./iterations/neb0_image02_iter2_OUTCAR.out output for 3: 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
running
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 2024.09.28 22:40:55
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 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
NPAR = 3
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 0.205 0.529 0.310- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.257 0.399 0.261- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.127 0.457 0.211- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.655 0.637 0.503- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.559 0.579 0.504- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.605 0.774 0.503- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.259 0.492 0.268- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.158 0.537 0.229- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.350 0.541 0.344- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.440 0.476 0.345- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.365 0.424 0.468- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.616 0.573 0.455- 22 1.65 21 1.65 5 1.87 4 1.88
13 0.653 0.724 0.458- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.646 0.421 0.451- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.581 0.319 0.381- 66 1.49 65 1.49 30 1.73 28 1.75
16 0.576 0.365 0.576- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.272 0.525 0.170- 33 0.98 7 1.65
18 0.299 0.512 0.339- 9 1.65 7 1.65
19 0.183 0.563 0.135- 40 0.97 8 1.68
20 0.123 0.598 0.256- 41 0.97 8 1.67
21 0.613 0.582 0.345- 54 0.98 12 1.65
22 0.635 0.499 0.479- 14 1.64 12 1.65
23 0.648 0.713 0.348- 61 0.97 13 1.68
24 0.700 0.765 0.474- 62 0.97 13 1.67
25 0.385 0.478 0.386- 10 1.74 9 1.75 11 1.76
26 0.336 0.462 0.554- 48 1.02 49 1.02 11 1.73
27 0.462 0.556 0.351- 51 1.02 50 1.02 10 1.73
28 0.601 0.368 0.469- 14 1.74 15 1.75 16 1.76
29 0.611 0.384 0.663- 69 1.02 70 1.02 16 1.72
30 0.616 0.257 0.344- 71 1.02 72 1.02 15 1.73
31 0.193 0.500 0.368- 1 1.10
32 0.213 0.580 0.334- 1 1.10
33 0.246 0.545 0.140- 17 0.98
34 0.252 0.376 0.327- 2 1.10
35 0.289 0.380 0.234- 2 1.10
36 0.230 0.381 0.216- 2 1.10
37 0.100 0.464 0.161- 3 1.10
38 0.111 0.440 0.273- 3 1.10
39 0.149 0.418 0.187- 3 1.10
40 0.164 0.586 0.091- 19 0.97
41 0.095 0.586 0.282- 20 0.97
42 0.367 0.561 0.254- 9 1.49
43 0.349 0.600 0.405- 9 1.49
44 0.464 0.424 0.397- 10 1.50
45 0.442 0.459 0.248- 10 1.49
46 0.333 0.375 0.428- 11 1.49
47 0.404 0.390 0.508- 11 1.49
48 0.304 0.478 0.543- 26 1.02
49 0.352 0.492 0.598- 26 1.02
50 0.485 0.571 0.305- 27 1.02
51 0.467 0.578 0.411- 27 1.02
52 0.651 0.639 0.576- 4 1.10
53 0.689 0.618 0.490- 4 1.10
54 0.626 0.624 0.323- 21 0.98
55 0.559 0.569 0.576- 5 1.10
56 0.536 0.542 0.472- 5 1.10
57 0.544 0.629 0.493- 5 1.10
58 0.604 0.825 0.473- 6 1.10
59 0.607 0.780 0.576- 6 1.10
60 0.573 0.750 0.488- 6 1.10
61 0.656 0.750 0.310- 23 0.97
62 0.701 0.800 0.518- 24 0.97
63 0.657 0.416 0.355- 14 1.50
64 0.685 0.400 0.506- 14 1.49
65 0.539 0.287 0.414- 15 1.49
66 0.573 0.362 0.301- 15 1.49
67 0.539 0.415 0.582- 16 1.49
68 0.559 0.296 0.588- 16 1.49
69 0.618 0.433 0.678- 29 1.02
70 0.638 0.355 0.676- 29 1.02
71 0.641 0.268 0.299- 30 1.02
72 0.626 0.219 0.385- 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)
0.205092750 0.528695490 0.309849100
0.257058400 0.398532450 0.260988660
0.126860100 0.457492580 0.211098040
0.655103830 0.637108370 0.502856150
0.558511420 0.579412160 0.503950850
0.605161420 0.774196600 0.502703890
0.259033890 0.491730360 0.267999350
0.158386780 0.537220400 0.228879270
0.350477970 0.540908170 0.344065160
0.439671450 0.476475870 0.344867020
0.364838050 0.423814740 0.468499990
0.615611380 0.573267960 0.454921570
0.652736290 0.723745340 0.457989220
0.645922880 0.420651030 0.451299820
0.581032280 0.319257300 0.380907690
0.575931410 0.365162270 0.575930730
0.271657650 0.524943570 0.170258910
0.298978090 0.511997230 0.339017430
0.182890210 0.563013070 0.134575050
0.123041490 0.598388640 0.255708380
0.613345290 0.581546650 0.345275760
0.635297140 0.498508880 0.479193070
0.648415500 0.713012670 0.347536830
0.700382210 0.765101950 0.473664920
0.385223670 0.478000700 0.385699970
0.335724510 0.461647470 0.553906300
0.461643670 0.556209170 0.351052570
0.600588130 0.368456560 0.469423180
0.611129820 0.383914750 0.662874300
0.616081220 0.256564000 0.343648650
0.193474400 0.500102660 0.368356040
0.212906870 0.579534080 0.334051200
0.246075520 0.544930230 0.139517680
0.251902960 0.375598240 0.326876310
0.288784510 0.379559800 0.234191110
0.230282640 0.381436070 0.216276060
0.100337920 0.463653880 0.161049640
0.111327300 0.439727640 0.273269080
0.149267980 0.417694020 0.187471880
0.164412860 0.586125020 0.091334680
0.094664730 0.586010830 0.281816250
0.366875690 0.560896140 0.254131120
0.349346010 0.599793120 0.405155290
0.463681890 0.424046610 0.397483600
0.441771990 0.459150370 0.248049410
0.333352340 0.374644440 0.428241140
0.404304950 0.389579540 0.507816880
0.304101490 0.478107590 0.542972470
0.351748170 0.492011920 0.597937940
0.484502320 0.571124230 0.304992860
0.467460560 0.578334300 0.411015810
0.650964250 0.638649050 0.575932260
0.689164490 0.618284190 0.490396370
0.625644910 0.623909540 0.323472330
0.558691830 0.569437660 0.576096380
0.536431100 0.542466880 0.472173320
0.544090440 0.629386270 0.493132810
0.604415340 0.824635070 0.473331750
0.607226010 0.779720960 0.575634600
0.573099520 0.750028730 0.487503150
0.656467500 0.750387970 0.309583930
0.700711630 0.800152250 0.518281380
0.657469890 0.415585040 0.354570540
0.685101010 0.400265430 0.506086340
0.539261480 0.287224240 0.413800330
0.572874940 0.362109230 0.301332410
0.538745310 0.414553860 0.582103670
0.558711720 0.295761950 0.587629960
0.617713410 0.432505090 0.677835650
0.638141470 0.354804350 0.675962480
0.640701610 0.267612670 0.299401490
0.625638010 0.218785410 0.384898700
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)
0.20509275 0.52869549 0.30984910
0.25705840 0.39853245 0.26098866
0.12686010 0.45749258 0.21109804
0.65510383 0.63710837 0.50285615
0.55851142 0.57941216 0.50395085
0.60516142 0.77419660 0.50270389
0.25903389 0.49173036 0.26799935
0.15838678 0.53722040 0.22887927
0.35047797 0.54090817 0.34406516
0.43967145 0.47647587 0.34486702
0.36483805 0.42381474 0.46849999
0.61561138 0.57326796 0.45492157
0.65273629 0.72374534 0.45798922
0.64592288 0.42065103 0.45129982
0.58103228 0.31925730 0.38090769
0.57593141 0.36516227 0.57593073
0.27165765 0.52494357 0.17025891
0.29897809 0.51199723 0.33901743
0.18289021 0.56301307 0.13457505
0.12304149 0.59838864 0.25570838
0.61334529 0.58154665 0.34527576
0.63529714 0.49850888 0.47919307
0.64841550 0.71301267 0.34753683
0.70038221 0.76510195 0.47366492
0.38522367 0.47800070 0.38569997
0.33572451 0.46164747 0.55390630
0.46164367 0.55620917 0.35105257
0.60058813 0.36845656 0.46942318
0.61112982 0.38391475 0.66287430
0.61608122 0.25656400 0.34364865
0.19347440 0.50010266 0.36835604
0.21290687 0.57953408 0.33405120
0.24607552 0.54493023 0.13951768
0.25190296 0.37559824 0.32687631
0.28878451 0.37955980 0.23419111
0.23028264 0.38143607 0.21627606
0.10033792 0.46365388 0.16104964
0.11132730 0.43972764 0.27326908
0.14926798 0.41769402 0.18747188
0.16441286 0.58612502 0.09133468
0.09466473 0.58601083 0.28181625
0.36687569 0.56089614 0.25413112
0.34934601 0.59979312 0.40515529
0.46368189 0.42404661 0.39748360
0.44177199 0.45915037 0.24804941
0.33335234 0.37464444 0.42824114
0.40430495 0.38957954 0.50781688
0.30410149 0.47810759 0.54297247
0.35174817 0.49201192 0.59793794
0.48450232 0.57112423 0.30499286
0.46746056 0.57833430 0.41101581
0.65096425 0.63864905 0.57593226
0.68916449 0.61828419 0.49039637
0.62564491 0.62390954 0.32347233
0.55869183 0.56943766 0.57609638
0.53643110 0.54246688 0.47217332
0.54409044 0.62938627 0.49313281
0.60441534 0.82463507 0.47333175
0.60722601 0.77972096 0.57563460
0.57309952 0.75002873 0.48750315
0.65646750 0.75038797 0.30958393
0.70071163 0.80015225 0.51828138
0.65746989 0.41558504 0.35457054
0.68510101 0.40026543 0.50608634
0.53926148 0.28722424 0.41380033
0.57287494 0.36210923 0.30133241
0.53874531 0.41455386 0.58210367
0.55871172 0.29576195 0.58762996
0.61771341 0.43250509 0.67783565
0.63814147 0.35480435 0.67596248
0.64070161 0.26761267 0.29940149
0.62563801 0.21878541 0.38489870
position of ions in cartesian coordinates (Angst):
6.15278250 10.57390980 4.64773650
7.71175200 7.97064900 3.91482990
3.80580300 9.14985160 3.16647060
19.65311490 12.74216740 7.54284225
16.75534260 11.58824320 7.55926275
18.15484260 15.48393200 7.54055835
7.77101670 9.83460720 4.01999025
4.75160340 10.74440800 3.43318905
10.51433910 10.81816340 5.16097740
13.19014350 9.52951740 5.17300530
10.94514150 8.47629480 7.02749985
18.46834140 11.46535920 6.82382355
19.58208870 14.47490680 6.86983830
19.37768640 8.41302060 6.76949730
17.43096840 6.38514600 5.71361535
17.27794230 7.30324540 8.63896095
8.14972950 10.49887140 2.55388365
8.96934270 10.23994460 5.08526145
5.48670630 11.26026140 2.01862575
3.69124470 11.96777280 3.83562570
18.40035870 11.63093300 5.17913640
19.05891420 9.97017760 7.18789605
19.45246500 14.26025340 5.21305245
21.01146630 15.30203900 7.10497380
11.55671010 9.56001400 5.78549955
10.07173530 9.23294940 8.30859450
13.84931010 11.12418340 5.26578855
18.01764390 7.36913120 7.04134770
18.33389460 7.67829500 9.94311450
18.48243660 5.13128000 5.15472975
5.80423200 10.00205320 5.52534060
6.38720610 11.59068160 5.01076800
7.38226560 10.89860460 2.09276520
7.55708880 7.51196480 4.90314465
8.66353530 7.59119600 3.51286665
6.90847920 7.62872140 3.24414090
3.01013760 9.27307760 2.41574460
3.33981900 8.79455280 4.09903620
4.47803940 8.35388040 2.81207820
4.93238580 11.72250040 1.37002020
2.83994190 11.72021660 4.22724375
11.00627070 11.21792280 3.81196680
10.48038030 11.99586240 6.07732935
13.91045670 8.48093220 5.96225400
13.25315970 9.18300740 3.72074115
10.00057020 7.49288880 6.42361710
12.12914850 7.79159080 7.61725320
9.12304470 9.56215180 8.14458705
10.55244510 9.84023840 8.96906910
14.53506960 11.42248460 4.57489290
14.02381680 11.56668600 6.16523715
19.52892750 12.77298100 8.63898390
20.67493470 12.36568380 7.35594555
18.76934730 12.47819080 4.85208495
16.76075490 11.38875320 8.64144570
16.09293300 10.84933760 7.08259980
16.32271320 12.58772540 7.39699215
18.13246020 16.49270140 7.09997625
18.21678030 15.59441920 8.63451900
17.19298560 15.00057460 7.31254725
19.69402500 15.00775940 4.64375895
21.02134890 16.00304500 7.77422070
19.72409670 8.31170080 5.31855810
20.55303030 8.00530860 7.59129510
16.17784440 5.74448480 6.20700495
17.18624820 7.24218460 4.51998615
16.16235930 8.29107720 8.73155505
16.76135160 5.91523900 8.81444940
18.53140230 8.65010180 10.16753475
19.14424410 7.09608700 10.13943720
19.22104830 5.35225340 4.49102235
18.76914030 4.37570820 5.77348050
--------------------------------------------------------------------------------------------------------
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 563016. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7984. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. 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 2391
Maximum index for augmentation-charges 1425 (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 : 330
total energy-change (2. order) : 0.1447947E+04 (-0.4419234E+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 = 13992.89539934
-Hartree energ DENC = -19511.50801152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.77068289
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00752314
eigenvalues EBANDS = -1103.06840262
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1447.94714342 eV
energy without entropy = 1447.93962028 energy(sigma->0) = 1447.94463570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1223518E+04 (-0.1146954E+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 = 13992.89539934
-Hartree energ DENC = -19511.50801152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.77068289
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05686232
eigenvalues EBANDS = -2326.63617297
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.42871224 eV
energy without entropy = 224.37184993 energy(sigma->0) = 224.40975814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5872561E+03 (-0.5841225E+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 = 13992.89539934
-Hartree energ DENC = -19511.50801152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.77068289
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03483411
eigenvalues EBANDS = -2913.87020917
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.82735216 eV
energy without entropy = -362.86218627 energy(sigma->0) = -362.83896353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7061814E+02 (-0.7037971E+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 = 13992.89539934
-Hartree energ DENC = -19511.50801152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.77068289
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03929875
eigenvalues EBANDS = -2984.49281648
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.44549483 eV
energy without entropy = -433.48479358 energy(sigma->0) = -433.45859441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1584164E+01 (-0.1581564E+01)
number of electron 184.0000032 magnetization
augmentation part 8.2854343 magnetization
Broyden mixing:
rms(total) = 0.42602E+01 rms(broyden)= 0.42578E+01
rms(prec ) = 0.44203E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.89539934
-Hartree energ DENC = -19511.50801152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.77068289
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03948452
eigenvalues EBANDS = -2986.07716637
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.02965896 eV
energy without entropy = -435.06914347 energy(sigma->0) = -435.04282046
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4594474E+02 (-0.1479880E+02)
number of electron 184.0000027 magnetization
augmentation part 6.3913877 magnetization
Broyden mixing:
rms(total) = 0.20791E+01 rms(broyden)= 0.20784E+01
rms(prec ) = 0.21176E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1506
1.1506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.89539934
-Hartree energ DENC = -19940.13803742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.07575226
PAW double counting = 10120.89288686 -9975.39993440
entropy T*S EENTRO = 0.04949959
eigenvalues EBANDS = -2531.70219353
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.08492171 eV
energy without entropy = -389.13442130 energy(sigma->0) = -389.10142157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3462857E+01 (-0.1355979E+01)
number of electron 184.0000027 magnetization
augmentation part 6.1001245 magnetization
Broyden mixing:
rms(total) = 0.10401E+01 rms(broyden)= 0.10398E+01
rms(prec ) = 0.10653E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2882
1.2882 1.2882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.89539934
-Hartree energ DENC = -20082.90436829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.28091576
PAW double counting = 15009.96844669 -14865.19559129
entropy T*S EENTRO = 0.02752448
eigenvalues EBANDS = -2392.93609667
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.62206438 eV
energy without entropy = -385.64958887 energy(sigma->0) = -385.63123921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1477168E+01 (-0.2098373E+00)
number of electron 184.0000028 magnetization
augmentation part 6.1954104 magnetization
Broyden mixing:
rms(total) = 0.43193E+00 rms(broyden)= 0.43185E+00
rms(prec ) = 0.45148E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4727
2.2682 1.0749 1.0749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.89539934
-Hartree energ DENC = -20156.27853055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.27657759
PAW double counting = 17232.45648132 -17087.89450977
entropy T*S EENTRO = 0.04150932
eigenvalues EBANDS = -2321.88352876
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.14489592 eV
energy without entropy = -384.18640523 energy(sigma->0) = -384.15873236
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.5378358E+00 (-0.1708930E+00)
number of electron 184.0000027 magnetization
augmentation part 6.1675314 magnetization
Broyden mixing:
rms(total) = 0.14063E+00 rms(broyden)= 0.14047E+00
rms(prec ) = 0.15944E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3062
2.2841 1.0967 0.9220 0.9220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.89539934
-Hartree energ DENC = -20238.75184046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.46037069
PAW double counting = 18907.01344735 -18762.75866776
entropy T*S EENTRO = 0.02590623
eigenvalues EBANDS = -2242.73338115
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60706016 eV
energy without entropy = -383.63296639 energy(sigma->0) = -383.61569557
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.6363698E-01 (-0.4026027E-01)
number of electron 184.0000026 magnetization
augmentation part 6.1601164 magnetization
Broyden mixing:
rms(total) = 0.10243E+00 rms(broyden)= 0.10225E+00
rms(prec ) = 0.11920E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1957
2.3092 1.1055 1.0165 0.7738 0.7738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.89539934
-Hartree energ DENC = -20254.93957710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.87627004
PAW double counting = 18967.00393397 -18822.71862838
entropy T*S EENTRO = 0.02954991
eigenvalues EBANDS = -2226.93207655
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54342318 eV
energy without entropy = -383.57297309 energy(sigma->0) = -383.55327315
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3339752E-01 (-0.1683211E-01)
number of electron 184.0000027 magnetization
augmentation part 6.1553526 magnetization
Broyden mixing:
rms(total) = 0.91492E-01 rms(broyden)= 0.91334E-01
rms(prec ) = 0.10875E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1897
2.2477 1.3465 1.1080 1.1080 0.9068 0.4212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.89539934
-Hartree energ DENC = -20264.68698899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.10490877
PAW double counting = 18997.60682520 -18853.29756624
entropy T*S EENTRO = 0.04128298
eigenvalues EBANDS = -2217.41559230
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51002566 eV
energy without entropy = -383.55130864 energy(sigma->0) = -383.52378665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1942459E-01 (-0.2300848E-01)
number of electron 184.0000028 magnetization
augmentation part 6.1582431 magnetization
Broyden mixing:
rms(total) = 0.87732E-01 rms(broyden)= 0.87484E-01
rms(prec ) = 0.10079E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1391
2.0600 1.9093 1.0631 1.0631 0.7606 0.7606 0.3575
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.89539934
-Hartree energ DENC = -20280.06523419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.34321290
PAW double counting = 18982.65569948 -18838.28775429
entropy T*S EENTRO = 0.04338428
eigenvalues EBANDS = -2202.31701417
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49060106 eV
energy without entropy = -383.53398535 energy(sigma->0) = -383.50506249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1411182E-01 (-0.1728034E-01)
number of electron 184.0000026 magnetization
augmentation part 6.1536092 magnetization
Broyden mixing:
rms(total) = 0.74244E-01 rms(broyden)= 0.73968E-01
rms(prec ) = 0.87128E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1070
2.1131 2.1131 1.0818 1.0818 0.8122 0.8122 0.4209 0.4209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.89539934
-Hartree energ DENC = -20289.78560753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.52120023
PAW double counting = 18973.79649658 -18829.40632838
entropy T*S EENTRO = 0.04510487
eigenvalues EBANDS = -2192.78445995
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47648925 eV
energy without entropy = -383.52159412 energy(sigma->0) = -383.49152420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1412810E-01 (-0.7023637E-02)
number of electron 184.0000027 magnetization
augmentation part 6.1524618 magnetization
Broyden mixing:
rms(total) = 0.41683E-01 rms(broyden)= 0.41515E-01
rms(prec ) = 0.52092E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2032
2.5546 2.5546 1.0900 1.0900 0.9580 0.9580 0.8219 0.4010 0.4010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.89539934
-Hartree energ DENC = -20300.37227332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.69418900
PAW double counting = 18967.52941176 -18823.11613499
entropy T*S EENTRO = 0.04349668
eigenvalues EBANDS = -2182.37815521
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46236115 eV
energy without entropy = -383.50585783 energy(sigma->0) = -383.47686004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.2186186E-02 (-0.2065800E-02)
number of electron 184.0000027 magnetization
augmentation part 6.1501078 magnetization
Broyden mixing:
rms(total) = 0.37468E-01 rms(broyden)= 0.37309E-01
rms(prec ) = 0.44573E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2043
2.8551 2.6475 1.1216 1.1216 1.0635 0.9282 0.9282 0.4910 0.4431 0.4431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.89539934
-Hartree energ DENC = -20318.17540137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.95087433
PAW double counting = 18945.01724706 -18800.56755882
entropy T*S EENTRO = 0.04413976
eigenvalues EBANDS = -2164.86658085
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46017496 eV
energy without entropy = -383.50431472 energy(sigma->0) = -383.47488821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.3323716E-02 (-0.1863067E-02)
number of electron 184.0000027 magnetization
augmentation part 6.1494208 magnetization
Broyden mixing:
rms(total) = 0.21799E-01 rms(broyden)= 0.21724E-01
rms(prec ) = 0.27197E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2121
3.3303 2.5249 0.9822 0.9822 1.1427 1.1427 1.0217 0.6694 0.6694 0.4336
0.4336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.89539934
-Hartree energ DENC = -20325.95397625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.04233024
PAW double counting = 18931.89899324 -18787.44145696
entropy T*S EENTRO = 0.04470875
eigenvalues EBANDS = -2157.19120264
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46349868 eV
energy without entropy = -383.50820743 energy(sigma->0) = -383.47840159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.6957245E-02 (-0.2715509E-03)
number of electron 184.0000027 magnetization
augmentation part 6.1484817 magnetization
Broyden mixing:
rms(total) = 0.16551E-01 rms(broyden)= 0.16525E-01
rms(prec ) = 0.20693E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2770
3.8393 2.4788 1.5736 1.0219 1.0219 1.1497 1.1497 0.8543 0.8543 0.4561
0.4561 0.4681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.89539934
-Hartree energ DENC = -20332.69864798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10032886
PAW double counting = 18918.81881691 -18774.35515540
entropy T*S EENTRO = 0.04579177
eigenvalues EBANDS = -2150.51869501
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47045592 eV
energy without entropy = -383.51624769 energy(sigma->0) = -383.48571985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1133461E-01 (-0.3453635E-03)
number of electron 184.0000027 magnetization
augmentation part 6.1474923 magnetization
Broyden mixing:
rms(total) = 0.12076E-01 rms(broyden)= 0.12011E-01
rms(prec ) = 0.14715E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2650
4.0362 2.4875 1.7694 1.0505 1.0505 1.1367 1.1367 0.8699 0.7719 0.7719
0.4521 0.4521 0.4599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.89539934
-Hartree energ DENC = -20340.56184281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15457993
PAW double counting = 18908.84682183 -18764.38203636
entropy T*S EENTRO = 0.04831305
eigenvalues EBANDS = -2142.72473112
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48179054 eV
energy without entropy = -383.53010358 energy(sigma->0) = -383.49789488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.5932142E-02 (-0.2176440E-03)
number of electron 184.0000027 magnetization
augmentation part 6.1479425 magnetization
Broyden mixing:
rms(total) = 0.10523E-01 rms(broyden)= 0.10507E-01
rms(prec ) = 0.12837E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1861
4.0383 2.4861 1.7663 1.0500 1.0500 1.1395 1.1395 0.8489 0.7898 0.7898
0.4529 0.4529 0.4621 0.1400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.89539934
-Hartree energ DENC = -20343.20343800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15861411
PAW double counting = 18906.34595785 -18761.88048160
entropy T*S EENTRO = 0.05034043
eigenvalues EBANDS = -2140.09582040
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48772268 eV
energy without entropy = -383.53806311 energy(sigma->0) = -383.50450282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1465458E-02 (-0.6203049E-04)
number of electron 184.0000027 magnetization
augmentation part 6.1479647 magnetization
Broyden mixing:
rms(total) = 0.10840E-01 rms(broyden)= 0.10837E-01
rms(prec ) = 0.13105E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2145
4.1959 2.5001 1.9169 0.7345 0.7345 0.9957 0.9957 1.0660 1.0660 1.0336
0.8048 0.8048 0.4531 0.4531 0.4631
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.89539934
-Hartree energ DENC = -20343.51579272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15725884
PAW double counting = 18907.75162018 -18763.28638778
entropy T*S EENTRO = 0.05078084
eigenvalues EBANDS = -2139.78377242
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48918814 eV
energy without entropy = -383.53996897 energy(sigma->0) = -383.50611508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.1068197E-02 (-0.1937741E-04)
number of electron 184.0000027 magnetization
augmentation part 6.1479820 magnetization
Broyden mixing:
rms(total) = 0.13416E-01 rms(broyden)= 0.13411E-01
rms(prec ) = 0.15840E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2661
4.0461 2.4997 1.7052 1.7052 1.6732 1.1045 1.1045 0.9399 0.9399 0.9019
0.9019 0.7614 0.5752 0.4572 0.4572 0.4848
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.89539934
-Hartree energ DENC = -20344.36138936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16188214
PAW double counting = 18908.01304414 -18763.54743587
entropy T*S EENTRO = 0.05112820
eigenvalues EBANDS = -2138.94459052
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49025633 eV
energy without entropy = -383.54138453 energy(sigma->0) = -383.50729907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.3378476E-02 (-0.1153315E-03)
number of electron 184.0000027 magnetization
augmentation part 6.1477376 magnetization
Broyden mixing:
rms(total) = 0.93536E-02 rms(broyden)= 0.93253E-02
rms(prec ) = 0.10497E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3040
4.8108 2.5994 2.3201 1.3436 1.3436 1.3576 1.0226 1.0226 1.0032 1.0032
0.8844 0.8844 0.4703 0.4547 0.4547 0.5965 0.5965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.89539934
-Hartree energ DENC = -20344.66641258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15777507
PAW double counting = 18916.38256867 -18771.91695080
entropy T*S EENTRO = 0.04995779
eigenvalues EBANDS = -2138.63767790
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49363481 eV
energy without entropy = -383.54359260 energy(sigma->0) = -383.51028741
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.4487094E-02 (-0.7536577E-04)
number of electron 184.0000027 magnetization
augmentation part 6.1479175 magnetization
Broyden mixing:
rms(total) = 0.87595E-02 rms(broyden)= 0.87524E-02
rms(prec ) = 0.95655E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3314
5.2595 2.7121 2.3417 1.4929 1.4929 1.3325 1.0730 1.0730 1.0503 1.0503
0.8186 0.8186 0.7170 0.7170 0.6324 0.4554 0.4554 0.4732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.89539934
-Hartree energ DENC = -20347.02863048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16168705
PAW double counting = 18914.00586987 -18769.53933761
entropy T*S EENTRO = 0.04975421
eigenvalues EBANDS = -2136.28456989
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49812190 eV
energy without entropy = -383.54787612 energy(sigma->0) = -383.51470664
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) :-0.2830576E-03 (-0.3559911E-03)
number of electron 184.0000027 magnetization
augmentation part 6.1483567 magnetization
Broyden mixing:
rms(total) = 0.95899E-02 rms(broyden)= 0.95602E-02
rms(prec ) = 0.11040E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3668
6.1267 2.8726 2.3871 1.1684 1.1684 1.4399 1.2206 1.2206 1.1111 1.1111
0.9102 0.9102 0.8035 0.8035 0.6671 0.6671 0.4550 0.4550 0.4714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.89539934
-Hartree energ DENC = -20347.60039968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16459420
PAW double counting = 18906.07168579 -18761.60428891
entropy T*S EENTRO = 0.05095860
eigenvalues EBANDS = -2135.71805990
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49840496 eV
energy without entropy = -383.54936356 energy(sigma->0) = -383.51539116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.5710627E-02 (-0.2062266E-03)
number of electron 184.0000027 magnetization
augmentation part 6.1475250 magnetization
Broyden mixing:
rms(total) = 0.61024E-02 rms(broyden)= 0.60664E-02
rms(prec ) = 0.66075E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3673
6.5305 3.0002 2.4151 1.2146 1.2146 1.4614 1.4614 1.0064 1.0064 0.9611
0.9611 0.9266 0.9266 0.7689 0.7689 0.4551 0.4551 0.4718 0.6697 0.6697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.89539934
-Hartree energ DENC = -20348.90175139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16490923
PAW double counting = 18915.69494660 -18771.22776752
entropy T*S EENTRO = 0.04977500
eigenvalues EBANDS = -2134.42133244
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50411559 eV
energy without entropy = -383.55389058 energy(sigma->0) = -383.52070725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1211239E-02 (-0.2713092E-04)
number of electron 184.0000027 magnetization
augmentation part 6.1474198 magnetization
Broyden mixing:
rms(total) = 0.36820E-02 rms(broyden)= 0.36804E-02
rms(prec ) = 0.41483E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3835
6.8022 3.2787 2.3604 1.2440 1.2440 1.5485 1.5485 1.3479 1.0659 1.0659
0.7096 0.7096 0.8729 0.8729 0.7902 0.7902 0.7103 0.7103 0.4551 0.4551
0.4717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.89539934
-Hartree energ DENC = -20349.22684171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16436212
PAW double counting = 18915.63946225 -18771.17180546
entropy T*S EENTRO = 0.04989600
eigenvalues EBANDS = -2134.09750496
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50532683 eV
energy without entropy = -383.55522283 energy(sigma->0) = -383.52195883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2201856E-02 (-0.1310267E-04)
number of electron 184.0000027 magnetization
augmentation part 6.1476334 magnetization
Broyden mixing:
rms(total) = 0.22650E-02 rms(broyden)= 0.22582E-02
rms(prec ) = 0.25326E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4288
7.2091 3.5605 2.3417 2.3417 1.2453 1.2453 1.1884 1.1884 1.2000 1.2000
0.9955 0.9955 0.9963 0.7701 0.7701 0.7274 0.7274 0.4551 0.4551 0.4718
0.6740 0.6740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.89539934
-Hartree energ DENC = -20349.41702595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15822223
PAW double counting = 18916.77795181 -18772.30966515
entropy T*S EENTRO = 0.04999445
eigenvalues EBANDS = -2133.90411101
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50752868 eV
energy without entropy = -383.55752313 energy(sigma->0) = -383.52419350
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1322476E-02 (-0.1098910E-04)
number of electron 184.0000027 magnetization
augmentation part 6.1477002 magnetization
Broyden mixing:
rms(total) = 0.26910E-02 rms(broyden)= 0.26854E-02
rms(prec ) = 0.29992E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4478
7.5527 3.7842 2.4382 2.4382 1.2406 1.2406 1.3976 1.3976 1.0268 1.0268
1.1235 1.1235 0.7359 0.7359 0.8638 0.8638 0.8291 0.7112 0.7112 0.4551
0.4551 0.4718 0.6769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.89539934
-Hartree energ DENC = -20349.60117009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15619866
PAW double counting = 18916.66884226 -18772.20013230
entropy T*S EENTRO = 0.05020371
eigenvalues EBANDS = -2133.71989833
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50885116 eV
energy without entropy = -383.55905487 energy(sigma->0) = -383.52558573
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6204196E-03 (-0.4006139E-05)
number of electron 184.0000027 magnetization
augmentation part 6.1475795 magnetization
Broyden mixing:
rms(total) = 0.15823E-02 rms(broyden)= 0.15745E-02
rms(prec ) = 0.17379E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4685
7.7519 4.1287 2.5354 2.5354 1.2430 1.2430 1.4935 1.4935 1.0996 1.0996
1.1816 0.8119 0.8119 0.9005 0.9005 0.9552 0.9552 0.6755 0.6755 0.4551
0.4551 0.4718 0.6857 0.6857
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.89539934
-Hartree energ DENC = -20349.66630930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15505173
PAW double counting = 18916.02270989 -18771.55406589
entropy T*S EENTRO = 0.05021283
eigenvalues EBANDS = -2133.65417578
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50947158 eV
energy without entropy = -383.55968441 energy(sigma->0) = -383.52620919
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.3633126E-03 (-0.1420035E-05)
number of electron 184.0000027 magnetization
augmentation part 6.1475475 magnetization
Broyden mixing:
rms(total) = 0.13219E-02 rms(broyden)= 0.13212E-02
rms(prec ) = 0.14638E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4986
8.0170 4.7154 2.5616 2.5616 1.2505 1.2505 1.7766 1.4063 1.1208 1.1208
0.9100 0.9100 1.0494 1.0494 0.9783 0.9783 0.7847 0.7847 0.7023 0.7023
0.7266 0.7266 0.4551 0.4551 0.4718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.89539934
-Hartree energ DENC = -20349.70210158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15467693
PAW double counting = 18915.88673626 -18771.41823309
entropy T*S EENTRO = 0.05019342
eigenvalues EBANDS = -2133.61821177
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50983489 eV
energy without entropy = -383.56002831 energy(sigma->0) = -383.52656603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.3019589E-03 (-0.4651371E-05)
number of electron 184.0000027 magnetization
augmentation part 6.1475272 magnetization
Broyden mixing:
rms(total) = 0.92978E-03 rms(broyden)= 0.92291E-03
rms(prec ) = 0.10251E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4935
8.0343 4.8595 2.6053 2.6053 1.2524 1.2524 1.8978 1.2609 1.2609 1.1428
1.1428 1.0807 1.0807 0.9275 0.9275 0.8239 0.8239 0.6893 0.6893 0.8340
0.8340 0.4551 0.4551 0.4718 0.7124 0.7124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.89539934
-Hartree energ DENC = -20349.72680707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15410608
PAW double counting = 18916.23159338 -18771.76326454
entropy T*S EENTRO = 0.05003161
eigenvalues EBANDS = -2133.59290124
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51013685 eV
energy without entropy = -383.56016846 energy(sigma->0) = -383.52681405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.9176716E-04 (-0.1967966E-05)
number of electron 184.0000027 magnetization
augmentation part 6.1475503 magnetization
Broyden mixing:
rms(total) = 0.66404E-03 rms(broyden)= 0.66178E-03
rms(prec ) = 0.73281E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5209
8.3606 5.2542 2.6627 2.6627 1.2490 1.2490 1.7336 1.5262 1.5262 1.1461
1.1461 1.1911 1.1911 0.8872 0.8872 0.8553 0.8553 0.8737 0.8737 0.6878
0.6878 0.7313 0.7313 0.4551 0.4551 0.4718 0.7128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.89539934
-Hartree energ DENC = -20349.74395529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15438359
PAW double counting = 18916.10220000 -18771.63390250
entropy T*S EENTRO = 0.05013684
eigenvalues EBANDS = -2133.57619619
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51022862 eV
energy without entropy = -383.56036546 energy(sigma->0) = -383.52694090
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1385469E-03 (-0.2170583E-05)
number of electron 184.0000027 magnetization
augmentation part 6.1475270 magnetization
Broyden mixing:
rms(total) = 0.71993E-03 rms(broyden)= 0.71730E-03
rms(prec ) = 0.81209E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5039
8.3640 5.4007 2.9102 2.5442 2.0171 1.2494 1.2494 1.4154 1.4154 1.1549
1.1549 1.1207 1.1030 1.1030 0.8907 0.8907 0.8555 0.8555 0.6916 0.6916
0.7929 0.7929 0.7592 0.7592 0.4551 0.4551 0.4718 0.5458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.89539934
-Hartree energ DENC = -20349.77890524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15450119
PAW double counting = 18916.26596658 -18771.79775113
entropy T*S EENTRO = 0.05001857
eigenvalues EBANDS = -2133.54130207
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51036716 eV
energy without entropy = -383.56038573 energy(sigma->0) = -383.52704002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3595967E-04 (-0.2775084E-06)
number of electron 184.0000027 magnetization
augmentation part 6.1475172 magnetization
Broyden mixing:
rms(total) = 0.56469E-03 rms(broyden)= 0.56445E-03
rms(prec ) = 0.63463E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5010
8.4452 5.4557 2.9079 2.5324 1.2501 1.2501 1.7954 1.7954 1.3953 1.3953
1.1465 1.1465 1.0125 1.0125 0.8440 0.8440 1.0328 0.8677 0.8677 0.6848
0.6848 0.8295 0.8295 0.7282 0.7282 0.4551 0.4551 0.4718 0.6663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.89539934
-Hartree energ DENC = -20349.78443927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15460011
PAW double counting = 18916.14506815 -18771.67686659
entropy T*S EENTRO = 0.05004236
eigenvalues EBANDS = -2133.53591281
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51040312 eV
energy without entropy = -383.56044548 energy(sigma->0) = -383.52708391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2448547E-04 (-0.1693343E-06)
number of electron 184.0000027 magnetization
augmentation part 6.1475081 magnetization
Broyden mixing:
rms(total) = 0.41797E-03 rms(broyden)= 0.41783E-03
rms(prec ) = 0.46599E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5244
8.4836 5.9196 3.0460 2.5090 1.9561 1.9561 1.2503 1.2503 1.3340 1.3340
1.3555 1.3555 1.0991 1.0991 0.8520 0.8520 0.9388 0.9388 0.8906 0.8906
0.8124 0.8124 0.6901 0.6901 0.7142 0.7142 0.4551 0.4551 0.4718 0.6062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.89539934
-Hartree energ DENC = -20349.78981588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15455924
PAW double counting = 18916.11570780 -18771.64746274
entropy T*S EENTRO = 0.05005345
eigenvalues EBANDS = -2133.53057441
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51042761 eV
energy without entropy = -383.56048106 energy(sigma->0) = -383.52711209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.3454120E-04 (-0.1835845E-06)
number of electron 184.0000027 magnetization
augmentation part 6.1475164 magnetization
Broyden mixing:
rms(total) = 0.15858E-03 rms(broyden)= 0.15719E-03
rms(prec ) = 0.17023E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5613
8.6544 6.1957 3.7290 2.5265 2.5265 1.2500 1.2500 1.5288 1.5288 1.3144
1.3144 1.4028 1.1432 1.1432 0.8638 0.8638 1.0456 0.8357 0.8357 0.9368
0.9368 0.8808 0.8808 0.6877 0.6877 0.7328 0.7328 0.4551 0.4551 0.4718
0.5910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.89539934
-Hartree energ DENC = -20349.79903381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15452259
PAW double counting = 18916.04369902 -18771.57543125
entropy T*S EENTRO = 0.05008068
eigenvalues EBANDS = -2133.52140431
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51046215 eV
energy without entropy = -383.56054283 energy(sigma->0) = -383.52715571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1820182E-04 (-0.3100345E-06)
number of electron 184.0000027 magnetization
augmentation part 6.1475401 magnetization
Broyden mixing:
rms(total) = 0.33706E-03 rms(broyden)= 0.33585E-03
rms(prec ) = 0.37666E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5703
8.6839 6.3684 3.8275 2.5886 2.5886 1.8339 1.8339 1.2501 1.2501 1.5851
1.1954 1.1954 1.2630 1.1381 1.1381 0.8643 0.8643 0.9080 0.9080 0.8288
0.8288 0.6889 0.6889 0.9144 0.8621 0.4551 0.4551 0.4718 0.7195 0.7195
0.6666 0.6666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.89539934
-Hartree energ DENC = -20349.80818158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15455834
PAW double counting = 18915.90880021 -18771.44050255
entropy T*S EENTRO = 0.05011808
eigenvalues EBANDS = -2133.51237779
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51048035 eV
energy without entropy = -383.56059843 energy(sigma->0) = -383.52718638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.9168991E-05 (-0.7692044E-07)
number of electron 184.0000027 magnetization
augmentation part 6.1475401 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.89539934
-Hartree energ DENC = -20349.80924373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15451084
PAW double counting = 18915.90682451 -18771.43853235
entropy T*S EENTRO = 0.05010649
eigenvalues EBANDS = -2133.51126022
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51048952 eV
energy without entropy = -383.56059601 energy(sigma->0) = -383.52719168
--------------------------------------------------------------------------------------------------------
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 -57.5893 2 -57.4306 3 -57.9687 4 -57.6530 5 -57.5683
6 -58.0265 7 -93.0735 8 -93.5258 9 -93.0584 10 -92.7935
11 -92.7788 12 -93.1773 13 -93.5792 14 -93.1362 15 -92.8291
16 -92.7950 17 -79.3749 18 -79.7182 19 -80.4332 20 -80.2489
21 -79.5035 22 -79.8118 23 -80.5046 24 -80.2965 25 -71.9810
26 -72.2321 27 -72.2515 28 -71.9430 29 -72.1582 30 -72.3374
31 -41.7031 32 -41.6095 33 -43.4150 34 -41.2252 35 -41.1818
36 -41.2851 37 -41.7657 38 -41.8009 39 -41.7371 40 -44.7543
41 -44.6890 42 -39.7582 43 -39.7295 44 -39.6998 45 -39.7653
46 -39.7274 47 -39.8068 48 -42.9251 49 -42.9405 50 -42.9134
51 -42.9666 52 -41.7697 53 -41.6803 54 -43.5428 55 -41.3761
56 -41.3143 57 -41.4596 58 -41.8211 59 -41.8518 60 -41.8018
61 -44.8299 62 -44.7374 63 -39.9196 64 -39.8471 65 -39.8486
66 -39.8358 67 -39.7443 68 -39.8027 69 -42.9157 70 -42.9220
71 -43.0421 72 -43.0565
E-fermi : -5.1883 XC(G=0): -1.0372 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0659 2.00000
2 -25.0082 2.00000
3 -24.5150 2.00000
4 -24.4521 2.00000
5 -24.1584 2.00000
6 -24.0684 2.00000
7 -23.6488 2.00000
8 -23.5359 2.00000
9 -20.5226 2.00000
10 -20.5084 2.00000
11 -20.3381 2.00000
12 -20.3214 2.00000
13 -19.5546 2.00000
14 -19.5380 2.00000
15 -17.2991 2.00000
16 -17.2302 2.00000
17 -16.8046 2.00000
18 -16.7028 2.00000
19 -16.3979 2.00000
20 -16.2793 2.00000
21 -13.7147 2.00000
22 -13.5951 2.00000
23 -13.3725 2.00000
24 -13.2317 2.00000
25 -12.8080 2.00000
26 -12.7682 2.00000
27 -12.5644 2.00000
28 -12.5127 2.00000
29 -12.2670 2.00000
30 -12.1366 2.00000
31 -11.7059 2.00000
32 -11.6253 2.00000
33 -11.4477 2.00000
34 -11.3620 2.00000
35 -11.3181 2.00000
36 -11.3135 2.00000
37 -10.5645 2.00000
38 -10.5175 2.00000
39 -10.2466 2.00000
40 -10.1764 2.00000
41 -10.0123 2.00000
42 -9.9255 2.00000
43 -9.8552 2.00000
44 -9.7852 2.00000
45 -9.6608 2.00000
46 -9.6343 2.00000
47 -9.5559 2.00000
48 -9.4915 2.00000
49 -9.4553 2.00000
50 -9.3881 2.00000
51 -9.2753 2.00000
52 -9.1781 2.00000
53 -9.1604 2.00000
54 -9.1008 2.00000
55 -9.0855 2.00000
56 -8.9484 2.00000
57 -8.8035 2.00000
58 -8.7220 2.00000
59 -8.6465 2.00000
60 -8.6362 2.00000
61 -8.4749 2.00000
62 -8.4459 2.00000
63 -8.2264 2.00000
64 -8.1928 2.00000
65 -8.1069 2.00000
66 -8.0746 2.00000
67 -7.9300 2.00000
68 -7.9285 2.00000
69 -7.8649 2.00000
70 -7.7928 2.00000
71 -7.5314 2.00000
72 -7.4693 2.00000
73 -7.4300 2.00000
74 -7.3541 2.00000
75 -7.1985 2.00000
76 -7.1056 2.00000
77 -7.0737 2.00000
78 -7.0472 2.00000
79 -6.8777 2.00000
80 -6.8585 2.00000
81 -6.7695 2.00000
82 -6.7339 2.00000
83 -6.7090 2.00000
84 -6.5704 2.00000
85 -6.0988 2.00000
86 -6.0460 2.00000
87 -5.9577 2.00000
88 -5.8972 2.00001
89 -5.3984 2.05919
90 -5.3967 2.05792
91 -5.3465 1.97548
92 -5.3248 1.90741
93 -0.8346 -0.00000
94 -0.7667 -0.00000
95 -0.3721 -0.00000
96 -0.3362 -0.00000
97 -0.2052 -0.00000
98 -0.1090 -0.00000
99 -0.0586 -0.00000
100 -0.0372 -0.00000
101 0.1421 0.00000
102 0.2406 0.00000
103 0.2849 0.00000
104 0.3373 0.00000
105 0.3761 0.00000
106 0.4076 0.00000
107 0.5152 0.00000
108 0.5249 0.00000
109 0.5465 0.00000
110 0.6041 0.00000
111 0.6390 0.00000
112 0.6620 0.00000
113 0.6716 0.00000
114 0.6989 0.00000
115 0.7503 0.00000
116 0.7645 0.00000
117 0.7994 0.00000
118 0.8169 0.00000
119 0.8313 0.00000
120 0.8471 0.00000
121 0.9057 0.00000
122 0.9207 0.00000
123 0.9226 0.00000
124 1.0378 0.00000
125 1.0510 0.00000
126 1.0800 0.00000
127 1.0979 0.00000
128 1.1106 0.00000
129 1.1470 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
10.180 13.537 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.537 18.000 0.002 0.004 -0.001 -0.006 -0.014 0.005
0.001 0.002 -4.317 0.001 -0.003 8.447 -0.003 0.005
0.003 0.004 0.001 -4.314 0.001 -0.003 8.442 -0.002
-0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.435
-0.004 -0.006 8.447 -0.003 0.005 -18.664 0.005 -0.009
-0.010 -0.014 -0.003 8.442 -0.002 0.005 -18.655 0.003
0.004 0.005 0.005 -0.002 8.435 -0.009 0.003 -18.642
total augmentation occupancy for first ion, spin component: 1
7.244 -3.068 0.102 0.203 -0.037 0.015 0.031 -0.006
-3.068 1.327 -0.077 -0.160 0.036 -0.008 -0.018 0.004
0.102 -0.077 1.590 -0.000 -0.004 0.137 -0.003 0.005
0.203 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.037 0.036 -0.004 0.001 1.598 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010
------------------------ 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 5045.09571 3705.82003 5241.96678 607.12577 -453.97526 1367.84685
Hartree 7036.30839 5836.23865 7477.25435 508.35519 -381.13232 1322.13994
E(xc) -723.80164 -724.04194 -723.85149 0.27874 -0.29722 -0.10210
Local -14073.14093-11531.18168-14686.20930 -1107.49307 813.46571 -2691.82601
n-local -65.29765 -63.00051 -64.62407 -0.00489 -0.29111 -1.20600
augment 10.96635 10.21155 10.07107 -0.36669 1.46584 -0.06069
Kinetic 2745.88613 2742.06986 2721.36986 -7.72712 20.70626 3.26752
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.2208972 -11.1212879 -11.2600541 0.1679265 -0.0580970 0.0594949
in kB -1.9975408 -1.9798084 -2.0045115 0.0298942 -0.0103424 0.0105913
external PRESSURE = -1.9939536 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
-----------------------------------------------------------------------------------------------
0.949E+02 -.308E+02 -.107E+03 -.938E+02 0.294E+02 0.103E+03 -.117E+01 0.138E+01 0.329E+01 0.493E-03 -.577E-04 0.191E-03
0.537E+02 0.182E+03 0.275E+02 -.534E+02 -.179E+03 -.273E+02 -.308E+00 -.300E+01 -.267E+00 0.548E-03 0.222E-03 0.271E-03
0.151E+03 0.112E+03 0.248E+02 -.149E+03 -.109E+03 -.245E+02 -.166E+01 -.260E+01 -.246E+00 0.270E-03 0.334E-04 0.540E-04
-.125E+03 -.284E+02 -.105E+03 0.123E+03 0.286E+02 0.102E+03 0.266E+01 -.193E+00 0.257E+01 -.231E-03 0.431E-03 -.201E-03
0.833E+02 -.549E+02 -.882E+02 -.804E+02 0.543E+02 0.869E+02 -.283E+01 0.584E+00 0.129E+01 -.116E-02 0.548E-03 -.623E-03
0.551E+02 -.148E+03 -.632E+02 -.529E+02 0.147E+03 0.619E+02 -.221E+01 0.167E+01 0.125E+01 -.314E-03 -.660E-04 0.538E-05
0.801E+02 0.549E+02 -.126E+01 -.823E+02 -.567E+02 -.316E+00 0.215E+01 0.181E+01 0.158E+01 0.635E-03 -.254E-04 0.295E-03
0.114E+03 0.230E+02 -.220E+02 -.114E+03 -.259E+02 0.236E+02 0.138E+00 0.287E+01 -.162E+01 0.285E-03 0.255E-04 0.117E-03
-.292E+02 -.159E+03 0.263E+02 0.309E+02 0.162E+03 -.275E+02 -.163E+01 -.243E+01 0.118E+01 0.145E-02 -.101E-02 0.709E-03
-.564E+02 0.944E+02 0.743E+02 0.580E+02 -.954E+02 -.752E+02 -.163E+01 0.976E+00 0.874E+00 -.136E-02 0.123E-02 0.484E-03
0.116E+02 0.162E+03 -.747E+02 -.118E+02 -.164E+03 0.761E+02 0.193E+00 0.216E+01 -.138E+01 -.165E-04 0.160E-02 -.447E-03
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0.251E+02 0.597E+02 -.151E+01 -.271E+02 -.617E+02 0.269E+00 0.194E+01 0.205E+01 0.125E+01 0.163E-03 0.352E-03 0.648E-04
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0.853E+02 -.192E+02 -.260E+02 -.921E+02 0.214E+02 0.249E+02 0.674E+01 -.224E+01 0.112E+01 0.601E-03 -.155E-03 -.332E-04
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0.153E+02 -.365E+01 -.806E+02 -.154E+02 0.266E+01 0.858E+02 0.238E-01 0.100E+01 -.528E+01 -.266E-03 0.227E-03 -.150E-03
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0.414E+02 -.642E+02 -.983E+01 -.435E+02 0.690E+02 0.906E+01 0.213E+01 -.482E+01 0.773E+00 -.234E-03 -.171E-04 -.112E-03
0.113E+02 -.817E+02 0.139E+02 -.114E+02 0.867E+02 -.160E+02 0.166E+00 -.493E+01 0.213E+01 -.665E-04 -.293E-04 0.774E-06
0.446E+01 -.351E+02 -.734E+02 -.423E+01 0.357E+02 0.788E+02 -.232E+00 -.558E+00 -.533E+01 -.703E-04 -.615E-06 0.303E-04
0.623E+02 -.143E+02 -.408E+00 -.671E+02 0.120E+02 -.697E+00 0.474E+01 0.232E+01 0.111E+01 -.115E-03 -.332E-04 -.159E-04
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0.379E+02 0.430E+02 -.430E+00 -.405E+02 -.443E+02 0.141E+01 0.262E+01 0.134E+01 -.983E+00 -.341E-03 -.347E-04 -.164E-03
0.762E+01 0.900E+00 0.518E+02 -.816E+01 0.890E+00 -.543E+02 0.539E+00 -.179E+01 0.249E+01 -.235E-03 0.114E-03 -.163E-03
0.385E+02 -.322E+01 -.269E+02 -.408E+02 0.523E+01 0.271E+02 0.231E+01 -.201E+01 -.193E+00 -.762E-03 0.306E-03 -.334E-03
0.191E+02 0.565E+02 -.248E+02 -.202E+02 -.594E+02 0.252E+02 0.110E+01 0.286E+01 -.391E+00 -.495E-03 -.412E-03 -.241E-03
-.277E+02 -.580E+02 -.548E+02 0.291E+02 0.649E+02 0.565E+02 -.133E+01 -.687E+01 -.167E+01 0.299E-03 0.162E-02 0.346E-03
-.753E+02 0.571E+02 -.446E+02 0.809E+02 -.613E+02 0.461E+02 -.567E+01 0.415E+01 -.147E+01 0.131E-02 -.865E-03 0.293E-03
-.699E+02 0.115E+02 0.646E+02 0.750E+02 -.995E+01 -.694E+02 -.515E+01 -.153E+01 0.478E+01 0.207E-03 0.175E-04 -.257E-03
-.347E+02 0.829E+02 -.331E+02 0.367E+02 -.883E+02 0.374E+02 -.195E+01 0.538E+01 -.431E+01 0.602E-04 -.306E-03 0.578E-04
-----------------------------------------------------------------------------------------------
0.392E+02 -.585E+02 -.317E+02 -.107E-12 0.142E-12 -.199E-12 -.392E+02 0.584E+02 0.318E+02 -.418E-02 0.776E-02 -.120E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.15278 10.57391 4.64774 -0.003754 0.004594 0.000797
7.71175 7.97065 3.91483 -0.005804 0.011466 0.001328
3.80580 9.14985 3.16647 -0.004360 -0.002706 -0.001533
19.65311 12.74217 7.54284 -0.000023 -0.011078 -0.010262
16.75534 11.58824 7.55926 0.001474 -0.005765 0.023667
18.15484 15.48393 7.54056 0.003602 0.010128 0.003196
7.77102 9.83461 4.01999 -0.018211 0.003489 0.007423
4.75160 10.74441 3.43319 -0.007586 0.000496 -0.004399
10.51434 10.81816 5.16098 0.005194 0.019340 0.001418
13.19014 9.52952 5.17301 -0.004582 -0.004149 -0.011203
10.94514 8.47629 7.02750 0.014136 -0.001910 0.006010
18.46834 11.46536 6.82382 0.003725 -0.006136 0.006799
19.58209 14.47491 6.86984 0.015938 0.007182 0.015802
19.37769 8.41302 6.76950 -0.003051 0.001533 0.006778
17.43097 6.38515 5.71362 0.004804 0.000870 0.001509
17.27794 7.30325 8.63896 0.019059 -0.002180 -0.005751
8.14973 10.49887 2.55388 -0.008926 -0.011590 -0.000532
8.96934 10.23994 5.08526 0.017226 -0.002045 -0.001437
5.48671 11.26026 2.01863 -0.005864 -0.003278 -0.004056
3.69124 11.96777 3.83563 -0.001378 -0.003613 0.008261
18.40036 11.63093 5.17914 -0.012154 -0.004012 0.004556
19.05891 9.97018 7.18790 0.007526 0.004833 -0.001385
19.45246 14.26025 5.21305 -0.000738 -0.005650 -0.009301
21.01147 15.30204 7.10497 -0.016194 0.000995 -0.005931
11.55671 9.56001 5.78550 0.007574 0.005786 -0.003833
10.07174 9.23295 8.30859 0.001080 -0.003401 0.002891
13.84931 11.12418 5.26579 -0.007037 -0.022012 -0.016489
18.01764 7.36913 7.04135 0.000232 0.001258 0.002633
18.33389 7.67830 9.94311 -0.005244 0.003418 -0.000118
18.48244 5.13128 5.15473 -0.006360 -0.007692 0.002850
5.80423 10.00205 5.52534 0.002899 0.000539 -0.009260
6.38721 11.59068 5.01077 0.006406 0.000404 -0.006791
7.38227 10.89860 2.09277 0.005699 0.001485 -0.004884
7.55709 7.51196 4.90314 0.000214 -0.005056 -0.007866
8.66354 7.59120 3.51287 -0.000229 -0.008627 0.004610
6.90848 7.62872 3.24414 0.002541 0.002231 0.005754
3.01014 9.27308 2.41574 -0.000213 0.005075 -0.001619
3.33982 8.79455 4.09904 -0.003331 0.001741 0.002570
4.47804 8.35388 2.81208 0.000768 -0.002072 -0.000312
4.93239 11.72250 1.37002 -0.001315 -0.001992 0.006030
2.83994 11.72022 4.22724 0.004325 -0.001792 0.000865
11.00627 11.21792 3.81197 -0.003705 -0.001766 0.015080
10.48038 11.99586 6.07733 0.001095 -0.011383 -0.009185
13.91046 8.48093 5.96225 -0.004328 0.003681 -0.007331
13.25316 9.18301 3.72074 -0.000961 -0.000860 0.008798
10.00057 7.49289 6.42362 0.003969 0.003472 -0.000640
12.12915 7.79159 7.61725 0.000253 -0.001469 -0.003248
9.12304 9.56215 8.14459 -0.003514 0.001141 0.000425
10.55245 9.84024 8.96907 -0.011266 -0.001549 -0.007244
14.53507 11.42248 4.57489 -0.004721 -0.000774 0.016309
14.02382 11.56669 6.16524 0.001429 0.006444 -0.013134
19.52893 12.77298 8.63898 0.003660 0.000565 0.001162
20.67493 12.36568 7.35595 -0.001147 0.010833 0.000238
18.76935 12.47819 4.85208 0.002704 0.006994 -0.005033
16.76075 11.38875 8.64145 -0.005165 0.006532 0.002579
16.09293 10.84934 7.08260 0.017228 -0.000046 0.009208
16.32271 12.58773 7.39699 -0.001536 0.000060 0.002233
18.13246 16.49270 7.09998 -0.001475 -0.001343 -0.001863
18.21678 15.59442 8.63452 -0.001632 0.001682 0.004859
17.19299 15.00057 7.31255 -0.002579 0.002833 0.001097
19.69402 15.00776 4.64376 0.003093 0.003202 -0.004909
21.02135 16.00304 7.77422 -0.000461 0.000581 -0.001987
19.72410 8.31170 5.31856 0.000008 0.001142 -0.002748
20.55303 8.00531 7.59130 0.005818 -0.000344 0.005430
16.17784 5.74448 6.20700 0.004885 0.006917 -0.004618
17.18625 7.24218 4.51999 -0.000777 0.001066 -0.001756
16.16236 8.29108 8.73156 -0.006998 -0.001566 0.002950
16.76135 5.91524 8.81445 0.002920 -0.010956 -0.000466
18.53140 8.65010 10.16753 -0.001282 -0.000029 -0.003985
19.14424 7.09609 10.13944 0.006391 -0.000703 0.004123
19.22105 5.35225 4.49102 -0.002037 0.002320 -0.007336
18.76914 4.37571 5.77348 -0.007938 0.003214 -0.007793
-----------------------------------------------------------------------------------
total drift: -0.012935 -0.019059 0.023728
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5104895201 eV
energy without entropy= -383.5605960132 energy(sigma->0) = -383.52719168
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.491 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.671 1.493 0.013 2.177
5 0.672 1.505 0.017 2.194
6 0.672 1.504 0.017 2.193
7 0.667 0.959 0.333 1.959
8 0.672 0.958 0.317 1.947
9 0.677 0.960 0.265 1.903
10 0.678 0.983 0.238 1.899
11 0.679 0.981 0.235 1.895
12 0.666 0.960 0.335 1.961
13 0.672 0.959 0.318 1.949
14 0.674 0.966 0.275 1.915
15 0.679 0.981 0.236 1.896
16 0.679 0.980 0.237 1.896
17 1.244 2.949 0.010 4.203
18 1.236 2.970 0.005 4.211
19 1.241 2.953 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.949 0.010 4.203
22 1.234 2.977 0.005 4.216
23 1.242 2.953 0.010 4.204
24 1.245 2.943 0.010 4.199
25 0.974 2.194 0.006 3.173
26 0.964 2.234 0.014 3.211
27 0.964 2.235 0.014 3.212
28 0.975 2.195 0.006 3.176
29 0.961 2.241 0.014 3.217
30 0.964 2.232 0.014 3.210
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.154
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 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
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 0.151 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
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 0.160 0.004 0.000 0.164
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 0.148 0.006 0.000 0.155
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
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 0.163
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 0.152
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.77 3.03 91.90
total amount of memory used by VASP MPI-rank0 563016. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7984. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 721.047
User time (sec): 633.367
System time (sec): 87.679
Elapsed time (sec): 722.071
Maximum memory used (kb): 1317248.
Average memory used (kb): N/A
Minor page faults: 412750
Major page faults: 0
Voluntary context switches: 13639