./iterations/neb0_image03_iter24_OUTCAR.out output for 42: 3.3A-->1.3A 712(amd-3) Si-CH3H...HO-Si two dimer closed (TSS for CH3...OH)
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 2024.09.29 01:56:40
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.362 0.556 0.413- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.358 0.444 0.559- 36 1.10 34 1.10 35 1.10 7 1.87
3 0.455 0.487 0.394- 37 1.10 39 1.10 38 1.10 8 1.87
4 0.629 0.636 0.350- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.597 0.542 0.502- 56 1.10 57 1.10 55 1.10 12 1.87
6 0.641 0.742 0.503- 60 1.10 59 1.10 58 1.10 13 1.87
7 0.339 0.530 0.524- 18 1.65 17 1.66 2 1.87 1 1.88
8 0.423 0.567 0.409- 20 1.66 19 1.68 1 1.86 3 1.87
9 0.233 0.532 0.558- 43 1.49 42 1.50 18 1.64 25 1.74
10 0.191 0.446 0.700- 45 1.49 44 1.49 27 1.73 25 1.75
11 0.214 0.387 0.517- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.586 0.574 0.387- 22 1.64 21 1.67 5 1.87 4 1.88
13 0.623 0.725 0.386- 24 1.66 23 1.68 4 1.86 6 1.87
14 0.580 0.449 0.247- 64 1.49 63 1.49 22 1.64 28 1.73
15 0.549 0.315 0.314- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.647 0.346 0.315- 67 1.49 68 1.49 29 1.72 28 1.75
17 0.352 0.586 0.600- 33 0.98 7 1.66
18 0.284 0.528 0.517- 9 1.64 7 1.65
19 0.436 0.602 0.508- 40 0.97 8 1.68
20 0.436 0.619 0.326- 41 0.98 8 1.66
21 0.536 0.610 0.382- 54 0.99 12 1.67
22 0.587 0.509 0.320- 12 1.64 14 1.64
23 0.568 0.740 0.375- 61 0.97 13 1.68
24 0.651 0.774 0.316- 62 0.97 13 1.66
25 0.214 0.454 0.592- 9 1.74 10 1.75 11 1.76
26 0.208 0.408 0.407- 49 1.02 48 1.02 11 1.72
27 0.141 0.485 0.720- 51 1.02 50 1.02 10 1.73
28 0.593 0.371 0.290- 14 1.73 16 1.75 15 1.76
29 0.688 0.392 0.264- 69 1.02 70 1.02 16 1.72
30 0.525 0.271 0.226- 72 1.01 71 1.01 15 1.72
31 0.352 0.520 0.361- 1 1.10
32 0.346 0.605 0.396- 1 1.10
33 0.382 0.605 0.590- 17 0.98
34 0.349 0.406 0.509- 2 1.10
35 0.342 0.431 0.622- 2 1.10
36 0.394 0.443 0.569- 2 1.10
37 0.491 0.496 0.391- 3 1.10
38 0.445 0.462 0.331- 3 1.10
39 0.448 0.451 0.449- 3 1.10
40 0.467 0.616 0.514- 19 0.97
41 0.468 0.620 0.314- 20 0.98
42 0.232 0.577 0.638- 9 1.50
43 0.204 0.561 0.487- 9 1.49
44 0.184 0.373 0.714- 10 1.49
45 0.223 0.475 0.766- 10 1.49
46 0.257 0.350 0.523- 11 1.49
47 0.177 0.342 0.544- 11 1.49
48 0.235 0.423 0.371- 26 1.02
49 0.180 0.431 0.385- 26 1.02
50 0.140 0.535 0.735- 27 1.02
51 0.113 0.471 0.687- 27 1.02
52 0.662 0.618 0.368- 4 1.10
53 0.628 0.637 0.276- 4 1.10
54 0.539 0.660 0.377- 21 0.99
55 0.629 0.515 0.505- 5 1.10
56 0.571 0.506 0.522- 5 1.10
57 0.598 0.583 0.552- 5 1.10
58 0.636 0.795 0.522- 6 1.10
59 0.677 0.730 0.513- 6 1.10
60 0.622 0.711 0.551- 6 1.10
61 0.558 0.786 0.372- 23 0.97
62 0.669 0.810 0.341- 24 0.97
63 0.533 0.447 0.218- 14 1.49
64 0.609 0.465 0.170- 14 1.49
65 0.569 0.264 0.375- 15 1.49
66 0.512 0.353 0.357- 15 1.49
67 0.657 0.352 0.413- 16 1.49
68 0.651 0.274 0.287- 16 1.49
69 0.702 0.433 0.295- 29 1.02
70 0.691 0.395 0.197- 29 1.02
71 0.503 0.295 0.186- 30 1.01
72 0.543 0.236 0.193- 30 1.01
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)
0.361946960 0.556228890 0.413215720
0.357516600 0.444404700 0.558636930
0.454634230 0.486592160 0.394251980
0.628974160 0.636388560 0.349688840
0.596781970 0.541972110 0.502041970
0.641397170 0.741882500 0.503429400
0.338553820 0.529676680 0.523850220
0.423478220 0.566999570 0.408878480
0.233215110 0.532381190 0.558242270
0.191094090 0.446102960 0.699763360
0.214095170 0.386736340 0.517240920
0.585936040 0.573964490 0.387159270
0.623289500 0.724888620 0.386238920
0.580173100 0.449044150 0.247114930
0.549074170 0.314566240 0.313596070
0.647261300 0.345571620 0.315422950
0.351753310 0.586422800 0.599949770
0.283697230 0.528198520 0.516800690
0.436494150 0.601968270 0.507707030
0.436421430 0.618669330 0.326000980
0.535910280 0.610432180 0.381675880
0.586500020 0.509395360 0.319957320
0.568410330 0.739704660 0.374763670
0.651057120 0.774191380 0.316376720
0.213614980 0.454434670 0.592355130
0.208012400 0.407838850 0.406813560
0.140687680 0.485099450 0.720017970
0.592736220 0.370874740 0.290127540
0.688278320 0.391781320 0.264257390
0.525182560 0.271499050 0.226448600
0.351958520 0.520497460 0.360934700
0.346385860 0.604585220 0.396213970
0.381657410 0.604777540 0.590360340
0.348818300 0.405828060 0.509298930
0.341775770 0.430604220 0.622318780
0.393827400 0.443189600 0.568628730
0.490676380 0.496229030 0.391222570
0.445087350 0.462226520 0.331263780
0.448416860 0.451081780 0.448831020
0.467310550 0.616147220 0.513938710
0.468398120 0.619875830 0.314425910
0.231515540 0.576701680 0.638490600
0.204310400 0.560599830 0.486562110
0.184417970 0.372968000 0.714127720
0.222673500 0.475247530 0.765890470
0.257381410 0.350065960 0.523087510
0.176512360 0.342078670 0.543890470
0.235035970 0.422533050 0.370811440
0.180047510 0.431275650 0.384720560
0.139895660 0.534725330 0.734967060
0.112668700 0.471329930 0.686513210
0.662360790 0.618049650 0.368434720
0.628121840 0.637163860 0.276054070
0.538627520 0.659519090 0.377147400
0.628897110 0.515386270 0.504893980
0.570642280 0.506476700 0.522349740
0.597682450 0.582532950 0.551629040
0.636150770 0.794669570 0.521623820
0.676987580 0.730470240 0.512799490
0.622410280 0.711334200 0.551191050
0.557897810 0.785513240 0.371830360
0.668926140 0.809912850 0.341404530
0.532529350 0.447019000 0.218348680
0.609399110 0.465079230 0.169652200
0.569032660 0.263832740 0.374779460
0.512263020 0.352560590 0.356875010
0.656531700 0.351710430 0.412864370
0.651092560 0.274148760 0.287230390
0.701608600 0.432592060 0.294550380
0.691257560 0.394744520 0.196766400
0.502989380 0.294670040 0.185829050
0.542564640 0.236070810 0.192774420
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)
0.36194696 0.55622889 0.41321572
0.35751660 0.44440470 0.55863693
0.45463423 0.48659216 0.39425198
0.62897416 0.63638856 0.34968884
0.59678197 0.54197211 0.50204197
0.64139717 0.74188250 0.50342940
0.33855382 0.52967668 0.52385022
0.42347822 0.56699957 0.40887848
0.23321511 0.53238119 0.55824227
0.19109409 0.44610296 0.69976336
0.21409517 0.38673634 0.51724092
0.58593604 0.57396449 0.38715927
0.62328950 0.72488862 0.38623892
0.58017310 0.44904415 0.24711493
0.54907417 0.31456624 0.31359607
0.64726130 0.34557162 0.31542295
0.35175331 0.58642280 0.59994977
0.28369723 0.52819852 0.51680069
0.43649415 0.60196827 0.50770703
0.43642143 0.61866933 0.32600098
0.53591028 0.61043218 0.38167588
0.58650002 0.50939536 0.31995732
0.56841033 0.73970466 0.37476367
0.65105712 0.77419138 0.31637672
0.21361498 0.45443467 0.59235513
0.20801240 0.40783885 0.40681356
0.14068768 0.48509945 0.72001797
0.59273622 0.37087474 0.29012754
0.68827832 0.39178132 0.26425739
0.52518256 0.27149905 0.22644860
0.35195852 0.52049746 0.36093470
0.34638586 0.60458522 0.39621397
0.38165741 0.60477754 0.59036034
0.34881830 0.40582806 0.50929893
0.34177577 0.43060422 0.62231878
0.39382740 0.44318960 0.56862873
0.49067638 0.49622903 0.39122257
0.44508735 0.46222652 0.33126378
0.44841686 0.45108178 0.44883102
0.46731055 0.61614722 0.51393871
0.46839812 0.61987583 0.31442591
0.23151554 0.57670168 0.63849060
0.20431040 0.56059983 0.48656211
0.18441797 0.37296800 0.71412772
0.22267350 0.47524753 0.76589047
0.25738141 0.35006596 0.52308751
0.17651236 0.34207867 0.54389047
0.23503597 0.42253305 0.37081144
0.18004751 0.43127565 0.38472056
0.13989566 0.53472533 0.73496706
0.11266870 0.47132993 0.68651321
0.66236079 0.61804965 0.36843472
0.62812184 0.63716386 0.27605407
0.53862752 0.65951909 0.37714740
0.62889711 0.51538627 0.50489398
0.57064228 0.50647670 0.52234974
0.59768245 0.58253295 0.55162904
0.63615077 0.79466957 0.52162382
0.67698758 0.73047024 0.51279949
0.62241028 0.71133420 0.55119105
0.55789781 0.78551324 0.37183036
0.66892614 0.80991285 0.34140453
0.53252935 0.44701900 0.21834868
0.60939911 0.46507923 0.16965220
0.56903266 0.26383274 0.37477946
0.51226302 0.35256059 0.35687501
0.65653170 0.35171043 0.41286437
0.65109256 0.27414876 0.28723039
0.70160860 0.43259206 0.29455038
0.69125756 0.39474452 0.19676640
0.50298938 0.29467004 0.18582905
0.54256464 0.23607081 0.19277442
position of ions in cartesian coordinates (Angst):
10.85840880 11.12457780 6.19823580
10.72549800 8.88809400 8.37955395
13.63902690 9.73184320 5.91377970
18.86922480 12.72777120 5.24533260
17.90345910 10.83944220 7.53062955
19.24191510 14.83765000 7.55144100
10.15661460 10.59353360 7.85775330
12.70434660 11.33999140 6.13317720
6.99645330 10.64762380 8.37363405
5.73282270 8.92205920 10.49645040
6.42285510 7.73472680 7.75861380
17.57808120 11.47928980 5.80738905
18.69868500 14.49777240 5.79358380
17.40519300 8.98088300 3.70672395
16.47222510 6.29132480 4.70394105
19.41783900 6.91143240 4.73134425
10.55259930 11.72845600 8.99924655
8.51091690 10.56397040 7.75201035
13.09482450 12.03936540 7.61560545
13.09264290 12.37338660 4.89001470
16.07730840 12.20864360 5.72513820
17.59500060 10.18790720 4.79935980
17.05230990 14.79409320 5.62145505
19.53171360 15.48382760 4.74565080
6.40844940 9.08869340 8.88532695
6.24037200 8.15677700 6.10220340
4.22063040 9.70198900 10.80026955
17.78208660 7.41749480 4.35191310
20.64834960 7.83562640 3.96386085
15.75547680 5.42998100 3.39672900
10.55875560 10.40994920 5.41402050
10.39157580 12.09170440 5.94320955
11.44972230 12.09555080 8.85540510
10.46454900 8.11656120 7.63948395
10.25327310 8.61208440 9.33478170
11.81482200 8.86379200 8.52943095
14.72029140 9.92458060 5.86833855
13.35262050 9.24453040 4.96895670
13.45250580 9.02163560 6.73246530
14.01931650 12.32294440 7.70908065
14.05194360 12.39751660 4.71638865
6.94546620 11.53403360 9.57735900
6.12931200 11.21199660 7.29843165
5.53253910 7.45936000 10.71191580
6.68020500 9.50495060 11.48835705
7.72144230 7.00131920 7.84631265
5.29537080 6.84157340 8.15835705
7.05107910 8.45066100 5.56217160
5.40142530 8.62551300 5.77080840
4.19686980 10.69450660 11.02450590
3.38006100 9.42659860 10.29769815
19.87082370 12.36099300 5.52652080
18.84365520 12.74327720 4.14081105
16.15882560 13.19038180 5.65721100
18.86691330 10.30772540 7.57340970
17.11926840 10.12953400 7.83524610
17.93047350 11.65065900 8.27443560
19.08452310 15.89339140 7.82435730
20.30962740 14.60940480 7.69199235
18.67230840 14.22668400 8.26786575
16.73693430 15.71026480 5.57745540
20.06778420 16.19825700 5.12106795
15.97588050 8.94038000 3.27523020
18.28197330 9.30158460 2.54478300
17.07097980 5.27665480 5.62169190
15.36789060 7.05121180 5.35312515
19.69595100 7.03420860 6.19296555
19.53277680 5.48297520 4.30845585
21.04825800 8.65184120 4.41825570
20.73772680 7.89489040 2.95149600
15.08968140 5.89340080 2.78743575
16.27693920 4.72141620 2.89161630
--------------------------------------------------------------------------------------------------------
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 1508457. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7979. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2389
Maximum index for augmentation-charges 4252 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 322
total energy-change (2. order) : 0.1510515E+04 (-0.4352840E+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 = 15771.90003141
-Hartree energ DENC = -21289.58786955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.94033099
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02092404
eigenvalues EBANDS = -1041.60816898
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1510.51520010 eV
energy without entropy = 1510.49427606 energy(sigma->0) = 1510.50822542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.1256141E+04 (-0.1178597E+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 = 15771.90003141
-Hartree energ DENC = -21289.58786955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.94033099
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02717001
eigenvalues EBANDS = -2297.75568425
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 254.37393080 eV
energy without entropy = 254.34676079 energy(sigma->0) = 254.36487413
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.6117763E+03 (-0.6076441E+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 = 15771.90003141
-Hartree energ DENC = -21289.58786955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.94033099
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02655879
eigenvalues EBANDS = -2909.53141601
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -357.40241218 eV
energy without entropy = -357.42897097 energy(sigma->0) = -357.41126511
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7588740E+02 (-0.7556047E+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 = 15771.90003141
-Hartree energ DENC = -21289.58786955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.94033099
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03383874
eigenvalues EBANDS = -2985.42609176
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.28980799 eV
energy without entropy = -433.32364673 energy(sigma->0) = -433.30108757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.1748404E+01 (-0.1745605E+01)
number of electron 183.9999971 magnetization
augmentation part 8.2908904 magnetization
Broyden mixing:
rms(total) = 0.42620E+01 rms(broyden)= 0.42595E+01
rms(prec ) = 0.44216E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15771.90003141
-Hartree energ DENC = -21289.58786955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.94033099
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03407467
eigenvalues EBANDS = -2987.17473196
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.03821225 eV
energy without entropy = -435.07228692 energy(sigma->0) = -435.04957047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4585285E+02 (-0.1493694E+02)
number of electron 183.9999972 magnetization
augmentation part 6.4050475 magnetization
Broyden mixing:
rms(total) = 0.20803E+01 rms(broyden)= 0.20795E+01
rms(prec ) = 0.21179E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1516
1.1516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15771.90003141
-Hartree energ DENC = -21715.33738364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.24189617
PAW double counting = 10129.03412744 -9983.54236433
entropy T*S EENTRO = 0.04350341
eigenvalues EBANDS = -2535.76687996
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.18536389 eV
energy without entropy = -389.22886730 energy(sigma->0) = -389.19986503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3443461E+01 (-0.1251519E+01)
number of electron 183.9999972 magnetization
augmentation part 6.1090981 magnetization
Broyden mixing:
rms(total) = 0.10374E+01 rms(broyden)= 0.10372E+01
rms(prec ) = 0.10621E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2911
1.2911 1.2911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15771.90003141
-Hartree energ DENC = -21855.41415345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.44213446
PAW double counting = 15047.77172344 -14903.01315566
entropy T*S EENTRO = 0.04666117
eigenvalues EBANDS = -2399.71685014
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.74190318 eV
energy without entropy = -385.78856435 energy(sigma->0) = -385.75745690
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1432350E+01 (-0.1852052E+00)
number of electron 183.9999972 magnetization
augmentation part 6.2071306 magnetization
Broyden mixing:
rms(total) = 0.41841E+00 rms(broyden)= 0.41837E+00
rms(prec ) = 0.43690E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4946
2.3188 1.0825 1.0825
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15771.90003141
-Hartree energ DENC = -21926.79095694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.39548874
PAW double counting = 17258.63239871 -17114.09147279
entropy T*S EENTRO = 0.04631101
eigenvalues EBANDS = -2330.64305889
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.30955314 eV
energy without entropy = -384.35586416 energy(sigma->0) = -384.32499015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5321296E+00 (-0.8897519E-01)
number of electron 183.9999973 magnetization
augmentation part 6.1734646 magnetization
Broyden mixing:
rms(total) = 0.13392E+00 rms(broyden)= 0.13369E+00
rms(prec ) = 0.15511E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2913
2.3093 1.0621 1.0621 0.7318
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15771.90003141
-Hartree energ DENC = -22012.18177515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.74724372
PAW double counting = 18982.06352981 -18837.84144636
entropy T*S EENTRO = 0.04786557
eigenvalues EBANDS = -2248.75457819
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.77742359 eV
energy without entropy = -383.82528916 energy(sigma->0) = -383.79337878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.5127551E-01 (-0.4483357E-01)
number of electron 183.9999972 magnetization
augmentation part 6.1687403 magnetization
Broyden mixing:
rms(total) = 0.86822E-01 rms(broyden)= 0.86489E-01
rms(prec ) = 0.10362E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2523
2.2418 1.4581 1.0527 1.0527 0.4559
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15771.90003141
-Hartree energ DENC = -22023.26737606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.00340987
PAW double counting = 18997.40775226 -18853.15137855
entropy T*S EENTRO = 0.04630152
eigenvalues EBANDS = -2237.90659412
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.72614808 eV
energy without entropy = -383.77244960 energy(sigma->0) = -383.74158192
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.3239168E-01 (-0.7547782E-02)
number of electron 183.9999972 magnetization
augmentation part 6.1654111 magnetization
Broyden mixing:
rms(total) = 0.82043E-01 rms(broyden)= 0.81872E-01
rms(prec ) = 0.97388E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1352
2.2131 1.5959 1.0610 1.0610 0.4400 0.4400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15771.90003141
-Hartree energ DENC = -22039.92305021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.31503150
PAW double counting = 18994.83638325 -18850.51582872
entropy T*S EENTRO = 0.04932412
eigenvalues EBANDS = -2221.59735334
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.69375640 eV
energy without entropy = -383.74308051 energy(sigma->0) = -383.71019777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.1447446E-01 (-0.1082760E-01)
number of electron 183.9999972 magnetization
augmentation part 6.1626693 magnetization
Broyden mixing:
rms(total) = 0.64844E-01 rms(broyden)= 0.64576E-01
rms(prec ) = 0.79091E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2027
2.2300 2.2300 1.1083 1.1083 0.8933 0.5753 0.2736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15771.90003141
-Hartree energ DENC = -22046.50609143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.43599476
PAW double counting = 18994.27347035 -18849.93448713
entropy T*S EENTRO = 0.05361177
eigenvalues EBANDS = -2215.14351726
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.67928193 eV
energy without entropy = -383.73289370 energy(sigma->0) = -383.69715252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.1147583E-01 (-0.2020393E-01)
number of electron 183.9999973 magnetization
augmentation part 6.1615935 magnetization
Broyden mixing:
rms(total) = 0.97780E-01 rms(broyden)= 0.97392E-01
rms(prec ) = 0.11238E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2365
2.5696 2.5696 1.1361 1.1361 1.0801 0.5652 0.5652 0.2698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15771.90003141
-Hartree energ DENC = -22067.01435576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.78923100
PAW double counting = 18988.00170798 -18843.60821096
entropy T*S EENTRO = 0.05632270
eigenvalues EBANDS = -2195.03423808
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.66780611 eV
energy without entropy = -383.72412881 energy(sigma->0) = -383.68658034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.1278665E-01 (-0.3118397E-01)
number of electron 183.9999972 magnetization
augmentation part 6.1631484 magnetization
Broyden mixing:
rms(total) = 0.49131E-01 rms(broyden)= 0.48525E-01
rms(prec ) = 0.57410E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2172
3.0221 2.4875 1.1505 1.0848 1.0848 0.8123 0.5249 0.5249 0.2633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15771.90003141
-Hartree energ DENC = -22080.93395361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.01316000
PAW double counting = 18983.94310874 -18839.51605291
entropy T*S EENTRO = 0.05412059
eigenvalues EBANDS = -2181.35713929
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.65501946 eV
energy without entropy = -383.70914005 energy(sigma->0) = -383.67305965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.1264506E-02 (-0.1054767E-02)
number of electron 183.9999972 magnetization
augmentation part 6.1606829 magnetization
Broyden mixing:
rms(total) = 0.35487E-01 rms(broyden)= 0.35464E-01
rms(prec ) = 0.42810E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2304
3.3040 2.4954 1.1036 1.1036 1.0313 1.0313 0.9128 0.5288 0.5288 0.2645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15771.90003141
-Hartree energ DENC = -22089.63677746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12624914
PAW double counting = 18969.48913586 -18825.05503554
entropy T*S EENTRO = 0.05558960
eigenvalues EBANDS = -2172.77718256
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.65628396 eV
energy without entropy = -383.71187356 energy(sigma->0) = -383.67481383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.8458917E-02 (-0.1106922E-02)
number of electron 183.9999972 magnetization
augmentation part 6.1578601 magnetization
Broyden mixing:
rms(total) = 0.14430E-01 rms(broyden)= 0.14198E-01
rms(prec ) = 0.18853E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2727
3.6655 2.5180 1.6626 1.2144 1.0293 1.0293 0.7837 0.7837 0.5241 0.5241
0.2644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15771.90003141
-Hartree energ DENC = -22099.68454217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20801235
PAW double counting = 18947.48675146 -18803.04609381
entropy T*S EENTRO = 0.05576231
eigenvalues EBANDS = -2162.82637004
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.66474288 eV
energy without entropy = -383.72050519 energy(sigma->0) = -383.68333032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.1127697E-01 (-0.1032436E-02)
number of electron 183.9999972 magnetization
augmentation part 6.1573061 magnetization
Broyden mixing:
rms(total) = 0.36058E-01 rms(broyden)= 0.35979E-01
rms(prec ) = 0.40958E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2597
4.0463 2.5322 1.9932 1.1942 1.0414 1.0414 0.7031 0.7031 0.5238 0.5238
0.5501 0.2644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15771.90003141
-Hartree energ DENC = -22106.94462822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25196045
PAW double counting = 18934.94827646 -18790.50592756
entropy T*S EENTRO = 0.05867049
eigenvalues EBANDS = -2155.62610848
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.67601985 eV
energy without entropy = -383.73469034 energy(sigma->0) = -383.69557668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.2757153E-02 (-0.2527063E-03)
number of electron 183.9999972 magnetization
augmentation part 6.1576312 magnetization
Broyden mixing:
rms(total) = 0.31878E-01 rms(broyden)= 0.31875E-01
rms(prec ) = 0.36202E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2361
4.2073 2.5310 2.1249 1.1821 1.0415 1.0415 0.6158 0.6158 0.6530 0.6530
0.5692 0.5692 0.2644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15771.90003141
-Hartree energ DENC = -22109.67462240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26696048
PAW double counting = 18931.98211223 -18787.53895162
entropy T*S EENTRO = 0.06005548
eigenvalues EBANDS = -2152.91606820
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.67877701 eV
energy without entropy = -383.73883249 energy(sigma->0) = -383.69879550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.3404609E-02 (-0.6349487E-04)
number of electron 183.9999972 magnetization
augmentation part 6.1580658 magnetization
Broyden mixing:
rms(total) = 0.26162E-01 rms(broyden)= 0.26157E-01
rms(prec ) = 0.29930E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2286
4.3058 2.5100 2.1875 1.2020 0.7902 0.7902 1.0136 1.0136 0.8004 0.8004
0.5289 0.5289 0.2644 0.4638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15771.90003141
-Hartree energ DENC = -22111.37603234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27209232
PAW double counting = 18934.17106410 -18789.72815667
entropy T*S EENTRO = 0.06183271
eigenvalues EBANDS = -2151.22471874
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.68218162 eV
energy without entropy = -383.74401432 energy(sigma->0) = -383.70279252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.2729847E-02 (-0.8264138E-04)
number of electron 183.9999972 magnetization
augmentation part 6.1585747 magnetization
Broyden mixing:
rms(total) = 0.98645E-02 rms(broyden)= 0.97306E-02
rms(prec ) = 0.12293E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1593
4.3022 2.5127 2.1844 1.2074 1.0190 1.0190 0.8035 0.8035 0.7941 0.7941
0.5301 0.5301 0.2644 0.4737 0.1513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15771.90003141
-Hartree energ DENC = -22112.56572200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27237709
PAW double counting = 18937.15400858 -18792.71091479
entropy T*S EENTRO = 0.06398835
eigenvalues EBANDS = -2150.04038569
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.68491146 eV
energy without entropy = -383.74889981 energy(sigma->0) = -383.70624091
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.6190170E-03 (-0.3424579E-04)
number of electron 183.9999972 magnetization
augmentation part 6.1584227 magnetization
Broyden mixing:
rms(total) = 0.96599E-02 rms(broyden)= 0.96555E-02
rms(prec ) = 0.12257E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1143
4.2812 2.5122 2.1423 1.2253 1.0091 1.0091 0.8371 0.8371 0.7857 0.7857
0.5316 0.5316 0.2644 0.4705 0.3025 0.3025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15771.90003141
-Hartree energ DENC = -22112.66243883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27223123
PAW double counting = 18937.35858561 -18792.91547587
entropy T*S EENTRO = 0.06412591
eigenvalues EBANDS = -2149.94429554
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.68553048 eV
energy without entropy = -383.74965639 energy(sigma->0) = -383.70690578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.4926942E-03 (-0.1202100E-05)
number of electron 183.9999972 magnetization
augmentation part 6.1584924 magnetization
Broyden mixing:
rms(total) = 0.91599E-02 rms(broyden)= 0.91581E-02
rms(prec ) = 0.11778E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1390
4.2006 2.5068 2.0393 1.0138 1.0138 1.1967 1.0169 1.0169 0.8236 0.8236
0.7929 0.7929 0.5324 0.5324 0.2644 0.4635 0.3321
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15771.90003141
-Hartree energ DENC = -22112.79965031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27139330
PAW double counting = 18937.63920957 -18793.19572213
entropy T*S EENTRO = 0.06444342
eigenvalues EBANDS = -2149.80743403
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.68602317 eV
energy without entropy = -383.75046659 energy(sigma->0) = -383.70750431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.1657577E-02 (-0.1981403E-04)
number of electron 183.9999972 magnetization
augmentation part 6.1585736 magnetization
Broyden mixing:
rms(total) = 0.84946E-02 rms(broyden)= 0.84925E-02
rms(prec ) = 0.11028E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3595
3.8115 3.4769 3.4769 2.5361 1.5952 0.9334 0.9334 1.1461 1.1461 1.0903
0.7703 0.7703 0.5331 0.5331 0.2644 0.5196 0.4667 0.4667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15771.90003141
-Hartree energ DENC = -22113.36911048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26924620
PAW double counting = 18938.81732221 -18794.37269692
entropy T*S EENTRO = 0.06527548
eigenvalues EBANDS = -2149.23945425
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.68768075 eV
energy without entropy = -383.75295623 energy(sigma->0) = -383.70943924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.2036194E-01 (-0.5768774E-03)
number of electron 183.9999972 magnetization
augmentation part 6.1537391 magnetization
Broyden mixing:
rms(total) = 0.86176E-01 rms(broyden)= 0.85933E-01
rms(prec ) = 0.95188E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2296
5.4082 2.4854 2.2485 2.2485 1.1398 1.1398 1.1279 1.1279 0.9810 0.9810
0.7984 0.7984 0.5340 0.5340 0.2644 0.4471 0.3751 0.3615 0.3615
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15771.90003141
-Hartree energ DENC = -22117.80674398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27076723
PAW double counting = 18943.24561565 -18798.79766847
entropy T*S EENTRO = 0.06588507
eigenvalues EBANDS = -2144.82763520
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70804270 eV
energy without entropy = -383.77392777 energy(sigma->0) = -383.73000439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.1206739E-01 (-0.4242544E-02)
number of electron 183.9999972 magnetization
augmentation part 6.1565157 magnetization
Broyden mixing:
rms(total) = 0.32352E-01 rms(broyden)= 0.32225E-01
rms(prec ) = 0.35250E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1963
5.6091 2.6321 2.2410 2.2410 1.0161 1.0161 1.1154 1.1154 0.9456 0.9456
0.9270 0.6623 0.5323 0.5323 0.2644 0.4787 0.4093 0.4093 0.4163 0.4163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15771.90003141
-Hartree energ DENC = -22117.66080393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27172777
PAW double counting = 18943.18263642 -18798.73441760
entropy T*S EENTRO = 0.06355407
eigenvalues EBANDS = -2144.96040904
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.69597530 eV
energy without entropy = -383.75952937 energy(sigma->0) = -383.71715999
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.5352381E-03 (-0.1163691E-02)
number of electron 183.9999972 magnetization
augmentation part 6.1581758 magnetization
Broyden mixing:
rms(total) = 0.56958E-02 rms(broyden)= 0.51378E-02
rms(prec ) = 0.57971E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2390
6.5243 2.9127 2.4264 0.7832 0.7832 1.4337 1.2127 1.2127 1.1101 1.1101
0.8019 0.8019 0.7667 0.7667 0.5300 0.5300 0.2644 0.5525 0.5525 0.4713
0.4713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15771.90003141
-Hartree energ DENC = -22117.32741554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26672837
PAW double counting = 18941.41607900 -18796.96742615
entropy T*S EENTRO = 0.06486478
eigenvalues EBANDS = -2145.29107801
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.69651054 eV
energy without entropy = -383.76137533 energy(sigma->0) = -383.71813214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.2667212E-02 (-0.1502733E-03)
number of electron 183.9999972 magnetization
augmentation part 6.1582844 magnetization
Broyden mixing:
rms(total) = 0.61082E-02 rms(broyden)= 0.60426E-02
rms(prec ) = 0.67910E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2321
6.6378 2.9621 2.4099 1.4699 1.4699 0.9188 0.9188 1.2133 1.0745 1.0745
0.6727 0.6727 0.8228 0.8228 0.5308 0.5308 0.6241 0.6241 0.2644 0.5027
0.4448 0.4448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15771.90003141
-Hartree energ DENC = -22117.79250485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26701835
PAW double counting = 18940.87120497 -18796.42328818
entropy T*S EENTRO = 0.06538684
eigenvalues EBANDS = -2144.82873189
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.69917775 eV
energy without entropy = -383.76456459 energy(sigma->0) = -383.72097337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1221738E-02 (-0.1854240E-04)
number of electron 183.9999972 magnetization
augmentation part 6.1582421 magnetization
Broyden mixing:
rms(total) = 0.83753E-02 rms(broyden)= 0.83668E-02
rms(prec ) = 0.94541E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2829
7.0270 3.3858 2.4190 1.6698 1.6698 0.9053 0.9053 1.0649 1.0649 1.0986
1.0986 0.9772 0.6956 0.6956 0.7201 0.7201 0.5312 0.5312 0.6339 0.2644
0.5196 0.4538 0.4538
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15771.90003141
-Hartree energ DENC = -22117.77276762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26430207
PAW double counting = 18940.81636354 -18796.36888012
entropy T*S EENTRO = 0.06560462
eigenvalues EBANDS = -2144.84675900
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70039949 eV
energy without entropy = -383.76600411 energy(sigma->0) = -383.72226770
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.3220465E-02 (-0.4743989E-04)
number of electron 183.9999972 magnetization
augmentation part 6.1580628 magnetization
Broyden mixing:
rms(total) = 0.37538E-02 rms(broyden)= 0.37185E-02
rms(prec ) = 0.39166E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3139
7.2036 3.7551 2.3279 2.3279 1.5689 1.5689 0.8598 0.8598 1.1968 1.0738
1.0738 0.7250 0.7250 0.8999 0.7166 0.7166 0.5317 0.5317 0.2644 0.6428
0.5298 0.5298 0.4521 0.4521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15771.90003141
-Hartree energ DENC = -22118.39941298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25584659
PAW double counting = 18943.38700730 -18798.93865668
entropy T*S EENTRO = 0.06485123
eigenvalues EBANDS = -2144.21499243
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70361996 eV
energy without entropy = -383.76847119 energy(sigma->0) = -383.72523703
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.1052484E-02 (-0.4411581E-04)
number of electron 183.9999972 magnetization
augmentation part 6.1581200 magnetization
Broyden mixing:
rms(total) = 0.45700E-02 rms(broyden)= 0.45660E-02
rms(prec ) = 0.51239E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3190
7.5670 3.9636 2.4284 2.4284 1.5714 1.5714 0.8709 0.8709 1.1813 1.0683
1.0683 0.7004 0.7004 0.7336 0.7336 0.7892 0.7892 0.5317 0.5317 0.2644
0.5907 0.5907 0.5244 0.4531 0.4531
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15771.90003141
-Hartree energ DENC = -22118.28014629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25229942
PAW double counting = 18944.39226217 -18799.94465837
entropy T*S EENTRO = 0.06525209
eigenvalues EBANDS = -2144.33141847
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70467244 eV
energy without entropy = -383.76992453 energy(sigma->0) = -383.72642314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.3585008E-03 (-0.4991402E-05)
number of electron 183.9999972 magnetization
augmentation part 6.1581565 magnetization
Broyden mixing:
rms(total) = 0.37002E-02 rms(broyden)= 0.36999E-02
rms(prec ) = 0.40709E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3181
7.6216 4.0372 2.4151 2.4151 1.6127 1.6127 0.8819 0.8819 1.1153 1.1153
1.1105 1.0021 1.0021 0.7043 0.7043 0.7344 0.7344 0.5315 0.5315 0.6823
0.2644 0.5958 0.5302 0.5302 0.4523 0.4523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15771.90003141
-Hartree energ DENC = -22118.41489075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25188483
PAW double counting = 18944.34021481 -18799.89256252
entropy T*S EENTRO = 0.06520316
eigenvalues EBANDS = -2144.19661747
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70503094 eV
energy without entropy = -383.77023410 energy(sigma->0) = -383.72676533
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.3203839E-03 (-0.3739788E-05)
number of electron 183.9999972 magnetization
augmentation part 6.1580045 magnetization
Broyden mixing:
rms(total) = 0.27674E-02 rms(broyden)= 0.27639E-02
rms(prec ) = 0.30590E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3588
7.9922 4.3806 2.5059 2.5059 1.4105 1.4105 1.3734 1.3734 0.8850 0.8850
1.2554 1.1428 1.1428 0.7117 0.7117 0.7305 0.7305 0.8150 0.8150 0.5315
0.5315 0.2644 0.5656 0.5656 0.5484 0.4521 0.4521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15771.90003141
-Hartree energ DENC = -22118.48040657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25221400
PAW double counting = 18944.04087902 -18799.59357077
entropy T*S EENTRO = 0.06517855
eigenvalues EBANDS = -2144.13138257
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70535133 eV
energy without entropy = -383.77052987 energy(sigma->0) = -383.72707751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 260
total energy-change (2. order) :-0.3553816E-03 (-0.1014267E-04)
number of electron 183.9999972 magnetization
augmentation part 6.1578568 magnetization
Broyden mixing:
rms(total) = 0.92342E-03 rms(broyden)= 0.90065E-03
rms(prec ) = 0.99685E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4008
8.2277 4.9216 2.5344 2.5344 1.5940 1.5940 1.6115 1.3968 1.3968 0.8840
0.8840 1.1066 1.1066 0.7112 0.7112 0.9464 0.9464 0.7494 0.7494 0.5315
0.5315 0.2644 0.6944 0.6013 0.5440 0.5440 0.4521 0.4521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15771.90003141
-Hartree energ DENC = -22118.61359414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25202745
PAW double counting = 18943.70832333 -18799.26099667
entropy T*S EENTRO = 0.06489358
eigenvalues EBANDS = -2143.99809726
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70570671 eV
energy without entropy = -383.77060029 energy(sigma->0) = -383.72733790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.2988433E-03 (-0.4692696E-05)
number of electron 183.9999972 magnetization
augmentation part 6.1577193 magnetization
Broyden mixing:
rms(total) = 0.14940E-02 rms(broyden)= 0.14907E-02
rms(prec ) = 0.16473E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3908
8.3746 5.0336 2.5147 2.5147 2.0520 1.5820 1.5820 1.3366 1.3366 0.8843
0.8843 1.1166 1.1166 0.7115 0.7115 0.9556 0.7455 0.7455 0.8081 0.5315
0.5315 0.2644 0.7507 0.6963 0.4522 0.4522 0.5651 0.5418 0.5418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15771.90003141
-Hartree energ DENC = -22118.66659661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25222630
PAW double counting = 18943.44162817 -18798.99460253
entropy T*S EENTRO = 0.06481785
eigenvalues EBANDS = -2143.94521573
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70600555 eV
energy without entropy = -383.77082340 energy(sigma->0) = -383.72761150
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.4949060E-04 (-0.1935997E-06)
number of electron 183.9999972 magnetization
augmentation part 6.1577155 magnetization
Broyden mixing:
rms(total) = 0.15240E-02 rms(broyden)= 0.15236E-02
rms(prec ) = 0.16789E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3961
8.4393 4.9439 2.6225 2.6225 1.7793 1.7793 1.7375 1.2740 1.2740 0.8844
0.8844 1.1747 1.1747 0.7111 0.7111 0.9534 0.9534 0.9469 0.9469 0.7491
0.7491 0.5315 0.5315 0.2644 0.6306 0.6306 0.5399 0.5399 0.4521 0.4521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15771.90003141
-Hartree energ DENC = -22118.67721895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25232192
PAW double counting = 18943.49147504 -18799.04451777
entropy T*S EENTRO = 0.06481191
eigenvalues EBANDS = -2143.93466420
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70605504 eV
energy without entropy = -383.77086695 energy(sigma->0) = -383.72765901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.4321172E-04 (-0.4707287E-06)
number of electron 183.9999972 magnetization
augmentation part 6.1577458 magnetization
Broyden mixing:
rms(total) = 0.10472E-02 rms(broyden)= 0.10468E-02
rms(prec ) = 0.11502E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4419
8.5702 5.4084 2.9845 2.4524 1.9546 1.9546 1.9396 1.3610 1.3610 1.5093
0.8843 0.8843 1.0826 1.0826 1.0301 1.0301 0.7111 0.7111 0.8651 0.8651
0.7456 0.7456 0.5315 0.5315 0.2644 0.6268 0.6268 0.5404 0.5404 0.4521
0.4521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15771.90003141
-Hartree energ DENC = -22118.67136126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25217620
PAW double counting = 18943.34519167 -18798.89826787
entropy T*S EENTRO = 0.06485606
eigenvalues EBANDS = -2143.94043006
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70609825 eV
energy without entropy = -383.77095431 energy(sigma->0) = -383.72771694
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.6167155E-04 (-0.9773517E-06)
number of electron 183.9999972 magnetization
augmentation part 6.1577945 magnetization
Broyden mixing:
rms(total) = 0.43045E-03 rms(broyden)= 0.42550E-03
rms(prec ) = 0.46575E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4043
8.5647 5.4055 3.0095 2.4676 2.0254 1.9115 1.9115 1.3609 1.3609 0.8843
0.8843 1.4208 0.7110 0.7110 1.0092 1.0092 1.0851 1.0851 0.7447 0.7447
0.8584 0.8584 0.5315 0.5315 0.2644 0.4522 0.4522 0.6164 0.6164 0.5383
0.5383 0.3721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15771.90003141
-Hartree energ DENC = -22118.66656872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25209654
PAW double counting = 18943.32051414 -18798.87366288
entropy T*S EENTRO = 0.06493340
eigenvalues EBANDS = -2143.94520941
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70615992 eV
energy without entropy = -383.77109332 energy(sigma->0) = -383.72780439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.9678406E-06 (-0.1210838E-06)
number of electron 183.9999972 magnetization
augmentation part 6.1577945 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15771.90003141
-Hartree energ DENC = -22118.66746590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25211001
PAW double counting = 18943.33609217 -18798.88923572
entropy T*S EENTRO = 0.06492766
eigenvalues EBANDS = -2143.94432612
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70616089 eV
energy without entropy = -383.77108855 energy(sigma->0) = -383.72780344
--------------------------------------------------------------------------------------------------------
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 -57.1489 2 -57.1785 3 -57.3026 4 -57.9451 5 -57.8498
6 -58.2763 7 -92.8085 8 -92.8725 9 -93.1906 10 -93.0509
11 -93.0230 12 -93.5648 13 -93.8528 14 -93.3605 15 -93.0567
16 -93.0464 17 -79.0291 18 -79.7053 19 -79.8178 20 -79.4504
21 -80.0371 22 -80.0997 23 -80.8156 24 -80.5374 25 -72.2381
26 -72.4279 27 -72.5930 28 -72.1190 29 -72.4780 30 -72.5511
31 -41.2803 32 -41.1938 33 -43.1464 34 -41.0122 35 -40.9795
36 -41.0370 37 -41.1249 38 -41.1182 39 -41.1193 40 -44.1451
41 -43.6756 42 -39.9416 43 -39.8532 44 -40.0559 45 -40.0363
46 -39.9649 47 -40.0407 48 -43.1087 49 -43.1446 50 -43.2509
51 -43.2753 52 -42.0437 53 -41.9701 54 -43.9104 55 -41.6390
56 -41.5987 57 -41.6837 58 -42.0900 59 -42.0616 60 -42.0382
61 -45.1191 62 -44.9615 63 -40.1222 64 -40.0787 65 -40.1155
66 -40.0682 67 -40.0082 68 -39.9638 69 -43.2388 70 -43.1961
71 -43.2648 72 -43.2788
E-fermi : -5.4375 XC(G=0): -1.0350 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3375 2.00000
2 -24.8083 2.00000
3 -24.5420 2.00000
4 -24.3254 2.00000
5 -24.0093 2.00000
6 -23.9258 2.00000
7 -23.7289 2.00000
8 -23.3214 2.00000
9 -20.7525 2.00000
10 -20.7507 2.00000
11 -20.5928 2.00000
12 -20.5695 2.00000
13 -19.7865 2.00000
14 -19.7701 2.00000
15 -17.5625 2.00000
16 -17.0852 2.00000
17 -16.7332 2.00000
18 -16.6788 2.00000
19 -16.2503 2.00000
20 -15.9332 2.00000
21 -14.1099 2.00000
22 -13.7201 2.00000
23 -13.5237 2.00000
24 -12.9849 2.00000
25 -12.9680 2.00000
26 -12.8916 2.00000
27 -12.6859 2.00000
28 -12.5740 2.00000
29 -12.2625 2.00000
30 -12.0260 2.00000
31 -11.6859 2.00000
32 -11.6803 2.00000
33 -11.6518 2.00000
34 -11.6335 2.00000
35 -11.5350 2.00000
36 -11.4347 2.00000
37 -10.8723 2.00000
38 -10.5153 2.00000
39 -10.4962 2.00000
40 -10.3327 2.00000
41 -10.1233 2.00000
42 -10.0094 2.00000
43 -9.8448 2.00000
44 -9.8210 2.00000
45 -9.7349 2.00000
46 -9.7207 2.00000
47 -9.6152 2.00000
48 -9.5467 2.00000
49 -9.4394 2.00000
50 -9.4324 2.00000
51 -9.3369 2.00000
52 -9.2307 2.00000
53 -9.1205 2.00000
54 -9.0866 2.00000
55 -9.0061 2.00000
56 -8.8964 2.00000
57 -8.7932 2.00000
58 -8.7753 2.00000
59 -8.7111 2.00000
60 -8.5902 2.00000
61 -8.5380 2.00000
62 -8.4740 2.00000
63 -8.3586 2.00000
64 -8.2510 2.00000
65 -8.2260 2.00000
66 -8.1675 2.00000
67 -8.0612 2.00000
68 -7.8752 2.00000
69 -7.7931 2.00000
70 -7.6788 2.00000
71 -7.5389 2.00000
72 -7.4979 2.00000
73 -7.4822 2.00000
74 -7.4095 2.00000
75 -7.3199 2.00000
76 -7.3086 2.00000
77 -7.1678 2.00000
78 -7.1444 2.00000
79 -6.9851 2.00000
80 -6.8619 2.00000
81 -6.7557 2.00000
82 -6.5547 2.00000
83 -6.4174 2.00000
84 -6.3920 2.00000
85 -6.2906 2.00000
86 -6.2502 2.00000
87 -6.1830 2.00000
88 -5.6595 2.06620
89 -5.6489 2.06014
90 -5.6345 2.04704
91 -5.5958 1.97565
92 -5.5599 1.85096
93 -1.0406 -0.00000
94 -0.5630 -0.00000
95 -0.4707 -0.00000
96 -0.3778 -0.00000
97 -0.3481 -0.00000
98 -0.2240 -0.00000
99 -0.1164 -0.00000
100 0.1088 0.00000
101 0.1546 0.00000
102 0.1818 0.00000
103 0.2269 0.00000
104 0.2827 0.00000
105 0.3565 0.00000
106 0.3836 0.00000
107 0.3999 0.00000
108 0.4656 0.00000
109 0.4816 0.00000
110 0.5020 0.00000
111 0.5694 0.00000
112 0.5717 0.00000
113 0.6157 0.00000
114 0.6556 0.00000
115 0.7174 0.00000
116 0.7244 0.00000
117 0.7507 0.00000
118 0.7677 0.00000
119 0.8126 0.00000
120 0.8779 0.00000
121 0.8949 0.00000
122 0.9168 0.00000
123 0.9525 0.00000
124 0.9576 0.00000
125 1.0046 0.00000
126 1.0318 0.00000
127 1.0616 0.00000
128 1.0726 0.00000
129 1.0941 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
10.153 13.501 0.001 -0.003 -0.001 -0.002 0.010 0.005
13.501 17.951 0.001 -0.004 -0.002 -0.003 0.013 0.006
0.001 0.001 -4.294 -0.002 0.001 8.402 0.004 -0.002
-0.003 -0.004 -0.002 -4.289 -0.002 0.004 8.393 0.004
-0.001 -0.002 0.001 -0.002 -4.287 -0.002 0.004 8.390
-0.002 -0.003 8.402 0.004 -0.002 -18.574 -0.008 0.004
0.010 0.013 0.004 8.393 0.004 -0.008 -18.557 -0.007
0.005 0.006 -0.002 0.004 8.390 0.004 -0.007 -18.552
total augmentation occupancy for first ion, spin component: 1
7.276 -3.086 0.059 -0.175 -0.108 0.008 -0.027 -0.017
-3.086 1.334 -0.043 0.141 0.083 -0.004 0.015 0.009
0.059 -0.043 1.592 -0.003 0.002 0.139 0.005 -0.002
-0.175 0.141 -0.003 1.601 -0.009 0.005 0.129 0.003
-0.108 0.083 0.002 -0.009 1.601 -0.002 0.003 0.126
0.008 -0.004 0.139 0.005 -0.002 0.012 0.001 -0.000
-0.027 0.015 0.005 0.129 0.003 0.001 0.011 0.000
-0.017 0.009 -0.002 0.003 0.126 -0.000 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 4796.49452 5327.31757 5648.07553 1916.25337 943.85141 -2167.64146
Hartree 6552.16528 7402.48547 8163.95035 1644.92937 771.96716 -1987.76883
E(xc) -723.06790 -723.81694 -725.01154 0.68647 0.41183 -0.18693
Local -13282.49080-14707.10611-15848.40799 -3534.54280 -1688.39460 4160.20799
n-local -64.99107 -63.04502 -66.58824 0.89332 0.52374 0.48337
augment 8.16001 9.80820 13.57695 -1.43580 -1.10419 -0.15291
Kinetic 2689.98709 2730.21235 2790.06031 -26.53183 -27.08182 -4.74221
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.9801215 -11.3817344 -11.5818948 0.2521030 0.1735305 0.1990195
in kB -1.9546780 -2.0261730 -2.0618055 0.0448793 0.0308919 0.0354294
external PRESSURE = -2.0142188 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
-----------------------------------------------------------------------------------------------
0.112E+03 -.288E+02 0.113E+03 -.111E+03 0.281E+02 -.110E+03 -.151E+01 0.662E+00 -.310E+01 -.128E-02 -.658E-03 0.427E-02
-.362E+01 0.156E+03 -.742E+02 0.248E+01 -.153E+03 0.733E+02 0.106E+01 -.303E+01 0.895E+00 -.121E-02 0.519E-02 -.934E-03
0.164E+02 0.130E+03 0.260E+02 -.180E+02 -.127E+03 -.255E+02 0.150E+01 -.261E+01 -.523E+00 -.301E-02 0.171E-02 0.113E-02
-.179E+03 -.212E+02 0.535E+02 0.176E+03 0.214E+02 -.514E+02 0.293E+01 -.219E+00 -.216E+01 -.811E-03 0.511E-03 0.103E-03
-.106E+03 0.478E+02 -.174E+03 0.106E+03 -.469E+02 0.171E+03 0.681E+00 -.864E+00 0.278E+01 -.981E-03 0.630E-03 0.800E-03
-.121E+03 -.955E+02 -.137E+03 0.120E+03 0.948E+02 0.134E+03 0.918E+00 0.683E+00 0.268E+01 -.584E-03 -.884E-04 0.154E-03
0.316E+02 0.287E+02 -.704E-01 -.278E+02 -.298E+02 -.141E-01 -.357E+01 0.113E+01 0.164E+00 0.144E-02 0.132E-02 0.846E-03
0.661E+02 0.181E+02 0.476E+02 -.665E+02 -.209E+02 -.488E+02 0.456E+00 0.276E+01 0.122E+01 -.370E-02 -.416E-03 0.137E-02
0.171E+03 -.139E+03 -.222E+02 -.173E+03 0.141E+03 0.231E+02 0.235E+01 -.210E+01 -.926E+00 0.336E-02 0.295E-03 -.750E-03
0.597E+02 0.711E+02 -.137E+03 -.592E+02 -.721E+02 0.139E+03 -.400E+00 0.926E+00 -.233E+01 0.149E-02 0.209E-03 -.816E-04
0.872E+02 0.178E+03 0.133E+01 -.871E+02 -.180E+03 -.239E+01 -.731E-01 0.217E+01 0.106E+01 0.123E-02 0.784E-03 -.514E-03
-.121E+03 -.119E+02 -.471E+02 0.123E+03 0.134E+02 0.499E+02 -.184E+01 -.153E+01 -.286E+01 -.116E-02 0.987E-03 0.593E-03
-.125E+03 -.761E+02 -.329E+02 0.127E+03 0.745E+02 0.352E+02 -.214E+01 0.158E+01 -.224E+01 -.710E-03 0.617E-04 0.730E-04
-.151E+02 0.362E+02 0.189E+03 0.139E+02 -.375E+02 -.192E+03 0.123E+01 0.121E+01 0.342E+01 -.167E-02 0.300E-02 -.942E-03
0.290E+02 0.138E+03 -.670E+02 -.306E+02 -.139E+03 0.689E+02 0.169E+01 0.105E+01 -.177E+01 -.107E-02 0.865E-03 0.309E-02
-.144E+03 0.155E+03 -.510E+02 0.146E+03 -.156E+03 0.519E+02 -.170E+01 0.961E+00 -.949E+00 0.392E-03 -.850E-03 0.131E-02
0.875E+02 -.199E+03 -.275E+03 -.114E+03 0.206E+03 0.302E+03 0.265E+02 -.737E+01 -.266E+02 0.506E-03 -.378E-02 -.360E-02
0.169E+03 -.647E+02 0.670E+02 -.170E+03 0.632E+02 -.814E+02 0.770E+00 0.147E+01 0.144E+02 0.761E-02 0.139E-02 0.307E-03
-.475E+01 -.162E+03 -.225E+03 -.246E+02 0.163E+03 0.245E+03 0.294E+02 -.823E+00 -.200E+02 -.546E-02 -.187E-02 0.242E-03
0.134E+03 -.216E+03 0.258E+03 -.165E+03 0.234E+03 -.274E+03 0.306E+02 -.181E+02 0.160E+02 -.315E-02 -.162E-02 0.192E-02
0.859E+02 -.756E+02 0.113E+02 -.114E+03 0.534E+02 -.101E+02 0.282E+02 0.222E+02 -.118E+01 -.239E-02 0.614E-03 0.441E-03
-.124E+03 0.537E+02 0.944E+02 0.128E+03 -.555E+02 -.928E+02 -.403E+01 0.195E+01 -.155E+01 -.202E-02 0.353E-02 0.571E-03
0.104E+03 -.240E+03 0.303E+02 -.118E+03 0.209E+03 -.324E+02 0.141E+02 0.300E+02 0.210E+01 -.137E-02 -.484E-03 -.206E-05
-.218E+03 -.208E+03 0.188E+03 0.212E+03 0.196E+03 -.224E+03 0.621E+01 0.114E+02 0.358E+02 -.812E-03 -.214E-03 -.151E-03
0.128E+03 0.525E+02 -.528E+02 -.128E+03 -.535E+02 0.533E+02 -.759E+00 0.920E+00 -.428E+00 0.294E-02 0.885E-03 -.707E-03
0.141E+03 0.103E+03 0.162E+03 -.142E+03 -.118E+03 -.160E+03 0.127E+01 0.149E+02 -.141E+01 0.127E-02 0.731E-03 -.262E-03
0.191E+03 -.201E+02 -.108E+03 -.187E+03 0.111E+02 0.119E+03 -.413E+01 0.898E+01 -.113E+02 0.937E-03 0.447E-03 -.641E-04
-.688E+02 0.130E+03 0.336E+02 0.692E+02 -.131E+03 -.343E+02 -.497E+00 0.805E+00 0.633E+00 -.101E-02 0.164E-02 0.982E-03
-.252E+03 0.587E+02 0.564E+02 0.255E+03 -.700E+02 -.513E+02 -.329E+01 0.114E+02 -.515E+01 0.855E-03 0.149E-02 -.679E-03
0.673E+02 0.180E+03 0.817E+02 -.727E+02 -.184E+03 -.686E+02 0.540E+01 0.425E+01 -.130E+02 -.125E-02 0.150E-03 -.116E-02
0.403E+02 0.367E+02 0.704E+02 -.417E+02 -.401E+02 -.742E+02 0.147E+01 0.338E+01 0.377E+01 0.174E-03 0.730E-03 0.135E-02
0.532E+02 -.708E+02 0.390E+02 -.554E+02 0.754E+02 -.403E+02 0.225E+01 -.462E+01 0.126E+01 0.402E-03 -.127E-02 0.931E-03
-.592E+02 -.630E+02 -.345E+02 0.665E+02 0.661E+02 0.335E+02 -.734E+01 -.314E+01 0.102E+01 -.194E-02 -.120E-02 -.202E-03
0.141E+02 0.759E+02 0.288E+02 -.153E+02 -.797E+02 -.324E+02 0.127E+01 0.379E+01 0.357E+01 0.109E-03 0.136E-02 0.585E-03
0.191E+02 0.455E+02 -.698E+02 -.213E+02 -.469E+02 0.745E+02 0.228E+01 0.137E+01 -.467E+01 0.348E-03 0.990E-03 -.102E-02
-.508E+02 0.377E+02 -.324E+02 0.561E+02 -.379E+02 0.332E+02 -.531E+01 0.150E+00 -.775E+00 -.131E-02 0.798E-03 -.249E-03
-.386E+02 0.211E+02 0.371E+00 0.439E+02 -.202E+02 -.612E+00 -.532E+01 -.933E+00 0.247E+00 -.701E-03 0.328E-03 0.227E-03
0.254E+02 0.503E+02 0.624E+02 -.267E+02 -.527E+02 -.670E+02 0.135E+01 0.240E+01 0.460E+01 -.606E-03 0.472E-03 0.325E-03
0.580E+01 0.670E+02 -.418E+02 -.670E+01 -.705E+02 0.458E+02 0.885E+00 0.351E+01 -.399E+01 -.723E-03 0.487E-03 0.228E-03
-.798E+02 -.496E+02 -.473E+02 0.877E+02 0.521E+02 0.483E+02 -.782E+01 -.249E+01 -.965E+00 -.618E-03 -.217E-03 -.146E-05
-.602E+02 -.312E+02 0.558E+02 0.682E+02 0.316E+02 -.575E+02 -.801E+01 -.338E+00 0.160E+01 -.457E-03 -.109E-03 0.177E-03
0.261E+02 -.495E+02 -.381E+02 -.262E+02 0.513E+02 0.405E+02 0.465E-01 -.187E+01 -.245E+01 0.605E-03 -.114E-04 -.190E-03
0.538E+02 -.401E+02 0.319E+02 -.556E+02 0.412E+02 -.341E+02 0.178E+01 -.118E+01 0.224E+01 0.484E-03 -.219E-05 -.521E-04
0.223E+02 0.527E+02 -.278E+02 -.227E+02 -.557E+02 0.282E+02 0.418E+00 0.304E+01 -.496E+00 0.249E-03 -.460E-04 0.385E-04
-.717E+01 -.628E+01 -.515E+02 0.915E+01 0.748E+01 0.535E+02 -.199E+01 -.120E+01 -.209E+01 0.401E-03 0.967E-04 -.478E-05
-.124E+02 0.554E+02 -.191E+01 0.151E+02 -.569E+02 0.210E+01 -.267E+01 0.153E+01 -.189E+00 0.315E-03 0.283E-03 -.382E-04
0.477E+02 0.504E+02 -.466E+01 -.500E+02 -.523E+02 0.546E+01 0.230E+01 0.188E+01 -.804E+00 0.157E-03 0.270E-04 -.101E-03
-.310E+02 -.288E+01 0.685E+02 0.367E+02 0.486E+01 -.724E+02 -.575E+01 -.199E+01 0.387E+01 0.217E-03 0.200E-03 0.951E-04
0.880E+02 -.224E+02 0.490E+02 -.940E+02 0.257E+02 -.515E+02 0.598E+01 -.324E+01 0.240E+01 0.256E-03 0.900E-04 -.355E-04
0.333E+02 -.793E+02 -.320E+02 -.335E+02 0.863E+02 0.337E+02 0.171E+00 -.699E+01 -.170E+01 0.175E-03 0.228E-03 0.386E-04
0.929E+02 0.174E+02 0.231E+02 -.989E+02 -.194E+02 -.266E+02 0.598E+01 0.200E+01 0.347E+01 -.264E-04 0.264E-04 -.120E-03
-.973E+02 0.148E+02 -.741E+01 0.102E+03 -.166E+02 0.870E+01 -.480E+01 0.177E+01 -.129E+01 -.107E-03 0.136E-03 0.711E-04
-.358E+02 -.924E+01 0.829E+02 0.357E+02 0.928E+01 -.882E+02 0.748E-01 -.423E-01 0.529E+01 -.203E-03 0.147E-03 -.727E-04
0.147E+02 -.930E+02 0.964E+01 -.143E+02 0.101E+03 -.102E+02 -.437E+00 -.777E+01 0.544E+00 -.320E-03 0.929E-05 0.266E-04
-.774E+02 0.368E+02 -.384E+02 0.821E+02 -.394E+02 0.387E+02 -.467E+01 0.263E+01 -.254E+00 -.172E-03 0.188E-03 0.265E-03
0.173E+02 0.488E+02 -.563E+02 -.211E+02 -.523E+02 0.578E+02 0.382E+01 0.350E+01 -.152E+01 -.285E-03 0.194E-03 0.213E-03
-.235E+02 -.310E+02 -.767E+02 0.236E+02 0.349E+02 0.803E+02 -.126E+00 -.390E+01 -.367E+01 -.218E-03 0.203E-04 0.967E-04
-.142E+02 -.763E+02 -.408E+02 0.134E+02 0.814E+02 0.422E+02 0.759E+00 -.511E+01 -.140E+01 -.124E-03 -.874E-04 0.354E-04
-.856E+02 -.588E+01 -.328E+02 0.908E+02 0.477E+01 0.336E+02 -.522E+01 0.111E+01 -.749E+00 -.147E-03 -.604E-05 0.583E-04
0.203E+01 0.631E+01 -.703E+02 -.481E+01 -.928E+01 0.738E+02 0.277E+01 0.296E+01 -.356E+01 -.123E-03 0.117E-06 0.244E-04
0.426E+02 -.122E+03 0.812E+01 -.455E+02 0.130E+03 -.856E+01 0.290E+01 -.779E+01 0.437E+00 -.162E-03 -.162E-03 0.110E-04
-.813E+02 -.958E+02 -.179E+02 0.860E+02 0.102E+03 0.209E+02 -.469E+01 -.620E+01 -.298E+01 -.110E-03 -.705E-04 -.281E-04
0.336E+02 0.773E+01 0.467E+02 -.365E+02 -.778E+01 -.476E+02 0.295E+01 0.390E-01 0.900E+00 -.579E-03 0.622E-03 -.194E-03
-.319E+02 -.574E+01 0.641E+02 0.337E+02 0.641E+01 -.665E+02 -.182E+01 -.665E+00 0.241E+01 -.204E-03 0.538E-03 -.475E-03
-.137E+02 0.543E+02 -.348E+02 0.148E+02 -.564E+02 0.367E+02 -.118E+01 0.210E+01 -.191E+01 -.623E-04 -.295E-03 0.698E-03
0.306E+02 0.201E+02 -.223E+02 -.329E+02 -.186E+02 0.237E+02 0.232E+01 -.158E+01 -.138E+01 -.678E-03 0.471E-03 0.583E-03
-.375E+02 0.237E+02 -.495E+02 0.381E+02 -.234E+02 0.525E+02 -.571E+00 -.226E+00 -.300E+01 0.831E-04 -.352E-04 0.723E-03
-.325E+02 0.596E+02 0.880E+01 0.327E+02 -.626E+02 -.964E+01 -.278E+00 0.293E+01 0.849E+00 0.170E-03 -.505E-03 0.566E-04
-.751E+02 -.488E+02 -.251E+02 0.780E+02 0.545E+02 0.283E+02 -.291E+01 -.573E+01 -.326E+01 0.504E-03 0.919E-03 0.387E-03
-.472E+02 0.553E+01 0.873E+02 0.479E+02 -.518E+01 -.944E+02 -.687E+00 -.365E+00 0.713E+01 0.237E-03 0.226E-03 -.108E-02
0.590E+02 -.435E+01 0.619E+02 -.639E+02 0.767E+01 -.662E+02 0.485E+01 -.328E+01 0.431E+01 -.148E-02 0.870E-03 -.122E-02
-.319E+02 0.786E+02 0.509E+02 0.356E+02 -.839E+02 -.545E+02 -.368E+01 0.515E+01 0.356E+01 0.643E-03 -.131E-02 -.104E-02
-----------------------------------------------------------------------------------------------
-.103E+03 -.594E+02 0.593E+01 -.590E-12 -.156E-12 -.426E-13 0.103E+03 0.594E+02 -.596E+01 -.175E-01 0.216E-01 0.948E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.85841 11.12458 6.19824 -0.068981 -0.024463 0.040845
10.72550 8.88809 8.37955 -0.074254 0.038895 -0.036855
13.63903 9.73184 5.91378 -0.024433 -0.011608 0.001316
18.86922 12.72777 5.24533 0.006450 0.019652 0.008928
17.90346 10.83944 7.53063 0.001174 0.007142 0.015469
19.24192 14.83765 7.55144 0.000722 0.008080 0.009754
10.15661 10.59353 7.85775 0.278157 0.062591 0.080607
12.70435 11.33999 6.13318 0.035905 -0.035932 0.007299
6.99645 10.64762 8.37363 0.168148 0.205187 -0.092640
5.73282 8.92206 10.49645 0.068377 -0.045772 0.078503
6.42286 7.73473 7.75861 0.048542 -0.072815 0.008340
17.57808 11.47929 5.80739 0.007664 -0.058974 -0.042213
18.69868 14.49777 5.79358 -0.003104 -0.024281 -0.004740
17.40519 8.98088 3.70672 0.026920 -0.103682 0.005028
16.47223 6.29132 4.70394 0.104611 0.132880 0.090935
19.41784 6.91143 4.73134 0.110013 0.017104 -0.090258
10.55260 11.72846 8.99925 -0.005084 -0.026887 -0.043671
8.51092 10.56397 7.75201 -0.315611 -0.031441 0.032342
13.09482 12.03937 7.61561 -0.013740 -0.011878 0.022577
13.09264 12.37339 4.89001 -0.024558 -0.016785 -0.010094
16.07731 12.20864 5.72514 0.002212 0.052677 -0.001488
17.59500 10.18791 4.79936 -0.013172 0.108717 0.077040
17.05231 14.79409 5.62146 0.011039 0.003402 0.003654
19.53171 15.48383 4.74565 -0.006440 -0.000338 -0.013765
6.40845 9.08869 8.88533 -0.038028 -0.092505 0.006322
6.24037 8.15678 6.10220 0.027992 0.017606 -0.012237
4.22063 9.70199 10.80027 -0.006858 0.034881 -0.012806
17.78209 7.41749 4.35191 -0.155339 -0.008110 -0.036388
20.64835 7.83563 3.96386 0.003555 0.021530 -0.029671
15.75548 5.42998 3.39673 0.024322 0.029063 0.094755
10.55876 10.40995 5.41402 0.002957 -0.010620 -0.026381
10.39158 12.09170 5.94321 -0.004274 0.013979 -0.011822
11.44972 12.09555 8.85541 -0.040556 -0.023329 0.002915
10.46455 8.11656 7.63948 0.007266 -0.023680 0.003329
10.25327 8.61208 9.33478 -0.000367 -0.012040 0.006642
11.81482 8.86379 8.52943 0.014214 -0.000687 0.004117
14.72029 9.92458 5.86834 -0.004329 -0.015562 0.006510
13.35262 9.24453 4.96896 -0.005228 -0.007122 0.009793
13.45251 9.02164 6.73247 -0.012992 0.003918 -0.003194
14.01932 12.32294 7.70908 0.022628 -0.018189 -0.005616
14.05194 12.39752 4.71639 0.045575 -0.024427 -0.015776
6.94547 11.53403 9.57736 -0.008180 -0.019883 -0.009476
6.12931 11.21200 7.29843 -0.000791 -0.020800 0.019320
5.53254 7.45936 10.71192 0.000870 0.026050 -0.013023
6.68020 9.50495 11.48836 -0.008700 -0.004180 -0.028267
7.72144 7.00132 7.84631 -0.025790 0.022666 0.005685
5.29537 6.84157 8.15836 -0.005261 0.019492 -0.002203
7.05108 8.45066 5.56217 -0.011125 -0.007289 0.007277
5.40143 8.62551 5.77081 -0.026411 0.018157 -0.015165
4.19687 10.69451 11.02451 0.004796 -0.001975 0.001131
3.38006 9.42660 10.29770 -0.021952 -0.007978 -0.006963
19.87082 12.36099 5.52652 0.015977 0.000940 -0.006895
18.84366 12.74328 4.14081 0.002954 -0.000939 -0.004875
16.15883 13.19038 5.65721 0.020423 -0.002168 0.004692
18.86691 10.30773 7.57341 -0.013737 0.002700 0.005195
17.11927 10.12953 7.83525 -0.004588 0.009458 -0.004936
17.93047 11.65066 8.27444 -0.008590 -0.003284 -0.007694
19.08452 15.89339 7.82436 0.000322 -0.005914 0.000309
20.30963 14.60940 7.69199 -0.000986 -0.002255 0.001963
18.67231 14.22668 8.26787 -0.000826 -0.000070 -0.003882
16.73693 15.71026 5.57746 -0.007484 0.003343 0.000467
20.06778 16.19826 5.12107 0.009769 0.016562 0.004065
15.97588 8.94038 3.27523 -0.004720 -0.003350 -0.002882
18.28197 9.30158 2.54478 -0.001989 0.005380 -0.007098
17.07098 5.27665 5.62169 -0.020050 -0.014298 -0.010143
15.36789 7.05121 5.35313 -0.008525 -0.030625 -0.016126
19.69595 7.03421 6.19297 0.002729 0.001094 0.026510
19.53278 5.48298 4.30846 -0.011838 0.002340 0.012813
21.04826 8.65184 4.41826 -0.025503 -0.025721 -0.017963
20.73773 7.89489 2.95150 -0.009195 -0.006441 0.089047
15.08968 5.89340 2.78744 -0.089637 0.044474 -0.079392
16.27694 4.72142 2.89162 0.056941 -0.091664 -0.068896
-----------------------------------------------------------------------------------
total drift: 0.036304 0.021350 -0.025351
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.7061608927 eV
energy without entropy= -383.7710885480 energy(sigma->0) = -383.72780344
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.496 0.013 2.180
2 0.672 1.505 0.017 2.194
3 0.672 1.505 0.017 2.194
4 0.671 1.494 0.013 2.178
5 0.672 1.505 0.017 2.194
6 0.671 1.505 0.017 2.193
7 0.666 0.958 0.334 1.958
8 0.673 0.961 0.316 1.951
9 0.673 0.965 0.275 1.913
10 0.679 0.981 0.235 1.895
11 0.680 0.981 0.236 1.896
12 0.664 0.956 0.333 1.953
13 0.672 0.959 0.317 1.948
14 0.671 0.965 0.278 1.915
15 0.678 0.982 0.236 1.896
16 0.679 0.979 0.240 1.898
17 1.244 2.948 0.011 4.202
18 1.233 2.980 0.004 4.217
19 1.244 2.945 0.010 4.199
20 1.247 2.940 0.011 4.198
21 1.244 2.946 0.010 4.200
22 1.230 2.990 0.004 4.224
23 1.240 2.955 0.010 4.205
24 1.245 2.945 0.010 4.200
25 0.977 2.187 0.006 3.170
26 0.962 2.239 0.014 3.215
27 0.965 2.230 0.014 3.209
28 0.974 2.197 0.006 3.177
29 0.958 2.244 0.013 3.216
30 0.964 2.238 0.014 3.216
31 0.160 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.149 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.164
36 0.162 0.002 0.000 0.164
37 0.162 0.002 0.000 0.164
38 0.162 0.002 0.000 0.164
39 0.162 0.002 0.000 0.164
40 0.154 0.006 0.000 0.160
41 0.152 0.006 0.000 0.159
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 0.151 0.001 0.000 0.152
47 0.152 0.001 0.000 0.152
48 0.160 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.160
54 0.146 0.006 0.000 0.152
55 0.161 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 0.163
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 0.153
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.166
72 0.162 0.004 0.000 0.166
--------------------------------------------------
tot 33.08 55.79 3.04 91.91
total amount of memory used by VASP MPI-rank0 1508457. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7979. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 322.539
User time (sec): 316.581
System time (sec): 5.958
Elapsed time (sec): 322.703
Maximum memory used (kb): 2910956.
Average memory used (kb): N/A
Minor page faults: 279682
Major page faults: 0
Voluntary context switches: 5221