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 2023.07.16 11:38:39
running on 2 total cores
distrk: each k-point on 2 cores, 1 groups
distr: one band on NCORE= 1 cores, 2 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 60
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 1.22 0.72 0.32
NPAR = 2
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE Ge_d 03Jul2007
POTCAR: PAW_PBE F 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 Ge_d 03Jul2007
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE F 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 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 = 16.25
optimisation between [QCUT,QGAM] = [ 10.24, 20.48] = [ 29.35,117.42] Ry
Optimized for a Real-space Cutoff 1.55 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
2 9 10.239 8.936 0.12E-03 0.40E-03 0.20E-06
2 9 10.239 8.183 0.16E-03 0.51E-03 0.28E-06
0 10 10.239 62.777 0.65E-04 0.49E-04 0.95E-07
0 10 10.239 50.556 0.62E-04 0.48E-04 0.93E-07
1 9 10.239 38.422 0.96E-04 0.27E-04 0.11E-06
1 9 10.239 22.623 0.91E-04 0.26E-04 0.10E-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 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-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 Ge_d 03Jul2007 :
energy of atom 2 EATOM=-2596.2402
kinetic energy error for atom= 0.0173 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 3 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (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: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.063 0.253 0.283- 39 2.37 26 2.37 16 2.38 61 2.41
2 0.063 0.747 0.283- 40 2.37 26 2.37 15 2.38 61 2.41
3 0.313 0.753 0.283- 15 2.37 25 2.37 14 2.38
4 0.313 0.247 0.283- 16 2.37 25 2.37 13 2.38
5 0.063 0.253 0.477- 32 2.36 24 2.37 11 2.38 58 2.41
6 0.439 0.254 0.524- 31 2.36 23 2.38 12 2.38 57 2.44
7 0.437 0.750 0.523- 9 2.35 34 2.36 23 2.37 57 2.49
8 0.063 0.747 0.477- 10 2.34 33 2.35 24 2.37 58 2.41
9 0.313 0.753 0.477- 7 2.35 10 2.37 22 2.37 60 2.41
10 0.187 0.751 0.523- 8 2.34 21 2.36 9 2.37 59 2.50
11 0.188 0.245 0.524- 12 2.36 5 2.38 21 2.39 59 2.43
12 0.313 0.247 0.477- 11 2.36 22 2.37 6 2.38 60 2.41
13 0.438 0.253 0.331- 27 2.37 19 2.37 4 2.38 53 2.41
14 0.438 0.747 0.331- 28 2.37 19 2.37 3 2.38 53 2.41
15 0.188 0.753 0.331- 3 2.37 17 2.37 2 2.38 55 2.41
16 0.188 0.247 0.331- 4 2.37 17 2.37 1 2.38 55 2.41
17 0.189 1.000 0.379- 15 2.37 16 2.37 22 2.38 58 2.41
18 0.319 0.915 0.603- 21 2.32 57 2.42
19 0.439 0.500 0.379- 13 2.37 14 2.37 50 2.38 60 2.41
20 0.073 0.583 0.604- 49 2.29 59 2.43
21 0.188 0.995 0.572- 18 2.32 10 2.36 11 2.39 54 2.51
22 0.312 1.000 0.428- 9 2.37 12 2.37 17 2.38 53 2.41
23 0.438 0.505 0.572- 46 2.31 7 2.37 6 2.38 56 2.50
24 0.062 0.500 0.428- 5 2.37 8 2.37 45 2.38 55 2.41
25 0.312 1.000 0.235- 3 2.37 4 2.37
26 0.062 0.500 0.235- 1 2.37 2 2.37
27 0.563 0.253 0.283- 13 2.37 52 2.37 42 2.38 70 2.41
28 0.563 0.747 0.283- 14 2.37 52 2.37 41 2.38 70 2.41
29 0.813 0.753 0.283- 41 2.37 51 2.37 40 2.38 71 2.41
30 0.813 0.247 0.283- 42 2.37 51 2.37 39 2.38 71 2.41
31 0.563 0.253 0.477- 6 2.36 50 2.37 67 2.41 37 2.43
32 0.939 0.251 0.524- 49 2.36 5 2.36 38 2.39 66 2.42
33 0.939 0.760 0.523- 49 2.35 8 2.35 35 2.36 66 2.48
34 0.563 0.747 0.477- 36 2.33 7 2.36 50 2.37 67 2.41
35 0.813 0.753 0.477- 33 2.36 48 2.37 36 2.38 69 2.41
36 0.686 0.753 0.523- 34 2.33 47 2.35 35 2.38 68 2.49
37 0.690 0.242 0.526- 68 2.37 38 2.38 47 2.38 31 2.43
38 0.813 0.247 0.477- 48 2.37 37 2.38 32 2.39 69 2.41
39 0.938 0.253 0.331- 1 2.37 45 2.37 30 2.38 62 2.41
40 0.938 0.747 0.331- 2 2.37 45 2.37 29 2.38 62 2.41
41 0.688 0.753 0.331- 29 2.37 43 2.37 28 2.38 64 2.41
42 0.688 0.247 0.331- 30 2.37 43 2.37 27 2.38 64 2.41
43 0.689 1.000 0.379- 41 2.37 42 2.37 48 2.38 67 2.41
44 0.821 0.898 0.594- 47 2.31 66 2.33 65 2.37
45 0.939 0.500 0.379- 39 2.37 40 2.37 24 2.38 69 2.41
46 0.567 0.572 0.606- 23 2.31 68 2.41
47 0.686 0.992 0.573- 44 2.31 36 2.35 37 2.38 63 2.48
48 0.812 1.000 0.428- 35 2.37 38 2.37 43 2.38 62 2.41
49 0.948 0.508 0.567- 20 2.29 33 2.35 32 2.36 65 2.40
50 0.562 0.500 0.428- 31 2.37 34 2.37 19 2.38 64 2.41
51 0.812 1.000 0.235- 29 2.37 30 2.37
52 0.562 0.500 0.235- 27 2.37 28 2.37
53 0.436 1.000 0.379- 22 2.41 14 2.41 13 2.41 67 2.45
54 0.076 0.944 0.633- 21 2.51 66 2.53
55 0.186 0.500 0.379- 24 2.41 16 2.41 15 2.41 60 2.45
56 0.326 0.555 0.633- 23 2.50 59 2.52
57 0.458 0.004 0.574- 18 2.42 6 2.44 7 2.49 63 2.56
58 0.065 1.000 0.429- 17 2.41 8 2.41 5 2.41 62 2.45
59 0.211 0.494 0.574- 20 2.43 11 2.43 10 2.50 56 2.52
60 0.315 0.500 0.429- 19 2.41 12 2.41 9 2.41 55 2.45
61 0.065 1.000 0.235- 1 2.41 2 2.41
62 0.936 1.000 0.379- 48 2.41 40 2.41 39 2.41 58 2.45
63 0.575 0.943 0.634- 47 2.48 57 2.56
64 0.686 0.500 0.379- 50 2.41 42 2.41 41 2.41 69 2.45
65 0.834 0.606 0.616- 44 2.37 49 2.40 68 2.57
66 0.956 0.009 0.576- 44 2.33 32 2.42 33 2.48 54 2.53
67 0.565 1.000 0.429- 43 2.41 34 2.41 31 2.41 53 2.45
68 0.702 0.493 0.572- 37 2.37 46 2.41 36 2.49 65 2.57
69 0.815 0.500 0.429- 45 2.41 38 2.41 35 2.41 64 2.45
70 0.565 1.000 0.235- 27 2.41 28 2.41
71 0.815 0.500 0.235- 29 2.41 30 2.41
72 0.750 0.494 0.703- 73 0.99
73 0.745 0.494 0.668- 72 0.99
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.8138900000
B/A-ratio = 1.9994752934
C/A-ratio = 3.6567689077
Lattice vectors:
A1 = ( 0.0000000000, -7.8138900000, 0.0000000000)
A2 = ( 15.6236800000, 0.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 28.5735900000)
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
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 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
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The constrained 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 : 3488.3129
direct lattice vectors reciprocal lattice vectors
15.623680000 0.000000000 0.000000000 0.064005407 0.000000000 0.000000000
0.000000000 7.813890000 0.000000000 0.000000000 0.127977230 0.000000000
0.000000000 0.000000000 28.573590000 0.000000000 0.000000000 0.034997352
length of vectors
15.623680000 7.813890000 28.573590000 0.064005407 0.127977230 0.034997352
position of ions in fractional coordinates (direct lattice)
0.062918300 0.252597420 0.283452190
0.062918300 0.746628340 0.283452190
0.312918300 0.752597420 0.283452190
0.312918300 0.246628340 0.283452190
0.062918300 0.252597420 0.476796110
0.438630680 0.254453480 0.524007060
0.437372500 0.749749580 0.522718290
0.062918300 0.746628340 0.476796110
0.312918300 0.752597420 0.476796110
0.186879320 0.750515940 0.522729840
0.188445340 0.245248500 0.523669350
0.312918300 0.246628340 0.476796110
0.437999600 0.252597420 0.330665520
0.437999600 0.746628340 0.330665520
0.187999600 0.752597420 0.330665520
0.187999600 0.246628340 0.330665520
0.189410700 0.999612880 0.378970010
0.319068680 0.915420260 0.602676730
0.439410700 0.499612880 0.378970010
0.072572320 0.583023840 0.603901630
0.187833270 0.994704000 0.571504300
0.311507200 0.999612880 0.428491630
0.437809890 0.504513520 0.571681440
0.061507200 0.499612880 0.428491630
0.311507200 0.999612880 0.235147700
0.061507200 0.499612880 0.235147700
0.562918300 0.252597420 0.283452190
0.562918300 0.746628340 0.283452190
0.812918300 0.752597420 0.283452190
0.812918300 0.246628340 0.283452190
0.562918300 0.252597420 0.476796110
0.938763510 0.250852640 0.524072190
0.938558830 0.760334540 0.522768250
0.562918300 0.746628340 0.476796110
0.812918300 0.752597420 0.476796110
0.685750670 0.753455050 0.522731950
0.689941380 0.242400640 0.525661250
0.812918300 0.246628340 0.476796110
0.937999600 0.252597420 0.330665520
0.937999600 0.746628340 0.330665520
0.687999600 0.752597420 0.330665520
0.687999600 0.246628340 0.330665520
0.689410700 0.999612880 0.378970010
0.821289160 0.897737750 0.594013220
0.939410700 0.499612880 0.378970010
0.567125610 0.572384650 0.606180230
0.686275990 0.992148830 0.572863810
0.811507200 0.999612880 0.428491630
0.948281190 0.507942370 0.567026740
0.561507200 0.499612880 0.428491630
0.811507200 0.999612880 0.235147700
0.561507200 0.499612880 0.235147700
0.436331940 0.999612880 0.378933690
0.075569580 0.943554920 0.632733890
0.186331940 0.499612880 0.378933690
0.326089630 0.554679050 0.632986750
0.458002610 0.004143950 0.573809580
0.064585960 0.999612880 0.428527950
0.210559160 0.494122900 0.573506720
0.314585960 0.499612880 0.428527950
0.064585960 0.999612880 0.235184030
0.936331940 0.999612880 0.378933690
0.575452720 0.942578090 0.633739980
0.686331940 0.499612880 0.378933690
0.833639020 0.606001670 0.616196440
0.955851090 0.008733760 0.576058650
0.564585960 0.999612880 0.428527950
0.702116970 0.492867250 0.571973070
0.814585960 0.499612880 0.428527950
0.564585960 0.999612880 0.235184030
0.814585960 0.499612880 0.235184030
0.750190350 0.493823190 0.702960380
0.745219210 0.493895840 0.668469910
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 2 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.064005407 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.063988615 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.034997352 0.000000000 0.000000000 1.000000000
Length of vectors
0.064005407 0.063988615 0.034997352
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 2 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.000000 0.063989 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 2 k-points in BZ NKDIM = 2 number of bands NBANDS= 290
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 448000
max r-space proj IRMAX = 2068 max aug-charges IRDMAX= 4518
dimension x,y,z NGX = 80 NGY = 40 NGZ = 140
dimension x,y,z NGXF= 160 NGYF= 80 NGZF= 280
support grid NGXF= 160 NGYF= 80 NGZF= 280
ions per type = 52 19 1 1
NGX,Y,Z is equivalent to a cutoff of 8.51, 8.51, 8.15 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.03, 17.02, 16.29 a.u.
SYSTEM = No title
POSCAR = No title
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. 25.48 12.74 46.60*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 613.6 eV augmentation charge cutoff
NELM = 60; 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 = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 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= -0.558E-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 72.61 19.00 1.00
Ionic Valenz
ZVAL = 4.00 14.00 7.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 1.22 0.72 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 482.0000 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 = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.86E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 47.79 322.47
Fermi-wavevector in a.u.,A,eV,Ry = 0.846354 1.599377 9.746058 0.716315
Thomas-Fermi vector in A = 1.961688
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
--------------------------------------------------------------------------------------------------------
Static calculation
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 49
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 : 3488.31
direct lattice vectors reciprocal lattice vectors
15.623680000 0.000000000 0.000000000 0.064005407 0.000000000 0.000000000
0.000000000 7.813890000 0.000000000 0.000000000 0.127977230 0.000000000
0.000000000 0.000000000 28.573590000 0.000000000 0.000000000 0.034997352
length of vectors
15.623680000 7.813890000 28.573590000 0.064005407 0.127977230 0.034997352
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.500
0.00000000 0.06398862 0.00000000 0.500
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.500
0.00000000 0.50000000 0.00000000 0.500
position of ions in fractional coordinates (direct lattice)
0.06291830 0.25259742 0.28345219
0.06291830 0.74662834 0.28345219
0.31291830 0.75259742 0.28345219
0.31291830 0.24662834 0.28345219
0.06291830 0.25259742 0.47679611
0.43863068 0.25445348 0.52400706
0.43737250 0.74974958 0.52271829
0.06291830 0.74662834 0.47679611
0.31291830 0.75259742 0.47679611
0.18687932 0.75051594 0.52272984
0.18844534 0.24524850 0.52366935
0.31291830 0.24662834 0.47679611
0.43799960 0.25259742 0.33066552
0.43799960 0.74662834 0.33066552
0.18799960 0.75259742 0.33066552
0.18799960 0.24662834 0.33066552
0.18941070 0.99961288 0.37897001
0.31906868 0.91542026 0.60267673
0.43941070 0.49961288 0.37897001
0.07257232 0.58302384 0.60390163
0.18783327 0.99470400 0.57150430
0.31150720 0.99961288 0.42849163
0.43780989 0.50451352 0.57168144
0.06150720 0.49961288 0.42849163
0.31150720 0.99961288 0.23514770
0.06150720 0.49961288 0.23514770
0.56291830 0.25259742 0.28345219
0.56291830 0.74662834 0.28345219
0.81291830 0.75259742 0.28345219
0.81291830 0.24662834 0.28345219
0.56291830 0.25259742 0.47679611
0.93876351 0.25085264 0.52407219
0.93855883 0.76033454 0.52276825
0.56291830 0.74662834 0.47679611
0.81291830 0.75259742 0.47679611
0.68575067 0.75345505 0.52273195
0.68994138 0.24240064 0.52566125
0.81291830 0.24662834 0.47679611
0.93799960 0.25259742 0.33066552
0.93799960 0.74662834 0.33066552
0.68799960 0.75259742 0.33066552
0.68799960 0.24662834 0.33066552
0.68941070 0.99961288 0.37897001
0.82128916 0.89773775 0.59401322
0.93941070 0.49961288 0.37897001
0.56712561 0.57238465 0.60618023
0.68627599 0.99214883 0.57286381
0.81150720 0.99961288 0.42849163
0.94828119 0.50794237 0.56702674
0.56150720 0.49961288 0.42849163
0.81150720 0.99961288 0.23514770
0.56150720 0.49961288 0.23514770
0.43633194 0.99961288 0.37893369
0.07556958 0.94355492 0.63273389
0.18633194 0.49961288 0.37893369
0.32608963 0.55467905 0.63298675
0.45800261 0.00414395 0.57380958
0.06458596 0.99961288 0.42852795
0.21055916 0.49412290 0.57350672
0.31458596 0.49961288 0.42852795
0.06458596 0.99961288 0.23518403
0.93633194 0.99961288 0.37893369
0.57545272 0.94257809 0.63373998
0.68633194 0.49961288 0.37893369
0.83363902 0.60600167 0.61619644
0.95585109 0.00873376 0.57605865
0.56458596 0.99961288 0.42852795
0.70211697 0.49286725 0.57197307
0.81458596 0.49961288 0.42852795
0.56458596 0.99961288 0.23518403
0.81458596 0.49961288 0.23518403
0.75019035 0.49382319 0.70296038
0.74521921 0.49389584 0.66846991
position of ions in cartesian coordinates (Angst):
0.98301539 1.97376845 8.09924666
0.98301539 5.83407172 8.09924666
4.88893539 5.88071345 8.09924666
4.88893539 1.92712672 8.09924666
0.98301539 1.97376845 13.62377656
6.85302538 1.98827150 14.97276289
6.83336798 5.85846075 14.93593810
0.98301539 5.83407172 13.62377656
4.88893539 5.88071345 13.62377656
2.91974269 5.86444900 14.93626813
2.94420969 1.91634480 14.96311330
4.88893539 1.92712672 13.62377656
6.84316559 1.97376845 9.44830100
6.84316559 5.83407172 9.44830100
2.93724559 5.88071345 9.44830100
2.93724559 1.92712672 9.44830100
2.95929217 7.81086509 10.82853369
4.98502695 7.15299322 17.22063779
6.86521217 3.90392009 10.82853369
1.13384670 4.55568415 17.25563758
2.93464690 7.77250764 16.32992955
4.86688881 7.81086509 12.24354415
6.84020162 3.94221315 16.33499108
0.96096881 3.90392009 12.24354415
4.86688881 7.81086509 6.71901397
0.96096881 3.90392009 6.71901397
8.79485539 1.97376845 8.09924666
8.79485539 5.83407172 8.09924666
12.70077539 5.88071345 8.09924666
12.70077539 1.92712672 8.09924666
8.79485539 1.97376845 13.62377656
14.66694068 1.96013494 14.97462389
14.66374282 5.94117046 14.93736564
8.79485539 5.83407172 13.62377656
12.70077539 5.88071345 13.62377656
10.71394903 5.88741488 14.93632842
10.77942334 1.89409194 15.02002904
12.70077539 1.92712672 13.62377656
14.65500559 1.97376845 9.44830100
14.65500559 5.83407172 9.44830100
10.74908559 5.88071345 9.44830100
10.74908559 1.92712672 9.44830100
10.77113217 7.81086509 10.82853369
12.83155902 7.01482403 16.97309020
14.67705217 3.90392009 10.82853369
8.86058905 4.47255069 17.32074536
10.72215646 7.75254182 16.36877563
12.67872881 7.81086509 12.24354415
14.81564186 3.96900581 16.20198959
8.77280881 3.90392009 12.24354415
12.67872881 7.81086509 6.71901397
8.77280881 3.90392009 6.71901397
6.81711060 7.81086509 10.82749590
1.18067494 7.37283435 18.07947875
2.91119060 3.90392009 10.82749590
5.09472003 4.33420108 18.08670387
7.15568622 0.03238037 16.39579968
1.00907037 7.81086509 12.24458195
3.28970894 3.86102199 16.38714588
4.91499037 3.90392009 12.24458195
1.00907037 7.81086509 6.72005205
14.62895060 7.81086509 10.82749590
8.99068915 7.36520151 18.10822636
10.72303060 3.90392009 10.82749590
13.02450928 4.73523039 17.60694444
14.93391156 0.06824464 16.46006368
8.82091037 7.81086509 12.24458195
10.96965086 3.85121048 16.34332399
12.72683037 3.90392009 12.24458195
8.82091037 7.81086509 6.72005205
12.72683037 3.90392009 6.72005205
11.72073397 3.85868009 20.08610168
11.64306647 3.85924777 19.10058514
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 63367
k-point 2 : 0.0000 0.5000 0.0000 plane waves: 63246
maximum and minimum number of plane-waves per node : 63367 63246
maximum number of plane-waves: 63367
maximum index in each direction:
IXMAX= 25 IYMAX= 12 IZMAX= 46
IXMIN= -25 IYMIN= -13 IZMIN= -46
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 108 to avoid them
WARNING: aliasing errors must be expected set NGY to 54 to avoid them
WARNING: aliasing errors must be expected set NGZ to 192 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 550805. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12056. kBytes
fftplans : 62293. kBytes
grid : 147712. kBytes
one-center: 1135. kBytes
wavefun : 297609. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 51 NGY = 25 NGZ = 93
(NGX =160 NGY = 80 NGZ =280)
gives a total of 118575 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 482.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1965
Maximum index for augmentation-charges 2104 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.117
Maximum number of real-space cells 3x 5x 2
Maximum number of reciprocal cells 3x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1248
total energy-change (2. order) : 0.4380741E+04 (-0.1699062E+05)
number of electron 482.0000000 magnetization
augmentation part 482.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 338.97673259
Ewald energy TEWEN = 96023.44326398
-Hartree energ DENC = -138946.64330096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 928.38601405
PAW double counting = 40019.48025824 -47374.03589819
entropy T*S EENTRO = -0.03224255
eigenvalues EBANDS = -1968.41686500
atomic energy EATOM = 55359.58266434
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4380.74062650 eV
energy without entropy = 4380.77286905 energy(sigma->0) = 4380.75137402
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1336
total energy-change (2. order) :-0.3983795E+04 (-0.3852312E+04)
number of electron 482.0000000 magnetization
augmentation part 482.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 338.97673259
Ewald energy TEWEN = 96023.44326398
-Hartree energ DENC = -138946.64330096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 928.38601405
PAW double counting = 40019.48025824 -47374.03589819
entropy T*S EENTRO = 0.00500055
eigenvalues EBANDS = -5952.24861632
atomic energy EATOM = 55359.58266434
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 396.94611828 eV
energy without entropy = 396.94111773 energy(sigma->0) = 396.94445143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1526
total energy-change (2. order) :-0.6920901E+03 (-0.6651991E+03)
number of electron 482.0000000 magnetization
augmentation part 482.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 338.97673259
Ewald energy TEWEN = 96023.44326398
-Hartree energ DENC = -138946.64330096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 928.38601405
PAW double counting = 40019.48025824 -47374.03589819
entropy T*S EENTRO = -0.00063073
eigenvalues EBANDS = -6644.33310584
atomic energy EATOM = 55359.58266434
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -295.14400251 eV
energy without entropy = -295.14337178 energy(sigma->0) = -295.14379227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1328
total energy-change (2. order) :-0.5834903E+02 (-0.5640513E+02)
number of electron 482.0000000 magnetization
augmentation part 482.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 338.97673259
Ewald energy TEWEN = 96023.44326398
-Hartree energ DENC = -138946.64330096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 928.38601405
PAW double counting = 40019.48025824 -47374.03589819
entropy T*S EENTRO = 0.01525443
eigenvalues EBANDS = -6702.69801967
atomic energy EATOM = 55359.58266434
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -353.49303119 eV
energy without entropy = -353.50828562 energy(sigma->0) = -353.49811600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1712
total energy-change (2. order) :-0.3416743E+01 (-0.3392374E+01)
number of electron 481.9999636 magnetization
augmentation part 148.6217539 magnetization
Broyden mixing:
rms(total) = 0.25403E+01 rms(broyden)= 0.25395E+01
rms(prec ) = 0.26206E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 338.97673259
Ewald energy TEWEN = 96023.44326398
-Hartree energ DENC = -138946.64330096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 928.38601405
PAW double counting = 40019.48025824 -47374.03589819
entropy T*S EENTRO = 0.01345113
eigenvalues EBANDS = -6706.11295895
atomic energy EATOM = 55359.58266434
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -356.90977377 eV
energy without entropy = -356.92322490 energy(sigma->0) = -356.91425748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) : 0.6600849E+01 (-0.1119470E+01)
number of electron 481.9999635 magnetization
augmentation part 148.8664010 magnetization
Broyden mixing:
rms(total) = 0.14838E+01 rms(broyden)= 0.14838E+01
rms(prec ) = 0.15225E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0482
2.0482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 338.97673259
Ewald energy TEWEN = 96023.44326398
-Hartree energ DENC = -139129.56025971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 933.46722168
PAW double counting = 47265.93169603 -54636.25989965
entropy T*S EENTRO = -0.12591407
eigenvalues EBANDS = -6505.76443023
atomic energy EATOM = 55359.58266434
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -350.30892504 eV
energy without entropy = -350.18301097 energy(sigma->0) = -350.26695368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) : 0.1847593E-01 (-0.1092966E+01)
number of electron 481.9999638 magnetization
augmentation part 148.9477718 magnetization
Broyden mixing:
rms(total) = 0.66920E+00 rms(broyden)= 0.66915E+00
rms(prec ) = 0.87641E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4753
0.6462 2.3043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 338.97673259
Ewald energy TEWEN = 96023.44326398
-Hartree energ DENC = -139186.92074736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 939.24167491
PAW double counting = 57897.44495134 -65287.29318532
entropy T*S EENTRO = 0.04913021
eigenvalues EBANDS = -6434.81493380
atomic energy EATOM = 55359.58266434
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -350.29044911 eV
energy without entropy = -350.33957932 energy(sigma->0) = -350.30682585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) : 0.1239713E+01 (-0.8590286E+00)
number of electron 481.9999638 magnetization
augmentation part 148.9996372 magnetization
Broyden mixing:
rms(total) = 0.34497E+00 rms(broyden)= 0.34494E+00
rms(prec ) = 0.44329E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2614
2.4340 0.9237 0.4267
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 338.97673259
Ewald energy TEWEN = 96023.44326398
-Hartree energ DENC = -139228.26467850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 940.65120834
PAW double counting = 60643.29889496 -68041.74767301
entropy T*S EENTRO = -0.05948100
eigenvalues EBANDS = -6384.93166788
atomic energy EATOM = 55359.58266434
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -349.05073618 eV
energy without entropy = -348.99125518 energy(sigma->0) = -349.03090918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1432
total energy-change (2. order) : 0.2683340E+00 (-0.2656454E+00)
number of electron 481.9999637 magnetization
augmentation part 149.0092009 magnetization
Broyden mixing:
rms(total) = 0.16789E+00 rms(broyden)= 0.16786E+00
rms(prec ) = 0.21330E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1394
2.4530 1.0247 0.6871 0.3929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 338.97673259
Ewald energy TEWEN = 96023.44326398
-Hartree energ DENC = -139239.60872286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 941.38602039
PAW double counting = 61914.39200625 -69317.18112616
entropy T*S EENTRO = -0.10391751
eigenvalues EBANDS = -6369.66932322
atomic energy EATOM = 55359.58266434
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -348.78240219 eV
energy without entropy = -348.67848468 energy(sigma->0) = -348.74776302
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1320
total energy-change (2. order) : 0.4115439E-01 (-0.8062072E-01)
number of electron 481.9999639 magnetization
augmentation part 149.0107336 magnetization
Broyden mixing:
rms(total) = 0.10775E+00 rms(broyden)= 0.10774E+00
rms(prec ) = 0.14811E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0977
2.4090 1.1028 1.1028 0.4832 0.3910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 338.97673259
Ewald energy TEWEN = 96023.44326398
-Hartree energ DENC = -139255.88301952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 941.59207648
PAW double counting = 62110.87635325 -69515.39138484
entropy T*S EENTRO = -0.06505258
eigenvalues EBANDS = -6351.87288151
atomic energy EATOM = 55359.58266434
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -348.74124780 eV
energy without entropy = -348.67619522 energy(sigma->0) = -348.71956361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) : 0.3489188E-02 (-0.3769316E-01)
number of electron 481.9999637 magnetization
augmentation part 149.0041700 magnetization
Broyden mixing:
rms(total) = 0.87794E-01 rms(broyden)= 0.87786E-01
rms(prec ) = 0.12284E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0360
2.3405 1.3020 1.3020 0.5685 0.3821 0.3206
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 338.97673259
Ewald energy TEWEN = 96023.44326398
-Hartree energ DENC = -139256.72940541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 941.67226717
PAW double counting = 62030.76021526 -69435.45622763
entropy T*S EENTRO = -0.09217298
eigenvalues EBANDS = -6350.89509593
atomic energy EATOM = 55359.58266434
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -348.73775862 eV
energy without entropy = -348.64558564 energy(sigma->0) = -348.70703429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) : 0.1616235E-01 (-0.1615484E-01)
number of electron 481.9999638 magnetization
augmentation part 148.9971724 magnetization
Broyden mixing:
rms(total) = 0.52587E-01 rms(broyden)= 0.52582E-01
rms(prec ) = 0.60822E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0573
2.1110 2.1110 1.1603 0.8260 0.5328 0.3739 0.2858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 338.97673259
Ewald energy TEWEN = 96023.44326398
-Hartree energ DENC = -139266.19565752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 941.74317493
PAW double counting = 61900.49297329 -69304.91365598
entropy T*S EENTRO = -0.09154173
eigenvalues EBANDS = -6341.75955017
atomic energy EATOM = 55359.58266434
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -348.72159627 eV
energy without entropy = -348.63005454 energy(sigma->0) = -348.69108236
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1336
total energy-change (2. order) :-0.3752496E-02 (-0.5198243E-02)
number of electron 481.9999638 magnetization
augmentation part 148.9922004 magnetization
Broyden mixing:
rms(total) = 0.40367E-01 rms(broyden)= 0.40365E-01
rms(prec ) = 0.47207E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0344
2.2565 2.2565 1.0384 1.0384 0.5583 0.4730 0.3694 0.2844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 338.97673259
Ewald energy TEWEN = 96023.44326398
-Hartree energ DENC = -139272.49508160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 941.80233819
PAW double counting = 61748.17073581 -69151.93657234
entropy T*S EENTRO = -0.09495268
eigenvalues EBANDS = -6336.17447706
atomic energy EATOM = 55359.58266434
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -348.72534877 eV
energy without entropy = -348.63039609 energy(sigma->0) = -348.69369787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1464
total energy-change (2. order) :-0.8998849E-03 (-0.1950326E-02)
number of electron 481.9999638 magnetization
augmentation part 148.9910390 magnetization
Broyden mixing:
rms(total) = 0.30988E-01 rms(broyden)= 0.30987E-01
rms(prec ) = 0.35271E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0331
2.3049 2.3049 1.1607 1.1607 0.7804 0.5475 0.3946 0.3586 0.2858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 338.97673259
Ewald energy TEWEN = 96023.44326398
-Hartree energ DENC = -139275.88467616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 941.83471609
PAW double counting = 61659.64626976 -69063.04363853
entropy T*S EENTRO = -0.09229722
eigenvalues EBANDS = -6333.18928349
atomic energy EATOM = 55359.58266434
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -348.72624865 eV
energy without entropy = -348.63395143 energy(sigma->0) = -348.69548291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1336
total energy-change (2. order) :-0.5167643E-03 (-0.7042318E-03)
number of electron 481.9999638 magnetization
augmentation part 148.9932539 magnetization
Broyden mixing:
rms(total) = 0.20930E-01 rms(broyden)= 0.20930E-01
rms(prec ) = 0.23531E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1380
2.5632 2.5632 2.0256 1.0591 1.0591 0.5954 0.5304 0.3727 0.2816 0.3299
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 338.97673259
Ewald energy TEWEN = 96023.44326398
-Hartree energ DENC = -139278.18969362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 941.86977505
PAW double counting = 61590.23316732 -68993.41203753
entropy T*S EENTRO = -0.09448407
eigenvalues EBANDS = -6331.13615348
atomic energy EATOM = 55359.58266434
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -348.72676542 eV
energy without entropy = -348.63228135 energy(sigma->0) = -348.69527073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1272
total energy-change (2. order) :-0.1608111E-02 (-0.3914289E-03)
number of electron 481.9999638 magnetization
augmentation part 148.9954892 magnetization
Broyden mixing:
rms(total) = 0.70772E-02 rms(broyden)= 0.70767E-02
rms(prec ) = 0.90260E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1340
2.6290 2.6290 1.8104 1.1155 1.1155 1.0955 0.5876 0.5147 0.3726 0.2822
0.3221
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 338.97673259
Ewald energy TEWEN = 96023.44326398
-Hartree energ DENC = -139284.06463802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 941.96458431
PAW double counting = 61489.99837504 -68892.92289295
entropy T*S EENTRO = -0.09339501
eigenvalues EBANDS = -6325.61306781
atomic energy EATOM = 55359.58266434
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -348.72837353 eV
energy without entropy = -348.63497851 energy(sigma->0) = -348.69724186
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1320
total energy-change (2. order) :-0.7056139E-03 (-0.1081580E-03)
number of electron 481.9999638 magnetization
augmentation part 148.9948608 magnetization
Broyden mixing:
rms(total) = 0.39596E-02 rms(broyden)= 0.39587E-02
rms(prec ) = 0.53364E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1126
2.6737 2.6737 1.6007 1.6007 1.0372 1.0372 0.6133 0.6133 0.5245 0.3727
0.2824 0.3218
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 338.97673259
Ewald energy TEWEN = 96023.44326398
-Hartree energ DENC = -139287.71755172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 942.01289452
PAW double counting = 61492.58940273 -68895.66884636
entropy T*S EENTRO = -0.09333664
eigenvalues EBANDS = -6321.85430259
atomic energy EATOM = 55359.58266434
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -348.72907914 eV
energy without entropy = -348.63574250 energy(sigma->0) = -348.69796693
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1312
total energy-change (2. order) :-0.5003256E-03 (-0.2681319E-04)
number of electron 481.9999638 magnetization
augmentation part 148.9946076 magnetization
Broyden mixing:
rms(total) = 0.31745E-02 rms(broyden)= 0.31742E-02
rms(prec ) = 0.42423E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1354
3.1358 2.4716 1.7124 1.7124 1.0369 1.0369 0.7954 0.7954 0.5571 0.5290
0.3726 0.2824 0.3221
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 338.97673259
Ewald energy TEWEN = 96023.44326398
-Hartree energ DENC = -139289.17527001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 942.02976494
PAW double counting = 61492.46579227 -68895.61671315
entropy T*S EENTRO = -0.09381831
eigenvalues EBANDS = -6320.34199611
atomic energy EATOM = 55359.58266434
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -348.72957947 eV
energy without entropy = -348.63576116 energy(sigma->0) = -348.69830670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) :-0.8518285E-03 (-0.1336678E-04)
number of electron 481.9999638 magnetization
augmentation part 148.9953992 magnetization
Broyden mixing:
rms(total) = 0.17289E-02 rms(broyden)= 0.17287E-02
rms(prec ) = 0.26416E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1934
3.3737 2.3845 2.3845 1.3984 1.3984 1.0495 1.0495 0.8567 0.7535 0.5412
0.5412 0.3726 0.2824 0.3220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 338.97673259
Ewald energy TEWEN = 96023.44326398
-Hartree energ DENC = -139291.29431048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 942.04544401
PAW double counting = 61477.90008402 -68881.05557214
entropy T*S EENTRO = -0.09347825
eigenvalues EBANDS = -6318.23525935
atomic energy EATOM = 55359.58266434
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -348.73043130 eV
energy without entropy = -348.63695304 energy(sigma->0) = -348.69927188
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1008
total energy-change (2. order) :-0.7676266E-03 (-0.6085446E-05)
number of electron 481.9999638 magnetization
augmentation part 148.9959697 magnetization
Broyden mixing:
rms(total) = 0.12839E-02 rms(broyden)= 0.12838E-02
rms(prec ) = 0.18622E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2343
3.7034 2.5511 2.5511 1.5559 1.5559 0.9697 0.9697 0.9321 0.9321 0.7338
0.5415 0.5415 0.3726 0.2824 0.3220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 338.97673259
Ewald energy TEWEN = 96023.44326398
-Hartree energ DENC = -139292.80045534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 942.05208008
PAW double counting = 61478.21162166 -68881.34171200
entropy T*S EENTRO = -0.09349673
eigenvalues EBANDS = -6316.76189750
atomic energy EATOM = 55359.58266434
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -348.73119892 eV
energy without entropy = -348.63770219 energy(sigma->0) = -348.70003334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) :-0.5756171E-03 (-0.3843685E-05)
number of electron 481.9999638 magnetization
augmentation part 148.9961545 magnetization
Broyden mixing:
rms(total) = 0.94350E-03 rms(broyden)= 0.94341E-03
rms(prec ) = 0.12925E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3027
4.4022 2.5929 2.3060 2.3060 1.3585 1.3585 1.0332 1.0332 0.9601 0.7508
0.6835 0.5423 0.5397 0.3726 0.2824 0.3220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 338.97673259
Ewald energy TEWEN = 96023.44326398
-Hartree energ DENC = -139293.87853153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 942.05485923
PAW double counting = 61478.96902060 -68882.07586035
entropy T*S EENTRO = -0.09356662
eigenvalues EBANDS = -6315.71035677
atomic energy EATOM = 55359.58266434
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -348.73177454 eV
energy without entropy = -348.63820792 energy(sigma->0) = -348.70058567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.4915581E-03 (-0.4297147E-05)
number of electron 481.9999638 magnetization
augmentation part 148.9962259 magnetization
Broyden mixing:
rms(total) = 0.57283E-03 rms(broyden)= 0.57272E-03
rms(prec ) = 0.74669E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3773
5.1112 2.6958 2.6958 2.6359 1.5304 1.5304 1.0173 1.0173 0.8382 0.8382
0.8171 0.2824 0.3220 0.3726 0.5408 0.5408 0.6286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 338.97673259
Ewald energy TEWEN = 96023.44326398
-Hartree energ DENC = -139294.88840030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 942.05652469
PAW double counting = 61479.44276390 -68882.54225831
entropy T*S EENTRO = -0.09359154
eigenvalues EBANDS = -6314.70996545
atomic energy EATOM = 55359.58266434
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -348.73226610 eV
energy without entropy = -348.63867456 energy(sigma->0) = -348.70106892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.2289061E-03 (-0.1516807E-05)
number of electron 481.9999638 magnetization
augmentation part 148.9961528 magnetization
Broyden mixing:
rms(total) = 0.35520E-03 rms(broyden)= 0.35510E-03
rms(prec ) = 0.46199E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4145
5.9862 3.0084 2.4490 2.1559 1.6469 1.6469 1.0289 1.0289 1.1069 1.1069
0.8603 0.2824 0.3220 0.3726 0.7656 0.5363 0.5469 0.6107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 338.97673259
Ewald energy TEWEN = 96023.44326398
-Hartree energ DENC = -139295.28003533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 942.05584760
PAW double counting = 61481.74125162 -68884.85151011
entropy T*S EENTRO = -0.09363832
eigenvalues EBANDS = -6314.30707137
atomic energy EATOM = 55359.58266434
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -348.73249500 eV
energy without entropy = -348.63885669 energy(sigma->0) = -348.70128223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) :-0.8835344E-04 (-0.5264497E-06)
number of electron 481.9999638 magnetization
augmentation part 148.9962122 magnetization
Broyden mixing:
rms(total) = 0.22178E-03 rms(broyden)= 0.22172E-03
rms(prec ) = 0.30333E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4404
6.3958 3.0090 2.3950 2.2832 2.2832 1.4343 1.4343 1.0513 1.0513 0.9216
0.9216 0.2824 0.3220 0.3726 0.7592 0.7592 0.5346 0.5505 0.6058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 338.97673259
Ewald energy TEWEN = 96023.44326398
-Hartree energ DENC = -139295.47390221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 942.05588131
PAW double counting = 61481.56493544 -68884.67698458
entropy T*S EENTRO = -0.09352984
eigenvalues EBANDS = -6314.11164438
atomic energy EATOM = 55359.58266434
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -348.73258336 eV
energy without entropy = -348.63905351 energy(sigma->0) = -348.70140674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.4374220E-04 (-0.1705041E-06)
number of electron 481.9999638 magnetization
augmentation part 148.9962206 magnetization
Broyden mixing:
rms(total) = 0.12825E-03 rms(broyden)= 0.12823E-03
rms(prec ) = 0.19681E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4974
7.0114 3.0677 2.7754 2.5784 2.2307 1.5749 1.5749 1.0486 1.0486 1.0141
0.9653 0.9653 0.2824 0.3220 0.3726 0.7125 0.7125 0.5344 0.5511 0.6047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 338.97673259
Ewald energy TEWEN = 96023.44326398
-Hartree energ DENC = -139295.54368165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 942.05585983
PAW double counting = 61480.53645478 -68883.64704585
entropy T*S EENTRO = -0.09359026
eigenvalues EBANDS = -6314.04328486
atomic energy EATOM = 55359.58266434
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -348.73262710 eV
energy without entropy = -348.63903684 energy(sigma->0) = -348.70143035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.5192246E-04 (-0.2983372E-06)
number of electron 481.9999638 magnetization
augmentation part 148.9962070 magnetization
Broyden mixing:
rms(total) = 0.10357E-03 rms(broyden)= 0.10356E-03
rms(prec ) = 0.13940E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5152
7.3114 3.6740 2.6767 2.1231 2.1231 2.1015 1.4407 1.4407 1.0468 1.0468
0.9642 0.9642 0.8538 0.2824 0.3220 0.3726 0.6925 0.6925 0.5345 0.5508
0.6059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 338.97673259
Ewald energy TEWEN = 96023.44326398
-Hartree energ DENC = -139295.60422739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 942.05552786
PAW double counting = 61480.28026676 -68883.38914758
entropy T*S EENTRO = -0.09357995
eigenvalues EBANDS = -6313.98417963
atomic energy EATOM = 55359.58266434
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -348.73267902 eV
energy without entropy = -348.63909907 energy(sigma->0) = -348.70148570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.1984047E-04 (-0.9308226E-07)
number of electron 481.9999638 magnetization
augmentation part 148.9961856 magnetization
Broyden mixing:
rms(total) = 0.71332E-04 rms(broyden)= 0.71321E-04
rms(prec ) = 0.94159E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5575
7.5229 3.8754 2.7246 2.7246 2.7111 1.6145 1.6145 1.3180 1.3180 1.0558
1.0558 0.9108 0.9108 0.8733 0.2824 0.3220 0.3726 0.6850 0.6850 0.5345
0.5507 0.6020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 338.97673259
Ewald energy TEWEN = 96023.44326398
-Hartree energ DENC = -139295.61772359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 942.05538984
PAW double counting = 61480.84411345 -68883.95475293
entropy T*S EENTRO = -0.09357845
eigenvalues EBANDS = -6313.96880809
atomic energy EATOM = 55359.58266434
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -348.73269886 eV
energy without entropy = -348.63912042 energy(sigma->0) = -348.70150605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.1935921E-04 (-0.8379423E-07)
number of electron 481.9999638 magnetization
augmentation part 148.9961877 magnetization
Broyden mixing:
rms(total) = 0.41635E-04 rms(broyden)= 0.41619E-04
rms(prec ) = 0.55487E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5963
7.7703 4.6411 3.0501 2.4420 2.4420 1.8994 1.8994 1.3676 1.3676 1.0466
1.0466 0.9901 0.9392 0.9392 0.2824 0.3220 0.3726 0.8543 0.5345 0.5507
0.6934 0.6630 0.6020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 338.97673259
Ewald energy TEWEN = 96023.44326398
-Hartree energ DENC = -139295.63095376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 942.05547194
PAW double counting = 61480.47539054 -68883.58602373
entropy T*S EENTRO = -0.09356875
eigenvalues EBANDS = -6313.95569536
atomic energy EATOM = 55359.58266434
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -348.73271822 eV
energy without entropy = -348.63914947 energy(sigma->0) = -348.70152864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.7502407E-05 (-0.3737316E-07)
number of electron 481.9999638 magnetization
augmentation part 148.9961877 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 338.97673259
Ewald energy TEWEN = 96023.44326398
-Hartree energ DENC = -139295.63493502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 942.05542442
PAW double counting = 61480.40927182 -68883.51962752
entropy T*S EENTRO = -0.09357068
eigenvalues EBANDS = -6313.95194965
atomic energy EATOM = 55359.58266434
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -348.73272572 eV
energy without entropy = -348.63915505 energy(sigma->0) = -348.70153550
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.9911 0.7167 0.5201
(the norm of the test charge is 1.0000)
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51 -89.6634 52 -89.8467 53 -79.4217 54 -79.3137 55 -79.3725
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66 -79.4677 67 -79.4026 68 -79.5705 69 -79.4237 70 -79.2232
71 -79.2327 72 -80.7104 73 -40.6453
E-fermi : -0.6841 XC(G=0): -4.7441 alpha+bet : -4.8861
k-point 1 : 0.0000 0.0000 0.0000
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286 2.1661 -0.00000
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288 2.2414 -0.00000
289 2.2943 -0.00000
290 2.3150 -0.00000
k-point 2 : 0.0000 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
19.147 26.718 -0.001 0.001 -0.001 -0.002 0.003 -0.001
26.718 37.287 -0.002 0.002 -0.001 -0.003 0.004 -0.001
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total augmentation occupancy for first ion, spin component: 1
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0.001 -0.001 0.008 0.001 -0.657 -0.002 -0.001 0.156
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 338.97673 338.97673 338.97673
Ewald 113195.04556111874.82710************ 203.13133 -126.07840 1271.39225
Hartree125830.89278124595.98198************ 166.65316 -107.36084 1086.32178
E(xc) -2253.28692 -2252.25702 -2252.11399 0.06975 -0.14286 -0.39748
Local ************************234534.87380 -368.30597 231.39812 -2357.27107
n-local 2529.19293 2542.39089 2489.54194 -0.49472 1.52801 3.98424
augment 2095.90502 2095.10641 2099.34420 -0.10456 -0.49363 -1.40026
Kinetic 2968.32662 2990.29956 2961.46738 -0.77436 0.97163 -3.96079
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.2086284 -7.4155009 -5.7012691 0.1746373 -0.1779668 -1.3313363
in kB -3.3109131 -3.4059294 -2.6185851 0.0802107 -0.0817399 -0.6114809
external PRESSURE = -3.1118092 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3488.31
direct lattice vectors reciprocal lattice vectors
15.623680000 0.000000000 0.000000000 0.064005407 0.000000000 0.000000000
0.000000000 7.813890000 0.000000000 0.000000000 0.127977230 0.000000000
0.000000000 0.000000000 28.573590000 0.000000000 0.000000000 0.034997352
length of vectors
15.623680000 7.813890000 28.573590000 0.064005407 0.127977230 0.034997352
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.350E+02 -.674E+02 0.509E+03 0.351E+02 0.677E+02 -.510E+03 0.460E-01 -.183E+00 0.772E+00 -.418E-04 0.106E-03 -.135E-04
-.350E+02 0.674E+02 0.510E+03 0.351E+02 -.677E+02 -.510E+03 0.329E-01 0.152E+00 0.728E+00 -.442E-04 -.107E-03 -.130E-04
-.558E+00 0.398E+02 0.581E+03 0.574E+00 -.374E+02 -.580E+03 0.424E-01 -.192E+01 -.842E+00 -.586E-05 -.733E-04 -.709E-06
-.551E+00 -.399E+02 0.581E+03 0.576E+00 0.374E+02 -.580E+03 0.468E-01 0.200E+01 -.809E+00 -.369E-05 0.745E-04 -.195E-05
-.106E+02 -.613E+02 -.150E+03 0.104E+02 0.618E+02 0.150E+03 0.250E+00 -.333E+00 -.170E+00 -.342E-04 -.152E-04 0.334E-04
0.156E+02 -.520E+02 -.241E+03 -.151E+02 0.524E+02 0.241E+03 -.429E+00 -.476E+00 0.739E+00 0.841E-05 -.258E-04 0.453E-04
0.143E+02 0.471E+02 -.215E+03 -.139E+02 -.481E+02 0.214E+03 -.331E+00 0.116E+01 0.171E+01 0.118E-05 0.284E-04 0.220E-04
-.119E+02 0.620E+02 -.137E+03 0.113E+02 -.621E+02 0.138E+03 0.649E+00 0.257E+00 -.111E+01 -.297E-04 0.131E-04 0.219E-04
0.162E+01 -.620E+02 -.135E+03 -.143E+01 0.624E+02 0.135E+03 -.331E+00 -.508E+00 -.394E+00 -.275E-04 0.391E-05 0.297E-04
0.148E+01 -.470E+02 -.218E+03 -.130E+01 0.484E+02 0.217E+03 -.178E+00 -.150E+01 0.167E+01 -.262E-04 -.217E-04 0.756E-05
0.464E+01 0.541E+02 -.244E+03 -.416E+01 -.544E+02 0.243E+03 -.382E+00 0.351E+00 0.866E+00 -.386E-04 0.208E-04 0.277E-04
-.356E+00 0.622E+02 -.145E+03 -.616E-01 -.627E+02 0.146E+03 0.489E+00 0.310E+00 -.341E+00 -.307E-04 -.379E-05 0.348E-04
0.295E+02 -.726E+02 0.470E+03 -.294E+02 0.730E+02 -.470E+03 -.103E+00 -.316E+00 -.159E+00 -.122E-04 -.876E-05 0.148E-04
0.295E+02 0.726E+02 0.470E+03 -.295E+02 -.731E+02 -.470E+03 -.797E-01 0.300E+00 -.225E+00 -.995E-05 0.895E-05 0.202E-04
-.313E+02 -.402E+02 0.469E+03 0.312E+02 0.406E+02 -.469E+03 0.924E-01 -.399E+00 -.307E+00 -.154E-04 -.477E-04 0.585E-04
-.313E+02 0.401E+02 0.468E+03 0.312E+02 -.406E+02 -.468E+03 0.957E-01 0.446E+00 -.204E+00 -.119E-04 0.479E-04 0.553E-04
-.711E+02 -.533E+00 0.290E+03 0.715E+02 0.657E+00 -.290E+03 -.142E+00 -.716E-01 0.465E+00 -.420E-04 0.953E-06 0.789E-04
0.585E+02 -.457E+02 -.559E+03 -.587E+02 0.456E+02 0.558E+03 0.682E+00 -.112E+01 0.301E+00 0.121E-04 0.305E-04 0.162E-04
-.393E+02 0.658E+00 0.301E+03 0.396E+02 -.674E+00 -.302E+03 -.300E+00 -.240E-01 0.495E+00 -.917E-05 -.131E-05 0.346E-04
0.390E+02 0.478E+02 -.568E+03 -.388E+02 -.479E+02 0.568E+03 0.614E+00 0.138E+01 0.250E+00 -.212E-04 -.350E-04 0.952E-06
-.543E+02 -.437E+02 -.391E+03 0.550E+02 0.426E+02 0.391E+03 -.723E+00 0.122E+01 -.202E+00 -.320E-04 0.238E-04 0.230E-04
0.577E+02 -.187E+01 0.306E+02 -.581E+02 0.194E+01 -.303E+02 0.302E+00 -.203E-01 -.306E+00 -.177E-04 -.516E-05 0.421E-04
-.403E+02 0.418E+02 -.385E+03 0.410E+02 -.409E+02 0.386E+03 -.753E+00 -.105E+01 -.408E+00 0.187E-04 -.216E-04 0.322E-04
0.447E+02 0.230E+01 0.247E+02 -.451E+02 -.227E+01 -.245E+02 0.307E+00 -.272E-01 -.154E+00 -.597E-05 -.555E-05 0.361E-04
-.401E-01 -.408E-01 0.636E+03 -.188E+00 0.250E-01 -.638E+03 0.438E-01 0.417E-01 0.147E+01 0.372E-04 0.614E-05 0.767E-04
-.514E+02 0.747E-02 0.635E+03 0.512E+02 -.284E-01 -.638E+03 -.407E+00 0.184E-01 0.297E+01 -.133E-04 -.742E-06 0.138E-04
0.372E+02 -.677E+02 0.510E+03 -.374E+02 0.681E+02 -.511E+03 -.105E-01 -.196E+00 0.803E+00 0.315E-04 0.205E-04 -.483E-04
0.372E+02 0.677E+02 0.510E+03 -.374E+02 -.681E+02 -.511E+03 0.119E-01 0.161E+00 0.759E+00 0.349E-04 -.210E-04 -.491E-04
0.839E+00 -.589E+02 0.501E+03 -.886E+00 0.595E+02 -.501E+03 0.345E-01 -.297E+00 0.606E+00 0.171E-04 0.141E-04 -.427E-05
0.849E+00 0.589E+02 0.501E+03 -.888E+00 -.595E+02 -.501E+03 0.307E-01 0.332E+00 0.645E+00 0.162E-04 -.144E-04 -.575E-05
0.751E+01 -.610E+02 -.147E+03 -.840E+01 0.616E+02 0.147E+03 0.109E+01 -.319E+00 0.176E+00 0.323E-04 -.732E-05 0.535E-04
-.311E+00 -.512E+02 -.241E+03 0.841E+00 0.516E+02 0.240E+03 -.590E+00 -.367E+00 0.825E+00 -.145E-04 -.227E-04 0.550E-04
-.122E+02 0.409E+02 -.198E+03 0.130E+02 -.422E+02 0.196E+03 -.102E+01 0.135E+01 0.128E+01 -.331E-04 0.243E-04 0.245E-04
0.128E+02 0.615E+02 -.135E+03 -.123E+02 -.619E+02 0.135E+03 -.844E+00 0.381E+00 -.102E+01 0.289E-04 0.496E-05 0.461E-04
-.182E+00 -.622E+02 -.130E+03 0.225E+00 0.628E+02 0.130E+03 -.204E+00 -.608E+00 -.182E+00 0.299E-04 -.205E-05 0.501E-04
0.188E+02 -.511E+02 -.205E+03 -.191E+02 0.524E+02 0.204E+03 0.401E+00 -.153E+01 0.118E+01 0.580E-04 -.228E-04 0.440E-04
0.111E+02 0.633E+02 -.241E+03 -.107E+02 -.635E+02 0.241E+03 -.512E+00 -.259E-01 0.286E+00 0.480E-04 0.238E-04 0.688E-04
-.206E+01 0.624E+02 -.149E+03 0.165E+01 -.630E+02 0.149E+03 0.445E+00 0.404E+00 -.564E-01 0.341E-04 0.337E-05 0.618E-04
-.146E+02 -.570E+02 0.438E+03 0.143E+02 0.575E+02 -.437E+03 0.201E+00 -.380E+00 -.291E+00 -.164E-05 -.152E-04 0.399E-04
-.146E+02 0.570E+02 0.438E+03 0.143E+02 -.575E+02 -.438E+03 0.214E+00 0.349E+00 -.331E+00 -.447E-05 0.154E-04 0.412E-04
0.124E+02 -.552E+02 0.439E+03 -.120E+02 0.555E+02 -.438E+03 -.376E+00 -.339E+00 -.329E+00 0.297E-04 -.176E-04 0.237E-04
0.123E+02 0.551E+02 0.438E+03 -.119E+02 -.555E+02 -.438E+03 -.358E+00 0.383E+00 -.271E+00 0.250E-04 0.172E-04 0.197E-04
-.489E+02 -.877E+00 0.276E+03 0.493E+02 0.927E+00 -.276E+03 -.332E+00 -.193E-01 0.485E+00 0.391E-04 -.335E-05 0.436E-04
0.674E+02 -.937E+02 -.509E+03 -.675E+02 0.929E+02 0.508E+03 0.349E-02 0.724E+00 0.681E+00 0.343E-04 0.395E-04 -.942E-06
-.687E+02 0.826E+00 0.276E+03 0.692E+02 -.875E+00 -.277E+03 -.352E+00 0.145E-01 0.550E+00 -.626E-07 0.198E-05 0.567E-04
0.740E+02 0.426E+02 -.566E+03 -.749E+02 -.421E+02 0.566E+03 0.132E+01 0.888E+00 0.411E+00 0.571E-04 -.203E-04 -.144E-04
-.403E+02 -.533E+02 -.389E+03 0.404E+02 0.519E+02 0.389E+03 -.108E+00 0.145E+01 -.112E+00 0.624E-04 0.208E-04 0.515E-04
0.569E+02 -.318E+01 0.211E+02 -.573E+02 0.309E+01 -.208E+02 0.260E+00 0.943E-01 -.267E+00 0.598E-04 -.112E-04 0.460E-04
-.716E+02 0.661E+02 -.371E+03 0.732E+02 -.645E+02 0.371E+03 -.169E+01 -.171E+01 0.280E+00 -.276E-04 -.349E-04 0.303E-04
0.699E+02 0.239E+01 0.266E+02 -.703E+02 -.235E+01 -.264E+02 0.354E+00 -.368E-01 -.182E+00 0.504E-04 0.250E-06 0.472E-04
0.149E+01 -.780E-02 0.636E+03 -.158E+01 0.332E-01 -.638E+03 -.413E-01 -.200E-01 0.263E+01 -.154E-04 -.134E-05 0.765E-05
0.566E+02 0.198E-01 0.635E+03 -.566E+02 -.292E-01 -.638E+03 0.467E+00 0.564E-02 0.323E+01 0.223E-04 -.233E-05 -.292E-04
0.246E+03 -.218E+01 0.101E+04 -.247E+03 0.239E+01 -.101E+04 0.563E+00 -.198E+00 0.124E+01 0.307E-04 0.507E-05 0.164E-03
-.206E+03 -.534E+02 -.232E+04 0.207E+03 0.571E+02 0.234E+04 -.456E+00 -.455E+01 -.194E+02 -.332E-03 0.146E-03 0.735E-04
0.135E+03 0.235E+01 0.105E+04 -.135E+03 -.231E+01 -.105E+04 0.372E+00 -.197E-01 0.117E+01 -.987E-04 -.847E-05 0.185E-03
-.133E+03 0.453E+02 -.232E+04 0.133E+03 -.491E+02 0.234E+04 -.950E-01 0.466E+01 -.188E+02 -.168E-03 -.888E-04 0.393E-04
0.177E+03 -.144E+03 -.141E+04 -.172E+03 0.146E+03 0.141E+04 -.469E+01 -.174E+01 -.311E+01 0.256E-04 0.294E-04 0.172E-03
-.238E+03 -.895E+01 0.949E+02 0.239E+03 0.807E+01 -.945E+02 -.310E+00 0.803E+00 -.340E+00 -.230E-03 0.377E-04 0.841E-04
0.137E+03 0.147E+03 -.140E+04 -.132E+03 -.149E+03 0.141E+04 -.511E+01 0.193E+01 -.324E+01 -.214E-03 -.446E-04 0.429E-04
-.196E+03 0.688E+01 0.141E+03 0.196E+03 -.662E+01 -.141E+03 -.426E+00 -.246E+00 -.112E+00 -.251E-03 0.152E-04 0.140E-03
-.119E+03 -.156E+00 0.222E+04 0.119E+03 0.993E-01 -.223E+04 -.451E-01 0.583E-01 0.138E+02 -.180E-03 0.102E-04 0.274E-03
0.166E+03 -.311E+01 0.961E+03 -.166E+03 0.315E+01 -.962E+03 0.490E+00 -.487E-01 0.130E+01 0.707E-05 -.125E-04 0.236E-03
-.903E+02 -.577E+02 -.230E+04 0.897E+02 0.615E+02 0.232E+04 0.408E+00 -.456E+01 -.194E+02 -.357E-04 0.159E-03 0.720E-05
0.236E+03 0.315E+01 0.966E+03 -.236E+03 -.323E+01 -.968E+03 0.714E+00 0.796E-01 0.133E+01 0.216E-03 0.158E-04 0.139E-03
-.230E+03 0.322E+02 -.206E+04 0.231E+03 -.353E+02 0.208E+04 -.154E+01 0.274E+01 -.136E+02 -.578E-04 -.268E-04 -.339E-03
0.880E+02 -.203E+03 -.144E+04 -.829E+02 0.205E+03 0.145E+04 -.490E+01 -.170E+01 -.446E+01 -.312E-03 0.912E-04 0.118E-03
-.158E+03 -.891E+01 0.100E+03 0.158E+03 0.839E+01 -.100E+03 -.362E+00 0.477E+00 -.825E-01 0.866E-06 0.231E-04 0.135E-03
0.187E+03 0.194E+03 -.137E+04 -.186E+03 -.195E+03 0.137E+04 -.142E+01 0.190E+01 -.431E+00 0.885E-04 -.811E-04 0.913E-04
-.201E+03 0.111E+02 0.905E+02 0.201E+03 -.105E+02 -.903E+02 -.482E+00 -.570E+00 -.662E-01 0.150E-04 0.442E-04 0.163E-03
0.101E+03 -.157E+00 0.222E+04 -.100E+03 0.103E+00 -.223E+04 -.650E+00 0.537E-01 0.140E+02 0.151E-03 0.142E-04 -.212E-03
-.917E+01 0.131E+00 0.222E+04 0.979E+01 -.116E+00 -.223E+04 -.464E+00 -.110E-01 0.126E+02 -.185E-06 0.561E-05 0.340E-03
0.237E+02 0.556E+02 -.123E+04 -.194E+02 -.553E+02 0.128E+04 -.470E+01 -.493E+00 -.476E+02 0.425E-04 -.969E-04 -.682E-03
0.218E+02 0.183E+02 -.966E+02 -.222E+02 -.183E+02 0.910E+02 0.651E+00 0.639E-01 0.685E+01 0.730E-05 -.133E-04 -.113E-03
-----------------------------------------------------------------------------------------------
0.244E+02 0.934E+00 0.598E+02 -.348E-12 0.139E-12 -.166E-11 -.245E+02 -.988E+00 -.597E+02 -.108E-02 0.207E-03 0.242E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.98302 1.97377 8.09925 0.146338 0.161073 0.145051
0.98302 5.83407 8.09925 0.143226 -0.189135 0.136978
4.88894 5.88071 8.09925 0.060497 0.415950 0.399784
4.88894 1.92713 8.09925 0.073669 -0.432167 0.402559
0.98302 1.97377 13.62378 0.098943 0.172930 -0.012296
6.85303 1.98827 14.97276 0.033079 -0.014693 0.161606
6.83337 5.85846 14.93594 0.043625 0.085010 0.295050
0.98302 5.83407 13.62378 0.031147 0.141640 -0.574666
4.88894 5.88071 13.62378 -0.140367 -0.086012 -0.309718
2.91974 5.86445 14.93627 0.004720 -0.128087 0.297422
2.94421 1.91634 14.96311 0.103187 -0.043956 0.222257
4.88894 1.92713 13.62378 0.072612 -0.192749 -0.013525
6.84317 1.97377 9.44830 -0.056207 0.173992 -0.134340
6.84317 5.83407 9.44830 -0.015591 -0.181739 -0.127241
2.93725 5.88071 9.44830 -0.000853 -0.030199 -0.142346
2.93725 1.92713 9.44830 0.003485 -0.015324 -0.139731
2.95929 7.81087 10.82853 0.241782 0.053559 -0.033609
4.98503 7.15299 17.22064 0.488326 -1.230196 -0.144139
6.86521 3.90392 10.82853 0.080940 -0.038816 0.055948
1.13385 4.55568 17.25564 0.812442 1.210175 -0.028379
2.93465 7.77251 16.32993 0.033571 0.134256 -0.051796
4.86689 7.81087 12.24354 -0.073966 0.050365 -0.051624
6.84020 3.94221 16.33499 -0.022523 -0.126373 -0.081726
0.96097 3.90392 12.24354 -0.131396 -0.000415 0.001628
4.86689 7.81087 6.71901 -0.182102 0.026637 0.081960
0.96097 3.90392 6.71901 -0.617323 -0.001768 0.178477
8.79486 1.97377 8.09925 -0.159862 0.180699 0.156557
8.79486 5.83407 8.09925 -0.170557 -0.199008 0.150383
12.70078 5.88071 8.09925 -0.009989 0.228798 0.086172
12.70078 1.92713 8.09925 -0.005672 -0.220342 0.087675
8.79486 1.97377 13.62378 0.204067 0.214780 0.193052
14.66694 1.96013 14.97462 -0.058167 0.057252 -0.038691
14.66374 5.94117 14.93737 -0.146683 0.044361 -0.013905
8.79486 5.83407 13.62378 -0.326510 -0.014603 -0.463909
12.70078 5.88071 13.62378 -0.159315 -0.029322 -0.190975
10.71395 5.88741 14.93633 0.113552 -0.269198 0.095915
10.77942 1.89409 15.02003 -0.077699 -0.288372 -0.410716
12.70078 1.92713 13.62378 0.034948 -0.200609 0.091210
14.65501 1.97377 9.44830 -0.072990 0.165950 0.071622
14.65501 5.83407 9.44830 -0.068668 -0.144127 0.076054
10.74909 5.88071 9.44830 0.076825 0.028288 0.121622
10.74909 1.92713 9.44830 0.056417 -0.026934 0.117218
10.77113 7.81087 10.82853 0.020831 0.030764 -0.089266
12.83156 7.01482 16.97309 -0.057159 -0.057097 -0.190975
14.67705 3.90392 10.82853 0.132207 -0.033242 -0.075007
8.86059 4.47255 17.32075 0.474638 1.358583 -0.077098
10.72216 7.75254 16.36878 -0.000492 0.041236 -0.016742
12.67873 7.81087 12.24354 -0.084054 0.011656 0.006825
14.81564 3.96901 16.20199 -0.114181 -0.177857 -0.103225
8.77281 3.90392 12.24354 -0.074176 0.004472 -0.010365
12.67873 7.81087 6.71901 -0.121310 0.006103 0.112990
8.77281 3.90392 6.71901 0.442745 -0.003098 0.141891
6.81711 7.81087 10.82750 -0.152935 0.013059 -0.043068
1.18067 7.37283 18.07948 0.008176 -0.845977 -0.083588
2.91119 3.90392 10.82750 0.036263 0.017230 0.005592
5.09472 4.33420 18.08670 -0.008958 0.884012 -0.207489
7.15569 0.03238 16.39580 -0.483197 -0.028089 0.149083
1.00907 7.81087 12.24458 0.081384 -0.076221 0.028094
3.28971 3.86102 16.38715 -0.586259 0.047318 0.142011
4.91499 3.90392 12.24458 0.079528 0.022542 0.015429
1.00907 7.81087 6.72005 0.068422 0.002782 -0.367723
14.62895 7.81087 10.82750 0.025249 -0.004045 -0.108097
8.99069 7.36520 18.10823 -0.154655 -0.820506 -0.064903
10.72303 3.90392 10.82750 -0.067712 0.008514 -0.112783
13.02451 4.73523 17.60694 -0.451346 -0.314560 0.056578
14.93391 0.06824 16.46006 0.168260 0.064547 -0.011460
8.82091 7.81087 12.24458 0.136453 -0.048548 0.053055
10.96965 3.85121 16.34332 -0.110487 0.514194 0.348978
12.72683 3.90392 12.24458 0.093219 0.050181 0.051271
8.82091 7.81087 6.72005 0.211637 -0.000034 -0.383357
12.72683 3.90392 6.72005 0.157946 0.004334 -0.222137
11.72073 3.85868 20.08610 -0.384331 -0.179135 -0.884027
11.64307 3.85925 19.10059 0.253335 0.065313 1.276645
-----------------------------------------------------------------------------------
total drift: -0.150848 -0.053658 0.059995
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -348.7327257233 eV
energy without entropy= -348.6391550459 energy(sigma->0) = -348.70153550
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.5 %
volume of typ 2: 4.1 %
volume of typ 3: 0.0 %
volume of typ 4: 0.0 %
total charge
# of ion s p d tot
------------------------------------------
1 0.733 0.908 0.058 1.698
2 0.733 0.908 0.058 1.698
3 0.770 0.812 0.043 1.626
4 0.770 0.812 0.043 1.625
5 0.728 0.905 0.059 1.692
6 0.729 0.891 0.058 1.679
7 0.733 0.885 0.063 1.681
8 0.735 0.910 0.062 1.707
9 0.731 0.900 0.062 1.694
10 0.733 0.886 0.063 1.682
11 0.729 0.893 0.059 1.680
12 0.727 0.904 0.059 1.690
13 0.734 0.887 0.061 1.681
14 0.734 0.887 0.061 1.681
15 0.734 0.886 0.061 1.680
16 0.734 0.885 0.061 1.680
17 0.734 0.896 0.059 1.689
18 0.803 0.742 0.034 1.579
19 0.730 0.902 0.059 1.691
20 0.804 0.751 0.036 1.591
21 0.734 0.903 0.058 1.695
22 0.728 0.906 0.058 1.692
23 0.735 0.903 0.059 1.697
24 0.728 0.905 0.058 1.691
25 0.824 0.713 0.028 1.566
26 0.839 0.707 0.030 1.576
27 0.733 0.909 0.057 1.699
28 0.733 0.908 0.057 1.699
29 0.732 0.905 0.059 1.696
30 0.732 0.905 0.059 1.696
31 0.729 0.894 0.057 1.681
32 0.728 0.899 0.059 1.686
33 0.739 0.881 0.071 1.691
34 0.732 0.913 0.062 1.707
35 0.730 0.899 0.061 1.690
36 0.740 0.882 0.067 1.689
37 0.729 0.892 0.059 1.680
38 0.726 0.904 0.058 1.688
39 0.733 0.886 0.061 1.681
40 0.733 0.886 0.061 1.681
41 0.734 0.885 0.061 1.680
42 0.733 0.886 0.061 1.680
43 0.728 0.905 0.058 1.692
44 0.778 0.829 0.055 1.662
45 0.728 0.906 0.058 1.692
46 0.806 0.744 0.034 1.584
47 0.736 0.908 0.060 1.704
48 0.727 0.905 0.059 1.690
49 0.731 0.930 0.064 1.725
50 0.728 0.906 0.058 1.692
51 0.831 0.715 0.030 1.576
52 0.842 0.706 0.030 1.577
53 0.977 1.084 9.964 12.025
54 1.113 0.779 9.943 11.834
55 0.973 1.091 9.964 12.028
56 1.110 0.784 9.943 11.837
57 0.989 1.032 9.960 11.981
58 0.970 1.098 9.963 12.032
59 0.991 1.030 9.961 11.982
60 0.967 1.102 9.963 12.032
61 1.080 0.841 9.943 11.864
62 0.972 1.093 9.964 12.029
63 1.117 0.769 9.942 11.829
64 0.971 1.096 9.964 12.030
65 1.039 0.968 9.953 11.960
66 0.989 1.065 9.964 12.018
67 0.970 1.099 9.963 12.032
68 0.981 1.054 9.961 11.997
69 0.968 1.098 9.963 12.030
70 1.081 0.841 9.943 11.865
71 1.077 0.844 9.943 11.864
72 1.477 3.721 0.007 5.205
73 0.132 0.006 0.000 0.138
--------------------------------------------------
tot 59.74 67.77 192.06 319.57
total amount of memory used by VASP MPI-rank0 550805. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12056. kBytes
fftplans : 62293. kBytes
grid : 147712. kBytes
one-center: 1135. kBytes
wavefun : 297609. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 120.580
User time (sec): 101.977
System time (sec): 18.603
Elapsed time (sec): 122.488
Maximum memory used (kb): 1309184.
Average memory used (kb): N/A
Minor page faults: 298329
Major page faults: 0
Voluntary context switches: 7897