iterations/neb0_image07_iter39_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
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 06:15:10
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.235 0.525 0.356- 31 1.10 32 1.11 8 1.82 7 1.83
2 0.288 0.392 0.315- 34 1.09 36 1.10 35 1.10 7 1.88
3 0.158 0.453 0.261- 39 1.10 37 1.10 38 1.11 8 1.86
4 0.685 0.662 0.453- 53 1.14 12 1.50
5 0.661 0.622 0.705-
6 0.576 0.777 0.453- 60 1.11 59 1.11 58 1.13 13 2.01
7 0.286 0.486 0.315- 18 1.67 17 1.67 1 1.83 2 1.88
8 0.189 0.533 0.277- 20 1.63 19 1.65 1 1.82 3 1.86
9 0.374 0.537 0.385- 42 1.37 43 1.56 18 1.66 25 1.91
10 0.403 0.428 0.246-
11 0.388 0.409 0.529- 46 1.54 47 1.57 26 1.76 25 1.81
12 0.655 0.606 0.476- 52 1.10 4 1.50
13 0.632 0.739 0.401- 24 1.69 23 1.71 6 2.01
14 0.621 0.421 0.410- 64 1.43 63 1.62 22 1.73 28 1.83
15 0.552 0.325 0.335- 65 1.49 66 1.51 28 1.56 30 1.84
16 0.549 0.369 0.539- 29 1.49 67 1.56 68 1.58 28 2.02
17 0.299 0.504 0.210- 33 1.04 7 1.67
18 0.319 0.522 0.391- 9 1.66 7 1.67
19 0.213 0.567 0.189- 40 1.03 8 1.65
20 0.153 0.587 0.316- 41 1.00 8 1.63
21 0.550 0.606 0.383-
22 0.635 0.504 0.428- 14 1.73
23 0.619 0.719 0.293- 61 0.96 13 1.71
24 0.674 0.796 0.411- 62 0.99 13 1.69
25 0.385 0.447 0.420- 11 1.81 9 1.91
26 0.361 0.451 0.617- 48 1.00 49 1.02 11 1.76
27 0.275 0.611 0.029-
28 0.570 0.371 0.411- 15 1.56 14 1.83 16 2.02
29 0.586 0.387 0.599- 69 1.06 70 1.10 16 1.49
30 0.582 0.254 0.281- 72 0.99 71 1.01 15 1.84
31 0.225 0.496 0.415- 1 1.10
32 0.247 0.575 0.380- 1 1.11
33 0.278 0.540 0.183- 17 1.04
34 0.282 0.366 0.378- 2 1.09
35 0.320 0.371 0.289- 2 1.10
36 0.262 0.377 0.269- 2 1.10
37 0.132 0.460 0.211- 3 1.10
38 0.142 0.437 0.324- 3 1.11
39 0.180 0.411 0.239- 3 1.10
40 0.192 0.584 0.141- 19 1.03
41 0.124 0.572 0.339- 20 1.00
42 0.388 0.552 0.300- 9 1.37
43 0.384 0.591 0.456- 9 1.56
44 0.493 0.499 0.383-
45 0.447 0.337 0.203-
46 0.358 0.353 0.490- 11 1.54
47 0.436 0.383 0.554- 11 1.57
48 0.333 0.474 0.596- 26 1.00
49 0.378 0.488 0.650- 26 1.02
50 0.433 0.521 0.281-
51 0.185 0.630 0.111-
52 0.640 0.647 0.514- 12 1.10
53 0.723 0.667 0.458- 4 1.14
54 0.576 0.615 0.288-
55 0.641 0.667 0.790-
56 0.763 0.443 0.723-
57 0.568 0.574 0.542-
58 0.574 0.828 0.421- 6 1.13
59 0.577 0.787 0.526- 6 1.11
60 0.542 0.758 0.438- 6 1.11
61 0.624 0.754 0.251- 23 0.96
62 0.671 0.817 0.470- 24 0.99
63 0.626 0.420 0.302- 14 1.62
64 0.659 0.402 0.461- 14 1.43
65 0.510 0.293 0.366- 15 1.49
66 0.543 0.369 0.255- 15 1.51
67 0.512 0.419 0.567- 16 1.56
68 0.529 0.296 0.541- 16 1.58
69 0.585 0.434 0.633- 29 1.06
70 0.613 0.360 0.634- 29 1.10
71 0.607 0.272 0.244- 30 1.01
72 0.591 0.219 0.322- 30 0.99
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)
0.234645550 0.525126900 0.356496390
0.288324470 0.392170050 0.314770390
0.158476180 0.452809020 0.260930590
0.685029750 0.662456660 0.452854100
0.661168110 0.621597890 0.705210200
0.576050600 0.777393570 0.452745540
0.286040080 0.486057420 0.315495720
0.189041070 0.532933370 0.277126380
0.373624310 0.537186020 0.384627400
0.403129080 0.427959770 0.246094480
0.387828410 0.408722480 0.528605770
0.654682270 0.605750280 0.475988600
0.632443340 0.739421770 0.400866960
0.620975320 0.420764100 0.409770630
0.552424930 0.324539780 0.334921070
0.548768040 0.368908420 0.538973030
0.299258670 0.504257490 0.209890030
0.319318960 0.521593290 0.390762890
0.213257960 0.566620560 0.188917370
0.153488100 0.587106560 0.316084150
0.550302990 0.605755130 0.383146520
0.634973620 0.503698650 0.427837490
0.618833460 0.719010180 0.293209070
0.674036800 0.796025840 0.410666620
0.385013020 0.446730430 0.419554110
0.361452770 0.451413070 0.616716560
0.275260020 0.611359890 0.029240130
0.569630090 0.371247000 0.411056740
0.586426710 0.387485820 0.599226470
0.581552640 0.254334950 0.280928090
0.224899560 0.495547220 0.415231370
0.246758550 0.574551740 0.379761490
0.277705730 0.539709950 0.182785890
0.282429480 0.365860270 0.377571750
0.319697480 0.370950550 0.288913680
0.261600840 0.376744630 0.268988230
0.131864160 0.460266510 0.211002170
0.142258350 0.437483810 0.324412500
0.179659360 0.410699020 0.239381000
0.191829770 0.583995200 0.140757370
0.124008390 0.572026170 0.339145300
0.387731080 0.552232080 0.300316960
0.384120270 0.591483410 0.456230160
0.492653050 0.498641710 0.383487620
0.447215290 0.337384430 0.202648520
0.358016830 0.352867540 0.490221110
0.435628080 0.383221360 0.554472460
0.333394340 0.473892340 0.595712650
0.378094980 0.488445450 0.649760260
0.432970950 0.520963840 0.280729810
0.184876280 0.629908760 0.111298370
0.639800550 0.647015600 0.513735940
0.722946780 0.666644320 0.458471760
0.576426300 0.615124920 0.287570440
0.640853160 0.666711050 0.789811460
0.763179010 0.442846640 0.722957830
0.568260520 0.573654740 0.541973690
0.574396050 0.828468370 0.421126630
0.576730710 0.786752400 0.525961980
0.542076380 0.757953150 0.437982680
0.624004040 0.753766950 0.250550780
0.671165370 0.817211290 0.469714740
0.626191770 0.420048840 0.302081380
0.659389700 0.402417000 0.460522350
0.510125810 0.292956890 0.366201240
0.542526310 0.368659650 0.255499540
0.511513440 0.419229010 0.566669500
0.528560940 0.295723460 0.540732750
0.585064760 0.434089110 0.632595790
0.612897440 0.359790970 0.633596220
0.607323670 0.271922340 0.244174640
0.591374820 0.219003590 0.322333950
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)
0.23464555 0.52512690 0.35649639
0.28832447 0.39217005 0.31477039
0.15847618 0.45280902 0.26093059
0.68502975 0.66245666 0.45285410
0.66116811 0.62159789 0.70521020
0.57605060 0.77739357 0.45274554
0.28604008 0.48605742 0.31549572
0.18904107 0.53293337 0.27712638
0.37362431 0.53718602 0.38462740
0.40312908 0.42795977 0.24609448
0.38782841 0.40872248 0.52860577
0.65468227 0.60575028 0.47598860
0.63244334 0.73942177 0.40086696
0.62097532 0.42076410 0.40977063
0.55242493 0.32453978 0.33492107
0.54876804 0.36890842 0.53897303
0.29925867 0.50425749 0.20989003
0.31931896 0.52159329 0.39076289
0.21325796 0.56662056 0.18891737
0.15348810 0.58710656 0.31608415
0.55030299 0.60575513 0.38314652
0.63497362 0.50369865 0.42783749
0.61883346 0.71901018 0.29320907
0.67403680 0.79602584 0.41066662
0.38501302 0.44673043 0.41955411
0.36145277 0.45141307 0.61671656
0.27526002 0.61135989 0.02924013
0.56963009 0.37124700 0.41105674
0.58642671 0.38748582 0.59922647
0.58155264 0.25433495 0.28092809
0.22489956 0.49554722 0.41523137
0.24675855 0.57455174 0.37976149
0.27770573 0.53970995 0.18278589
0.28242948 0.36586027 0.37757175
0.31969748 0.37095055 0.28891368
0.26160084 0.37674463 0.26898823
0.13186416 0.46026651 0.21100217
0.14225835 0.43748381 0.32441250
0.17965936 0.41069902 0.23938100
0.19182977 0.58399520 0.14075737
0.12400839 0.57202617 0.33914530
0.38773108 0.55223208 0.30031696
0.38412027 0.59148341 0.45623016
0.49265305 0.49864171 0.38348762
0.44721529 0.33738443 0.20264852
0.35801683 0.35286754 0.49022111
0.43562808 0.38322136 0.55447246
0.33339434 0.47389234 0.59571265
0.37809498 0.48844545 0.64976026
0.43297095 0.52096384 0.28072981
0.18487628 0.62990876 0.11129837
0.63980055 0.64701560 0.51373594
0.72294678 0.66664432 0.45847176
0.57642630 0.61512492 0.28757044
0.64085316 0.66671105 0.78981146
0.76317901 0.44284664 0.72295783
0.56826052 0.57365474 0.54197369
0.57439605 0.82846837 0.42112663
0.57673071 0.78675240 0.52596198
0.54207638 0.75795315 0.43798268
0.62400404 0.75376695 0.25055078
0.67116537 0.81721129 0.46971474
0.62619177 0.42004884 0.30208138
0.65938970 0.40241700 0.46052235
0.51012581 0.29295689 0.36620124
0.54252631 0.36865965 0.25549954
0.51151344 0.41922901 0.56666950
0.52856094 0.29572346 0.54073275
0.58506476 0.43408911 0.63259579
0.61289744 0.35979097 0.63359622
0.60732367 0.27192234 0.24417464
0.59137482 0.21900359 0.32233395
position of ions in cartesian coordinates (Angst):
7.03936650 10.50253800 5.34744585
8.64973410 7.84340100 4.72155585
4.75428540 9.05618040 3.91395885
20.55089250 13.24913320 6.79281150
19.83504330 12.43195780 10.57815300
17.28151800 15.54787140 6.79118310
8.58120240 9.72114840 4.73243580
5.67123210 10.65866740 4.15689570
11.20872930 10.74372040 5.76941100
12.09387240 8.55919540 3.69141720
11.63485230 8.17444960 7.92908655
19.64046810 12.11500560 7.13982900
18.97330020 14.78843540 6.01300440
18.62925960 8.41528200 6.14655945
16.57274790 6.49079560 5.02381605
16.46304120 7.37816840 8.08459545
8.97776010 10.08514980 3.14835045
9.57956880 10.43186580 5.86144335
6.39773880 11.33241120 2.83376055
4.60464300 11.74213120 4.74126225
16.50908970 12.11510260 5.74719780
19.04920860 10.07397300 6.41756235
18.56500380 14.38020360 4.39813605
20.22110400 15.92051680 6.15999930
11.55039060 8.93460860 6.29331165
10.84358310 9.02826140 9.25074840
8.25780060 12.22719780 0.43860195
17.08890270 7.42494000 6.16585110
17.59280130 7.74971640 8.98839705
17.44657920 5.08669900 4.21392135
6.74698680 9.91094440 6.22847055
7.40275650 11.49103480 5.69642235
8.33117190 10.79419900 2.74178835
8.47288440 7.31720540 5.66357625
9.59092440 7.41901100 4.33370520
7.84802520 7.53489260 4.03482345
3.95592480 9.20533020 3.16503255
4.26775050 8.74967620 4.86618750
5.38978080 8.21398040 3.59071500
5.75489310 11.67990400 2.11136055
3.72025170 11.44052340 5.08717950
11.63193240 11.04464160 4.50475440
11.52360810 11.82966820 6.84345240
14.77959150 9.97283420 5.75231430
13.41645870 6.74768860 3.03972780
10.74050490 7.05735080 7.35331665
13.06884240 7.66442720 8.31708690
10.00183020 9.47784680 8.93568975
11.34284940 9.76890900 9.74640390
12.98912850 10.41927680 4.21094715
5.54628840 12.59817520 1.66947555
19.19401650 12.94031200 7.70603910
21.68840340 13.33288640 6.87707640
17.29278900 12.30249840 4.31355660
19.22559480 13.33422100 11.84717190
22.89537030 8.85693280 10.84436745
17.04781560 11.47309480 8.12960535
17.23188150 16.56936740 6.31689945
17.30192130 15.73504800 7.88942970
16.26229140 15.15906300 6.56974020
18.72012120 15.07533900 3.75826170
20.13496110 16.34422580 7.04572110
18.78575310 8.40097680 4.53122070
19.78169100 8.04834000 6.90783525
15.30377430 5.85913780 5.49301860
16.27578930 7.37319300 3.83249310
15.34540320 8.38458020 8.50004250
15.85682820 5.91446920 8.11099125
17.55194280 8.68178220 9.48893685
18.38692320 7.19581940 9.50394330
18.21971010 5.43844680 3.66261960
17.74124460 4.38007180 4.83500925
--------------------------------------------------------------------------------------------------------
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 563025. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7993. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2401
Maximum index for augmentation-charges 1419 (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 : 312
total energy-change (2. order) : 0.1471809E+04 (-0.4215248E+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 = 12983.59295519
-Hartree energ DENC = -18640.09869427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 411.35468014
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.05087147
eigenvalues EBANDS = -928.83920790
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1471.80881388 eV
energy without entropy = 1471.85968535 energy(sigma->0) = 1471.82577104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.1192352E+04 (-0.1121763E+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 = 12983.59295519
-Hartree energ DENC = -18640.09869427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 411.35468014
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01976157
eigenvalues EBANDS = -2121.26152621
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 279.45712861 eV
energy without entropy = 279.43736704 energy(sigma->0) = 279.45054142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 381
total energy-change (2. order) :-0.5828384E+03 (-0.5726942E+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 = 12983.59295519
-Hartree energ DENC = -18640.09869427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 411.35468014
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05716759
eigenvalues EBANDS = -2704.13731343
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -303.38125259 eV
energy without entropy = -303.43842018 energy(sigma->0) = -303.40030845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6794573E+02 (-0.6655851E+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 = 12983.59295519
-Hartree energ DENC = -18640.09869427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 411.35468014
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.10423306
eigenvalues EBANDS = -2771.92164057
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.32698038 eV
energy without entropy = -371.22274732 energy(sigma->0) = -371.29223602
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1737094E+01 (-0.1726843E+01)
number of electron 184.0000188 magnetization
augmentation part 7.7543156 magnetization
Broyden mixing:
rms(total) = 0.43375E+01 rms(broyden)= 0.43348E+01
rms(prec ) = 0.45641E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12983.59295519
-Hartree energ DENC = -18640.09869427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 411.35468014
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.10846118
eigenvalues EBANDS = -2773.65450622
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.06407415 eV
energy without entropy = -372.95561297 energy(sigma->0) = -373.02792043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.1343919E+02 (-0.3794109E+02)
number of electron 184.0000137 magnetization
augmentation part 4.5758969 magnetization
Broyden mixing:
rms(total) = 0.42069E+01 rms(broyden)= 0.42037E+01
rms(prec ) = 0.45690E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5243
0.5243
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12983.59295519
-Hartree energ DENC = -19078.22754600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 435.73191765
PAW double counting = 9469.57896296 -9323.62595210
entropy T*S EENTRO = -0.03683637
eigenvalues EBANDS = -2341.88008811
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -359.62488119 eV
energy without entropy = -359.58804482 energy(sigma->0) = -359.61260240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.2238133E+02 (-0.2250520E+02)
number of electron 184.0000170 magnetization
augmentation part 5.7348866 magnetization
Broyden mixing:
rms(total) = 0.28162E+01 rms(broyden)= 0.28122E+01
rms(prec ) = 0.30314E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6013
0.8656 0.3369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12983.59295519
-Hartree energ DENC = -19052.18635668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 435.26804260
PAW double counting = 10987.03824854 -10840.64171513
entropy T*S EENTRO = -0.08667586
eigenvalues EBANDS = -2345.46975384
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -337.24354958 eV
energy without entropy = -337.15687372 energy(sigma->0) = -337.21465762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.4057833E+00 (-0.3807709E+01)
number of electron 184.0000160 magnetization
augmentation part 5.4119280 magnetization
Broyden mixing:
rms(total) = 0.24974E+01 rms(broyden)= 0.24947E+01
rms(prec ) = 0.27641E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5707
1.0350 0.3859 0.2912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12983.59295519
-Hartree energ DENC = -19081.48669852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 438.52006237
PAW double counting = 12657.94116478 -12511.77764654
entropy T*S EENTRO = 0.01721375
eigenvalues EBANDS = -2318.88652291
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -336.83776627 eV
energy without entropy = -336.85498002 energy(sigma->0) = -336.84350418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1022008E+02 (-0.3425850E+01)
number of electron 184.0000133 magnetization
augmentation part 5.6829234 magnetization
Broyden mixing:
rms(total) = 0.20600E+01 rms(broyden)= 0.20583E+01
rms(prec ) = 0.23258E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6058
1.3544 0.4336 0.4336 0.2017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12983.59295519
-Hartree energ DENC = -19126.49852486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 439.94365795
PAW double counting = 13562.25660315 -13416.25827481
entropy T*S EENTRO = -0.00662980
eigenvalues EBANDS = -2264.88917375
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -326.61768132 eV
energy without entropy = -326.61105152 energy(sigma->0) = -326.61547139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.2932977E+01 (-0.4767918E+01)
number of electron 184.0000166 magnetization
augmentation part 5.2505991 magnetization
Broyden mixing:
rms(total) = 0.23444E+01 rms(broyden)= 0.23419E+01
rms(prec ) = 0.26869E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5862
1.4740 0.6120 0.3425 0.3425 0.1597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12983.59295519
-Hartree energ DENC = -19176.77087926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 442.23708742
PAW double counting = 14767.51237105 -14621.65468673
entropy T*S EENTRO = -0.06617834
eigenvalues EBANDS = -2219.64303301
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -329.55065808 eV
energy without entropy = -329.48447974 energy(sigma->0) = -329.52859863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.5900793E+01 (-0.2260353E+01)
number of electron 184.0000163 magnetization
augmentation part 5.1099513 magnetization
Broyden mixing:
rms(total) = 0.13730E+01 rms(broyden)= 0.13712E+01
rms(prec ) = 0.15333E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6294
1.6993 0.9639 0.3306 0.3306 0.2746 0.1776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12983.59295519
-Hartree energ DENC = -19198.21355164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 443.53713305
PAW double counting = 15312.33537891 -15166.59740299
entropy T*S EENTRO = -0.12905431
eigenvalues EBANDS = -2193.41702849
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -323.64986468 eV
energy without entropy = -323.52081037 energy(sigma->0) = -323.60684657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.5651396E+00 (-0.2360476E+01)
number of electron 184.0000122 magnetization
augmentation part 5.2040052 magnetization
Broyden mixing:
rms(total) = 0.23118E+01 rms(broyden)= 0.23070E+01
rms(prec ) = 0.25471E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6467
1.9337 1.1392 0.4307 0.4307 0.2505 0.1710 0.1710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12983.59295519
-Hartree energ DENC = -19216.94263036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 444.47755520
PAW double counting = 15948.30172556 -15802.51500174
entropy T*S EENTRO = -0.06982521
eigenvalues EBANDS = -2176.30148855
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -324.21500431 eV
energy without entropy = -324.14517910 energy(sigma->0) = -324.19172924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1366779E+01 (-0.2076182E+01)
number of electron 184.0000152 magnetization
augmentation part 5.5206151 magnetization
Broyden mixing:
rms(total) = 0.15313E+01 rms(broyden)= 0.15281E+01
rms(prec ) = 0.17485E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6374
2.0204 1.1522 0.4798 0.4404 0.4404 0.2100 0.1781 0.1781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12983.59295519
-Hartree energ DENC = -19229.73657383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 445.06348951
PAW double counting = 16294.92598706 -16149.08133243
entropy T*S EENTRO = -0.09814604
eigenvalues EBANDS = -2162.75631059
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -322.84822554 eV
energy without entropy = -322.75007950 energy(sigma->0) = -322.81551019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1040634E+01 (-0.4293172E+00)
number of electron 184.0000154 magnetization
augmentation part 5.2470597 magnetization
Broyden mixing:
rms(total) = 0.12901E+01 rms(broyden)= 0.12871E+01
rms(prec ) = 0.14453E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6079
2.0841 1.1352 0.6772 0.4070 0.4070 0.2673 0.1646 0.1646 0.1639
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12983.59295519
-Hartree energ DENC = -19236.59686067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 445.39300130
PAW double counting = 16428.45417057 -16282.60064788
entropy T*S EENTRO = 0.00444646
eigenvalues EBANDS = -2155.29636231
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -321.80759174 eV
energy without entropy = -321.81203820 energy(sigma->0) = -321.80907389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3508491E+00 (-0.5461948E-01)
number of electron 184.0000150 magnetization
augmentation part 5.3588667 magnetization
Broyden mixing:
rms(total) = 0.98453E+00 rms(broyden)= 0.98399E+00
rms(prec ) = 0.11064E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5800
2.1564 1.1220 0.7749 0.3901 0.3901 0.3018 0.1705 0.1705 0.1619 0.1619
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12983.59295519
-Hartree energ DENC = -19241.34254782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 445.57208272
PAW double counting = 16491.65758411 -16345.78602251
entropy T*S EENTRO = -0.19840763
eigenvalues EBANDS = -2150.19409230
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -321.45674264 eV
energy without entropy = -321.25833501 energy(sigma->0) = -321.39060676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.2224786E+00 (-0.2918462E+00)
number of electron 184.0000157 magnetization
augmentation part 5.4048943 magnetization
Broyden mixing:
rms(total) = 0.68794E+00 rms(broyden)= 0.68632E+00
rms(prec ) = 0.77833E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5333
2.1584 1.0958 0.7971 0.3895 0.3895 0.2986 0.1697 0.1697 0.1740 0.1740
0.0502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12983.59295519
-Hartree energ DENC = -19249.99533976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 445.78930304
PAW double counting = 16569.14824138 -16423.28276737
entropy T*S EENTRO = -0.05543022
eigenvalues EBANDS = -2141.67293189
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -321.23426404 eV
energy without entropy = -321.17883381 energy(sigma->0) = -321.21578730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.9887768E-01 (-0.4800639E-02)
number of electron 184.0000156 magnetization
augmentation part 5.3475320 magnetization
Broyden mixing:
rms(total) = 0.49771E+00 rms(broyden)= 0.49761E+00
rms(prec ) = 0.56247E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5690
2.1405 1.2619 0.6603 0.6603 0.4451 0.4451 0.3006 0.3006 0.1695 0.1695
0.1505 0.1242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12983.59295519
-Hartree energ DENC = -19251.90465162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 445.84413397
PAW double counting = 16579.65238824 -16433.78863251
entropy T*S EENTRO = -0.12540741
eigenvalues EBANDS = -2139.64787782
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -321.13538636 eV
energy without entropy = -321.00997895 energy(sigma->0) = -321.09358389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.4038350E+00 (-0.4227242E-01)
number of electron 184.0000146 magnetization
augmentation part 5.5611118 magnetization
Broyden mixing:
rms(total) = 0.13278E+01 rms(broyden)= 0.13271E+01
rms(prec ) = 0.15102E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5658
2.1740 1.4019 0.7362 0.5526 0.5526 0.4575 0.4575 0.2840 0.1715 0.1715
0.1644 0.1158 0.1158
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12983.59295519
-Hartree energ DENC = -19254.75253617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 445.88616296
PAW double counting = 16566.40530307 -16420.49417193
entropy T*S EENTRO = 0.05424329
eigenvalues EBANDS = -2137.47288341
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -321.53922140 eV
energy without entropy = -321.59346469 energy(sigma->0) = -321.55730250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.5261536E+00 (-0.1571631E-01)
number of electron 184.0000150 magnetization
augmentation part 5.4260459 magnetization
Broyden mixing:
rms(total) = 0.65788E+00 rms(broyden)= 0.65749E+00
rms(prec ) = 0.74395E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5883
2.1003 1.6694 0.8446 0.8446 0.4998 0.4998 0.3897 0.3897 0.2330 0.1691
0.1691 0.1448 0.1412 0.1412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12983.59295519
-Hartree energ DENC = -19262.60067589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.04776655
PAW double counting = 16590.53919790 -16444.61241549
entropy T*S EENTRO = -0.14992653
eigenvalues EBANDS = -2129.07167517
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -321.01306784 eV
energy without entropy = -320.86314131 energy(sigma->0) = -320.96309233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.5544131E-02 (-0.3680062E-01)
number of electron 184.0000146 magnetization
augmentation part 5.3837598 magnetization
Broyden mixing:
rms(total) = 0.39826E+00 rms(broyden)= 0.39686E+00
rms(prec ) = 0.44905E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6057
2.0131 2.0131 0.8398 0.8398 0.8455 0.4147 0.4147 0.3535 0.3535 0.2406
0.1701 0.1701 0.1514 0.1328 0.1328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12983.59295519
-Hartree energ DENC = -19267.79087517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.08713078
PAW double counting = 16577.88845544 -16431.93580992
entropy T*S EENTRO = -0.18222793
eigenvalues EBANDS = -2123.90885770
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -321.00752371 eV
energy without entropy = -320.82529578 energy(sigma->0) = -320.94678106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.3115736E-02 (-0.4558172E-01)
number of electron 184.0000148 magnetization
augmentation part 5.2713682 magnetization
Broyden mixing:
rms(total) = 0.23572E+00 rms(broyden)= 0.23440E+00
rms(prec ) = 0.25767E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5939
2.0567 2.0567 0.9288 0.9288 0.5713 0.5713 0.4074 0.4074 0.3591 0.2475
0.2100 0.1699 0.1699 0.1507 0.1331 0.1331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12983.59295519
-Hartree energ DENC = -19275.24365067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.17584585
PAW double counting = 16581.12894962 -16435.16785375
entropy T*S EENTRO = -0.19261611
eigenvalues EBANDS = -2116.53974370
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -321.00440797 eV
energy without entropy = -320.81179186 energy(sigma->0) = -320.94020260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.5096224E-02 (-0.3115359E-02)
number of electron 184.0000149 magnetization
augmentation part 5.2915822 magnetization
Broyden mixing:
rms(total) = 0.11560E+00 rms(broyden)= 0.11546E+00
rms(prec ) = 0.12695E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6632
2.3906 2.3906 1.0815 1.0815 0.7796 0.7796 0.4106 0.4106 0.3752 0.3752
0.2267 0.2144 0.1698 0.1698 0.1522 0.1326 0.1326
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12983.59295519
-Hartree energ DENC = -19276.51163473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.18717571
PAW double counting = 16574.07009974 -16428.10103303
entropy T*S EENTRO = -0.20546628
eigenvalues EBANDS = -2115.27311393
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -320.99931175 eV
energy without entropy = -320.79384546 energy(sigma->0) = -320.93082299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.9048989E-02 (-0.2352896E-02)
number of electron 184.0000151 magnetization
augmentation part 5.3188784 magnetization
Broyden mixing:
rms(total) = 0.10209E+00 rms(broyden)= 0.10152E+00
rms(prec ) = 0.11377E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6515
2.1994 2.1994 1.1220 0.9655 0.9655 0.7136 0.7136 0.4556 0.4103 0.4103
0.3632 0.2346 0.2182 0.1699 0.1699 0.1515 0.1328 0.1328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12983.59295519
-Hartree energ DENC = -19283.34345081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.27047216
PAW double counting = 16547.02045393 -16401.02564134
entropy T*S EENTRO = -0.22543781
eigenvalues EBANDS = -2108.53941766
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -321.00836074 eV
energy without entropy = -320.78292292 energy(sigma->0) = -320.93321480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1918108E-01 (-0.5299206E-02)
number of electron 184.0000149 magnetization
augmentation part 5.2917720 magnetization
Broyden mixing:
rms(total) = 0.33587E+00 rms(broyden)= 0.33543E+00
rms(prec ) = 0.38023E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6490
2.1658 2.1658 1.3291 1.0812 1.0812 0.6004 0.6004 0.5494 0.4046 0.4046
0.3713 0.3713 0.2402 0.2083 0.1699 0.1699 0.1515 0.1328 0.1328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12983.59295519
-Hartree energ DENC = -19285.23965637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.33088894
PAW double counting = 16557.66510431 -16411.67614494
entropy T*S EENTRO = -0.22576689
eigenvalues EBANDS = -2106.71662766
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -321.02754181 eV
energy without entropy = -320.80177492 energy(sigma->0) = -320.95228618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) : 0.1762587E-01 (-0.1046775E-01)
number of electron 184.0000150 magnetization
augmentation part 5.3186353 magnetization
Broyden mixing:
rms(total) = 0.11819E+00 rms(broyden)= 0.11740E+00
rms(prec ) = 0.13413E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6849
2.5219 2.5219 1.1720 1.1720 0.9147 0.9147 0.6647 0.6647 0.4102 0.4102
0.3862 0.3862 0.3525 0.2390 0.2103 0.1699 0.1699 0.1515 0.1328 0.1328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12983.59295519
-Hartree energ DENC = -19287.49892645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.36985341
PAW double counting = 16557.21111234 -16411.22175831
entropy T*S EENTRO = -0.19944440
eigenvalues EBANDS = -2104.50541332
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -321.00991594 eV
energy without entropy = -320.81047154 energy(sigma->0) = -320.94343448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1422581E-01 (-0.2567019E-02)
number of electron 184.0000151 magnetization
augmentation part 5.2898846 magnetization
Broyden mixing:
rms(total) = 0.11433E+00 rms(broyden)= 0.11390E+00
rms(prec ) = 0.12948E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6948
2.6783 2.6783 1.1781 1.1781 1.0780 1.0780 0.6432 0.6432 0.4084 0.4084
0.3617 0.3617 0.3441 0.3441 0.2399 0.2103 0.1699 0.1699 0.1515 0.1328
0.1328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12983.59295519
-Hartree energ DENC = -19292.26879044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.41158229
PAW double counting = 16549.12550108 -16403.12783150
entropy T*S EENTRO = -0.20460538
eigenvalues EBANDS = -2099.79465860
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -321.02414176 eV
energy without entropy = -320.81953638 energy(sigma->0) = -320.95593996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.6516152E-02 (-0.7319111E-03)
number of electron 184.0000150 magnetization
augmentation part 5.3103803 magnetization
Broyden mixing:
rms(total) = 0.18368E+00 rms(broyden)= 0.18351E+00
rms(prec ) = 0.20746E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7058
3.0436 2.5048 1.2573 1.2573 1.0263 1.0263 0.6369 0.6369 0.6144 0.4133
0.4133 0.4138 0.4138 0.3308 0.3308 0.2400 0.2101 0.1699 0.1699 0.1515
0.1328 0.1328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12983.59295519
-Hartree energ DENC = -19294.21452401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.42904482
PAW double counting = 16541.66634132 -16395.66388742
entropy T*S EENTRO = -0.19628608
eigenvalues EBANDS = -2097.88600732
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -321.03065791 eV
energy without entropy = -320.83437183 energy(sigma->0) = -320.96522921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.3404290E-03 (-0.1810203E-03)
number of electron 184.0000150 magnetization
augmentation part 5.3030136 magnetization
Broyden mixing:
rms(total) = 0.11796E+00 rms(broyden)= 0.11792E+00
rms(prec ) = 0.13267E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7236
3.2814 2.4785 1.3435 1.3435 1.0261 1.0261 0.6387 0.6387 0.6449 0.6449
0.4119 0.4119 0.4664 0.3869 0.3466 0.3466 0.2400 0.2102 0.1699 0.1699
0.1515 0.1328 0.1328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12983.59295519
-Hartree energ DENC = -19296.61191816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.45487548
PAW double counting = 16538.14549630 -16392.13938894
entropy T*S EENTRO = -0.19848074
eigenvalues EBANDS = -2095.51624307
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -321.03099834 eV
energy without entropy = -320.83251759 energy(sigma->0) = -320.96483809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.9945149E-02 (-0.1906502E-02)
number of electron 184.0000150 magnetization
augmentation part 5.2772310 magnetization
Broyden mixing:
rms(total) = 0.17337E+00 rms(broyden)= 0.17297E+00
rms(prec ) = 0.19753E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7334
3.4080 2.4947 1.4341 1.4341 1.0054 0.8728 0.7423 0.7423 0.6441 0.6441
0.7165 0.4117 0.4117 0.3932 0.3932 0.3229 0.3229 0.2398 0.2102 0.1699
0.1699 0.1515 0.1328 0.1328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12983.59295519
-Hartree energ DENC = -19299.08082034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.48599606
PAW double counting = 16536.88358762 -16390.87722596
entropy T*S EENTRO = -0.21065281
eigenvalues EBANDS = -2093.07648885
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -321.04094349 eV
energy without entropy = -320.83029068 energy(sigma->0) = -320.97072589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1660970E-02 (-0.4140431E-03)
number of electron 184.0000150 magnetization
augmentation part 5.2933575 magnetization
Broyden mixing:
rms(total) = 0.11811E+00 rms(broyden)= 0.11804E+00
rms(prec ) = 0.13401E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7808
4.1268 2.4825 1.6387 1.6387 1.0526 1.0526 0.8331 0.8331 0.6549 0.6549
0.6247 0.4117 0.4117 0.4711 0.3822 0.3822 0.3307 0.3307 0.2399 0.2102
0.1699 0.1699 0.1515 0.1328 0.1328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12983.59295519
-Hartree energ DENC = -19300.48832879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.50240761
PAW double counting = 16535.74240169 -16389.73614190
entropy T*S EENTRO = -0.21066725
eigenvalues EBANDS = -2091.68693661
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -321.04260446 eV
energy without entropy = -320.83193721 energy(sigma->0) = -320.97238204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.7830311E-02 (-0.1961035E-02)
number of electron 184.0000150 magnetization
augmentation part 5.3204259 magnetization
Broyden mixing:
rms(total) = 0.13325E+00 rms(broyden)= 0.13276E+00
rms(prec ) = 0.15084E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8097
4.5984 2.3519 2.2293 1.2639 1.2639 1.1654 0.8241 0.8241 0.7042 0.7042
0.6224 0.6224 0.4118 0.4118 0.3980 0.3980 0.3894 0.3304 0.3304 0.2399
0.1699 0.1699 0.2102 0.1515 0.1328 0.1328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12983.59295519
-Hartree energ DENC = -19302.38007053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.51378893
PAW double counting = 16533.34401491 -16387.33567475
entropy T*S EENTRO = -0.19741821
eigenvalues EBANDS = -2089.82973590
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -321.05043477 eV
energy without entropy = -320.85301655 energy(sigma->0) = -320.98462870
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1570411E-02 (-0.3387286E-03)
number of electron 184.0000150 magnetization
augmentation part 5.3138324 magnetization
Broyden mixing:
rms(total) = 0.63682E-01 rms(broyden)= 0.63663E-01
rms(prec ) = 0.72452E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8507
5.4514 2.4583 2.4583 1.3431 1.3431 1.0637 1.0637 0.6951 0.6951 0.6533
0.6533 0.6941 0.5317 0.4118 0.4118 0.3955 0.3955 0.3820 0.3312 0.3312
0.2399 0.2102 0.1699 0.1699 0.1515 0.1328 0.1328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12983.59295519
-Hartree energ DENC = -19303.73783217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.52402989
PAW double counting = 16533.42202185 -16387.41253335
entropy T*S EENTRO = -0.20319588
eigenvalues EBANDS = -2088.47915631
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -321.05200518 eV
energy without entropy = -320.84880930 energy(sigma->0) = -320.98427322
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.3006987E-02 (-0.4247557E-04)
number of electron 184.0000150 magnetization
augmentation part 5.3116983 magnetization
Broyden mixing:
rms(total) = 0.29470E-01 rms(broyden)= 0.29381E-01
rms(prec ) = 0.33389E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8751
5.7783 2.6018 2.4801 1.4488 1.4488 1.0363 1.0363 0.8332 0.8332 0.7281
0.7281 0.6453 0.6453 0.4117 0.4117 0.4063 0.4063 0.3770 0.3770 0.3311
0.3311 0.2399 0.1699 0.1699 0.2102 0.1328 0.1328 0.1515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12983.59295519
-Hartree energ DENC = -19304.44183271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.52703652
PAW double counting = 16533.45254144 -16387.44254800
entropy T*S EENTRO = -0.20623998
eigenvalues EBANDS = -2087.77863022
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -321.05501217 eV
energy without entropy = -320.84877219 energy(sigma->0) = -320.98626551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.3739822E-02 (-0.1346853E-03)
number of electron 184.0000149 magnetization
augmentation part 5.3023922 magnetization
Broyden mixing:
rms(total) = 0.47714E-01 rms(broyden)= 0.47557E-01
rms(prec ) = 0.54152E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8991
6.2930 2.8034 2.4116 1.5645 1.5645 1.0530 1.0530 0.8645 0.8645 0.7147
0.7147 0.6440 0.6440 0.6162 0.4117 0.4117 0.4196 0.3929 0.3929 0.3721
0.3308 0.3308 0.2399 0.1699 0.1699 0.2102 0.1515 0.1328 0.1328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12983.59295519
-Hartree energ DENC = -19304.97462288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.52576732
PAW double counting = 16534.49848336 -16388.48856076
entropy T*S EENTRO = -0.21080184
eigenvalues EBANDS = -2087.24367797
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -321.05875199 eV
energy without entropy = -320.84795015 energy(sigma->0) = -320.98848471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.1225664E-02 (-0.2607859E-04)
number of electron 184.0000149 magnetization
augmentation part 5.3051435 magnetization
Broyden mixing:
rms(total) = 0.16232E-01 rms(broyden)= 0.16190E-01
rms(prec ) = 0.18178E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9135
6.6433 2.8466 2.3946 1.5954 1.5954 1.1554 1.0370 0.9606 0.9606 0.7061
0.7061 0.6502 0.6502 0.6212 0.6212 0.4117 0.4117 0.3908 0.3908 0.4030
0.3845 0.3308 0.3308 0.2399 0.1699 0.1699 0.2102 0.1515 0.1328 0.1328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12983.59295519
-Hartree energ DENC = -19305.22814436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.52534263
PAW double counting = 16534.95076282 -16388.94110947
entropy T*S EENTRO = -0.20757309
eigenvalues EBANDS = -2086.99391697
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -321.05997765 eV
energy without entropy = -320.85240457 energy(sigma->0) = -320.99078662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1350498E-02 (-0.1071461E-04)
number of electron 184.0000150 magnetization
augmentation part 5.3044541 magnetization
Broyden mixing:
rms(total) = 0.49242E-02 rms(broyden)= 0.48496E-02
rms(prec ) = 0.56166E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9590
7.2102 3.1041 2.2533 2.2533 1.3839 1.3839 1.0558 1.0558 0.9547 0.9547
0.7125 0.7125 0.6490 0.6490 0.6261 0.5117 0.4117 0.4117 0.3935 0.3935
0.3898 0.3898 0.3307 0.3307 0.2399 0.1699 0.1699 0.2102 0.1328 0.1328
0.1515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12983.59295519
-Hartree energ DENC = -19305.46068951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.52344044
PAW double counting = 16535.35580206 -16389.34592560
entropy T*S EENTRO = -0.20737728
eigenvalues EBANDS = -2086.76123905
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -321.06132815 eV
energy without entropy = -320.85395087 energy(sigma->0) = -320.99220239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.1237415E-02 (-0.5798488E-05)
number of electron 184.0000149 magnetization
augmentation part 5.3047716 magnetization
Broyden mixing:
rms(total) = 0.47446E-02 rms(broyden)= 0.47339E-02
rms(prec ) = 0.53357E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9859
7.4950 3.5650 2.3201 2.3201 1.4460 1.4460 1.1522 1.0814 0.9384 0.9384
0.7111 0.7111 0.6501 0.6501 0.7031 0.7031 0.4117 0.4117 0.4352 0.4352
0.3884 0.3884 0.3779 0.3307 0.3307 0.2399 0.1699 0.1699 0.2102 0.1328
0.1328 0.1515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12983.59295519
-Hartree energ DENC = -19305.58307225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.52184647
PAW double counting = 16535.69224129 -16389.68222329
entropy T*S EENTRO = -0.20782682
eigenvalues EBANDS = -2086.63819176
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -321.06256556 eV
energy without entropy = -320.85473875 energy(sigma->0) = -320.99328996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.6941617E-03 (-0.4317920E-05)
number of electron 184.0000150 magnetization
augmentation part 5.3044383 magnetization
Broyden mixing:
rms(total) = 0.36051E-02 rms(broyden)= 0.35877E-02
rms(prec ) = 0.40770E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9999
7.6606 3.7808 2.2739 2.2739 1.4467 1.4467 1.2070 1.2070 0.9758 0.9758
0.7123 0.7123 0.6505 0.6505 0.8178 0.7574 0.7403 0.4117 0.4117 0.4305
0.4305 0.3881 0.3881 0.3792 0.3307 0.3307 0.2399 0.1699 0.1699 0.2102
0.1328 0.1328 0.1515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12983.59295519
-Hartree energ DENC = -19305.63468811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.52054809
PAW double counting = 16536.07265261 -16390.06270908
entropy T*S EENTRO = -0.20745600
eigenvalues EBANDS = -2086.58626802
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -321.06325973 eV
energy without entropy = -320.85580373 energy(sigma->0) = -320.99410773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.3421254E-03 (-0.1626938E-05)
number of electron 184.0000150 magnetization
augmentation part 5.3051032 magnetization
Broyden mixing:
rms(total) = 0.26040E-02 rms(broyden)= 0.25949E-02
rms(prec ) = 0.29668E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0441
7.9934 4.1077 2.4236 2.4236 1.7356 1.7356 1.3216 1.3216 0.9399 0.9399
0.8524 0.8524 0.7120 0.7120 0.6502 0.6502 0.7141 0.7141 0.4117 0.4117
0.4270 0.4270 0.3876 0.3876 0.3787 0.3307 0.3307 0.2399 0.1699 0.1699
0.2102 0.1328 0.1328 0.1515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12983.59295519
-Hartree energ DENC = -19305.62559495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.52000421
PAW double counting = 16536.09274621 -16390.08284087
entropy T*S EENTRO = -0.20716954
eigenvalues EBANDS = -2086.59540771
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -321.06360185 eV
energy without entropy = -320.85643231 energy(sigma->0) = -320.99454534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.3117965E-03 (-0.1958102E-05)
number of electron 184.0000149 magnetization
augmentation part 5.3047902 magnetization
Broyden mixing:
rms(total) = 0.38753E-02 rms(broyden)= 0.38654E-02
rms(prec ) = 0.43723E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0679
8.1848 4.6386 2.5141 2.5141 1.6451 1.6451 1.3376 1.3376 1.0376 1.0376
0.9228 0.9228 0.8712 0.7121 0.7121 0.6502 0.6502 0.6700 0.6700 0.4117
0.4117 0.4276 0.4276 0.3877 0.3877 0.3787 0.3307 0.3307 0.2399 0.1699
0.1699 0.2102 0.1328 0.1328 0.1515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12983.59295519
-Hartree energ DENC = -19305.61763912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.51888891
PAW double counting = 16535.91365239 -16389.90365445
entropy T*S EENTRO = -0.20762596
eigenvalues EBANDS = -2086.60219621
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -321.06391365 eV
energy without entropy = -320.85628769 energy(sigma->0) = -320.99470499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1203636E-03 (-0.8012882E-06)
number of electron 184.0000150 magnetization
augmentation part 5.3049765 magnetization
Broyden mixing:
rms(total) = 0.10580E-02 rms(broyden)= 0.10463E-02
rms(prec ) = 0.11953E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1134
8.4854 5.2572 2.6756 2.6756 1.6838 1.6341 1.6341 1.2739 1.2739 1.1487
0.9505 0.9505 0.8788 0.7120 0.7120 0.6502 0.6502 0.7539 0.7539 0.6259
0.4117 0.4117 0.3307 0.3307 0.4283 0.4283 0.3878 0.3878 0.3787 0.1699
0.1699 0.1328 0.1328 0.1515 0.2399 0.2102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12983.59295519
-Hartree energ DENC = -19305.61008455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.51830638
PAW double counting = 16535.84927427 -16389.83928125
entropy T*S EENTRO = -0.20728824
eigenvalues EBANDS = -2086.60962140
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -321.06403401 eV
energy without entropy = -320.85674577 energy(sigma->0) = -320.99493793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.9377884E-04 (-0.4879299E-06)
number of electron 184.0000150 magnetization
augmentation part 5.3049567 magnetization
Broyden mixing:
rms(total) = 0.57621E-03 rms(broyden)= 0.57532E-03
rms(prec ) = 0.66934E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1181
8.5989 5.4228 2.7757 2.7150 1.7185 1.7185 1.6241 1.3049 1.3049 0.9856
0.9856 0.9578 0.8938 0.8938 0.7120 0.7120 0.6502 0.6502 0.7041 0.7041
0.6346 0.4117 0.4117 0.1699 0.1699 0.1328 0.1328 0.1515 0.2102 0.2399
0.3307 0.3307 0.4283 0.4283 0.3878 0.3878 0.3787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12983.59295519
-Hartree energ DENC = -19305.60074713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.51801133
PAW double counting = 16535.74620095 -16389.73619758
entropy T*S EENTRO = -0.20746242
eigenvalues EBANDS = -2086.61859373
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -321.06412779 eV
energy without entropy = -320.85666537 energy(sigma->0) = -320.99497365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.3439538E-04 (-0.1093610E-06)
number of electron 184.0000150 magnetization
augmentation part 5.3049150 magnetization
Broyden mixing:
rms(total) = 0.74542E-03 rms(broyden)= 0.74506E-03
rms(prec ) = 0.85622E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1577
8.7125 5.8173 3.1335 2.5170 2.0301 2.0301 1.4367 1.4367 1.2675 1.2675
1.3350 0.9401 0.9401 0.7120 0.7120 0.6502 0.6502 0.8002 0.8002 0.7326
0.7326 0.6366 0.4117 0.4117 0.1699 0.1699 0.1328 0.1328 0.1515 0.2102
0.2399 0.3307 0.3307 0.4283 0.4283 0.3878 0.3878 0.3787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12983.59295519
-Hartree energ DENC = -19305.59629811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.51792653
PAW double counting = 16535.70557465 -16389.69557572
entropy T*S EENTRO = -0.20745237
eigenvalues EBANDS = -2086.62299796
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -321.06416219 eV
energy without entropy = -320.85670982 energy(sigma->0) = -320.99501140
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.2834578E-04 (-0.1338062E-06)
number of electron 184.0000150 magnetization
augmentation part 5.3050291 magnetization
Broyden mixing:
rms(total) = 0.52714E-03 rms(broyden)= 0.52634E-03
rms(prec ) = 0.59371E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1752
8.8644 6.1468 3.3900 2.4726 2.4726 1.7566 1.7566 1.2263 1.2263 1.1864
1.1864 1.0077 1.0077 0.9230 0.9230 0.7120 0.7120 0.6502 0.6502 0.7835
0.7217 0.7217 0.6305 0.4117 0.4117 0.1699 0.1699 0.1328 0.1328 0.1515
0.2102 0.2399 0.3307 0.3307 0.4283 0.4283 0.3878 0.3878 0.3787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12983.59295519
-Hartree energ DENC = -19305.58890710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.51785318
PAW double counting = 16535.70398551 -16389.69401466
entropy T*S EENTRO = -0.20742930
eigenvalues EBANDS = -2086.63033895
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -321.06419053 eV
energy without entropy = -320.85676123 energy(sigma->0) = -320.99504743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1402634E-04 (-0.6786856E-07)
number of electron 184.0000150 magnetization
augmentation part 5.3050699 magnetization
Broyden mixing:
rms(total) = 0.49561E-03 rms(broyden)= 0.49344E-03
rms(prec ) = 0.56573E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1931
8.9258 6.4216 3.7939 2.5330 2.5330 1.6400 1.6400 1.3542 1.3542 1.3642
1.1636 1.1636 0.9499 0.9499 0.6502 0.6502 0.7120 0.7120 0.8626 0.8626
0.7215 0.7215 0.7184 0.6244 0.4117 0.4117 0.1699 0.1699 0.1328 0.1328
0.1515 0.2102 0.2399 0.3307 0.3307 0.4283 0.4283 0.3878 0.3878 0.3787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12983.59295519
-Hartree energ DENC = -19305.58613382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.51784491
PAW double counting = 16535.71736846 -16389.70742008
entropy T*S EENTRO = -0.20733707
eigenvalues EBANDS = -2086.63318775
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -321.06420456 eV
energy without entropy = -320.85686749 energy(sigma->0) = -320.99509220
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.6856859E-05 (-0.4237797E-07)
number of electron 184.0000150 magnetization
augmentation part 5.3050699 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12983.59295519
-Hartree energ DENC = -19305.58513891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.51780934
PAW double counting = 16535.70767556 -16389.69771741
entropy T*S EENTRO = -0.20740048
eigenvalues EBANDS = -2086.63410030
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -321.06421142 eV
energy without entropy = -320.85681094 energy(sigma->0) = -320.99507792
--------------------------------------------------------------------------------------------------------
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 -57.5017 2 -57.7888 3 -57.8853 4 -59.1170 5 -61.7418
6 -59.0716 7 -93.3000 8 -93.1762 9 -93.9333 10 -95.5132
11 -93.6117 12 -94.2640 13 -95.6918 14 -93.3821 15 -92.3392
16 -93.6902 17 -79.7439 18 -80.0719 19 -80.3441 20 -80.0234
21 -79.5679 22 -78.8739 23 -81.1838 24 -81.3125 25 -72.7352
26 -73.0066 27 -74.1663 28 -72.2988 29 -73.7871 30 -71.9214
31 -41.8205 32 -41.5964 33 -43.0593 34 -41.5197 35 -41.6437
36 -41.5667 37 -41.6463 38 -41.6706 39 -41.6249 40 -43.7495
41 -44.2150 42 -42.2739 43 -40.6322 44 -41.6549 45 -39.9823
46 -40.0251 47 -40.5809 48 -43.6869 49 -43.5482 50 -41.3088
51 -41.4470 52 -46.0664 53 -42.3822 54 -41.6564 55 -40.8239
56 -40.4384 57 -41.3864 58 -42.3337 59 -42.2600 60 -42.1149
61 -45.6057 62 -45.4511 63 -39.1430 64 -40.4934 65 -39.3693
66 -39.0489 67 -40.2937 68 -40.0414 69 -43.9750 70 -43.7410
71 -42.6277 72 -42.9932
E-fermi : -5.0596 XC(G=0): -1.1683 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.7552 2.00000
2 -25.3441 2.00000
3 -24.7623 2.00000
4 -24.3365 2.00000
5 -24.1663 2.00000
6 -23.6843 2.00000
7 -21.9914 2.00000
8 -21.6821 2.00000
9 -21.1380 2.00000
10 -20.4810 2.00000
11 -20.1607 2.00000
12 -19.6010 2.00000
13 -18.5549 2.00000
14 -17.8740 2.00000
15 -17.4288 2.00000
16 -17.2868 2.00000
17 -16.8231 2.00000
18 -16.5540 2.00000
19 -16.4976 2.00000
20 -14.2153 2.00000
21 -13.8465 2.00000
22 -13.8197 2.00000
23 -13.6188 2.00000
24 -13.4588 2.00000
25 -13.1006 2.00000
26 -12.8386 2.00000
27 -12.5994 2.00000
28 -12.5386 2.00000
29 -12.5076 2.00000
30 -12.3603 2.00000
31 -12.2310 2.00000
32 -11.6701 2.00000
33 -11.6105 2.00000
34 -11.3023 2.00000
35 -11.0460 2.00000
36 -10.9568 2.00000
37 -10.8781 2.00000
38 -10.3509 2.00000
39 -10.3046 2.00000
40 -10.1974 2.00000
41 -10.0126 2.00000
42 -9.8485 2.00000
43 -9.8108 2.00000
44 -9.7627 2.00000
45 -9.5984 2.00000
46 -9.5240 2.00000
47 -9.5054 2.00000
48 -9.4408 2.00000
49 -9.2975 2.00000
50 -9.2610 2.00000
51 -9.2150 2.00000
52 -9.1829 2.00000
53 -9.1677 2.00000
54 -8.9249 2.00000
55 -8.8109 2.00000
56 -8.6459 2.00000
57 -8.6063 2.00000
58 -8.5492 2.00000
59 -8.3932 2.00000
60 -8.2011 2.00000
61 -8.0591 2.00000
62 -8.0346 2.00000
63 -7.9936 2.00000
64 -7.7776 2.00000
65 -7.6986 2.00000
66 -7.6415 2.00000
67 -7.5736 2.00000
68 -7.5299 2.00000
69 -7.3652 2.00000
70 -7.3000 2.00000
71 -7.2002 2.00000
72 -7.0495 2.00000
73 -7.0067 2.00000
74 -6.9888 2.00000
75 -6.8084 2.00000
76 -6.7018 2.00000
77 -6.5282 2.00000
78 -6.5059 2.00000
79 -6.4529 2.00000
80 -6.2359 2.00000
81 -6.0271 2.00000
82 -5.8931 2.00000
83 -5.8303 2.00000
84 -5.6093 2.00071
85 -5.5488 2.00294
86 -5.4639 2.01490
87 -5.4021 2.03600
88 -5.2948 2.07013
89 -5.2361 2.01655
90 -5.0959 1.30185
91 -5.0849 1.21237
92 -5.0757 1.13609
93 -5.0716 1.10099
94 -5.0185 0.66000
95 -4.9869 0.42712
96 -4.9177 0.07367
97 -4.8894 -0.00396
98 -4.7466 -0.04937
99 -3.3153 -0.00000
100 -3.1679 -0.00000
101 -2.6888 -0.00000
102 -2.5383 -0.00000
103 -2.4638 -0.00000
104 -2.0147 -0.00000
105 -1.7437 -0.00000
106 -1.2456 -0.00000
107 -0.9986 -0.00000
108 -0.8406 -0.00000
109 -0.6557 -0.00000
110 -0.5719 -0.00000
111 -0.4913 -0.00000
112 -0.4318 -0.00000
113 -0.2361 -0.00000
114 -0.0947 -0.00000
115 -0.0335 -0.00000
116 0.0426 -0.00000
117 0.0892 -0.00000
118 0.1232 -0.00000
119 0.2358 -0.00000
120 0.3933 0.00000
121 0.4024 0.00000
122 0.4266 0.00000
123 0.4529 0.00000
124 0.4998 0.00000
125 0.5229 0.00000
126 0.5697 0.00000
127 0.5839 0.00000
128 0.6356 0.00000
129 0.6444 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
10.178 13.533 0.000 0.003 0.001 -0.000 -0.009 -0.002
13.533 17.995 0.000 0.004 0.001 -0.001 -0.012 -0.003
0.000 0.000 -4.310 0.002 -0.003 8.433 -0.003 0.006
0.003 0.004 0.002 -4.309 0.001 -0.003 8.430 -0.001
0.001 0.001 -0.003 0.001 -4.304 0.006 -0.001 8.420
-0.000 -0.001 8.433 -0.003 0.006 -18.632 0.005 -0.011
-0.009 -0.012 -0.003 8.430 -0.001 0.005 -18.626 0.003
-0.002 -0.003 0.006 -0.001 8.420 -0.011 0.003 -18.607
total augmentation occupancy for first ion, spin component: 1
7.555 -3.247 0.034 0.153 0.037 0.004 0.025 0.007
-3.247 1.425 -0.022 -0.130 -0.030 -0.002 -0.014 -0.004
0.034 -0.022 1.596 -0.010 -0.009 0.139 -0.004 0.007
0.153 -0.130 -0.010 1.601 0.027 -0.004 0.135 0.001
0.037 -0.030 -0.009 0.027 1.679 0.007 0.001 0.131
0.004 -0.002 0.139 -0.004 0.007 0.012 -0.001 0.001
0.025 -0.014 -0.004 0.135 0.001 -0.001 0.012 0.000
0.007 -0.004 0.007 0.001 0.131 0.001 0.000 0.011
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 3266.48642 3312.00117 6405.09308 159.56869 -346.92788 1157.86996
Hartree 5270.34726 5520.87167 8514.39802 41.29260 -400.53133 1046.83555
E(xc) -704.14488 -704.00391 -703.86813 -0.23536 -0.37405 -0.02660
Local -10518.26680-10824.52843-16885.05952 -190.81304 730.65736 -2192.37683
n-local -6.98515 -14.04027 -13.42777 8.79801 11.29281 0.47399
augment 4.25066 5.50943 3.25995 -1.49681 0.07026 0.26341
Kinetic 2666.93441 2673.52738 2644.25438 -10.94518 4.31249 -8.05201
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.6153429 -17.9002325 -22.5872434 6.1689115 -1.5003459 4.9874919
in kB -1.5337008 -3.1865941 -4.0209744 1.0981878 -0.2670911 0.8878718
external PRESSURE = -2.9137564 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
-----------------------------------------------------------------------------------------------
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0.249E+02 -.103E+02 -.285E+02 -.263E+02 0.115E+02 0.285E+02 0.197E+01 -.172E+01 -.807E+00 0.158E-03 -.617E-05 0.867E-05
0.140E+02 0.540E+02 -.205E+02 -.145E+02 -.553E+02 0.207E+02 0.106E+01 0.242E+01 0.259E-01 0.129E-03 0.261E-06 -.652E-05
-.114E+02 -.525E+02 -.636E+02 0.112E+02 0.570E+02 0.659E+02 0.204E+00 -.563E+01 -.302E+01 0.148E-03 -.314E-04 -.141E-04
-.669E+02 0.491E+02 -.559E+02 0.691E+02 -.508E+02 0.570E+02 -.411E+01 0.281E+01 -.273E+01 0.165E-03 0.136E-04 -.199E-05
-.719E+02 0.105E+01 0.589E+02 0.778E+02 0.139E+01 -.633E+02 -.543E+01 -.256E+01 0.412E+01 0.226E-04 0.105E-04 0.678E-04
-.353E+02 0.816E+02 -.339E+02 0.382E+02 -.886E+02 0.398E+02 -.220E+01 0.577E+01 -.494E+01 0.531E-04 0.918E-04 -.573E-05
-----------------------------------------------------------------------------------------------
0.425E+02 0.528E+02 -.178E+02 -.163E-12 -.114E-12 0.341E-12 -.424E+02 -.528E+02 0.178E+02 0.353E-02 -.339E-02 0.371E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.03937 10.50254 5.34745 0.169675 -0.148875 0.181784
8.64973 7.84340 4.72156 -0.137670 -0.044243 0.033113
4.75429 9.05618 3.91396 -0.205929 -0.287851 -0.090894
20.55089 13.24913 6.79281 8.689014 7.952042 -3.202524
19.83504 12.43196 10.57815 -1.363555 1.836886 2.488709
17.28152 15.54787 6.79118 0.515793 0.435533 0.102193
8.58120 9.72115 4.73244 0.317393 -0.382037 -0.211891
5.67123 10.65867 4.15690 -0.263959 -0.494515 0.587558
11.20873 10.74372 5.76941 -1.323997 -2.936329 5.126682
12.09387 8.55920 3.69142 1.944788 -0.116810 1.330295
11.63485 8.17445 7.92909 -0.291205 -0.439484 -1.619137
19.64047 12.11501 7.13983 -2.509307 -23.058144 -7.391925
18.97330 14.78844 6.01300 -0.073115 -0.232113 -0.821324
18.62926 8.41528 6.14656 -0.488306 2.001610 -3.036355
16.57275 6.49080 5.02382 -2.289331 -4.093434 -5.844527
16.46304 7.37817 8.08460 -8.148152 -3.370183 -7.937924
8.97776 10.08515 3.14835 -1.311761 1.573276 -0.285020
9.57957 10.43187 5.86144 0.453737 0.721944 -0.579902
6.39774 11.33241 2.83376 0.586950 -0.800331 0.557238
4.60464 11.74213 4.74126 -2.060584 0.535029 0.681586
16.50909 12.11510 5.74720 1.588897 0.232070 -3.192744
19.04921 10.07397 6.41756 -0.166145 1.351842 0.994830
18.56500 14.38020 4.39814 0.610205 -0.194775 2.190949
20.22110 15.92052 6.16000 -1.197253 -0.044900 0.223069
11.55039 8.93461 6.29331 1.732577 2.469207 -1.368420
10.84358 9.02826 9.25075 1.008830 -0.281927 -0.488414
8.25780 12.22720 0.43860 -0.678293 0.117705 0.244268
17.08890 7.42494 6.16585 3.029914 4.736192 8.110690
17.59280 7.74972 8.98840 9.548544 2.565420 8.728033
17.44658 5.08670 4.21392 -1.438016 2.605300 0.225309
6.74699 9.91094 6.22847 -0.180687 0.101063 0.102759
7.40276 11.49103 5.69642 -0.354657 -0.181306 -0.077997
8.33117 10.79420 2.74179 1.324075 -1.389009 0.641342
8.47288 7.31721 5.66358 -0.061953 0.153640 0.333802
9.59092 7.41901 4.33371 -0.005816 0.198404 -0.125254
7.84803 7.53489 4.03482 -0.004560 -0.130563 -0.146634
3.95592 9.20533 3.16503 0.057336 -0.168998 0.034626
4.26775 8.74968 4.86619 0.147080 0.121848 -0.260815
5.38978 8.21398 3.59072 -0.089297 0.117463 -0.049627
5.75489 11.67990 2.11136 0.200733 -0.066654 -0.470353
3.72025 11.44052 5.08718 1.177006 0.372189 -0.505863
11.63193 11.04464 4.50475 0.673458 1.041203 -2.417132
11.52361 11.82967 6.84345 0.051186 -0.681037 -0.777029
14.77959 9.97283 5.75231 -0.143752 0.543652 -0.597075
13.41646 6.74769 3.03973 -1.190493 1.641673 0.765872
10.74050 7.05735 7.35332 0.329388 0.045710 1.069943
13.06884 7.66443 8.31709 -1.064016 0.503854 -0.154625
10.00183 9.47785 8.93569 -0.964900 0.118854 -0.253949
11.34285 9.76891 9.74640 0.376026 -0.225041 0.101865
12.98913 10.41928 4.21095 0.165701 -1.991482 -0.319040
5.54629 12.59818 1.66948 0.093874 0.903303 -1.058298
19.19402 12.94031 7.70604 -8.635738 11.751952 10.245358
21.68840 13.33289 6.87708 -1.243437 1.062294 -0.797576
17.29279 12.30250 4.31356 -1.990937 -0.699743 4.072521
19.22559 13.33422 11.84717 1.292559 -1.954359 -2.739546
22.89537 8.85693 10.84437 -0.038726 0.031929 -0.001494
17.04782 11.47309 8.12961 0.438642 0.186059 -0.747786
17.23188 16.56937 6.31690 0.490477 -0.490789 0.170930
17.30192 15.73505 7.88943 0.275899 -0.207986 -0.384579
16.26229 15.15906 6.56974 0.838746 -0.715937 -0.155969
18.72012 15.07534 3.75826 0.232738 0.590830 -0.643139
20.13496 16.34423 7.04572 0.276089 0.038668 -0.468054
18.78575 8.40098 4.53122 0.148018 -0.223974 1.432192
19.78169 8.04834 6.90784 0.595682 -1.405691 0.684871
15.30377 5.85914 5.49302 -0.034766 -0.087194 0.102675
16.27579 7.37319 3.83249 0.058582 -0.269892 0.009675
15.34540 8.38458 8.50004 0.580847 -0.509751 -0.807691
15.85683 5.91447 8.11099 0.569821 1.137734 0.152523
17.55194 8.68178 9.48894 0.069170 -1.192195 -0.740681
18.38692 7.19582 9.50394 -1.848309 1.126228 -1.661942
18.21971 5.43845 3.66262 0.459654 -0.119235 -0.229567
17.74124 4.38007 4.83501 0.679517 -1.285821 0.935456
-----------------------------------------------------------------------------------
total drift: 0.017580 -0.005408 -0.010342
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -321.0642114151 eV
energy without entropy= -320.8568109393 energy(sigma->0) = -320.99507792
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.676 1.519 0.014 2.209
2 0.674 1.500 0.017 2.191
3 0.671 1.500 0.017 2.188
4 0.747 1.385 0.013 2.145
5 0.873 0.801 0.001 1.675
6 0.666 1.435 0.016 2.117
7 0.675 0.967 0.325 1.967
8 0.679 1.008 0.353 2.041
9 0.694 0.933 0.232 1.858
10 0.930 0.446 0.014 1.390
11 0.675 0.913 0.198 1.786
12 0.841 1.080 0.274 2.196
13 0.666 0.790 0.236 1.693
14 0.674 0.873 0.217 1.764
15 0.691 1.033 0.284 2.008
16 0.700 1.014 0.277 1.991
17 1.249 2.904 0.009 4.161
18 1.252 2.940 0.007 4.198
19 1.269 2.898 0.009 4.176
20 1.244 2.948 0.010 4.202
21 1.321 2.532 0.001 3.853
22 1.264 2.772 0.003 4.039
23 1.250 2.919 0.011 4.180
24 1.256 2.903 0.011 4.171
25 1.021 1.932 0.004 2.958
26 0.977 2.202 0.016 3.195
27 1.135 1.581 0.000 2.716
28 0.992 2.160 0.006 3.159
29 0.975 2.292 0.012 3.279
30 0.982 2.190 0.016 3.188
31 0.159 0.002 0.000 0.161
32 0.157 0.002 0.000 0.159
33 0.131 0.004 0.000 0.136
34 0.163 0.002 0.000 0.165
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.163
38 0.159 0.002 0.000 0.161
39 0.161 0.002 0.000 0.163
40 0.143 0.006 0.000 0.149
41 0.147 0.005 0.000 0.152
42 0.164 0.001 0.000 0.165
43 0.141 0.001 0.000 0.142
44 0.088 0.000 0.000 0.088
45 0.105 0.000 0.000 0.105
46 0.144 0.001 0.000 0.145
47 0.139 0.001 0.000 0.140
48 0.165 0.004 0.000 0.169
49 0.160 0.004 0.000 0.164
50 0.105 0.000 0.000 0.105
51 0.115 0.000 0.000 0.116
52 0.200 0.003 0.000 0.203
53 0.147 0.002 0.000 0.149
54 0.087 0.000 0.000 0.087
55 0.109 0.000 0.000 0.109
56 0.102 0.000 0.000 0.102
57 0.093 0.000 0.000 0.093
58 0.156 0.002 0.000 0.158
59 0.159 0.002 0.000 0.161
60 0.156 0.002 0.000 0.158
61 0.157 0.006 0.000 0.164
62 0.150 0.005 0.000 0.156
63 0.139 0.000 0.000 0.139
64 0.156 0.001 0.000 0.156
65 0.152 0.001 0.000 0.153
66 0.150 0.001 0.000 0.151
67 0.143 0.001 0.000 0.144
68 0.141 0.000 0.000 0.141
69 0.148 0.003 0.000 0.152
70 0.139 0.003 0.000 0.142
71 0.164 0.004 0.000 0.168
72 0.172 0.005 0.000 0.177
--------------------------------------------------
tot 33.77 52.46 2.61 88.83
total amount of memory used by VASP MPI-rank0 563025. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7993. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 822.042
User time (sec): 731.011
System time (sec): 91.030
Elapsed time (sec): 822.887
Maximum memory used (kb): 1330248.
Average memory used (kb): N/A
Minor page faults: 465085
Major page faults: 0
Voluntary context switches: 13971