2078 0.2062 0.2445
free energy = -0.441612533194E+03 energy without entropy= -0.441339423025E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 17) ---------------------------------------
eigenvalue-minimisations : 1008
total energy-change (2. order) :-0.2766688E-04 (-0.2085358E-05)
number of electron 260.0000000 magnetization
augmentation part -4.9830293 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9701
2.6956 2.6956 1.5230 1.5230 1.2003 1.2003 0.9379 0.9379 0.8278 0.5535
0.2784 0.3037 0.2167 0.2077 0.2061 0.2143
free energy = -0.441612560860E+03 energy without entropy= -0.441339165753E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 18) ---------------------------------------
eigenvalue-minimisations : 892
total energy-change (2. order) :-0.6415143E-05 (-0.6181032E-06)
number of electron 260.0000000 magnetization
augmentation part -4.9830293 magnetization
free energy = -0.441612567276E+03 energy without entropy= -0.441339395592E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -87.4830 2 -87.7115 3 -87.5167 4 -87.6019 5 -87.4833
6 -87.7208 7 -87.5174 8 -87.6050 9 -87.4830 10 -87.7186
11 -87.5186 12 -87.6105 13 -87.4830 14 -87.7114 15 -87.5178
16 -87.6074 17 -87.4835 18 -87.7189 19 -87.5174 20 -87.6034
21 -87.4831 22 -87.7263 23 -87.5182 24 -87.6146 25 -87.4830
26 -87.7186 27 -87.5175 28 -87.6064 29 -87.4832 30 -87.7173
31 -87.5183 32 -87.6069 33 -87.4830 34 -87.7235 35 -87.5184
36 -87.6080 37 -51.9241 38 -52.4239 39 -52.0871 40 -51.9242
41 -52.4369 42 -52.0895 43 -51.9251 44 -52.4339 45 -52.0918
46 -51.9247 47 -52.4236 48 -52.0897 49 -51.9228 50 -52.4349
51 -52.0895 52 -51.9240 53 -52.4463 54 -52.0911 55 -51.9252
56 -52.4341 57 -52.0888 58 -51.9256 59 -52.4317 60 -52.0913
61 -51.9247 62 -52.4421 63 -52.0910 64 -74.0907 65 -41.0707
66 -40.9496
E-fermi : 2.2137 XC(G=0): -6.5643 alpha+bet : -7.8764
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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117 0.2825 2.00000
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120 0.8428 2.00000
121 0.8429 2.00000
122 1.0448 2.00000
123 1.0448 2.00000
124 1.2012 2.00000
125 1.2016 2.00000
126 2.0874 1.86732
127 2.0888 1.86134
128 2.0902 1.85559
129 2.0909 1.85226
130 2.0975 1.82266
131 2.0978 1.82097
132 2.1519 1.49598
133 2.3457 0.10983
134 2.3463 0.10720
135 2.3475 0.10264
136 2.3487 0.09833
137 2.3566 0.07031
138 2.3578 0.06634
139 2.5366 -0.04480
140 2.5369 -0.04464
141 4.2621 -0.00000
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143 4.6623 -0.00000
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150 5.1005 -0.00000
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k-point 2 : 0.5000 -0.0000 0.0000
band No. band energies occupation
1 -20.0585 2.00000
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125 1.2881 2.00000
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127 1.9666 2.07088
128 2.2338 0.83078
129 2.2350 0.82115
130 2.2386 0.79079
131 2.2401 0.77837
132 2.2727 0.52380
133 2.2748 0.50836
134 2.2946 0.37333
135 2.2955 0.36785
136 3.8162 -0.00000
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164 6.4927 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -20.0584 2.00000
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3 -13.9212 2.00000
4 -12.9759 2.00000
5 -12.9758 2.00000
6 -12.9656 2.00000
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k-point 4 : 0.5000 0.5000 0.0000
band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 158.08779 158.08779 158.08779
Ewald 35941.42981 35877.59415-41828.17608 43.08050 16.06585 -0.30938
Hartree 37350.27030 37340.67774-36468.22793 6.51345 47.89539 20.89296
E(xc) -911.29420 -911.50022 -911.55410 0.13625 -0.13991 -0.09683
Local -76466.23462-76414.36245 75084.46142 -35.68773 -78.70874 -29.78890
n-local 1263.17025 1263.70789 1208.91199 -0.07965 0.69587 0.26064
augment -210.38129 -209.11728 -207.58497 -0.81402 0.84179 0.50930
Kinetic 2908.51541 2921.99003 2963.30729 -9.19720 9.06877 6.23651
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 33.5634533 27.0776458 -0.7745804 3.9515897 -4.2809805 -2.2957008
in kB 36.9248358 29.7894742 -0.8521546 4.3473417 -4.7097211 -2.5256154
external PRESSURE = 21.9540518 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1456.33
direct lattice vectors reciprocal lattice vectors
9.118181726 -0.004882699 0.003045776 0.109704923 0.063321533 -0.000081171
-4.563319404 7.905982756 0.004222993 0.000067783 0.126525662 -0.000090363
0.006623778 0.014428919 20.208266896 -0.000016549 -0.000035984 0.049484730
length of vectors
9.118183542 9.128442647 20.208273132 0.126668044 0.126525712 0.049484746
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.00327 1.76554 12.65797 -0.001111 -0.003408 -0.004071
0.00148 1.76171 7.58720 0.020448 0.023575 -0.403917
1.52252 0.88459 10.12267 -0.005071 0.000815 -0.224745
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0.00150 3.51998 10.12414 -0.006940 0.000065 -0.224533
0.00006 3.51562 5.03161 -0.004026 -0.011640 -0.091672
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3.04249 1.76380 12.65896 -0.004950 -0.008020 -0.004595
3.04098 1.76006 7.58819 0.018242 0.024155 -0.404515
4.56194 0.88285 10.12371 -0.005215 0.002865 -0.223221
4.55996 0.87983 5.03184 -0.016510 0.012962 -0.073385
1.52136 4.39910 12.66053 -0.005422 -0.007339 -0.004998
1.51980 4.39563 7.58986 0.019795 0.024301 -0.404044
3.04070 3.51835 10.12515 -0.003290 0.000056 -0.224811
3.03900 3.51415 5.03231 -0.010831 -0.007391 -0.098519
0.00045 7.03423 12.66181 -0.001583 -0.013424 -0.004335
-0.00120 7.03074 7.59157 0.019426 0.027030 -0.400373
1.51969 6.15356 10.12654 -0.005204 0.003340 -0.221379
1.51824 6.14980 5.03581 -0.006483 -0.002916 -0.044834
6.08205 1.76208 12.65996 -0.001568 -0.009813 -0.004093
6.08035 1.75842 7.58946 0.020175 0.023551 -0.402984
7.60136 0.88129 10.12471 -0.007211 0.001618 -0.223201
7.60003 0.87805 5.03285 -0.002223 0.009825 -0.075058
4.56080 4.39748 12.66136 -0.004507 -0.008615 -0.004231
4.55921 4.39388 7.59084 0.018436 0.025174 -0.405459
6.08030 3.51668 10.12618 -0.007324 0.000101 -0.223061
6.07844 3.51285 5.03395 -0.012468 -0.000428 -0.085103
3.03967 7.03271 12.66280 -0.005232 -0.011036 -0.003898
3.03803 7.02915 7.59248 0.020254 0.027462 -0.401125
4.55908 6.15203 10.12756 -0.005262 0.000633 -0.221719
4.55759 6.14839 5.03578 -0.006162 0.000393 -0.075102
0.00255 1.76397 10.72656 0.004056 -0.001382 0.188085
0.00073 1.76028 5.62926 0.011477 -0.001964 0.175968
1.52192 0.88315 8.18068 -0.016163 -0.019683 0.374574
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0.00078 3.51856 8.18194 -0.015551 -0.017757 0.371352
-3.03965 7.03464 10.72946 0.004690 -0.003158 0.187497
-3.04125 7.03090 5.63118 0.008795 0.010831 0.148677
-1.52029 6.15386 8.18337 -0.014921 -0.018340 0.370622
3.04201 1.76237 10.72762 0.003277 -0.002631 0.187705
3.04045 1.75858 5.63027 0.007355 -0.000149 0.172770
4.56134 0.88153 8.18163 -0.014866 -0.021307 0.372875
1.52089 4.39772 10.72886 0.002396 -0.001548 0.188697
1.51910 4.39449 5.63067 0.011211 -0.000377 0.147126
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-0.00026 7.03307 10.73038 0.004961 -0.004896 0.188292
-0.00180 7.02924 5.63124 0.012015 0.006090 0.124112
1.51908 6.15228 8.18440 -0.016438 -0.017786 0.372520
6.08134 1.76077 10.72868 0.004469 -0.003782 0.187484
6.07972 1.75695 5.63039 0.011793 -0.002934 0.149165
7.60065 0.87990 8.18269 -0.016808 -0.020734 0.374366
4.56029 4.39606 10.73010 0.002987 -0.002275 0.186882
4.55859 4.39258 5.63193 0.005673 0.000674 0.147905
6.07959 3.51528 8.18399 -0.015519 -0.018710 0.369668
3.03918 7.03141 10.73146 0.002162 -0.003749 0.187972
3.03730 7.02769 5.63261 0.011276 0.006272 0.137341
4.55848 6.15060 8.18545 -0.017076 -0.017909 0.370913
1.69689 4.08786 18.77449 -7.718790 8.487318 -5.544472
2.52407 4.13729 18.74187 11.844788 0.354668 -0.242035
1.36559 3.44860 19.19321 -4.126126 -8.842434 5.789874
-----------------------------------------------------------------------------------
total drift: 0.003043 -0.022478 -0.047713
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -441.6125672756 eV
energy without entropy= -441.3393955918 energy(sigma->0) = -441.52151005
d Force =-0.1673793E+01[-0.467E+01, 0.133E+01] d Energy =-0.1217842E+01-0.456E+00
d Force = 0.3347689E+02[ 0.257E+02, 0.412E+02] d Ewald =-0.1155275E+04 0.119E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Steepest descent step on ions:
trial-energy change: 1.217842 1 .order 1.844428 -1.934202 5.623058
(g-gl).g = 0.193E+01 g.g = 0.193E+01 gl.gl = 0.000E+00
g(Force) = 0.134E+01 g(Stress)= 0.598E+00 ortho = 0.000E+00
gamma = 0.00000
trial = 1.00000
opt step = 0.37218 (harmonic = 0.25594) maximal distance =0.03536169
next E = -443.222647 (d E = -0.39224)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 1) ---------------------------------------
eigenvalue-minimisations : 1372
total energy-change (2. order) :-0.1760439E+01 (-0.7162916E+01)
number of electron 259.9999934 magnetization
augmentation part -5.0770890 magnetization
free energy = -0.443372999462E+03 energy without entropy= -0.443107391971E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 2) ---------------------------------------
eigenvalue-minimisations : 1552
total energy-change (2. order) : 0.3334948E-01 (-0.3075223E+00)
number of electron 259.9999934 magnetization
augmentation part -5.0929507 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9403
0.9403
free energy = -0.443339649978E+03 energy without entropy= -0.443033508880E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 3) ---------------------------------------
eigenvalue-minimisations : 1592
total energy-change (2. order) :-0.4898839E-01 (-0.9578749E-01)
number of electron 259.9999935 magnetization
augmentation part -5.0887398 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7569
1.0758 0.4381
free energy = -0.443388638368E+03 energy without entropy= -0.443095788936E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 4) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) : 0.1320818E+00 (-0.2790394E-01)
number of electron 259.9999935 magnetization
augmentation part -5.0849829 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7985
1.3533 0.7462 0.2960
free energy = -0.443256556584E+03 energy without entropy= -0.443001248726E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 5) ---------------------------------------
eigenvalue-minimisations : 1552
total energy-change (2. order) : 0.1765407E-01 (-0.3896469E-01)
number of electron 259.9999935 magnetization
augmentation part -5.0873660 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9163
2.1572 0.8979 0.4058 0.2042
free energy = -0.443238902516E+03 energy without entropy= -0.442991451159E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 6) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) :-0.9175714E-03 (-0.1984518E-01)
number of electron 259.9999934 magnetization
augmentation part -5.1083545 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8532
2.1681 0.9368 0.4795 0.4795 0.2023
free energy = -0.443239820088E+03 energy without entropy= -0.442937654318E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 7) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) : 0.3594780E-01 (-0.1167066E-01)
number of electron 259.9999935 magnetization
augmentation part -5.0908520 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7547
2.1435 0.9147 0.4321 0.4321 0.4032 0.2027
free energy = -0.443203872290E+03 energy without entropy= -0.442940581886E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 8) ---------------------------------------
eigenvalue-minimisations : 1528
total energy-change (2. order) : 0.1301990E-02 (-0.1360220E-02)
number of electron 259.9999935 magnetization
augmentation part -5.0891228 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7604
2.0354 0.9608 0.9608 0.4774 0.4774 0.2025 0.2082
free energy = -0.443202570301E+03 energy without entropy= -0.442935925028E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 9) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) :-0.2433128E-03 (-0.7065368E-03)
number of electron 259.9999935 magnetization
augmentation part -5.0921394 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8931
1.9913 1.4322 1.4322 1.0103 0.4376 0.4376 0.2045 0.1991
free energy = -0.443202813613E+03 energy without entropy= -0.442922968483E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 10) ---------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) : 0.1256418E-02 (-0.2664044E-03)
number of electron 259.9999935 magnetization
augmentation part -5.0896648 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9158
2.2324 1.6156 1.6156 0.9925 0.4369 0.4369 0.5094 0.2039 0.1987
free energy = -0.443201557195E+03 energy without entropy= -0.442928645833E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 11) ---------------------------------------
eigenvalue-minimisations : 1528
total energy-change (2. order) :-0.1937515E-03 (-0.1872561E-03)
number of electron 259.9999935 magnetization
augmentation part -5.0882874 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8729
2.3081 1.6067 1.6067 0.9477 0.7179 0.4369 0.4369 0.2039 0.1988 0.2658
free energy = -0.443201750946E+03 energy without entropy= -0.442929258496E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 12) ---------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.1826999E-04 (-0.2860997E-04)
number of electron 259.9999935 magnetization
augmentation part -5.0886926 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8274
2.2706 1.6046 1.6046 0.9610 0.4376 0.4376 0.5240 0.5240 0.2040 0.1987
0.3343
free energy = -0.443201769216E+03 energy without entropy= -0.442928216476E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 13) ---------------------------------------
eigenvalue-minimisations : 1464
total energy-change (2. order) :-0.6697686E-05 (-0.1490705E-04)
number of electron 259.9999935 magnetization
augmentation part -5.0888011 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8977
1.8683 1.8683 1.6605 1.6605 0.9615 0.9615 0.4375 0.4375 0.3057 0.1989
0.2041 0.2083
free energy = -0.443201775914E+03 energy without entropy= -0.442928611561E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 14) ---------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) :-0.1511837E-03 (-0.2420918E-04)
number of electron 259.9999935 magnetization
augmentation part -5.0886726 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9410
2.6982 2.0110 1.3846 1.3846 1.1164 1.0546 0.8144 0.4369 0.4369 0.2933
0.2040 0.1988 0.1990
free energy = -0.443201927098E+03 energy without entropy= -0.442930500539E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 15) ---------------------------------------
eigenvalue-minimisations : 1480
total energy-change (2. order) :-0.4040989E-04 (-0.1734547E-04)
number of electron 259.9999935 magnetization
augmentation part -5.0889766 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9361
2.6227 1.9939 1.5214 1.5214 1.0403 1.0403 0.8214 0.7751 0.4370 0.4370
0.2936 0.2040 0.1986 0.1989
free energy = -0.443201967508E+03 energy without entropy= -0.442928605581E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 16) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) :-0.8377378E-05 (-0.3681561E-05)
number of electron 259.9999935 magnetization
augmentation part -5.0889766 magnetization
free energy = -0.443201975885E+03 energy without entropy= -0.442929646713E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -87.6243 2 -87.8156 3 -87.6574 4 -87.7506 5 -87.6244
6 -87.8217 7 -87.6573 8 -87.7531 9 -87.6244 10 -87.8201
11 -87.6581 12 -87.7576 13 -87.6244 14 -87.8156 15 -87.6578
16 -87.7548 17 -87.6245 18 -87.8204 19 -87.6576 20 -87.7520
21 -87.6243 22 -87.8251 23 -87.6576 24 -87.7610 25 -87.6244
26 -87.8202 27 -87.6577 28 -87.7542 29 -87.6245 30 -87.8194
31 -87.6583 32 -87.7544 33 -87.6243 34 -87.8231 35 -87.6583
36 -87.7554 37 -52.0715 38 -52.5514 39 -52.2026 40 -52.0714
41 -52.5614 42 -52.2040 43 -52.0726 44 -52.5588 45 -52.2050
46 -52.0722 47 -52.5512 48 -52.2039 49 -52.0697 50 -52.5597
51 -52.2041 52 -52.0711 53 -52.5675 54 -52.2043 55 -52.0727
56 -52.5592 57 -52.2033 58 -52.0731 59 -52.5576 60 -52.2051
61 -52.0719 62 -52.5644 63 -52.2046 64 -73.9218 65 -38.1406
66 -38.1285
E-fermi : 2.0571 XC(G=0): -6.5123 alpha+bet : -7.7517
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.6559 2.00000
2 -14.3634 2.00000
3 -13.3969 2.00000
4 -12.5309 2.00000
5 -12.5304 2.00000
6 -12.5299 2.00000
7 -12.5295 2.00000
8 -12.5278 2.00000
9 -12.5275 2.00000
10 -12.0679 2.00000
11 -11.6404 2.00000
12 -11.6401 2.00000
13 -11.6394 2.00000
14 -11.6389 2.00000
15 -11.6374 2.00000
16 -11.6371 2.00000
17 -10.4807 2.00000
18 -10.4803 2.00000
19 -10.4798 2.00000
20 -10.4793 2.00000
21 -10.4779 2.00000
22 -10.4776 2.00000
23 -10.1051 2.00000
24 -10.1050 2.00000
25 -10.0416 2.00000
26 -10.0415 2.00000
27 -9.7695 2.00000
28 -9.7694 2.00000
29 -7.8661 2.00000
30 -6.7337 2.00000
31 -6.6079 2.00000
32 -6.6077 2.00000
33 -6.2702 2.00000
34 -6.2701 2.00000
35 -6.2315 2.00000
36 -6.2309 2.00000
37 -6.2307 2.00000
38 -6.2303 2.00000
39 -6.2277 2.00000
40 -6.2275 2.00000
41 -5.9826 2.00000
42 -5.8986 2.00000
43 -5.8982 2.00000
44 -5.8976 2.00000
45 -5.8975 2.00000
46 -5.8958 2.00000
47 -5.8956 2.00000
48 -5.8417 2.00000
49 -5.8416 2.00000
50 -5.5555 2.00000
51 -5.5555 2.00000
52 -5.1770 2.00000
53 -5.1763 2.00000
54 -5.1757 2.00000
55 -5.1753 2.00000
56 -5.1730 2.00000
57 -5.1728 2.00000
58 -4.7071 2.00000
59 -4.7071 2.00000
60 -4.2987 2.00000
61 -4.2983 2.00000
62 -4.2980 2.00000
63 -4.2976 2.00000
64 -4.2958 2.00000
65 -4.2954 2.00000
66 -3.7408 2.00000
67 -3.7399 2.00000
68 -3.7397 2.00000
69 -3.7391 2.00000
70 -3.7375 2.00000
71 -3.7374 2.00000
72 -3.6428 2.00000
73 -3.6428 2.00000
74 -3.6196 2.00000
75 -3.6194 2.00000
76 -3.4245 2.00000
77 -2.3759 2.00000
78 -2.2445 2.00000
79 -2.2445 2.00000
80 -2.0189 2.00000
81 -2.0189 2.00000
82 -1.8375 2.00000
83 -1.8367 2.00000
84 -1.8325 2.00000
85 -1.8318 2.00000
86 -1.8310 2.00000
87 -1.8296 2.00000
88 -1.7758 2.00000
89 -1.7756 2.00000
90 -1.7752 2.00000
91 -1.7742 2.00000
92 -1.7741 2.00000
93 -1.7737 2.00000
94 -1.1895 2.00000
95 -1.1887 2.00000
96 -1.1842 2.00000
97 -1.1827 2.00000
98 -1.1825 2.00000
99 -1.1803 2.00000
100 -0.9374 2.00000
101 -0.5914 2.00000
102 -0.5912 2.00000
103 -0.5895 2.00000
104 -0.5893 2.00000
105 -0.5880 2.00000
106 -0.5875 2.00000
107 -0.5227 2.00000
108 -0.4463 2.00000
109 -0.4457 2.00000
110 -0.4418 2.00000
111 -0.4412 2.00000
112 -0.4407 2.00000
113 -0.4395 2.00000
114 -0.2767 2.00000
115 -0.2736 2.00000
116 0.1824 2.00000
117 0.1886 2.00000
118 0.6625 2.00000
119 0.6657 2.00000
120 0.7901 2.00000
121 0.7902 2.00000
122 0.9902 2.00000
123 0.9902 2.00000
124 1.0531 2.00000
125 1.0536 2.00000
126 1.9362 1.84410
127 1.9371 1.83999
128 1.9376 1.83780
129 1.9379 1.83633
130 1.9401 1.82636
131 1.9403 1.82530
132 2.0137 1.35770
133 2.2214 0.00915
134 2.2219 0.00807
135 2.2225 0.00675
136 2.2233 0.00476
137 2.2254 0.00000
138 2.2266 -0.00254
139 2.3714 -0.04877
140 2.3716 -0.04868
141 4.1479 -0.00000
142 4.1480 -0.00000
143 4.4792 -0.00000
144 4.4797 -0.00000
145 4.4856 -0.00000
146 4.4866 -0.00000
147 4.4870 -0.00000
148 4.4883 -0.00000
149 4.7158 -0.00000
150 4.9294 -0.00000
151 4.9298 -0.00000
152 4.9344 -0.00000
153 4.9351 -0.00000
154 4.9363 -0.00000
155 4.9367 -0.00000
156 5.5811 -0.00000
157 5.6657 -0.00000
158 5.6664 -0.00000
159 5.6684 -0.00000
160 5.6686 -0.00000
161 5.6693 -0.00000
162 5.6703 -0.00000
163 6.0981 -0.00000
164 6.3213 -0.00000
k-point 2 : 0.5000 -0.0000 0.0000
band No. band energies occupation
1 -18.6560 2.00000
2 -13.8864 2.00000
3 -13.8858 2.00000
4 -12.9646 2.00000
5 -12.9646 2.00000
6 -12.9334 2.00000
7 -12.9327 2.00000
8 -12.0476 2.00000
9 -12.0475 2.00000
10 -11.6311 2.00000
11 -11.6305 2.00000
12 -11.3486 2.00000
13 -11.3481 2.00000
14 -11.3480 2.00000
15 -11.3471 2.00000
16 -11.1002 2.00000
17 -10.8225 2.00000
18 -10.8225 2.00000
19 -10.5951 2.00000
20 -10.5949 2.00000
21 -10.5939 2.00000
22 -10.5935 2.00000
23 -10.4423 2.00000
24 -9.9318 2.00000
25 -9.8036 2.00000
26 -9.8032 2.00000
27 -9.8031 2.00000
28 -9.8026 2.00000
29 -7.3828 2.00000
30 -7.3719 2.00000
31 -7.3711 2.00000
32 -7.1726 2.00000
33 -6.8349 2.00000
34 -6.8348 2.00000
35 -6.8338 2.00000
36 -6.8333 2.00000
37 -6.7339 2.00000
38 -6.4485 2.00000
39 -6.4484 2.00000
40 -6.4278 2.00000
41 -6.4272 2.00000
42 -6.4268 2.00000
43 -6.4258 2.00000
44 -6.1912 2.00000
45 -5.5981 2.00000
46 -5.5973 2.00000
47 -5.4616 2.00000
48 -5.4613 2.00000
49 -5.4606 2.00000
50 -5.4601 2.00000
51 -5.3092 2.00000
52 -5.3091 2.00000
53 -4.6043 2.00000
54 -4.6042 2.00000
55 -4.6037 2.00000
56 -4.6036 2.00000
57 -4.4212 2.00000
58 -4.1851 2.00000
59 -4.1851 2.00000
60 -3.8440 2.00000
61 -3.8435 2.00000
62 -3.8434 2.00000
63 -3.8431 2.00000
64 -3.6931 2.00000
65 -3.6931 2.00000
66 -3.3207 2.00000
67 -3.3207 2.00000
68 -3.2356 2.00000
69 -3.2345 2.00000
70 -3.1358 2.00000
71 -3.1347 2.00000
72 -3.1344 2.00000
73 -3.1338 2.00000
74 -2.9878 2.00000
75 -2.7733 2.00000
76 -2.7726 2.00000
77 -2.7723 2.00000
78 -2.7714 2.00000
79 -2.3760 2.00000
80 -2.3045 2.00000
81 -2.3044 2.00000
82 -2.3007 2.00000
83 -2.3006 2.00000
84 -2.1997 2.00000
85 -2.1592 2.00000
86 -2.1263 2.00000
87 -2.1255 2.00000
88 -2.1251 2.00000
89 -2.1246 2.00000
90 -1.8861 2.00000
91 -1.8860 2.00000
92 -1.7179 2.00000
93 -1.7173 2.00000
94 -1.7088 2.00000
95 -1.7088 2.00000
96 -1.6479 2.00000
97 -1.6471 2.00000
98 -1.6466 2.00000
99 -1.6462 2.00000
100 -1.5299 2.00000
101 -1.1230 2.00000
102 -1.1229 2.00000
103 -1.0400 2.00000
104 -1.0400 2.00000
105 -0.9228 2.00000
106 -0.9221 2.00000
107 -0.7554 2.00000
108 -0.5232 2.00000
109 -0.5052 2.00000
110 -0.5034 2.00000
111 -0.4071 2.00000
112 -0.3885 2.00000
113 -0.3883 2.00000
114 -0.3579 2.00000
115 -0.3571 2.00000
116 -0.3472 2.00000
117 -0.3470 2.00000
118 -0.3464 2.00000
119 -0.3463 2.00000
120 0.2666 2.00000
121 0.2671 2.00000
122 0.2837 2.00000
123 1.1822 2.00000
124 1.1829 2.00000
125 1.1841 2.00000
126 1.1849 2.00000
127 1.8198 2.07043
128 2.0832 0.78065
129 2.0840 0.77428
130 2.0849 0.76676
131 2.0860 0.75834
132 2.1076 0.58746
133 2.1091 0.57607
134 2.1227 0.47639
135 2.1234 0.47170
136 3.6604 -0.00000
137 3.6607 -0.00000
138 3.7163 -0.00000
139 3.7165 -0.00000
140 3.7171 -0.00000
141 3.7174 -0.00000
142 4.0115 -0.00000
143 4.2436 -0.00000
144 4.7934 -0.00000
145 4.8027 -0.00000
146 5.1440 -0.00000
147 5.1440 -0.00000
148 5.1481 -0.00000
149 5.1489 -0.00000
150 5.1489 -0.00000
151 5.1492 -0.00000
152 5.1950 -0.00000
153 5.6695 -0.00000
154 5.6704 -0.00000
155 5.6726 -0.00000
156 5.6733 -0.00000
157 5.7399 -0.00000
158 5.8376 -0.00000
159 5.8384 -0.00000
160 6.0817 -0.00000
161 6.0831 -0.00000
162 6.2832 -0.00000
163 6.2995 -0.00000
164 6.3282 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -18.6559 2.00000
2 -13.8874 2.00000
3 -13.8857 2.00000
4 -12.9633 2.00000
5 -12.9632 2.00000
6 -12.9344 2.00000
7 -12.9325 2.00000
8 -12.0464 2.00000
9 -12.0464 2.00000
10 -11.6321 2.00000
11 -11.6303 2.00000
12 -11.3495 2.00000
13 -11.3492 2.00000
14 -11.3466 2.00000
15 -11.3460 2.00000
16 -11.1052 2.00000
17 -10.8214 2.00000
18 -10.8214 2.00000
19 -10.5959 2.00000
20 -10.5953 2.00000
21 -10.5936 2.00000
22 -10.5926 2.00000
23 -10.4442 2.00000
24 -9.9339 2.00000
25 -9.8037 2.00000
26 -9.8034 2.00000
27 -9.8021 2.00000
28 -9.8017 2.00000
29 -7.3878 2.00000
30 -7.3723 2.00000
31 -7.3717 2.00000
32 -7.1740 2.00000
33 -6.8332 2.00000
34 -6.8327 2.00000
35 -6.8317 2.00000
36 -6.8307 2.00000
37 -6.7338 2.00000
38 -6.4471 2.00000
39 -6.4470 2.00000
40 -6.4258 2.00000
41 -6.4253 2.00000
42 -6.4245 2.00000
43 -6.4238 2.00000
44 -6.1924 2.00000
45 -5.5990 2.00000
46 -5.5975 2.00000
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50 -5.4587 2.00000
51 -5.3090 2.00000
52 -5.3089 2.00000
53 -4.6053 2.00000
54 -4.6049 2.00000
55 -4.6034 2.00000
56 -4.6029 2.00000
57 -4.4232 2.00000
58 -4.1840 2.00000
59 -4.1840 2.00000
60 -3.8469 2.00000
61 -3.8465 2.00000
62 -3.8445 2.00000
63 -3.8443 2.00000
64 -3.6927 2.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 155.58501 155.58501 155.58501
Ewald 35117.89827 35070.41464-40931.63205 27.30043 -16.77683 -7.52662
Hartree 36604.00762 36595.60663-35721.90506 4.81506 12.91638 6.00025
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Total -2.6073559 -3.1451066 2.1040835 0.1663803 -0.4740232 -0.0096807
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VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1479.75
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length of vectors
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0.329E-01 0.635E-01 0.410E+02 -.436E-01 -.723E-01 -.404E+02 0.489E-02 0.464E-02 -.755E+00 0.113E-02 -.166E-02 0.835E-02
-.528E-01 -.890E-01 -.345E+03 0.542E-01 0.882E-01 0.346E+03 0.188E-05 -.695E-03 -.121E+01 -.104E-03 0.163E-03 0.496E-02
-.231E+00 -.512E+00 0.427E+03 0.242E+00 0.504E+00 -.426E+03 -.640E-02 0.143E-02 -.930E+00 -.324E-02 0.731E-02 0.466E-02
-.156E-01 0.318E-02 0.410E+02 0.103E-01 -.177E-01 -.403E+02 -.123E-03 0.700E-02 -.753E+00 0.411E-04 0.196E-02 0.898E-02
0.341E+02 -.404E+02 0.395E+02 -.625E+02 0.739E+02 -.611E+02 0.277E+02 -.328E+02 0.212E+02 0.712E-02 -.922E-02 -.185E-02
-.886E+02 -.248E+01 0.393E+01 0.978E+02 0.250E+01 -.395E+01 -.866E+01 -.273E+00 0.184E+00 0.453E-03 -.905E-03 -.689E-03
0.323E+02 0.693E+02 -.281E+02 -.353E+02 -.764E+02 0.327E+02 0.318E+01 0.674E+01 -.436E+01 0.709E-03 -.789E-03 -.384E-03
-----------------------------------------------------------------------------------------------
-.223E+02 0.260E+02 0.520E+02 0.142E-13 0.000E+00 0.817E-12 0.223E+02 -.260E+02 -.526E+02 0.815E-02 -.106E-01 0.312E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.00122 1.77549 12.62138 0.000218 0.000988 0.098629
0.00055 1.77407 7.55417 0.005271 0.006302 0.110475
1.53521 0.88843 10.08781 -0.001143 0.001171 0.095942
1.53458 0.88726 5.01236 -0.004010 0.010343 0.057424
-1.53341 4.43385 12.62190 0.003804 -0.001796 0.098712
-1.53408 4.43252 7.55482 0.007228 0.008066 0.112422
0.00056 3.54686 10.08836 -0.000476 0.001619 0.096613
0.00002 3.54523 5.01302 0.001932 -0.012462 0.066101
-3.06815 7.09225 12.62241 0.000144 -0.002370 0.098431
-3.06878 7.09090 7.55532 0.006045 0.008938 0.111967
-1.53412 6.20523 10.08888 -0.000244 0.001146 0.097639
-1.53489 6.20392 5.01397 -0.010966 0.001382 0.089713
3.06947 1.77485 12.62175 -0.003585 -0.001381 0.098590
3.06891 1.77346 7.55455 0.005992 0.005903 0.109473
4.60354 0.88778 10.08820 -0.000714 0.000251 0.096742
4.60280 0.88665 5.01311 -0.009865 0.012151 0.080789
1.53478 4.43324 12.62233 -0.004165 -0.001818 0.100257
1.53420 4.43195 7.55517 0.005150 0.009632 0.111621
3.06880 3.54625 10.08873 -0.002056 0.001521 0.096521
3.06817 3.54469 5.01328 -0.004811 -0.009107 0.054510
0.00017 7.09158 12.62281 0.000113 -0.006491 0.099054
-0.00044 7.09028 7.55580 0.006883 0.007615 0.116306
1.53416 6.20461 10.08925 -0.001313 0.000985 0.097431
1.53361 6.20321 5.01459 0.001097 -0.004056 0.104460
6.13784 1.77421 12.62212 0.000050 -0.003400 0.098469
6.13722 1.77285 7.55502 0.006274 0.005463 0.112249
7.67186 0.88720 10.08857 -0.001041 0.000747 0.096521
7.67136 0.88599 5.01349 0.004363 0.008099 0.079134
4.60311 4.43264 12.62264 -0.003056 -0.001888 0.098488
4.60252 4.43130 7.55553 0.005165 0.008126 0.109797
6.13719 3.54563 10.08911 -0.000388 0.001035 0.097251
6.13650 3.54420 5.01389 -0.006603 -0.001944 0.067593
3.06842 7.09101 12.62317 -0.003573 -0.004098 0.098825
3.06781 7.08969 7.55614 0.004650 0.008329 0.114594
4.60247 6.20404 10.08963 -0.001333 0.001606 0.097343
4.60192 6.20268 5.01458 0.000313 -0.000474 0.075897
0.00095 1.77490 10.70753 0.001089 -0.001261 -0.080786
0.00027 1.77353 5.63041 0.000934 -0.001727 -0.231955
1.53498 0.88788 8.17001 -0.005087 -0.006786 -0.051384
-1.53375 4.43332 10.70804 0.001264 -0.001086 -0.081239
-1.53432 4.43203 5.63049 0.005853 0.002362 -0.257269
0.00029 3.54632 8.17047 -0.005254 -0.005139 -0.054201
-3.06841 7.09172 10.70861 0.001528 -0.001646 -0.079997
-3.06901 7.09033 5.63112 0.003536 0.001752 -0.249399
-1.53438 6.20472 8.17101 -0.004424 -0.005810 -0.054223
3.06929 1.77431 10.70792 0.001775 -0.001308 -0.080329
3.06870 1.77289 5.63079 0.004406 -0.002449 -0.231740
4.60331 0.88728 8.17036 -0.004105 -0.007319 -0.052766
1.53460 4.43272 10.70838 0.001221 -0.000467 -0.082078
1.53393 4.43151 5.63094 0.001747 0.006010 -0.251778
3.06862 3.54571 8.17085 -0.005149 -0.005202 -0.054315
-0.00010 7.09114 10.70895 0.001454 -0.001391 -0.080800
-0.00067 7.08971 5.63115 0.005224 -0.000425 -0.270855
1.53393 6.20413 8.17139 -0.005241 -0.004954 -0.053397
6.13758 1.77371 10.70832 0.001306 -0.001220 -0.079924
6.13697 1.77229 5.63083 0.003882 -0.003426 -0.250151
7.67159 0.88668 8.17075 -0.006046 -0.007078 -0.051856
4.60292 4.43211 10.70884 0.001539 -0.001218 -0.080014
4.60228 4.43080 5.63140 0.001707 0.002301 -0.245306
6.13693 3.54510 8.17124 -0.004843 -0.005904 -0.054456
3.06823 7.09052 10.70935 0.001218 -0.001441 -0.080124
3.06753 7.08913 5.63166 0.000492 0.001115 -0.260633
4.60224 6.20350 8.17178 -0.005551 -0.005691 -0.053420
1.66287 4.17312 18.69062 -0.635930 0.695680 -0.443224
2.62312 4.17034 18.69175 0.503741 -0.252957 0.162989
1.34581 3.41100 19.18318 0.132365 -0.443451 0.288648
-----------------------------------------------------------------------------------
total drift: 0.007501 0.005234 -0.318986
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -443.2019758851 eV
energy without entropy= -442.9296467132 energy(sigma->0) = -443.11119949
d Force = 0.1534313E+01[ 0.799E-01, 0.299E+01] d Energy = 0.1589409E+01-0.551E-01
d Force =-0.1864421E+02[-0.220E+02,-0.152E+02] d Ewald = 0.7341681E+03-0.753E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 1) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) :-0.1352857E-03 (-0.7643469E-03)
number of electron 259.9999934 magnetization
augmentation part -5.0893767 magnetization
free energy = -0.443202102793E+03 energy without entropy= -0.442930128359E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 2) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.6676689E-04 (-0.3921003E-04)
number of electron 259.9999934 magnetization
augmentation part -5.0900682 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5142
0.5142
free energy = -0.443202169560E+03 energy without entropy= -0.442928309839E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 3) ---------------------------------------
eigenvalue-minimisations : 1384
total energy-change (2. order) : 0.6595708E-04 (-0.2394119E-04)
number of electron 259.9999934 magnetization
augmentation part -5.0896401 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7665
1.3215 0.2115
free energy = -0.443202103603E+03 energy without entropy= -0.442930102552E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 4) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.8943665E-05 (-0.8462345E-05)
number of electron 259.9999934 magnetization
augmentation part -5.0896401 magnetization
free energy = -0.443202112547E+03 energy without entropy= -0.442930031043E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -87.6264 2 -87.8178 3 -87.6598 4 -87.7533 5 -87.6265
6 -87.8240 7 -87.6598 8 -87.7561 9 -87.6264 10 -87.8224
11 -87.6606 12 -87.7604 13 -87.6265 14 -87.8179 15 -87.6603
16 -87.7571 17 -87.6265 18 -87.8226 19 -87.6601 20 -87.7556
21 -87.6263 22 -87.8272 23 -87.6601 24 -87.7631 25 -87.6264
26 -87.8224 27 -87.6602 28 -87.7565 29 -87.6266 30 -87.8219
31 -87.6607 32 -87.7579 33 -87.6264 34 -87.8253 35 -87.6608
36 -87.7590 37 -52.0741 38 -52.5525 39 -52.2044 40 -52.0738
41 -52.5623 42 -52.2057 43 -52.0751 44 -52.5601 45 -52.2068
46 -52.0748 47 -52.5525 48 -52.2057 49 -52.0722 50 -52.5602
51 -52.2059 52 -52.0735 53 -52.5681 54 -52.2061 55 -52.0751
56 -52.5597 57 -52.2051 58 -52.0756 59 -52.5589 60 -52.2069
61 -52.0744 62 -52.5651 63 -52.2065 64 -73.9204 65 -38.1193
66 -38.1078
E-fermi : 2.0545 XC(G=0): -6.5147 alpha+bet : -7.7504
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.6408 2.00000
2 -14.3637 2.00000
3 -13.3972 2.00000
4 -12.5316 2.00000
5 -12.5311 2.00000
6 -12.5307 2.00000
7 -12.5303 2.00000
8 -12.5286 2.00000
9 -12.5283 2.00000
10 -12.0677 2.00000
11 -11.6411 2.00000
12 -11.6408 2.00000
13 -11.6401 2.00000
14 -11.6396 2.00000
15 -11.6382 2.00000
16 -11.6379 2.00000
17 -10.4810 2.00000
18 -10.4806 2.00000
19 -10.4801 2.00000
20 -10.4796 2.00000
21 -10.4783 2.00000
22 -10.4780 2.00000
23 -10.1066 2.00000
24 -10.1066 2.00000
25 -10.0428 2.00000
26 -10.0428 2.00000
27 -9.7709 2.00000
28 -9.7708 2.00000
29 -7.8668 2.00000
30 -6.7156 2.00000
31 -6.6093 2.00000
32 -6.6092 2.00000
33 -6.2710 2.00000
34 -6.2710 2.00000
35 -6.2332 2.00000
36 -6.2327 2.00000
37 -6.2325 2.00000
38 -6.2321 2.00000
39 -6.2296 2.00000
40 -6.2294 2.00000
41 -5.9837 2.00000
42 -5.8998 2.00000
43 -5.8994 2.00000
44 -5.8988 2.00000
45 -5.8986 2.00000
46 -5.8970 2.00000
47 -5.8969 2.00000
48 -5.8427 2.00000
49 -5.8426 2.00000
50 -5.5560 2.00000
51 -5.5560 2.00000
52 -5.1781 2.00000
53 -5.1774 2.00000
54 -5.1769 2.00000
55 -5.1765 2.00000
56 -5.1743 2.00000
57 -5.1741 2.00000
58 -4.7075 2.00000
59 -4.7075 2.00000
60 -4.2997 2.00000
61 -4.2993 2.00000
62 -4.2990 2.00000
63 -4.2986 2.00000
64 -4.2968 2.00000
65 -4.2964 2.00000
66 -3.7416 2.00000
67 -3.7407 2.00000
68 -3.7405 2.00000
69 -3.7400 2.00000
70 -3.7384 2.00000
71 -3.7382 2.00000
72 -3.6427 2.00000
73 -3.6427 2.00000
74 -3.6217 2.00000
75 -3.6215 2.00000
76 -3.4255 2.00000
77 -2.3770 2.00000
78 -2.2465 2.00000
79 -2.2464 2.00000
80 -2.0208 2.00000
81 -2.0208 2.00000
82 -1.8389 2.00000
83 -1.8382 2.00000
84 -1.8340 2.00000
85 -1.8333 2.00000
86 -1.8326 2.00000
87 -1.8312 2.00000
88 -1.7772 2.00000
89 -1.7770 2.00000
90 -1.7766 2.00000
91 -1.7756 2.00000
92 -1.7754 2.00000
93 -1.7751 2.00000
94 -1.1908 2.00000
95 -1.1900 2.00000
96 -1.1855 2.00000
97 -1.1842 2.00000
98 -1.1839 2.00000
99 -1.1817 2.00000
100 -0.9386 2.00000
101 -0.5931 2.00000
102 -0.5928 2.00000
103 -0.5912 2.00000
104 -0.5910 2.00000
105 -0.5897 2.00000
106 -0.5892 2.00000
107 -0.5196 2.00000
108 -0.4471 2.00000
109 -0.4465 2.00000
110 -0.4427 2.00000
111 -0.4421 2.00000
112 -0.4416 2.00000
113 -0.4404 2.00000
114 -0.2784 2.00000
115 -0.2753 2.00000
116 0.1809 2.00000
117 0.1870 2.00000
118 0.6614 2.00000
119 0.6645 2.00000
120 0.7892 2.00000
121 0.7892 2.00000
122 0.9892 2.00000
123 0.9892 2.00000
124 1.0510 2.00000
125 1.0515 2.00000
126 1.9336 1.84429
127 1.9345 1.83995
128 1.9351 1.83728
129 1.9354 1.83612
130 1.9375 1.82633
131 1.9377 1.82534
132 2.0114 1.35564
133 2.2197 0.00728
134 2.2201 0.00620
135 2.2207 0.00491
136 2.2215 0.00300
137 2.2236 -0.00158
138 2.2248 -0.00411
139 2.3686 -0.04886
140 2.3688 -0.04879
141 4.1458 -0.00000
142 4.1459 -0.00000
143 4.4765 -0.00000
144 4.4770 -0.00000
145 4.4828 -0.00000
146 4.4837 -0.00000
147 4.4841 -0.00000
148 4.4854 -0.00000
149 4.7138 -0.00000
150 4.9269 -0.00000
151 4.9273 -0.00000
152 4.9318 -0.00000
153 4.9325 -0.00000
154 4.9337 -0.00000
155 4.9341 -0.00000
156 5.5794 -0.00000
157 5.6638 -0.00000
158 5.6645 -0.00000
159 5.6664 -0.00000
160 5.6667 -0.00000
161 5.6672 -0.00000
162 5.6682 -0.00000
163 6.0932 -0.00000
164 6.3196 -0.00000
k-point 2 : 0.5000 -0.0000 0.0000
band No. band energies occupation
1 -18.6409 2.00000
2 -13.8868 2.00000
3 -13.8862 2.00000
4 -12.9652 2.00000
5 -12.9652 2.00000
6 -12.9338 2.00000
7 -12.9331 2.00000
8 -12.0482 2.00000
9 -12.0481 2.00000
10 -11.6310 2.00000
11 -11.6303 2.00000
12 -11.3497 2.00000
13 -11.3492 2.00000
14 -11.3491 2.00000
15 -11.3482 2.00000
16 -11.1015 2.00000
17 -10.8227 2.00000
18 -10.8227 2.00000
19 -10.5962 2.00000
20 -10.5960 2.00000
21 -10.5950 2.00000
22 -10.5947 2.00000
23 -10.4436 2.00000
24 -9.9329 2.00000
25 -9.8045 2.00000
26 -9.8042 2.00000
27 -9.8040 2.00000
28 -9.8036 2.00000
29 -7.3835 2.00000
30 -7.3728 2.00000
31 -7.3719 2.00000
32 -7.1734 2.00000
33 -6.8358 2.00000
34 -6.8358 2.00000
35 -6.8349 2.00000
36 -6.8344 2.00000
37 -6.7158 2.00000
38 -6.4498 2.00000
39 -6.4497 2.00000
40 -6.4290 2.00000
41 -6.4284 2.00000
42 -6.4281 2.00000
43 -6.4270 2.00000
44 -6.1916 2.00000
45 -5.5994 2.00000
46 -5.5986 2.00000
47 -5.4623 2.00000
48 -5.4621 2.00000
49 -5.4614 2.00000
50 -5.4608 2.00000
51 -5.3111 2.00000
52 -5.3110 2.00000
53 -4.6058 2.00000
54 -4.6057 2.00000
55 -4.6051 2.00000
56 -4.6050 2.00000
57 -4.4230 2.00000
58 -4.1867 2.00000
59 -4.1867 2.00000
60 -3.8453 2.00000
61 -3.8447 2.00000
62 -3.8447 2.00000
63 -3.8444 2.00000
64 -3.6942 2.00000
65 -3.6942 2.00000
66 -3.3218 2.00000
67 -3.3217 2.00000
68 -3.2370 2.00000
69 -3.2359 2.00000
70 -3.1369 2.00000
71 -3.1358 2.00000
72 -3.1355 2.00000
73 -3.1350 2.00000
74 -2.9896 2.00000
75 -2.7747 2.00000
76 -2.7741 2.00000
77 -2.7737 2.00000
78 -2.7729 2.00000
79 -2.3771 2.00000
80 -2.3061 2.00000
81 -2.3060 2.00000
82 -2.3019 2.00000
83 -2.3018 2.00000
84 -2.2011 2.00000
85 -2.1610 2.00000
86 -2.1268 2.00000
87 -2.1260 2.00000
88 -2.1256 2.00000
89 -2.1252 2.00000
90 -1.8873 2.00000
91 -1.8873 2.00000
92 -1.7191 2.00000
93 -1.7185 2.00000
94 -1.7099 2.00000
95 -1.7099 2.00000
96 -1.6498 2.00000
97 -1.6490 2.00000
98 -1.6486 2.00000
99 -1.6482 2.00000
100 -1.5311 2.00000
101 -1.1245 2.00000
102 -1.1243 2.00000
103 -1.0407 2.00000
104 -1.0407 2.00000
105 -0.9243 2.00000
106 -0.9236 2.00000
107 -0.7561 2.00000
108 -0.5202 2.00000
109 -0.5062 2.00000
110 -0.5043 2.00000
111 -0.4078 2.00000
112 -0.3901 2.00000
113 -0.3899 2.00000
114 -0.3593 2.00000
115 -0.3586 2.00000
116 -0.3483 2.00000
117 -0.3481 2.00000
118 -0.3475 2.00000
119 -0.3474 2.00000
120 0.2656 2.00000
121 0.2661 2.00000
122 0.2819 2.00000
123 1.1807 2.00000
124 1.1813 2.00000
125 1.1825 2.00000
126 1.1833 2.00000
127 1.8173 2.07043
128 2.0808 0.77977
129 2.0813 0.77561
130 2.0824 0.76686
131 2.0833 0.75912
132 2.1050 0.58750
133 2.1064 0.57700
134 2.1200 0.47742
135 2.1207 0.47234
136 3.6583 -0.00000
137 3.6587 -0.00000
138 3.7143 -0.00000
139 3.7146 -0.00000
140 3.7151 -0.00000
141 3.7155 -0.00000
142 4.0089 -0.00000
143 4.2416 -0.00000
144 4.7918 -0.00000
145 4.8010 -0.00000
146 5.1419 -0.00000
147 5.1419 -0.00000
148 5.1461 -0.00000
149 5.1469 -0.00000
150 5.1469 -0.00000
151 5.1472 -0.00000
152 5.1928 -0.00000
153 5.6672 -0.00000
154 5.6683 -0.00000
155 5.6703 -0.00000
156 5.6711 -0.00000
157 5.7371 -0.00000
158 5.8344 -0.00000
159 5.8352 -0.00000
160 6.0798 -0.00000
161 6.0813 -0.00000
162 6.2805 -0.00000
163 6.2937 -0.00000
164 6.3256 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -18.6409 2.00000
2 -13.8878 2.00000
3 -13.8861 2.00000
4 -12.9639 2.00000
5 -12.9639 2.00000
6 -12.9348 2.00000
7 -12.9329 2.00000
8 -12.0470 2.00000
9 -12.0470 2.00000
10 -11.6320 2.00000
11 -11.6302 2.00000
12 -11.3506 2.00000
13 -11.3503 2.00000
14 -11.3477 2.00000
15 -11.3472 2.00000
16 -11.1064 2.00000
17 -10.8216 2.00000
18 -10.8216 2.00000
19 -10.5970 2.00000
20 -10.5964 2.00000
21 -10.5947 2.00000
22 -10.5938 2.00000
23 -10.4454 2.00000
24 -9.9349 2.00000
25 -9.8046 2.00000
26 -9.8043 2.00000
27 -9.8030 2.00000
28 -9.8026 2.00000
29 -7.3885 2.00000
30 -7.3731 2.00000
31 -7.3726 2.00000
32 -7.1747 2.00000
33 -6.8343 2.00000
34 -6.8337 2.00000
35 -6.8327 2.00000
36 -6.8319 2.00000
37 -6.7157 2.00000
38 -6.4484 2.00000
39 -6.4483 2.00000
40 -6.4270 2.00000
41 -6.4265 2.00000
42 -6.4258 2.00000
43 -6.4251 2.00000
44 -6.1927 2.00000
45 -5.6002 2.00000
46 -5.5988 2.00000
47 -5.4609 2.00000
48 -5.4604 2.00000
49 -5.4601 2.00000
50 -5.4595 2.00000
51 -5.3108 2.00000
52 -5.3108 2.00000
53 -4.6068 2.00000
54 -4.6063 2.00000
55 -4.6049 2.00000
56 -4.6044 2.00000
57 -4.4250 2.00000
58 -4.1857 2.00000
59 -4.1856 2.00000
60 -3.8481 2.00000
61 -3.8477 2.00000
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 155.55919 155.55919 155.55919
Ewald 35109.43507 35062.09297-40922.37026 27.16694 -17.11202 -7.61840
Hartree 36596.41482 36588.01443-35714.28799 4.79988 12.56009 5.85524
E(xc) -906.09819 -906.28645 -907.50365 0.10228 -0.15858 -0.06874
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Kinetic 2882.19915 2895.02953 2942.95216 -7.21610 10.58059 4.75463
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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Total -2.9227029 -3.4237441 2.1410823 0.1461976 -0.4453831 0.0015190
in kB -3.1639816 -3.7063854 2.3178356 0.1582667 -0.4821509 0.0016444
external PRESSURE = -1.5175105 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1480.00
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length of vectors
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0.275E-01 0.691E-01 0.410E+02 -.426E-01 -.713E-01 -.404E+02 0.515E-02 0.413E-02 -.757E+00 0.532E-02 -.770E-02 0.277E-01
-.524E-01 -.913E-01 -.345E+03 0.546E-01 0.901E-01 0.346E+03 0.228E-05 -.628E-03 -.121E+01 -.912E-03 0.614E-03 0.172E-01
-.200E+00 -.531E+00 0.427E+03 0.240E+00 0.502E+00 -.426E+03 -.875E-02 0.254E-02 -.933E+00 -.305E-01 0.275E-01 0.908E-02
-.130E-01 -.448E-02 0.410E+02 0.113E-01 -.167E-01 -.403E+02 -.344E-03 0.737E-02 -.755E+00 -.318E-02 0.832E-02 0.286E-01
0.341E+02 -.404E+02 0.394E+02 -.623E+02 0.738E+02 -.610E+02 0.277E+02 -.328E+02 0.212E+02 0.136E-01 -.171E-01 -.992E-02
-.884E+02 -.243E+01 0.390E+01 0.975E+02 0.245E+01 -.392E+01 -.861E+01 -.267E+00 0.180E+00 -.188E-03 -.985E-03 -.304E-02
0.322E+02 0.692E+02 -.280E+02 -.352E+02 -.762E+02 0.326E+02 0.316E+01 0.671E+01 -.433E+01 0.809E-03 -.531E-03 -.311E-02
-----------------------------------------------------------------------------------------------
-.223E+02 0.260E+02 0.509E+02 -.711E-14 0.426E-13 0.111E-11 0.223E+02 -.260E+02 -.522E+02 0.141E-01 -.185E-01 0.929E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.00120 1.77560 12.62099 0.000237 0.001024 0.099805
0.00055 1.77420 7.55383 0.004952 0.005899 0.117385
1.53534 0.88847 10.08745 -0.001210 0.001286 0.100057
1.53472 0.88732 5.01218 -0.003483 0.009488 0.060353
-1.53357 4.43420 12.62151 0.003872 -0.001797 0.100011
-1.53424 4.43289 7.55447 0.007440 0.008152 0.117415
0.00055 3.54714 10.08798 -0.000368 0.001472 0.100798
0.00002 3.54554 5.01283 0.001560 -0.011660 0.067830
-3.06846 7.09284 12.62201 0.000163 -0.002266 0.099744
-3.06908 7.09151 7.55495 0.006383 0.009128 0.116868
-1.53427 6.20576 10.08850 -0.000115 0.001157 0.101877
-1.53502 6.20446 5.01375 -0.013141 0.000140 0.091778
3.06975 1.77496 12.62136 -0.003598 -0.001354 0.099845
3.06920 1.77360 7.55419 0.006041 0.005171 0.115336
4.60397 0.88783 10.08783 -0.000680 0.000201 0.100998
4.60325 0.88672 5.01291 -0.010524 0.013688 0.087730
1.53492 4.43360 12.62193 -0.004167 -0.001806 0.101497
1.53435 4.43233 7.55480 0.004724 0.010044 0.117534
3.06910 3.54654 10.08835 -0.002227 0.001416 0.100672
3.06847 3.54501 5.01308 -0.002743 -0.007942 0.049857
0.00016 7.09218 12.62240 0.000155 -0.006436 0.100343
-0.00044 7.09090 7.55543 0.007054 0.007559 0.123702
1.53431 6.20515 10.08886 -0.001295 0.000951 0.101664
1.53378 6.20377 5.01437 0.002261 -0.005435 0.112276
6.13843 1.77433 12.62172 0.000110 -0.003396 0.099726
6.13781 1.77300 7.55466 0.006215 0.004602 0.118725
7.67260 0.88726 10.08819 -0.000897 0.000780 0.100688
7.67211 0.88607 5.01328 0.004671 0.008103 0.086798
4.60355 4.43301 12.62224 -0.003055 -0.001868 0.099842
4.60297 4.43170 7.55516 0.005044 0.007876 0.112688
6.13779 3.54593 10.08873 -0.000214 0.000889 0.101431
6.13711 3.54453 5.01368 -0.008110 0.000319 0.062452
3.06872 7.09162 12.62276 -0.003567 -0.004004 0.100096
3.06812 7.09032 7.55576 0.003810 0.008590 0.120986
4.60292 6.20459 10.08923 -0.001369 0.001763 0.101568
4.60238 6.20325 5.01435 0.001494 -0.002893 0.069367
0.00093 1.77502 10.70733 0.001047 -0.001256 -0.083690
0.00026 1.77367 5.63043 0.001056 -0.001834 -0.239142
1.53512 0.88793 8.16989 -0.005016 -0.006624 -0.056204
-1.53391 4.43368 10.70783 0.001251 -0.001104 -0.084420
-1.53447 4.43241 5.63050 0.005726 0.002371 -0.260125
0.00028 3.54661 8.17035 -0.005133 -0.005185 -0.059087
-3.06871 7.09232 10.70839 0.001492 -0.001581 -0.083138
-3.06930 7.09095 5.63112 0.003438 0.001842 -0.251913
-1.53453 6.20525 8.17088 -0.004416 -0.005659 -0.059146
3.06957 1.77443 10.70772 0.001762 -0.001311 -0.083393
3.06900 1.77304 5.63079 0.004227 -0.002548 -0.236484
4.60375 0.88734 8.17024 -0.004153 -0.007148 -0.057666
1.53474 4.43309 10.70817 0.001188 -0.000463 -0.085154
1.53409 4.43190 5.63094 0.001696 0.006092 -0.257026
3.06892 3.54601 8.17073 -0.005076 -0.005215 -0.059275
-0.00010 7.09174 10.70873 0.001438 -0.001314 -0.083868
-0.00066 7.09034 5.63115 0.005192 -0.000462 -0.279753
1.53408 6.20467 8.17125 -0.005115 -0.004874 -0.058156
6.13817 1.77385 10.70810 0.001287 -0.001237 -0.082919
6.13757 1.77245 5.63083 0.003798 -0.003384 -0.256758
7.67234 0.88675 8.17063 -0.005777 -0.006914 -0.056544
4.60336 4.43248 10.70862 0.001509 -0.001215 -0.083316
4.60274 4.43120 5.63140 0.001693 0.002334 -0.242918
6.13753 3.54541 8.17110 -0.004743 -0.005773 -0.059408
3.06854 7.09114 10.70912 0.001189 -0.001369 -0.083196
3.06785 7.08977 5.63165 0.000453 0.001004 -0.266997
4.60270 6.20406 8.17164 -0.005385 -0.005524 -0.058576
1.66251 4.17401 18.68974 -0.587086 0.640141 -0.407227
2.62416 4.17068 18.69123 0.432875 -0.251975 0.162545
1.34560 3.41061 19.18307 0.154159 -0.388656 0.253214
-----------------------------------------------------------------------------------
total drift: 0.007198 0.005355 -0.327667
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -443.2021125469 eV
energy without entropy= -442.9300310433 energy(sigma->0) = -443.11141871
d Force = 0.7175908E-03[ 0.613E-03, 0.822E-03] d Energy = 0.1366618E-03 0.581E-03
d Force =-0.2339624E+00[-0.234E+00,-0.234E+00] d Ewald = 0.7523022E+01-0.776E+01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 1) ---------------------------------------
eigenvalue-minimisations : 1328
total energy-change (2. order) :-0.5218314E-01 (-0.1234319E+01)
number of electron 259.9999970 magnetization
augmentation part -5.1225588 magnetization
free energy = -0.443254286741E+03 energy without entropy= -0.442976073175E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 2) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) :-0.5326498E-01 (-0.5770644E-01)
number of electron 259.9999972 magnetization
augmentation part -5.0961902 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7805
0.7805
free energy = -0.443307551716E+03 energy without entropy= -0.443047873833E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 3) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) : 0.7283647E-01 (-0.2655382E-01)
number of electron 259.9999971 magnetization
augmentation part -5.1006883 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7024
1.1433 0.2615
free energy = -0.443234715242E+03 energy without entropy= -0.442957300007E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 4) ---------------------------------------
eigenvalue-minimisations : 1464
total energy-change (2. order) :-0.5350793E-03 (-0.2065349E-01)
number of electron 259.9999971 magnetization
augmentation part -5.0984557 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6507
1.2599 0.4648 0.2274
free energy = -0.443235250321E+03 energy without entropy= -0.442966135821E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 5) ---------------------------------------
eigenvalue-minimisations : 1436
total energy-change (2. order) : 0.1266581E-01 (-0.8787840E-02)
number of electron 259.9999971 magnetization
augmentation part -5.0952823 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8546
1.9183 0.9811 0.3144 0.2048
free energy = -0.443222584514E+03 energy without entropy= -0.442958099962E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 6) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) : 0.8947641E-03 (-0.1464201E-02)
number of electron 259.9999971 magnetization
augmentation part -5.1019350 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8886
2.1706 0.8904 0.8904 0.2866 0.2052
free energy = -0.443221689750E+03 energy without entropy= -0.442942096681E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 7) ---------------------------------------
eigenvalue-minimisations : 1496
total energy-change (2. order) : 0.1503546E-02 (-0.7120906E-03)
number of electron 259.9999971 magnetization
augmentation part -5.0988312 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8191
2.1772 0.9393 0.9393 0.2055 0.2710 0.3823
free energy = -0.443220186204E+03 energy without entropy= -0.442950535310E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 8) ---------------------------------------
eigenvalue-minimisations : 1580
total energy-change (2. order) : 0.4339185E-05 (-0.1794646E-03)
number of electron 259.9999971 magnetization
augmentation part -5.0990913 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7710
2.1153 1.0174 1.0174 0.5546 0.2763 0.2033 0.2129
free energy = -0.443220181864E+03 energy without entropy= -0.442950195838E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 9) ---------------------------------------
eigenvalue-minimisations : 1456
total energy-change (2. order) : 0.1365233E-03 (-0.3141076E-04)
number of electron 259.9999971 magnetization
augmentation part -5.0995384 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7502
2.0788 1.0571 1.0571 0.5519 0.5519 0.2840 0.2059 0.2150
free energy = -0.443220045341E+03 energy without entropy= -0.442948590391E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 10) ---------------------------------------
eigenvalue-minimisations : 1216
total energy-change (2. order) :-0.7483595E-05 (-0.1018029E-04)
number of electron 259.9999971 magnetization
augmentation part -5.0996373 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8844
2.0554 2.0554 1.1833 0.8328 0.8328 0.2783 0.3130 0.2050 0.2040
free energy = -0.443220052825E+03 energy without entropy= -0.442948471538E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 11) ---------------------------------------
eigenvalue-minimisations : 1192
total energy-change (2. order) :-0.5098056E-04 (-0.6604728E-05)
number of electron 259.9999971 magnetization
augmentation part -5.0993924 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9329
2.5528 1.8733 1.1458 1.1458 0.8096 0.8096 0.2810 0.3017 0.2049 0.2045
free energy = -0.443220103805E+03 energy without entropy= -0.442948776602E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 12) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) : 0.4603175E-05 (-0.6613595E-05)
number of electron 259.9999971 magnetization
augmentation part -5.0993924 magnetization
free energy = -0.443220099202E+03 energy without entropy= -0.442947618667E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -87.5703 2 -87.8041 3 -87.6072 4 -87.7036 5 -87.5707
6 -87.8139 7 -87.6077 8 -87.7078 9 -87.5704 10 -87.8109
11 -87.6092 12 -87.7152 13 -87.5704 14 -87.8029 15 -87.6086
16 -87.7115 17 -87.5708 18 -87.8121 19 -87.6077 20 -87.7041
21 -87.5705 22 -87.8226 23 -87.6086 24 -87.7211 25 -87.5704
26 -87.8123 27 -87.6081 28 -87.7112 29 -87.5707 30 -87.8074
31 -87.6089 32 -87.7085 33 -87.5704 34 -87.8178 35 -87.6088
36 -87.7102 37 -52.0194 38 -52.5369 39 -52.1788 40 -52.0194
41 -52.5513 42 -52.1816 43 -52.0205 44 -52.5471 45 -52.1845
46 -52.0202 47 -52.5342 48 -52.1824 49 -52.0177 50 -52.5488
51 -52.1810 52 -52.0191 53 -52.5656 54 -52.1838 55 -52.0207
56 -52.5491 57 -52.1810 58 -52.0210 59 -52.5412 60 -52.1835
61 -52.0198 62 -52.5590 63 -52.1826 64 -73.9100 65 -37.7338
66 -37.7628
E-fermi : 2.1222 XC(G=0): -6.5407 alpha+bet : -7.7829
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.4001 2.00000
2 -14.3764 2.00000
3 -13.4096 2.00000
4 -12.5313 2.00000
5 -12.5308 2.00000
6 -12.5292 2.00000
7 -12.5281 2.00000
8 -12.5265 2.00000
9 -12.5260 2.00000
10 -12.1068 2.00000
11 -11.6397 2.00000
12 -11.6392 2.00000
13 -11.6374 2.00000
14 -11.6364 2.00000
15 -11.6345 2.00000
16 -11.6340 2.00000
17 -10.5008 2.00000
18 -10.5005 2.00000
19 -10.4989 2.00000
20 -10.4980 2.00000
21 -10.4963 2.00000
22 -10.4957 2.00000
23 -10.0843 2.00000
24 -10.0842 2.00000
25 -10.0300 2.00000
26 -10.0300 2.00000
27 -9.7331 2.00000
28 -9.7330 2.00000
29 -7.8507 2.00000
30 -6.5961 2.00000
31 -6.5957 2.00000
32 -6.2787 2.00000
33 -6.2787 2.00000
34 -6.2242 2.00000
35 -6.1946 2.00000
36 -6.1942 2.00000
37 -6.1937 2.00000
38 -6.1929 2.00000
39 -6.1912 2.00000
40 -6.1910 2.00000
41 -5.9685 2.00000
42 -5.8775 2.00000
43 -5.8772 2.00000
44 -5.8769 2.00000
45 -5.8760 2.00000
46 -5.8745 2.00000
47 -5.8744 2.00000
48 -5.8444 2.00000
49 -5.8442 2.00000
50 -5.5679 2.00000
51 -5.5679 2.00000
52 -5.1655 2.00000
53 -5.1650 2.00000
54 -5.1642 2.00000
55 -5.1632 2.00000
56 -5.1617 2.00000
57 -5.1613 2.00000
58 -4.7224 2.00000
59 -4.7223 2.00000
60 -4.2964 2.00000
61 -4.2961 2.00000
62 -4.2950 2.00000
63 -4.2947 2.00000
64 -4.2930 2.00000
65 -4.2926 2.00000
66 -3.7431 2.00000
67 -3.7427 2.00000
68 -3.7419 2.00000
69 -3.7411 2.00000
70 -3.7398 2.00000
71 -3.7395 2.00000
72 -3.6840 2.00000
73 -3.6840 2.00000
74 -3.5575 2.00000
75 -3.5574 2.00000
76 -3.4171 2.00000
77 -2.5396 2.00000
78 -2.2067 2.00000
79 -2.2066 2.00000
80 -1.9758 2.00000
81 -1.9757 2.00000
82 -1.8238 2.00000
83 -1.8223 2.00000
84 -1.8209 2.00000
85 -1.8196 2.00000
86 -1.8164 2.00000
87 -1.8157 2.00000
88 -1.7586 2.00000
89 -1.7585 2.00000
90 -1.7577 2.00000
91 -1.7563 2.00000
92 -1.7558 2.00000
93 -1.7557 2.00000
94 -1.1809 2.00000
95 -1.1792 2.00000
96 -1.1788 2.00000
97 -1.1765 2.00000
98 -1.1740 2.00000
99 -1.1723 2.00000
100 -0.9209 2.00000
101 -0.5484 2.00000
102 -0.5480 2.00000
103 -0.5470 2.00000
104 -0.5468 2.00000
105 -0.5456 2.00000
106 -0.5449 2.00000
107 -0.4596 2.00000
108 -0.4561 2.00000
109 -0.4550 2.00000
110 -0.4534 2.00000
111 -0.4523 2.00000
112 -0.4500 2.00000
113 -0.4493 2.00000
114 -0.2632 2.00000
115 -0.2581 2.00000
116 0.1935 2.00000
117 0.1983 2.00000
118 0.6676 2.00000
119 0.6715 2.00000
120 0.8152 2.00000
121 0.8152 2.00000
122 1.0121 2.00000
123 1.0121 2.00000
124 1.1041 2.00000
125 1.1046 2.00000
126 2.0002 1.84865
127 2.0012 1.84450
128 2.0021 1.84041
129 2.0029 1.83654
130 2.0043 1.83013
131 2.0047 1.82828
132 2.0790 1.35642
133 2.2675 0.06235
134 2.2685 0.05907
135 2.2691 0.05707
136 2.2696 0.05561
137 2.2704 0.05311
138 2.2717 0.04903
139 2.4293 -0.05206
140 2.4297 -0.05191
141 4.1912 -0.00000
142 4.1914 -0.00000
143 4.5337 -0.00000
144 4.5346 -0.00000
145 4.5370 -0.00000
146 4.5383 -0.00000
147 4.5397 -0.00000
148 4.5409 -0.00000
149 4.7065 -0.00000
150 4.9911 -0.00000
151 4.9916 -0.00000
152 4.9931 -0.00000
153 4.9941 -0.00000
154 4.9946 -0.00000
155 4.9959 -0.00000
156 5.5085 -0.00000
157 5.6831 -0.00000
158 5.6842 -0.00000
159 5.6843 -0.00000
160 5.6854 -0.00000
161 5.6865 -0.00000
162 5.6878 -0.00000
163 6.2135 -0.00000
164 6.3614 -0.00000
k-point 2 : 0.5000 -0.0000 0.0000
band No. band energies occupation
1 -18.4002 2.00000
2 -13.8965 2.00000
3 -13.8954 2.00000
4 -12.9672 2.00000
5 -12.9669 2.00000
6 -12.9429 2.00000
7 -12.9418 2.00000
8 -12.0491 2.00000
9 -12.0490 2.00000
10 -11.6663 2.00000
11 -11.6652 2.00000
12 -11.3383 2.00000
13 -11.3373 2.00000
14 -11.3366 2.00000
15 -11.3359 2.00000
16 -11.0871 2.00000
17 -10.8475 2.00000
18 -10.8474 2.00000
19 -10.5821 2.00000
20 -10.5815 2.00000
21 -10.5796 2.00000
22 -10.5792 2.00000
23 -10.4265 2.00000
24 -9.9213 2.00000
25 -9.7996 2.00000
26 -9.7992 2.00000
27 -9.7985 2.00000
28 -9.7981 2.00000
29 -7.3994 2.00000
30 -7.3516 2.00000
31 -7.3510 2.00000
32 -7.1760 2.00000
33 -6.8352 2.00000
34 -6.8350 2.00000
35 -6.8326 2.00000
36 -6.8323 2.00000
37 -6.4178 2.00000
38 -6.4167 2.00000
39 -6.4160 2.00000
40 -6.4159 2.00000
41 -6.4148 2.00000
42 -6.4142 2.00000
43 -6.2243 2.00000
44 -6.2157 2.00000
45 -5.5754 2.00000
46 -5.5747 2.00000
47 -5.4712 2.00000
48 -5.4711 2.00000
49 -5.4687 2.00000
50 -5.4686 2.00000
51 -5.2678 2.00000
52 -5.2678 2.00000
53 -4.5664 2.00000
54 -4.5661 2.00000
55 -4.5655 2.00000
56 -4.5651 2.00000
57 -4.3731 2.00000
58 -4.1676 2.00000
59 -4.1675 2.00000
60 -3.8349 2.00000
61 -3.8345 2.00000
62 -3.8332 2.00000
63 -3.8329 2.00000
64 -3.6820 2.00000
65 -3.6820 2.00000
66 -3.3198 2.00000
67 -3.3198 2.00000
68 -3.2119 2.00000
69 -3.2111 2.00000
70 -3.1330 2.00000
71 -3.1321 2.00000
72 -3.1309 2.00000
73 -3.1296 2.00000
74 -2.9517 2.00000
75 -2.7494 2.00000
76 -2.7492 2.00000
77 -2.7479 2.00000
78 -2.7477 2.00000
79 -2.5397 2.00000
80 -2.3023 2.00000
81 -2.3021 2.00000
82 -2.2884 2.00000
83 -2.2882 2.00000
84 -2.1861 2.00000
85 -2.1499 2.00000
86 -2.1496 2.00000
87 -2.1474 2.00000
88 -2.1469 2.00000
89 -2.1158 2.00000
90 -1.8848 2.00000
91 -1.8847 2.00000
92 -1.7209 2.00000
93 -1.7197 2.00000
94 -1.6966 2.00000
95 -1.6966 2.00000
96 -1.6060 2.00000
97 -1.6057 2.00000
98 -1.6050 2.00000
99 -1.6044 2.00000
100 -1.5213 2.00000
101 -1.1034 2.00000
102 -1.1031 2.00000
103 -1.0539 2.00000
104 -1.0539 2.00000
105 -0.9081 2.00000
106 -0.9067 2.00000
107 -0.7669 2.00000
108 -0.5020 2.00000
109 -0.5007 2.00000
110 -0.4598 2.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 156.21272 156.21272 156.21272
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Hartree 36831.81479 36824.35666-35958.94788 3.64896 -5.17212 8.08126
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Total 4.2034635 4.5907935 -2.6586637 -0.1009416 0.2740073 0.0241455
in kB 4.5695904 4.9906574 -2.8902366 -0.1097337 0.2978737 0.0262486
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VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1473.81
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length of vectors
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0.339E+00 -.223E-01 0.429E+03 -.330E+00 -.322E-02 -.428E+03 0.104E-02 0.219E-01 -.894E+00 -.851E-02 0.202E-02 -.235E-01
0.101E+00 0.762E-02 0.414E+02 -.984E-01 -.145E-01 -.405E+02 0.509E-02 0.160E-01 -.799E+00 -.281E-02 0.230E-02 -.270E-01
0.319E-01 0.290E-01 -.347E+03 -.327E-01 -.251E-01 0.348E+03 -.809E-03 -.180E-02 -.117E+01 0.416E-03 -.125E-03 -.246E-01
-.663E-01 -.456E-02 0.429E+03 0.317E-01 0.397E-01 -.429E+03 0.157E-01 -.194E-01 -.871E+00 0.143E-01 -.737E-02 -.159E-01
0.681E-01 -.505E-01 0.415E+02 -.819E-01 0.531E-01 -.406E+02 0.194E-01 0.102E-01 -.802E+00 0.723E-03 -.149E-02 -.300E-01
-.786E-01 0.199E+00 -.347E+03 0.780E-01 -.197E+00 0.348E+03 -.152E-02 0.635E-03 -.117E+01 0.281E-03 -.415E-04 -.247E-01
-.281E+00 0.404E+00 0.429E+03 0.243E+00 -.393E+00 -.428E+03 0.212E-01 -.110E-01 -.825E+00 0.101E-01 -.141E-02 -.188E-01
-.163E-01 -.126E-01 0.415E+02 0.555E-02 0.326E-01 -.406E+02 0.166E-01 -.123E-01 -.797E+00 -.917E-04 0.507E-03 -.291E-01
0.695E-01 -.430E-01 -.346E+03 -.694E-01 0.447E-01 0.348E+03 -.251E-02 0.115E-02 -.118E+01 0.409E-05 -.231E-03 -.244E-01
-.103E-01 -.514E-01 0.428E+03 0.176E-01 0.162E-01 -.427E+03 -.728E-02 0.400E-01 -.873E+00 -.375E-02 -.522E-02 -.134E-01
-.652E-01 0.136E-01 0.414E+02 0.648E-01 -.146E-01 -.405E+02 0.164E-02 0.133E-01 -.798E+00 0.211E-02 -.135E-02 -.266E-01
0.138E+00 -.158E+00 -.347E+03 -.137E+00 0.161E+00 0.348E+03 -.196E-02 -.181E-02 -.117E+01 -.454E-03 0.235E-03 -.249E-01
0.150E+00 -.361E+00 0.429E+03 -.152E+00 0.372E+00 -.428E+03 0.128E-01 -.109E-01 -.932E+00 -.124E-01 0.323E-02 -.183E-01
0.224E-01 -.121E+00 0.414E+02 -.165E-01 0.116E+00 -.405E+02 0.142E-02 0.170E-01 -.799E+00 -.356E-02 0.139E-03 -.245E-01
0.345E-01 0.141E-01 -.347E+03 -.343E-01 -.136E-01 0.348E+03 -.141E-02 0.765E-03 -.117E+01 -.466E-03 0.361E-03 -.250E-01
-.899E-01 0.225E-01 0.429E+03 0.995E-01 -.302E-01 -.429E+03 0.258E-03 -.826E-02 -.877E+00 -.108E-01 0.130E-01 -.201E-01
0.398E-01 -.259E-01 0.414E+02 -.320E-01 0.374E-01 -.405E+02 -.172E-02 -.527E-02 -.794E+00 -.260E-02 0.305E-02 -.239E-01
-.181E+00 -.183E-01 -.347E+03 0.180E+00 0.193E-01 0.348E+03 -.114E-02 0.156E-02 -.117E+01 0.264E-03 -.388E-03 -.248E-01
-.505E+00 -.383E-01 0.429E+03 0.472E+00 0.389E-01 -.428E+03 0.134E-01 0.123E-01 -.858E+00 0.122E-01 -.124E-01 -.192E-01
-.560E-03 -.113E-01 0.415E+02 -.854E-02 0.170E-01 -.406E+02 0.139E-01 0.376E-02 -.801E+00 0.826E-03 0.466E-03 -.310E-01
-.339E-01 -.179E+00 -.347E+03 0.332E-01 0.182E+00 0.348E+03 -.191E-02 -.114E-02 -.117E+01 -.162E-04 -.323E-04 -.241E-01
-.260E+00 -.405E+00 0.429E+03 0.281E+00 0.416E+00 -.428E+03 -.212E-01 -.571E-02 -.901E+00 -.201E-02 -.949E-03 -.708E-02
-.555E-01 -.574E-01 0.415E+02 0.565E-01 0.570E-01 -.406E+02 -.111E-03 0.151E-01 -.799E+00 0.295E-02 -.266E-02 -.243E-01
0.345E+02 -.411E+02 0.374E+02 -.618E+02 0.737E+02 -.586E+02 0.279E+02 -.331E+02 0.215E+02 0.538E-02 -.522E-02 0.335E-01
-.850E+02 0.318E+00 0.233E+01 0.920E+02 -.379E+00 -.231E+01 -.774E+01 0.453E-01 -.206E-01 -.403E-03 -.880E-03 0.544E-02
0.279E+02 0.676E+02 -.269E+02 -.301E+02 -.733E+02 0.306E+02 0.253E+01 0.620E+01 -.402E+01 0.117E-02 0.165E-03 0.441E-02
-----------------------------------------------------------------------------------------------
-.229E+02 0.270E+02 0.685E+02 0.284E-13 0.426E-13 0.583E-12 0.228E+02 -.270E+02 -.677E+02 0.619E-02 -.518E-02 -.119E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.00158 1.76723 12.64543 0.000456 0.004273 0.002739
0.00101 1.76726 7.57174 -0.002955 -0.011403 -0.099165
1.53132 0.88350 10.10852 0.001733 -0.003030 -0.040722
1.53050 0.88395 5.02299 0.000754 0.015251 -0.031523
-1.52863 4.41757 12.64528 0.004484 0.001230 0.002147
-1.52926 4.41791 7.57173 -0.002949 -0.011792 -0.095954
0.00096 3.53404 10.10842 0.001233 -0.002262 -0.040605
0.00043 3.53308 5.02330 0.012674 -0.019934 -0.016434
-3.05929 7.06806 12.64509 -0.000993 -0.001211 0.004180
-3.05975 7.06844 7.57151 -0.005449 -0.008205 -0.096959
-1.52945 6.18450 10.10830 0.001511 -0.002311 -0.038217
-1.53088 6.18441 5.02463 -0.009695 -0.000744 0.023072
3.06150 1.76668 12.64586 -0.004866 0.000461 0.003838
3.06126 1.76681 7.57208 -0.005149 -0.010469 -0.101255
4.59152 0.88300 10.10900 0.002047 -0.002732 -0.038592
4.59026 0.88372 5.02500 -0.006294 0.019998 0.005931
1.53104 4.41716 12.64584 -0.005805 0.000254 0.003623
1.53075 4.41763 7.57213 -0.003311 -0.011549 -0.098544
3.06096 3.53363 10.10885 0.002006 -0.002259 -0.041316
3.06021 3.53290 5.02284 0.004103 -0.015137 -0.034334
0.00087 7.06740 12.64558 -0.001286 -0.005394 0.004154
0.00046 7.06795 7.57236 -0.003439 -0.010176 -0.093729
1.53061 6.18407 10.10872 0.001606 -0.001578 -0.037931
1.53014 6.18365 5.02621 0.010620 -0.008130 0.036974
6.12189 1.76615 12.64628 -0.001362 -0.001536 0.004283
6.12142 1.76638 7.57277 -0.002521 -0.010542 -0.096137
7.65168 0.88265 10.10942 0.000768 -0.002980 -0.038972
7.65134 0.88302 5.02539 0.014757 0.008883 0.000329
4.59126 4.41676 12.64612 -0.004516 -0.000085 0.003722
4.59093 4.41709 7.57235 -0.004365 -0.009785 -0.098998
6.12130 3.53319 10.10932 0.001204 -0.002653 -0.039800
6.12017 3.53298 5.02407 -0.006027 -0.003855 -0.007924
3.06081 7.06714 12.64599 -0.005386 -0.002878 0.004529
3.06042 7.06760 7.57264 -0.001726 -0.010041 -0.095140
4.59077 6.18375 10.10915 0.001427 -0.002623 -0.039526
4.59025 6.18345 5.02439 0.008267 -0.002735 -0.002845
0.00130 1.76701 10.71973 -0.001480 0.002976 0.059281
0.00052 1.76686 5.62742 -0.001637 -0.001792 0.025296
1.53090 0.88309 8.17945 0.004881 0.010184 0.083856
-1.52914 4.41754 10.71953 -0.000411 0.002632 0.059364
-1.52960 4.41766 5.62586 0.001559 -0.001346 -0.021576
0.00045 3.53369 8.17911 0.005099 0.011669 0.079915
-3.05953 7.06803 10.71948 -0.000868 0.002197 0.059741
-3.06014 7.06803 5.62617 -0.004311 0.008673 -0.004639
-1.52993 6.18418 8.17896 0.006632 0.011628 0.078109
3.06152 1.76662 10.72020 -0.001487 0.002326 0.059349
3.06095 1.76640 5.62796 -0.005838 -0.001161 0.021824
4.59111 0.88267 8.17980 0.006184 0.008415 0.080945
1.53106 4.41717 10.71990 -0.002064 0.002883 0.059573
1.53031 4.41752 5.62650 -0.003393 -0.000210 -0.005655
3.06063 3.53329 8.17954 0.003747 0.011238 0.079820
0.00062 7.06766 10.71984 -0.001033 0.001612 0.060021
0.00012 7.06751 5.62503 -0.001626 0.003132 -0.034880
1.53019 6.18383 8.17944 0.004114 0.012454 0.080288
6.12163 1.76623 10.72067 -0.001243 0.001890 0.059668
6.12104 1.76596 5.62715 -0.000637 -0.002719 -0.006590
7.65117 0.88227 8.18030 0.003792 0.009516 0.082675
4.59123 4.41673 10.72051 -0.001688 0.002406 0.059381
4.59052 4.41684 5.62764 -0.006160 0.000686 -0.004233
6.12080 3.53285 8.17997 0.006030 0.010160 0.077858
3.06079 7.06724 10.72033 -0.002262 0.002100 0.060075
3.05996 7.06720 5.62615 -0.002243 0.004916 -0.015628
4.59034 6.18337 8.17987 0.004146 0.012270 0.079379
1.63839 4.17854 18.70489 0.569286 -0.542698 0.360622
2.62847 4.14279 18.72721 -0.829991 -0.017044 0.011700
1.35178 3.38508 19.21996 0.261346 0.558686 -0.360439
-----------------------------------------------------------------------------------
total drift: -0.023840 -0.015459 -0.393264
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -443.2200992021 eV
energy without entropy= -442.9476186666 energy(sigma->0) = -443.12927236
d Force = 0.2232006E-01[-0.543E-01, 0.989E-01] d Energy = 0.1798666E-01 0.433E-02
d Force = 0.4961009E+02[ 0.496E+02, 0.496E+02] d Ewald =-0.2198339E+03 0.269E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.017987 1 .order -0.018393 -0.120978 0.084192
(g-gl).g = 0.132E+00 g.g = 0.138E+00 gl.gl = 0.193E+01
g(Force) = 0.120E+00 g(Stress)= 0.185E-01 ortho = 0.596E-02
gamma = 0.06835
trial = 0.87312
opt step = 0.51232 (harmonic = 0.51483) maximal distance =0.01269175
next E = -443.237523 (d E = -0.03541)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 1) ---------------------------------------
eigenvalue-minimisations : 1320
total energy-change (2. order) :-0.2334488E-01 (-0.2108100E+00)
number of electron 259.9999952 magnetization
augmentation part -5.0871924 magnetization
free energy = -0.443243448687E+03 energy without entropy= -0.442973927794E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 2) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) :-0.7167933E-02 (-0.7637237E-02)
number of electron 259.9999951 magnetization
augmentation part -5.1007646 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6574
0.6574
free energy = -0.443250616619E+03 energy without entropy= -0.442960282668E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 3) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) : 0.8628566E-02 (-0.4807848E-02)
number of electron 259.9999952 magnetization
augmentation part -5.0925817 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7383
1.2834 0.1933
free energy = -0.443241988053E+03 energy without entropy= -0.442978127288E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 4) ---------------------------------------
eigenvalue-minimisations : 1488
total energy-change (2. order) : 0.3941558E-02 (-0.5870195E-03)
number of electron 259.9999952 magnetization
augmentation part -5.0950338 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0505
0.2006 1.0334 1.9175
free energy = -0.443238046495E+03 energy without entropy= -0.442967519346E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 5) ---------------------------------------