iterations/neb0_image07_iter11_OUTCAR.out output for 43: 3.6A-->1.6A 715(amd-3) Si-CH2H...H2HC-Si two dimer closed (TSS)
Status:
finished
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 2024.09.29 00:55:25
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 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 = 200
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 = 0.77 1.11 0.73 0.75 0.32
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
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 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 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 N 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 = 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 = 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 = 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 = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
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 C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (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 N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 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 0.360 0.531 0.423- 31 1.10 32 1.10 8 1.85 7 1.88
2 0.373 0.422 0.570- 35 1.10 34 1.10 36 1.10 7 1.87
3 0.463 0.518 0.412- 39 1.09 37 1.10 38 1.10 8 1.84
4 0.582 0.352 0.309- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.519 0.391 0.464- 55 1.08 57 1.09 56 1.10 12 1.84
6 0.505 0.252 0.267- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.341 0.498 0.534- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.415 0.574 0.419- 20 1.66 19 1.68 3 1.84 1 1.85
9 0.236 0.481 0.557- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.180 0.398 0.680- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.232 0.333 0.524- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.577 0.385 0.426- 21 1.65 22 1.65 5 1.84 4 1.88
13 0.566 0.263 0.291- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.643 0.505 0.459- 64 1.49 63 1.49 22 1.65 28 1.74
15 0.634 0.614 0.597- 66 1.49 65 1.50 30 1.72 28 1.76
16 0.604 0.640 0.408- 68 1.49 67 1.50 29 1.73 28 1.75
17 0.345 0.558 0.610- 33 0.98 7 1.65
18 0.288 0.476 0.526- 9 1.64 7 1.65
19 0.417 0.617 0.514- 40 0.97 8 1.68
20 0.416 0.624 0.331- 41 0.97 8 1.66
21 0.606 0.336 0.494- 54 0.98 12 1.65
22 0.599 0.461 0.430- 14 1.65 12 1.65
23 0.581 0.224 0.385- 61 0.97 13 1.68
24 0.595 0.226 0.211- 62 0.97 13 1.67
25 0.217 0.403 0.588- 9 1.75 10 1.75 11 1.76
26 0.233 0.345 0.411- 48 1.02 49 1.02 11 1.72
27 0.133 0.447 0.673- 50 1.02 51 1.02 10 1.73
28 0.628 0.586 0.486- 14 1.74 16 1.75 15 1.76
29 0.615 0.621 0.298- 69 1.02 70 1.02 16 1.73
30 0.687 0.634 0.633- 72 1.02 71 1.02 15 1.72
31 0.360 0.490 0.373- 1 1.10
32 0.335 0.568 0.401- 1 1.10
33 0.368 0.590 0.596- 17 0.98
34 0.370 0.381 0.521- 2 1.10
35 0.360 0.404 0.634- 2 1.10
36 0.409 0.433 0.578- 2 1.10
37 0.496 0.543 0.412- 3 1.10
38 0.463 0.486 0.353- 3 1.10
39 0.464 0.485 0.470- 3 1.09
40 0.443 0.647 0.524- 19 0.97
41 0.444 0.633 0.303- 20 0.97
42 0.230 0.527 0.635- 9 1.49
43 0.211 0.508 0.479- 9 1.49
44 0.168 0.327 0.688- 10 1.49
45 0.204 0.423 0.762- 10 1.49
46 0.278 0.311 0.549- 11 1.49
47 0.199 0.279 0.545- 11 1.49
48 0.260 0.369 0.383- 26 1.02
49 0.205 0.356 0.377- 26 1.02
50 0.133 0.494 0.697- 27 1.02
51 0.110 0.441 0.623- 27 1.02
52 0.562 0.384 0.263- 4 1.10
53 0.617 0.357 0.289- 4 1.10
54 0.604 0.289 0.476- 21 0.98
55 0.501 0.422 0.417- 5 1.08
56 0.517 0.415 0.529- 5 1.10
57 0.501 0.344 0.465- 5 1.09
58 0.495 0.199 0.262- 6 1.10
59 0.495 0.276 0.204- 6 1.10
60 0.484 0.275 0.320- 6 1.10
61 0.584 0.176 0.383- 23 0.97
62 0.582 0.222 0.152- 24 0.97
63 0.665 0.477 0.540- 14 1.49
64 0.675 0.505 0.383- 14 1.49
65 0.607 0.676 0.603- 15 1.50
66 0.618 0.561 0.658- 15 1.49
67 0.554 0.639 0.415- 16 1.50
68 0.621 0.709 0.425- 16 1.49
69 0.598 0.582 0.268- 29 1.02
70 0.646 0.624 0.273- 29 1.02
71 0.708 0.597 0.651- 30 1.02
72 0.704 0.673 0.606- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
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 .
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 : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.360428210 0.530696810 0.423289400
0.373037740 0.421689540 0.569729320
0.463369200 0.518433050 0.411951920
0.581546580 0.352017140 0.308642360
0.519121540 0.391012270 0.463538470
0.504685960 0.252307030 0.267075330
0.341363370 0.497683170 0.534357530
0.414913190 0.574394100 0.418663460
0.236124830 0.481238200 0.556982110
0.180483100 0.398273140 0.680235440
0.232097700 0.332545060 0.524368280
0.577255350 0.384846280 0.425929440
0.565581050 0.262947550 0.290656620
0.643114600 0.505298690 0.459205560
0.634251120 0.614248930 0.596788630
0.603691810 0.640137740 0.407660660
0.344657960 0.557957790 0.609559510
0.288441180 0.475717560 0.526385090
0.417223530 0.617298560 0.514456270
0.415698330 0.624251150 0.330572980
0.605936200 0.336297220 0.493757850
0.599244870 0.460500220 0.430486690
0.580755850 0.224269370 0.384947440
0.595248770 0.225895120 0.210804610
0.216507760 0.402530400 0.588400740
0.233316960 0.344980590 0.410822790
0.132950850 0.446597450 0.673111800
0.627512790 0.586353600 0.486288230
0.614790710 0.620902010 0.297654730
0.686933380 0.633954970 0.633104740
0.359999740 0.490257410 0.373216410
0.335487000 0.567760940 0.401266690
0.368441590 0.590106030 0.596497030
0.369702770 0.380687570 0.521227210
0.360368590 0.403613270 0.634226800
0.408760790 0.432658020 0.578007950
0.496152720 0.543031770 0.412297230
0.462545690 0.486203830 0.352552250
0.463844270 0.485040590 0.469567730
0.442515830 0.646570760 0.524379020
0.444319830 0.632598160 0.302665090
0.230375590 0.526938730 0.634950220
0.210644180 0.507853230 0.479256090
0.167594960 0.326552960 0.688417080
0.203515100 0.422597240 0.762151290
0.278012910 0.310875790 0.549338660
0.198975300 0.279161510 0.544759630
0.259761360 0.368946460 0.382903300
0.204834700 0.355622620 0.376854970
0.132779990 0.494199100 0.696854700
0.110288430 0.440613860 0.623320150
0.562124500 0.383752360 0.262615930
0.616862550 0.357138480 0.289004190
0.603866630 0.289287000 0.476193620
0.500928940 0.422418230 0.417461940
0.516533190 0.415127010 0.528975890
0.500900680 0.343763860 0.465098120
0.495369740 0.199191990 0.262455690
0.495422040 0.276429610 0.203698810
0.484268370 0.275147410 0.319868080
0.583561080 0.175936670 0.382719630
0.582083680 0.221884540 0.152050970
0.665149360 0.476651380 0.539951840
0.674840080 0.505034290 0.382590680
0.606553120 0.676206540 0.603272440
0.617710100 0.561159580 0.658289010
0.553895390 0.639295130 0.414865070
0.620658480 0.709025640 0.425303910
0.598445330 0.582373160 0.267523030
0.646447910 0.624412580 0.273331900
0.708213190 0.596775140 0.650817890
0.703791800 0.672951150 0.605860170
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.033333333 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.050000000 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000
Length of vectors
0.033333333 0.050000000 0.066666667
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 129
number of dos NEDOS = 301 number of ions NIONS = 72
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = ******
max r-space proj IRMAX = 2501 max aug-charges IRDMAX= 4568
dimension x,y,z NGX = 150 NGY = 98 NGZ = 80
dimension x,y,z NGXF= 300 NGYF= 196 NGZF= 160
support grid NGXF= 300 NGYF= 196 NGZF= 160
ions per type = 6 10 8 6 42
NGX,Y,Z is equivalent to a cutoff of 8.31, 8.15, 8.87 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.29, 17.73 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. 48.92 32.61 24.46*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 200; 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
ROPT = -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= -0.206E-25a.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 = 12.01 28.09 16.00 14.00 1.00
Ionic Valenz
ZVAL = 4.00 4.00 6.00 5.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 0.77 1.11 0.73 0.75 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 184.0000 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 = 0.19E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 125.00 843.54
Fermi-wavevector in a.u.,A,eV,Ry = 0.447645 0.845925 2.726412 0.200386
Thomas-Fermi vector in A = 1.426660
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 37
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 : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.36042821 0.53069681 0.42328940
0.37303774 0.42168954 0.56972932
0.46336920 0.51843305 0.41195192
0.58154658 0.35201714 0.30864236
0.51912154 0.39101227 0.46353847
0.50468596 0.25230703 0.26707533
0.34136337 0.49768317 0.53435753
0.41491319 0.57439410 0.41866346
0.23612483 0.48123820 0.55698211
0.18048310 0.39827314 0.68023544
0.23209770 0.33254506 0.52436828
0.57725535 0.38484628 0.42592944
0.56558105 0.26294755 0.29065662
0.64311460 0.50529869 0.45920556
0.63425112 0.61424893 0.59678863
0.60369181 0.64013774 0.40766066
0.34465796 0.55795779 0.60955951
0.28844118 0.47571756 0.52638509
0.41722353 0.61729856 0.51445627
0.41569833 0.62425115 0.33057298
0.60593620 0.33629722 0.49375785
0.59924487 0.46050022 0.43048669
0.58075585 0.22426937 0.38494744
0.59524877 0.22589512 0.21080461
0.21650776 0.40253040 0.58840074
0.23331696 0.34498059 0.41082279
0.13295085 0.44659745 0.67311180
0.62751279 0.58635360 0.48628823
0.61479071 0.62090201 0.29765473
0.68693338 0.63395497 0.63310474
0.35999974 0.49025741 0.37321641
0.33548700 0.56776094 0.40126669
0.36844159 0.59010603 0.59649703
0.36970277 0.38068757 0.52122721
0.36036859 0.40361327 0.63422680
0.40876079 0.43265802 0.57800795
0.49615272 0.54303177 0.41229723
0.46254569 0.48620383 0.35255225
0.46384427 0.48504059 0.46956773
0.44251583 0.64657076 0.52437902
0.44431983 0.63259816 0.30266509
0.23037559 0.52693873 0.63495022
0.21064418 0.50785323 0.47925609
0.16759496 0.32655296 0.68841708
0.20351510 0.42259724 0.76215129
0.27801291 0.31087579 0.54933866
0.19897530 0.27916151 0.54475963
0.25976136 0.36894646 0.38290330
0.20483470 0.35562262 0.37685497
0.13277999 0.49419910 0.69685470
0.11028843 0.44061386 0.62332015
0.56212450 0.38375236 0.26261593
0.61686255 0.35713848 0.28900419
0.60386663 0.28928700 0.47619362
0.50092894 0.42241823 0.41746194
0.51653319 0.41512701 0.52897589
0.50090068 0.34376386 0.46509812
0.49536974 0.19919199 0.26245569
0.49542204 0.27642961 0.20369881
0.48426837 0.27514741 0.31986808
0.58356108 0.17593667 0.38271963
0.58208368 0.22188454 0.15205097
0.66514936 0.47665138 0.53995184
0.67484008 0.50503429 0.38259068
0.60655312 0.67620654 0.60327244
0.61771010 0.56115958 0.65828901
0.55389539 0.63929513 0.41486507
0.62065848 0.70902564 0.42530391
0.59844533 0.58237316 0.26752303
0.64644791 0.62441258 0.27333190
0.70821319 0.59677514 0.65081789
0.70379180 0.67295115 0.60586017
position of ions in cartesian coordinates (Angst):
10.81284630 10.61393620 6.34934100
11.19113220 8.43379080 8.54593980
13.90107600 10.36866100 6.17927880
17.44639740 7.04034280 4.62963540
15.57364620 7.82024540 6.95307705
15.14057880 5.04614060 4.00612995
10.24090110 9.95366340 8.01536295
12.44739570 11.48788200 6.27995190
7.08374490 9.62476400 8.35473165
5.41449300 7.96546280 10.20353160
6.96293100 6.65090120 7.86552420
17.31766050 7.69692560 6.38894160
16.96743150 5.25895100 4.35984930
19.29343800 10.10597380 6.88808340
19.02753360 12.28497860 8.95182945
18.11075430 12.80275480 6.11490990
10.33973880 11.15915580 9.14339265
8.65323540 9.51435120 7.89577635
12.51670590 12.34597120 7.71684405
12.47094990 12.48502300 4.95859470
18.17808600 6.72594440 7.40636775
17.97734610 9.21000440 6.45730035
17.42267550 4.48538740 5.77421160
17.85746310 4.51790240 3.16206915
6.49523280 8.05060800 8.82601110
6.99950880 6.89961180 6.16234185
3.98852550 8.93194900 10.09667700
18.82538370 11.72707200 7.29432345
18.44372130 12.41804020 4.46482095
20.60800140 12.67909940 9.49657110
10.79999220 9.80514820 5.59824615
10.06461000 11.35521880 6.01900035
11.05324770 11.80212060 8.94745545
11.09108310 7.61375140 7.81840815
10.81105770 8.07226540 9.51340200
12.26282370 8.65316040 8.67011925
14.88458160 10.86063540 6.18445845
13.87637070 9.72407660 5.28828375
13.91532810 9.70081180 7.04351595
13.27547490 12.93141520 7.86568530
13.32959490 12.65196320 4.53997635
6.91126770 10.53877460 9.52425330
6.31932540 10.15706460 7.18884135
5.02784880 6.53105920 10.32625620
6.10545300 8.45194480 11.43226935
8.34038730 6.21751580 8.24007990
5.96925900 5.58323020 8.17139445
7.79284080 7.37892920 5.74354950
6.14504100 7.11245240 5.65282455
3.98339970 9.88398200 10.45282050
3.30865290 8.81227720 9.34980225
16.86373500 7.67504720 3.93923895
18.50587650 7.14276960 4.33506285
18.11599890 5.78574000 7.14290430
15.02786820 8.44836460 6.26192910
15.49599570 8.30254020 7.93463835
15.02702040 6.87527720 6.97647180
14.86109220 3.98383980 3.93683535
14.86266120 5.52859220 3.05548215
14.52805110 5.50294820 4.79802120
17.50683240 3.51873340 5.74079445
17.46251040 4.43769080 2.28076455
19.95448080 9.53302760 8.09927760
20.24520240 10.10068580 5.73886020
18.19659360 13.52413080 9.04908660
18.53130300 11.22319160 9.87433515
16.61686170 12.78590260 6.22297605
18.61975440 14.18051280 6.37955865
17.95335990 11.64746320 4.01284545
19.39343730 12.48825160 4.09997850
21.24639570 11.93550280 9.76226835
21.11375400 13.45902300 9.08790255
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 163657
maximum and minimum number of plane-waves per node : 163657 163657
maximum number of plane-waves: 163657
maximum index in each direction:
IXMAX= 48 IYMAX= 32 IZMAX= 24
IXMIN= -48 IYMIN= -32 IZMIN= -24
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 196 to avoid them
WARNING: aliasing errors must be expected set NGY to 140 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 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 1508491. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8013. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2412
Maximum index for augmentation-charges 4248 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 322
total energy-change (2. order) : 0.1508932E+04 (-0.4357453E+04)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15521.99085570
-Hartree energ DENC = -21035.18723337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.26592136
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00478101
eigenvalues EBANDS = -1047.98228620
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1508.93242866 eV
energy without entropy = 1508.93720968 energy(sigma->0) = 1508.93402234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.1259237E+04 (-0.1184421E+04)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15521.99085570
-Hartree energ DENC = -21035.18723337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.26592136
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04997692
eigenvalues EBANDS = -2307.27406801
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 249.69540479 eV
energy without entropy = 249.64542787 energy(sigma->0) = 249.67874582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.6058987E+03 (-0.6019664E+03)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15521.99085570
-Hartree energ DENC = -21035.18723337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.26592136
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03449211
eigenvalues EBANDS = -2913.15730162
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -356.20331363 eV
energy without entropy = -356.23780574 energy(sigma->0) = -356.21481100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7695054E+02 (-0.7663118E+02)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15521.99085570
-Hartree energ DENC = -21035.18723337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.26592136
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03052312
eigenvalues EBANDS = -2990.10386811
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.15384912 eV
energy without entropy = -433.18437223 energy(sigma->0) = -433.16402349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1804760E+01 (-0.1801754E+01)
number of electron 184.0000010 magnetization
augmentation part 8.2921076 magnetization
Broyden mixing:
rms(total) = 0.42753E+01 rms(broyden)= 0.42728E+01
rms(prec ) = 0.44352E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15521.99085570
-Hartree energ DENC = -21035.18723337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.26592136
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03073302
eigenvalues EBANDS = -2991.90883795
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.95860905 eV
energy without entropy = -434.98934207 energy(sigma->0) = -434.96885339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.4616215E+02 (-0.1492258E+02)
number of electron 184.0000004 magnetization
augmentation part 6.4080155 magnetization
Broyden mixing:
rms(total) = 0.20883E+01 rms(broyden)= 0.20876E+01
rms(prec ) = 0.21265E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1549
1.1549
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15521.99085570
-Hartree energ DENC = -21461.87936495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.58629161
PAW double counting = 10160.59485463 -10015.12461794
entropy T*S EENTRO = 0.04651034
eigenvalues EBANDS = -2539.25269454
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.79645956 eV
energy without entropy = -388.84296990 energy(sigma->0) = -388.81196300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3527847E+01 (-0.1303938E+01)
number of electron 184.0000004 magnetization
augmentation part 6.1081527 magnetization
Broyden mixing:
rms(total) = 0.10420E+01 rms(broyden)= 0.10418E+01
rms(prec ) = 0.10670E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2939
1.2939 1.2939
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15521.99085570
-Hartree energ DENC = -21604.19953663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.88205273
PAW double counting = 15126.63174323 -14981.90861463
entropy T*S EENTRO = 0.04499804
eigenvalues EBANDS = -2400.95181637
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.26861233 eV
energy without entropy = -385.31361037 energy(sigma->0) = -385.28361168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.1433415E+01 (-0.2272279E+00)
number of electron 184.0000003 magnetization
augmentation part 6.2056104 magnetization
Broyden mixing:
rms(total) = 0.42547E+00 rms(broyden)= 0.42542E+00
rms(prec ) = 0.44366E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4806
2.2839 1.0789 1.0789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15521.99085570
-Hartree energ DENC = -21674.48591393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.83474450
PAW double counting = 17390.41162663 -17245.89963318
entropy T*S EENTRO = 0.01487652
eigenvalues EBANDS = -2332.94345937
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.83519755 eV
energy without entropy = -383.85007406 energy(sigma->0) = -383.84015639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5564420E+00 (-0.6182223E-01)
number of electron 184.0000002 magnetization
augmentation part 6.1755567 magnetization
Broyden mixing:
rms(total) = 0.96427E-01 rms(broyden)= 0.96359E-01
rms(prec ) = 0.11539E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4092
2.2666 1.0406 1.0406 1.2889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15521.99085570
-Hartree energ DENC = -21755.64664676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.04729511
PAW double counting = 19094.37622364 -18950.17202022
entropy T*S EENTRO = 0.02511514
eigenvalues EBANDS = -2255.14128376
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.27875555 eV
energy without entropy = -383.30387069 energy(sigma->0) = -383.28712726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.5694307E-01 (-0.1394108E-01)
number of electron 184.0000002 magnetization
augmentation part 6.1634466 magnetization
Broyden mixing:
rms(total) = 0.73050E-01 rms(broyden)= 0.72983E-01
rms(prec ) = 0.88139E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3119
2.2368 1.4395 1.0460 1.0460 0.7909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15521.99085570
-Hartree energ DENC = -21777.06329587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.59614244
PAW double counting = 19137.04377707 -18992.78558533
entropy T*S EENTRO = 0.04252308
eigenvalues EBANDS = -2234.28793516
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22181248 eV
energy without entropy = -383.26433556 energy(sigma->0) = -383.23598684
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) : 0.2038357E-01 (-0.2433407E-02)
number of electron 184.0000002 magnetization
augmentation part 6.1623624 magnetization
Broyden mixing:
rms(total) = 0.53028E-01 rms(broyden)= 0.52970E-01
rms(prec ) = 0.67333E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2690
2.2265 1.5712 1.1344 1.1344 0.8874 0.6602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15521.99085570
-Hartree energ DENC = -21787.92809922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.79881015
PAW double counting = 19134.02156130 -18989.71684214
entropy T*S EENTRO = 0.04087184
eigenvalues EBANDS = -2223.65029214
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.20142891 eV
energy without entropy = -383.24230075 energy(sigma->0) = -383.21505286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.1100335E-01 (-0.3280234E-02)
number of electron 184.0000001 magnetization
augmentation part 6.1632735 magnetization
Broyden mixing:
rms(total) = 0.40177E-01 rms(broyden)= 0.40094E-01
rms(prec ) = 0.53638E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3113
2.3410 2.3410 1.1036 1.1036 0.8991 0.8991 0.4914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15521.99085570
-Hartree energ DENC = -21800.18620559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.03099624
PAW double counting = 19136.08011064 -18991.73868046
entropy T*S EENTRO = 0.04304227
eigenvalues EBANDS = -2211.65224995
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.19042556 eV
energy without entropy = -383.23346782 energy(sigma->0) = -383.20477298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.6002099E-02 (-0.5827673E-02)
number of electron 184.0000002 magnetization
augmentation part 6.1614568 magnetization
Broyden mixing:
rms(total) = 0.55691E-01 rms(broyden)= 0.55464E-01
rms(prec ) = 0.65585E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2727
2.4878 2.4878 1.1129 1.1129 1.0120 0.8330 0.8330 0.3027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15521.99085570
-Hartree energ DENC = -21815.93668242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29779565
PAW double counting = 19114.05008694 -18969.66648607
entropy T*S EENTRO = 0.04258922
eigenvalues EBANDS = -2196.20428807
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.18442346 eV
energy without entropy = -383.22701268 energy(sigma->0) = -383.19861986
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.2628064E-02 (-0.2926182E-02)
number of electron 184.0000002 magnetization
augmentation part 6.1592520 magnetization
Broyden mixing:
rms(total) = 0.16885E-01 rms(broyden)= 0.16585E-01
rms(prec ) = 0.25968E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2909
2.9908 2.5702 1.0412 1.0412 1.0548 1.0548 0.7824 0.7824 0.3006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15521.99085570
-Hartree energ DENC = -21824.07279146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.43146602
PAW double counting = 19108.37566628 -18963.98156687
entropy T*S EENTRO = 0.04368408
eigenvalues EBANDS = -2188.21081474
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.18179539 eV
energy without entropy = -383.22547948 energy(sigma->0) = -383.19635675
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.5528024E-02 (-0.7456492E-03)
number of electron 184.0000002 magnetization
augmentation part 6.1581991 magnetization
Broyden mixing:
rms(total) = 0.16765E-01 rms(broyden)= 0.16744E-01
rms(prec ) = 0.22857E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2936
3.1227 2.5314 1.2982 1.2982 0.9217 0.9217 0.9822 0.9822 0.5849 0.2932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15521.99085570
-Hartree energ DENC = -21833.76801270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.55720264
PAW double counting = 19090.56914669 -18946.15864472
entropy T*S EENTRO = 0.04316042
eigenvalues EBANDS = -2178.66273703
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.18732342 eV
energy without entropy = -383.23048384 energy(sigma->0) = -383.20171022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.1184905E-01 (-0.8482333E-03)
number of electron 184.0000002 magnetization
augmentation part 6.1568048 magnetization
Broyden mixing:
rms(total) = 0.14114E-01 rms(broyden)= 0.14066E-01
rms(prec ) = 0.18226E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3545
3.7381 2.4901 1.5379 1.5379 1.0952 1.0952 1.0058 0.8129 0.8129 0.4804
0.2932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15521.99085570
-Hartree energ DENC = -21840.87952464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.61792189
PAW double counting = 19082.23879527 -18937.82768469
entropy T*S EENTRO = 0.04377588
eigenvalues EBANDS = -2171.62501746
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.19917246 eV
energy without entropy = -383.24294834 energy(sigma->0) = -383.21376442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.9712871E-02 (-0.4507405E-03)
number of electron 184.0000002 magnetization
augmentation part 6.1573761 magnetization
Broyden mixing:
rms(total) = 0.10139E-01 rms(broyden)= 0.10077E-01
rms(prec ) = 0.12996E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4689
4.9691 2.4482 2.4482 1.0987 1.0987 1.1182 1.1182 0.9700 0.8057 0.8057
0.4524 0.2934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15521.99085570
-Hartree energ DENC = -21847.64469365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.66217829
PAW double counting = 19070.38441529 -18925.96525900
entropy T*S EENTRO = 0.04475612
eigenvalues EBANDS = -2164.92284367
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.20888533 eV
energy without entropy = -383.25364145 energy(sigma->0) = -383.22380404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.8800135E-02 (-0.2604038E-03)
number of electron 184.0000002 magnetization
augmentation part 6.1569429 magnetization
Broyden mixing:
rms(total) = 0.65891E-02 rms(broyden)= 0.65677E-02
rms(prec ) = 0.80077E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4705
5.3493 2.5297 2.4488 1.2002 1.2002 1.1168 1.1168 1.0150 0.8066 0.8066
0.7943 0.4392 0.2933
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15521.99085570
-Hartree energ DENC = -21853.16669063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.69780404
PAW double counting = 19067.06421914 -18922.64458014
entropy T*S EENTRO = 0.04534676
eigenvalues EBANDS = -2159.44634593
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.21768547 eV
energy without entropy = -383.26303223 energy(sigma->0) = -383.23280106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.6489281E-02 (-0.8198521E-04)
number of electron 184.0000002 magnetization
augmentation part 6.1566458 magnetization
Broyden mixing:
rms(total) = 0.44485E-02 rms(broyden)= 0.44386E-02
rms(prec ) = 0.55055E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4642
5.6740 2.6028 2.5068 1.3511 1.3511 1.0639 1.0639 1.0539 0.8288 0.8288
0.7175 0.7175 0.4457 0.2934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15521.99085570
-Hartree energ DENC = -21854.67647707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.69612631
PAW double counting = 19068.57298772 -18924.15333300
entropy T*S EENTRO = 0.04610825
eigenvalues EBANDS = -2157.94214825
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22417475 eV
energy without entropy = -383.27028300 energy(sigma->0) = -383.23954417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.4564310E-02 (-0.3125557E-04)
number of electron 184.0000002 magnetization
augmentation part 6.1566162 magnetization
Broyden mixing:
rms(total) = 0.36850E-02 rms(broyden)= 0.36786E-02
rms(prec ) = 0.46470E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4527
5.8689 2.7529 2.4345 1.3475 1.3475 1.0701 1.0701 1.0700 0.9254 0.9254
0.7722 0.7722 0.6990 0.2934 0.4409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15521.99085570
-Hartree energ DENC = -21855.45631394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.69044426
PAW double counting = 19072.33467924 -18927.91448614
entropy T*S EENTRO = 0.04710377
eigenvalues EBANDS = -2157.16272755
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22873906 eV
energy without entropy = -383.27584283 energy(sigma->0) = -383.24444032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 388
total energy-change (2. order) :-0.1939240E-02 (-0.1397805E-04)
number of electron 184.0000002 magnetization
augmentation part 6.1567301 magnetization
Broyden mixing:
rms(total) = 0.39199E-02 rms(broyden)= 0.39143E-02
rms(prec ) = 0.48429E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4361
5.9485 2.8202 2.4198 0.8741 1.4295 1.4295 1.0736 1.0736 1.0829 0.9040
0.9040 0.7690 0.7690 0.7439 0.2934 0.4423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15521.99085570
-Hartree energ DENC = -21855.72662113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.68590059
PAW double counting = 19073.02747579 -18928.60682827
entropy T*S EENTRO = 0.04793331
eigenvalues EBANDS = -2156.89109986
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.23067830 eV
energy without entropy = -383.27861161 energy(sigma->0) = -383.24665607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) : 0.4889320E-03 (-0.6092772E-05)
number of electron 184.0000002 magnetization
augmentation part 6.1567189 magnetization
Broyden mixing:
rms(total) = 0.36307E-02 rms(broyden)= 0.36294E-02
rms(prec ) = 0.44294E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4280
6.0651 2.8324 1.5422 2.4170 1.4423 1.4423 1.1352 1.0378 1.0378 0.9239
0.9239 0.8005 0.7771 0.7771 0.2934 0.4418 0.3862
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15521.99085570
-Hartree energ DENC = -21855.75903209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.68739976
PAW double counting = 19072.68293132 -18928.26233547
entropy T*S EENTRO = 0.04715272
eigenvalues EBANDS = -2156.85886690
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.23018937 eV
energy without entropy = -383.27734209 energy(sigma->0) = -383.24590694
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.3370503E-03 (-0.9012248E-05)
number of electron 184.0000002 magnetization
augmentation part 6.1568309 magnetization
Broyden mixing:
rms(total) = 0.32896E-02 rms(broyden)= 0.32879E-02
rms(prec ) = 0.40301E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5210
6.4027 2.7105 3.0708 2.4216 1.7694 1.2955 1.2955 1.0087 1.0087 0.9440
0.9440 0.8132 0.7725 0.7725 0.7065 0.7065 0.2934 0.4427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15521.99085570
-Hartree energ DENC = -21855.80604926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.68646052
PAW double counting = 19072.84483022 -18928.42377820
entropy T*S EENTRO = 0.04652406
eigenvalues EBANDS = -2156.81107506
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.23052642 eV
energy without entropy = -383.27705048 energy(sigma->0) = -383.24603444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.2641406E-02 (-0.2824963E-04)
number of electron 184.0000002 magnetization
augmentation part 6.1568231 magnetization
Broyden mixing:
rms(total) = 0.28025E-02 rms(broyden)= 0.27894E-02
rms(prec ) = 0.32746E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5535
6.7895 3.2380 3.2381 2.3361 1.8498 1.4054 1.4054 1.0594 1.0594 0.9281
0.9281 0.8128 0.8267 0.8267 0.7230 0.7230 0.6315 0.2934 0.4427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15521.99085570
-Hartree energ DENC = -21856.04788611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.68221303
PAW double counting = 19075.93498855 -18931.51332870
entropy T*S EENTRO = 0.04469436
eigenvalues EBANDS = -2156.56641025
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.23316783 eV
energy without entropy = -383.27786219 energy(sigma->0) = -383.24806595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1622829E-02 (-0.4088172E-04)
number of electron 184.0000002 magnetization
augmentation part 6.1568449 magnetization
Broyden mixing:
rms(total) = 0.23525E-02 rms(broyden)= 0.23446E-02
rms(prec ) = 0.27164E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5764
7.1011 3.6026 3.4444 2.2826 2.2826 1.1679 1.1679 1.1998 1.1998 1.0844
1.0844 0.8699 0.8112 0.8112 0.7619 0.7619 0.2934 0.4427 0.5795 0.5795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15521.99085570
-Hartree energ DENC = -21856.18632793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.67864553
PAW double counting = 19075.91441563 -18931.49245547
entropy T*S EENTRO = 0.04367931
eigenvalues EBANDS = -2156.42530903
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.23479065 eV
energy without entropy = -383.27846997 energy(sigma->0) = -383.24935042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1427989E-02 (-0.1348716E-04)
number of electron 184.0000002 magnetization
augmentation part 6.1566639 magnetization
Broyden mixing:
rms(total) = 0.23704E-02 rms(broyden)= 0.23644E-02
rms(prec ) = 0.26125E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5487
7.1533 3.7361 3.4464 2.3085 2.3085 1.2684 1.2684 1.1767 1.1767 1.0628
1.0628 0.8178 0.8178 0.8817 0.8169 0.8169 0.2934 0.4427 0.5591 0.5591
0.5481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15521.99085570
-Hartree energ DENC = -21856.29727209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.67734238
PAW double counting = 19075.97985710 -18931.55797309
entropy T*S EENTRO = 0.04281995
eigenvalues EBANDS = -2156.31355419
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.23621864 eV
energy without entropy = -383.27903859 energy(sigma->0) = -383.25049196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.7417206E-03 (-0.1115417E-04)
number of electron 184.0000002 magnetization
augmentation part 6.1567485 magnetization
Broyden mixing:
rms(total) = 0.26522E-02 rms(broyden)= 0.26500E-02
rms(prec ) = 0.28440E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6247
7.4694 4.1362 3.8366 2.4578 2.4578 1.5710 1.5710 1.3151 1.3151 1.0298
1.0298 0.9799 0.9047 0.9047 0.8035 0.8035 0.2934 0.6739 0.6075 0.6075
0.4427 0.5333
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15521.99085570
-Hartree energ DENC = -21856.28702304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.67628377
PAW double counting = 19075.29845104 -18930.87638536
entropy T*S EENTRO = 0.04223199
eigenvalues EBANDS = -2156.32308005
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.23696036 eV
energy without entropy = -383.27919235 energy(sigma->0) = -383.25103769
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.1565367E-02 (-0.2812710E-04)
number of electron 184.0000002 magnetization
augmentation part 6.1567596 magnetization
Broyden mixing:
rms(total) = 0.32118E-02 rms(broyden)= 0.32054E-02
rms(prec ) = 0.33263E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6228
7.6387 4.3348 3.9610 2.5357 2.5357 1.5472 1.5472 1.4138 1.4138 1.0574
1.0574 0.9139 0.9139 0.9788 0.7925 0.7925 0.6911 0.6911 0.2934 0.6597
0.6351 0.4427 0.4760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15521.99085570
-Hartree energ DENC = -21856.23635193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.67448661
PAW double counting = 19075.02714451 -18930.60533170
entropy T*S EENTRO = 0.04093862
eigenvalues EBANDS = -2156.37197313
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.23852573 eV
energy without entropy = -383.27946435 energy(sigma->0) = -383.25217194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.2370808E-03 (-0.3519197E-04)
number of electron 184.0000002 magnetization
augmentation part 6.1567355 magnetization
Broyden mixing:
rms(total) = 0.42876E-02 rms(broyden)= 0.42868E-02
rms(prec ) = 0.45175E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5638
7.7061 4.1543 4.0665 2.5207 2.5207 1.3307 1.3307 1.5940 1.4957 1.0644
1.0147 1.0147 0.9093 0.9093 0.7998 0.7998 0.6593 0.6593 0.6940 0.6940
0.2934 0.3909 0.4427 0.4651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15521.99085570
-Hartree energ DENC = -21856.18330831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.67446203
PAW double counting = 19074.83463717 -18930.41281349
entropy T*S EENTRO = 0.04043532
eigenvalues EBANDS = -2156.42473682
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.23876281 eV
energy without entropy = -383.27919813 energy(sigma->0) = -383.25224125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.1093874E-04 (-0.3060705E-04)
number of electron 184.0000002 magnetization
augmentation part 6.1567255 magnetization
Broyden mixing:
rms(total) = 0.41593E-02 rms(broyden)= 0.41571E-02
rms(prec ) = 0.43247E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5550
7.8229 3.8142 4.1283 2.5274 2.5274 1.2392 1.6065 1.6065 1.3859 1.3859
1.0546 1.0546 0.9006 0.9006 0.9757 0.7843 0.7843 0.6890 0.6890 0.7626
0.2934 0.5503 0.5503 0.4427 0.3993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15521.99085570
-Hartree energ DENC = -21856.33371490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.67376441
PAW double counting = 19075.43442225 -18931.01268764
entropy T*S EENTRO = 0.04161240
eigenvalues EBANDS = -2156.27470969
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.23875187 eV
energy without entropy = -383.28036427 energy(sigma->0) = -383.25262267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.1439812E-03 (-0.3674573E-04)
number of electron 184.0000002 magnetization
augmentation part 6.1567201 magnetization
Broyden mixing:
rms(total) = 0.28649E-02 rms(broyden)= 0.28632E-02
rms(prec ) = 0.29618E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5582
7.8977 3.6091 4.3648 2.5439 2.5439 1.6970 1.6150 1.6150 1.4675 1.4675
1.0752 1.0752 0.9835 0.7864 0.7864 0.8604 0.8604 0.8521 0.7556 0.7556
0.2934 0.6224 0.5501 0.5501 0.4424 0.4441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15521.99085570
-Hartree energ DENC = -21856.40304517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.67296192
PAW double counting = 19075.35679190 -18930.93499054
entropy T*S EENTRO = 0.04239232
eigenvalues EBANDS = -2156.20556757
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.23889585 eV
energy without entropy = -383.28128817 energy(sigma->0) = -383.25302663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.2366979E-03 (-0.7320532E-05)
number of electron 184.0000002 magnetization
augmentation part 6.1567693 magnetization
Broyden mixing:
rms(total) = 0.21691E-02 rms(broyden)= 0.21682E-02
rms(prec ) = 0.22544E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5748
8.1495 4.7742 2.8198 2.8198 2.5427 2.5427 1.8573 1.5160 1.5160 1.2300
1.2300 0.9213 0.9213 1.0323 1.0323 0.8513 0.8513 0.2934 0.7120 0.7120
0.7801 0.7105 0.6229 0.6229 0.5721 0.4435 0.4415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15521.99085570
-Hartree energ DENC = -21856.41881089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.67229159
PAW double counting = 19075.46403366 -18931.04217995
entropy T*S EENTRO = 0.04261841
eigenvalues EBANDS = -2156.18964665
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.23913255 eV
energy without entropy = -383.28175096 energy(sigma->0) = -383.25333869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.1839736E-03 (-0.1600324E-04)
number of electron 184.0000002 magnetization
augmentation part 6.1567157 magnetization
Broyden mixing:
rms(total) = 0.18831E-02 rms(broyden)= 0.18743E-02
rms(prec ) = 0.20251E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5628
8.3114 4.7815 2.9102 2.9102 2.5855 2.5855 1.6864 1.4593 1.4593 1.4055
1.0060 1.0060 1.0965 1.0550 1.0550 0.8758 0.8758 0.8594 0.7495 0.7495
0.7290 0.7290 0.2934 0.6101 0.5360 0.5360 0.4426 0.4583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15521.99085570
-Hartree energ DENC = -21856.54398644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.67240586
PAW double counting = 19075.98337267 -18931.56170051
entropy T*S EENTRO = 0.04398415
eigenvalues EBANDS = -2156.06595355
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.23931653 eV
energy without entropy = -383.28330068 energy(sigma->0) = -383.25397791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7654065E-04 (-0.1226458E-04)
number of electron 184.0000002 magnetization
augmentation part 6.1566593 magnetization
Broyden mixing:
rms(total) = 0.16915E-02 rms(broyden)= 0.16888E-02
rms(prec ) = 0.18441E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5461
8.2857 4.8290 2.9877 2.9877 2.6050 2.6050 1.6038 1.6038 1.4486 1.4486
1.1505 1.1505 1.0390 1.0390 0.9993 0.8284 0.8284 0.9094 0.8528 0.8528
0.7106 0.7106 0.2934 0.5699 0.5699 0.5491 0.4427 0.4683 0.4683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15521.99085570
-Hartree energ DENC = -21856.59708810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.67245419
PAW double counting = 19075.74062668 -18931.31895388
entropy T*S EENTRO = 0.04449342
eigenvalues EBANDS = -2156.01348667
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.23939307 eV
energy without entropy = -383.28388649 energy(sigma->0) = -383.25422421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.3071316E-04 (-0.5364870E-05)
number of electron 184.0000002 magnetization
augmentation part 6.1566396 magnetization
Broyden mixing:
rms(total) = 0.24976E-02 rms(broyden)= 0.24921E-02
rms(prec ) = 0.27512E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5149
8.2904 4.8225 3.0364 3.0364 2.6061 2.6061 1.6436 1.6436 1.3488 1.3488
1.2138 1.2138 1.0406 1.0406 0.8636 0.8636 0.8673 0.8673 0.9830 0.8891
0.7028 0.7028 0.2934 0.5862 0.5862 0.5525 0.4426 0.4625 0.4470 0.4470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15521.99085570
-Hartree energ DENC = -21856.66709973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.67230675
PAW double counting = 19075.63102552 -18931.20935995
entropy T*S EENTRO = 0.04551126
eigenvalues EBANDS = -2155.94436892
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.23942378 eV
energy without entropy = -383.28493504 energy(sigma->0) = -383.25459420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.4865412E-04 (-0.1200377E-04)
number of electron 184.0000002 magnetization
augmentation part 6.1566326 magnetization
Broyden mixing:
rms(total) = 0.33650E-02 rms(broyden)= 0.33596E-02
rms(prec ) = 0.37140E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4917
8.3045 4.8583 2.9956 2.9956 2.6062 2.6062 1.6525 1.6525 1.2957 1.2957
1.3181 1.3181 0.4008 1.0554 1.0554 0.8887 0.8887 0.9631 0.9190 0.8581
0.8581 0.6881 0.6881 0.6359 0.6359 0.2934 0.6248 0.4909 0.4909 0.4426
0.4670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15521.99085570
-Hartree energ DENC = -21856.73533195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.67213603
PAW double counting = 19075.48046048 -18931.05877391
entropy T*S EENTRO = 0.04657096
eigenvalues EBANDS = -2155.87699803
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.23937512 eV
energy without entropy = -383.28594608 energy(sigma->0) = -383.25489878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.4332694E-04 (-0.5457851E-05)
number of electron 184.0000002 magnetization
augmentation part 6.1566619 magnetization
Broyden mixing:
rms(total) = 0.26355E-02 rms(broyden)= 0.26351E-02
rms(prec ) = 0.29348E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4498
8.3024 4.8599 2.9941 2.9941 2.6035 2.6035 1.6491 1.6491 1.3196 1.3196
1.2982 1.2982 0.4573 1.0640 1.0640 0.8901 0.8901 0.9830 0.9053 0.8556
0.8556 0.6758 0.6758 0.6451 0.6451 0.2934 0.6308 0.4906 0.4906 0.4426
0.4665 0.0811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15521.99085570
-Hartree energ DENC = -21856.70835131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.67207581
PAW double counting = 19075.48213728 -18931.06045242
entropy T*S EENTRO = 0.04617323
eigenvalues EBANDS = -2155.90356232
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.23941845 eV
energy without entropy = -383.28559168 energy(sigma->0) = -383.25480953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.5323203E-05 (-0.4095767E-06)
number of electron 184.0000002 magnetization
augmentation part 6.1566619 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15521.99085570
-Hartree energ DENC = -21856.70896432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.67213229
PAW double counting = 19075.46561237 -18931.04392650
entropy T*S EENTRO = 0.04616618
eigenvalues EBANDS = -2155.90300508
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.23942378 eV
energy without entropy = -383.28558996 energy(sigma->0) = -383.25481250
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.9892 0.7215 0.7089 0.5201
(the norm of the test charge is 1.0000)
1 -57.6165 2 -57.5490 3 -57.8005 4 -57.6919 5 -57.4585
6 -58.0306 7 -93.1982 8 -93.3788 9 -93.3194 10 -93.0452
11 -92.9976 12 -93.1667 13 -93.5900 14 -93.2929 15 -93.0417
16 -93.1400 17 -79.4942 18 -79.9454 19 -80.4093 20 -80.1253
21 -79.5072 22 -79.9203 23 -80.4980 24 -80.2846 25 -72.2207
26 -72.3976 27 -72.5436 28 -72.1375 29 -72.5388 30 -72.4559
31 -41.7300 32 -41.6644 33 -43.5444 34 -41.3612 35 -41.3059
36 -41.3835 37 -41.7178 38 -41.8000 39 -41.7427 40 -44.7574
41 -44.5594 42 -40.0772 43 -39.9758 44 -40.0425 45 -40.0415
46 -39.9525 47 -40.0315 48 -43.1081 49 -43.1221 50 -43.2327
51 -43.2462 52 -41.8281 53 -41.7278 54 -43.6191 55 -41.5960
56 -41.4515 57 -41.5160 58 -41.8125 59 -41.8688 60 -41.8056
61 -44.8082 62 -44.7201 63 -40.0593 64 -40.0147 65 -40.0998
66 -40.0519 67 -40.1192 68 -40.1262 69 -43.2454 70 -43.2161
71 -43.1921 72 -43.2052
E-fermi : -5.3909 XC(G=0): -1.0450 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0613 2.00000
2 -24.9320 2.00000
3 -24.5006 2.00000
4 -24.4208 2.00000
5 -24.2488 2.00000
6 -24.2330 2.00000
7 -23.7221 2.00000
8 -23.7070 2.00000
9 -20.7571 2.00000
10 -20.7245 2.00000
11 -20.5923 2.00000
12 -20.5400 2.00000
13 -19.7885 2.00000
14 -19.7767 2.00000
15 -17.4382 2.00000
16 -17.2895 2.00000
17 -16.9483 2.00000
18 -16.7330 2.00000
19 -16.4619 2.00000
20 -16.3296 2.00000
21 -13.7609 2.00000
22 -13.7289 2.00000
23 -13.4533 2.00000
24 -13.3431 2.00000
25 -13.0122 2.00000
26 -12.9968 2.00000
27 -12.5366 2.00000
28 -12.4291 2.00000
29 -12.4050 2.00000
30 -12.3643 2.00000
31 -11.8054 2.00000
32 -11.7882 2.00000
33 -11.6479 2.00000
34 -11.6234 2.00000
35 -11.5964 2.00000
36 -11.5199 2.00000
37 -10.7166 2.00000
38 -10.6752 2.00000
39 -10.3734 2.00000
40 -10.3139 2.00000
41 -10.1011 2.00000
42 -10.0181 2.00000
43 -9.8871 2.00000
44 -9.8512 2.00000
45 -9.8280 2.00000
46 -9.8093 2.00000
47 -9.7409 2.00000
48 -9.6446 2.00000
49 -9.5151 2.00000
50 -9.4914 2.00000
51 -9.4237 2.00000
52 -9.3720 2.00000
53 -9.2573 2.00000
54 -9.2034 2.00000
55 -9.1387 2.00000
56 -9.0997 2.00000
57 -8.8497 2.00000
58 -8.8367 2.00000
59 -8.7474 2.00000
60 -8.6714 2.00000
61 -8.6287 2.00000
62 -8.4892 2.00000
63 -8.3050 2.00000
64 -8.2883 2.00000
65 -8.2280 2.00000
66 -8.1724 2.00000
67 -8.0413 2.00000
68 -7.9746 2.00000
69 -7.8450 2.00000
70 -7.7898 2.00000
71 -7.7303 2.00000
72 -7.5958 2.00000
73 -7.4766 2.00000
74 -7.3969 2.00000
75 -7.3150 2.00000
76 -7.2897 2.00000
77 -7.2304 2.00000
78 -7.1621 2.00000
79 -7.0766 2.00000
80 -7.0470 2.00000
81 -6.8759 2.00000
82 -6.8322 2.00000
83 -6.7484 2.00000
84 -6.5624 2.00000
85 -6.2987 2.00000
86 -6.2591 2.00000
87 -6.0579 2.00003
88 -5.9931 2.00018
89 -5.7478 2.03009
90 -5.6144 2.06683
91 -5.5677 2.01700
92 -5.5218 1.88588
93 -0.9384 -0.00000
94 -0.6845 -0.00000
95 -0.5545 -0.00000
96 -0.4834 -0.00000
97 -0.3090 -0.00000
98 -0.2663 -0.00000
99 -0.1035 -0.00000
100 -0.0168 0.00000
101 0.0654 0.00000
102 0.1930 0.00000
103 0.2161 0.00000
104 0.2440 0.00000
105 0.2945 0.00000
106 0.3468 0.00000
107 0.4068 0.00000
108 0.4154 0.00000
109 0.4880 0.00000
110 0.5193 0.00000
111 0.5226 0.00000
112 0.5589 0.00000
113 0.6152 0.00000
114 0.6776 0.00000
115 0.7028 0.00000
116 0.7149 0.00000
117 0.7278 0.00000
118 0.7803 0.00000
119 0.8082 0.00000
120 0.8439 0.00000
121 0.8507 0.00000
122 0.8818 0.00000
123 0.9016 0.00000
124 0.9246 0.00000
125 0.9724 0.00000
126 1.0219 0.00000
127 1.0305 0.00000
128 1.0587 0.00000
129 1.0763 0.00000
--------------------------------------------------------------------------------------------------------
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
10.182 13.540 0.000 -0.003 -0.001 -0.001 0.011 0.004
13.540 18.003 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.318 -0.002 0.003 8.449 0.004 -0.005
-0.003 -0.004 -0.002 -4.313 -0.001 0.004 8.441 0.002
-0.001 -0.002 0.003 -0.001 -4.314 -0.005 0.002 8.441
-0.001 -0.001 8.449 0.004 -0.005 -18.667 -0.008 0.009
0.011 0.014 0.004 8.441 0.002 -0.008 -18.653 -0.004
0.004 0.006 -0.005 0.002 8.441 0.009 -0.004 -18.653
total augmentation occupancy for first ion, spin component: 1
7.291 -3.094 0.027 -0.194 -0.113 0.004 -0.030 -0.018
-3.094 1.339 -0.019 0.156 0.085 -0.002 0.017 0.010
0.027 -0.019 1.593 -0.005 0.005 0.137 0.005 -0.006
-0.194 0.156 -0.005 1.600 -0.006 0.005 0.129 0.002
-0.113 0.085 0.005 -0.006 1.599 -0.006 0.002 0.129
0.004 -0.002 0.137 0.005 -0.006 0.012 0.001 -0.001
-0.030 0.017 0.005 0.129 0.002 0.001 0.011 0.000
-0.018 0.010 -0.006 0.002 0.129 -0.001 0.000 0.011
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 3092.81730 5749.43851 6679.72275 1176.30621 1094.48973 -992.65532
Hartree 5147.89144 7782.53154 8926.57442 955.16268 930.12925 -946.37811
E(xc) -724.57975 -724.05757 -724.65762 0.63001 0.41040 0.02312
Local -10220.43948-15495.21736-17611.28679 -2089.11256 -2010.87836 1951.55552
n-local -63.11311 -64.05454 -66.22963 0.59968 0.53004 0.80665
augment 10.02902 9.35382 11.85101 -2.18788 -0.59443 -0.49531
Kinetic 2736.37428 2721.40027 2760.68432 -43.76314 -14.87471 -12.24965
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.2575547 -7.8425913 -10.5787947 -2.3649923 -0.7880846 0.6069098
in kB -1.4700074 -1.3961358 -1.8832339 -0.4210152 -0.1402946 0.1080419
external PRESSURE = -1.5831257 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.985E+02 -.163E+02 0.115E+03 -.971E+02 0.160E+02 -.112E+03 -.150E+01 0.329E+00 -.342E+01 -.741E-02 -.315E-02 0.193E-02
-.185E+02 0.129E+03 -.823E+02 0.168E+02 -.126E+03 0.815E+02 0.172E+01 -.246E+01 0.775E+00 -.777E-02 -.148E-02 0.130E-02
-.287E+02 -.517E+01 0.489E+02 0.264E+02 0.736E+01 -.486E+02 0.268E+01 -.238E+01 -.345E+00 -.892E-02 -.368E-02 0.320E-02
-.732E+02 -.485E+01 0.128E+03 0.720E+02 0.338E+01 -.124E+03 0.119E+01 0.146E+01 -.333E+01 -.237E-02 -.640E-02 0.308E-03
0.622E+02 0.624E+02 -.749E+02 -.590E+02 -.628E+02 0.743E+02 -.333E+01 0.323E+00 0.666E+00 -.537E-02 -.402E-02 0.363E-02
0.114E+03 0.960E+02 0.772E+02 -.111E+03 -.958E+02 -.764E+02 -.296E+01 -.198E+00 -.838E+00 -.315E-02 -.128E-02 -.137E-03
0.188E+02 0.219E+02 -.473E+01 -.151E+02 -.220E+02 0.470E+01 -.363E+01 0.119E+00 0.288E-01 -.837E-02 -.358E-02 0.194E-02
0.242E+02 -.357E+02 0.575E+02 -.225E+02 0.318E+02 -.587E+02 -.174E+01 0.392E+01 0.111E+01 -.724E-02 -.249E-02 0.216E-02
0.179E+03 -.127E+03 -.132E+02 -.181E+03 0.129E+03 0.138E+02 0.227E+01 -.205E+01 -.581E+00 -.925E-02 -.134E-01 0.429E-02
0.948E+02 0.764E+02 -.135E+03 -.952E+02 -.773E+02 0.137E+03 0.379E+00 0.887E+00 -.223E+01 -.843E-04 0.578E-02 -.104E-01
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-.172E+02 0.395E+02 0.968E+01 0.144E+02 -.425E+02 -.926E+01 0.313E+01 0.285E+01 -.454E+00 -.307E-02 -.667E-02 0.385E-02
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0.330E+02 -.106E+02 0.324E+02 -.360E+02 0.140E+02 -.363E+02 0.290E+01 -.331E+01 0.358E+01 -.172E-02 -.117E-02 0.812E-03
0.977E+01 -.885E+01 -.762E+02 -.101E+02 0.112E+02 0.812E+02 0.388E+00 -.238E+01 -.486E+01 -.125E-02 -.886E-03 0.102E-02
0.437E+02 0.648E+02 -.198E+02 -.464E+02 -.698E+02 0.201E+02 0.280E+01 0.469E+01 -.141E+00 -.110E-02 -.522E-03 0.657E-03
0.366E+02 0.773E+02 0.166E+02 -.380E+02 -.825E+02 -.169E+02 0.142E+01 0.518E+01 0.337E+00 -.707E-03 -.224E-03 0.155E-04
0.354E+02 -.639E+01 0.690E+02 -.368E+02 0.872E+01 -.736E+02 0.142E+01 -.233E+01 0.460E+01 -.905E-03 -.242E-03 -.374E-03
0.569E+02 0.542E+01 -.224E+02 -.599E+02 -.321E+01 0.263E+02 0.304E+01 -.221E+01 -.386E+01 -.102E-02 -.263E-03 0.218E-03
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0.153E+02 0.307E+02 0.111E+03 -.184E+02 -.315E+02 -.119E+03 0.317E+01 0.810E+00 0.764E+01 -.401E-03 -.260E-03 -.354E-03
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-.706E+02 0.155E+01 0.335E+02 0.726E+02 -.156E+01 -.359E+02 -.197E+01 0.105E-01 0.237E+01 0.407E-02 -.449E-02 0.299E-02
0.111E+02 -.523E+02 -.265E+02 -.128E+02 0.548E+02 0.268E+02 0.170E+01 -.253E+01 -.264E+00 0.297E-02 0.142E-03 0.371E-02
0.519E+00 0.132E+02 -.524E+02 -.155E+01 -.154E+02 0.543E+02 0.104E+01 0.219E+01 -.193E+01 0.281E-02 0.104E-02 0.218E-02
0.251E+02 -.371E+02 0.166E+01 -.281E+02 0.371E+02 -.144E+01 0.298E+01 0.867E-02 -.217E+00 -.675E-02 0.583E-03 0.675E-02
-.230E+02 -.653E+02 0.810E+00 0.240E+02 0.681E+02 -.281E+00 -.102E+01 -.286E+01 -.522E+00 0.136E-02 0.591E-02 0.742E-02
0.180E+02 0.316E+02 0.665E+02 -.215E+02 -.369E+02 -.697E+02 0.349E+01 0.533E+01 0.323E+01 -.940E-02 -.162E-01 -.874E-02
-.897E+02 -.254E+02 0.535E+02 0.963E+02 0.260E+02 -.560E+02 -.662E+01 -.577E+00 0.261E+01 0.194E-01 0.412E-03 -.673E-02
-.791E+02 0.416E+02 -.380E+02 0.837E+02 -.469E+02 0.400E+02 -.452E+01 0.528E+01 -.200E+01 -.423E-02 0.654E-02 -.395E-03
-.678E+02 -.733E+02 0.138E+02 0.715E+02 0.790E+02 -.167E+02 -.358E+01 -.561E+01 0.282E+01 -.293E-02 -.615E-02 0.589E-02
-----------------------------------------------------------------------------------------------
-.416E+02 0.210E+02 0.928E+02 0.213E-12 -.313E-12 -.139E-12 0.417E+02 -.208E+02 -.930E+02 -.110E+00 -.144E+00 0.241E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.81285 10.61394 6.34934 -0.086046 0.028303 -0.003470
11.19113 8.43379 8.54594 -0.003934 0.005693 -0.002958
13.90108 10.36866 6.17928 0.301218 -0.198427 -0.026203
17.44640 7.04034 4.62964 0.037424 -0.022338 -0.031902
15.57365 7.82025 6.95308 -0.183974 -0.025391 0.048456
15.14058 5.04614 4.00613 0.000285 0.002468 -0.000126
10.24090 9.95366 8.01536 0.005005 -0.002668 0.002366
12.44740 11.48788 6.27995 -0.061309 0.091492 -0.038688
7.08374 9.62476 8.35473 -0.006651 0.023792 -0.007320
5.41449 7.96546 10.20353 0.000345 -0.016811 0.012741
6.96293 6.65090 7.86552 0.000969 -0.007337 0.015341
17.31766 7.69693 6.38894 0.274804 -0.077085 -0.027877
16.96743 5.25895 4.35985 -0.007687 -0.011061 0.002141
19.29344 10.10597 6.88808 -0.062156 -0.005535 -0.001309
19.02753 12.28498 8.95183 -0.185596 -0.078572 -0.045813
18.11075 12.80275 6.11491 0.013311 -0.019236 -0.201455
10.33974 11.15916 9.14339 -0.002843 0.005505 0.003543
8.65324 9.51435 7.89578 0.034082 -0.000317 -0.003390
12.51671 12.34597 7.71684 -0.102136 0.135217 0.080622
12.47095 12.48502 4.95859 -0.157123 0.251443 -0.153390
18.17809 6.72594 7.40637 0.275900 -0.092009 0.050031
17.97735 9.21000 6.45730 0.026728 -0.002857 0.022129
17.42268 4.48539 5.77421 -0.005554 -0.000256 0.002224
17.85746 4.51790 3.16207 0.006145 -0.004333 -0.006860
6.49523 8.05061 8.82601 -0.001840 0.001806 -0.002967
6.99951 6.89961 6.16234 -0.004200 0.003940 -0.002352
3.98853 8.93195 10.09668 0.008469 -0.002388 -0.004606
18.82538 11.72707 7.29432 0.048099 0.001198 0.099352
18.44372 12.41804 4.46482 0.019355 -0.038137 0.003878
20.60800 12.67910 9.49657 -0.014969 0.021708 0.030257
10.79999 9.80515 5.59825 0.028413 0.030580 0.006668
10.06461 11.35522 6.01900 -0.089889 -0.007644 -0.008388
11.05325 11.80212 8.94746 0.001380 -0.000493 0.003262
11.09108 7.61375 7.81841 -0.000098 0.000930 0.003279
10.81106 8.07227 9.51340 0.000304 -0.001541 0.001578
12.26282 8.65316 8.67012 -0.008255 -0.002245 -0.002693
14.88458 10.86064 6.18446 -0.021255 0.219136 -0.026609
13.87637 9.72408 5.28828 -0.142084 0.073733 -0.092022
13.91533 9.70081 7.04352 -0.170805 0.008107 0.168097
13.27547 12.93142 7.86569 0.010862 0.022365 0.007867
13.32959 12.65196 4.53998 -0.016392 0.010131 0.014678
6.91127 10.53877 9.52425 -0.003756 -0.003978 0.001743
6.31933 10.15706 7.18884 -0.003943 -0.003688 0.000324
5.02785 6.53106 10.32626 0.000677 0.006140 0.002551
6.10545 8.45194 11.43227 0.005293 0.004936 -0.002894
8.34039 6.21752 8.24008 0.001768 -0.000465 -0.002422
5.96926 5.58323 8.17139 -0.004416 -0.004281 -0.003055
7.79284 7.37893 5.74355 0.003924 0.003250 -0.007473
6.14504 7.11245 5.65282 -0.006297 0.005302 -0.008379
3.98340 9.88398 10.45282 -0.000753 0.004045 -0.002822
3.30865 8.81228 9.34980 0.000829 0.003741 0.004311
16.86374 7.67505 3.93924 0.009056 0.005067 0.028400
18.50588 7.14277 4.33506 0.006834 -0.003961 -0.022715
18.11600 5.78574 7.14290 0.040956 -0.082197 0.021106
15.02787 8.44836 6.26193 -0.078475 0.111728 -0.299477
15.49600 8.30254 7.93464 0.066240 -0.069042 0.162685
15.02702 6.87528 6.97647 0.095604 -0.371579 0.145494
14.86109 3.98384 3.93684 0.008396 -0.003411 0.002162
14.86266 5.52859 3.05548 -0.007624 0.001109 -0.000638
14.52805 5.50295 4.79802 0.000452 -0.001306 0.002509
17.50683 3.51873 5.74079 0.004403 0.007583 -0.003752
17.46251 4.43769 2.28076 -0.001914 0.000049 -0.005111
19.95448 9.53303 8.09928 -0.007514 -0.003441 -0.014317
20.24520 10.10069 5.73886 -0.004508 -0.009265 -0.005261
18.19659 13.52413 9.04909 0.024923 -0.007071 -0.007098
18.53130 11.22319 9.87434 0.020778 0.016443 -0.010153
16.61686 12.78590 6.22298 0.000077 0.004341 0.013562
18.61975 14.18051 6.37956 -0.004067 -0.005899 0.014614
17.95336 11.64746 4.01285 0.026116 0.061503 0.049247
19.39344 12.48825 4.09998 -0.084508 -0.002105 0.052580
21.24640 11.93550 9.76227 0.068347 -0.059970 0.028824
21.11375 13.45902 9.08790 0.064798 0.075557 -0.022658
-----------------------------------------------------------------------------------
total drift: 0.000938 0.032742 -0.001380
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.2394237751 eV
energy without entropy= -383.2855899594 energy(sigma->0) = -383.25481250
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.496 0.013 2.180
2 0.672 1.504 0.017 2.193
3 0.677 1.522 0.018 2.216
4 0.672 1.492 0.013 2.177
5 0.677 1.532 0.018 2.227
6 0.672 1.504 0.017 2.193
7 0.666 0.959 0.334 1.959
8 0.674 0.978 0.330 1.982
9 0.675 0.965 0.273 1.913
10 0.678 0.982 0.237 1.897
11 0.680 0.981 0.235 1.896
12 0.669 0.971 0.342 1.983
13 0.672 0.958 0.318 1.949
14 0.674 0.965 0.271 1.910
15 0.678 0.982 0.238 1.898
16 0.679 0.978 0.239 1.895
17 1.244 2.948 0.010 4.202
18 1.233 2.980 0.004 4.217
19 1.242 2.952 0.010 4.204
20 1.245 2.948 0.011 4.204
21 1.245 2.951 0.011 4.206
22 1.235 2.972 0.005 4.212
23 1.242 2.951 0.010 4.203
24 1.245 2.945 0.010 4.200
25 0.976 2.189 0.006 3.171
26 0.963 2.237 0.014 3.214
27 0.962 2.237 0.014 3.212
28 0.974 2.199 0.006 3.178
29 0.962 2.235 0.014 3.211
30 0.964 2.239 0.014 3.217
31 0.159 0.002 0.000 0.161
32 0.158 0.002 0.000 0.161
33 0.149 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.163
38 0.162 0.002 0.000 0.165
39 0.164 0.002 0.000 0.166
40 0.154 0.006 0.000 0.161
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.150 0.006 0.000 0.156
55 0.167 0.003 0.000 0.169
56 0.162 0.002 0.000 0.164
57 0.163 0.002 0.000 0.166
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.164
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.153
69 0.160 0.004 0.000 0.165
70 0.160 0.004 0.000 0.164
71 0.161 0.004 0.000 0.165
72 0.162 0.004 0.000 0.166
--------------------------------------------------
tot 33.12 55.86 3.06 92.04
total amount of memory used by VASP MPI-rank0 1508491. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8013. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 310.962
User time (sec): 305.631
System time (sec): 5.331
Elapsed time (sec): 310.987
Maximum memory used (kb): 2933404.
Average memory used (kb): N/A
Minor page faults: 279006
Major page faults: 0
Voluntary context switches: 3408