iterations/neb0_image05_iter27_OUTCAR.out output for 43: 3.6A-->1.6A 715(amd-3) Si-CH2H...H2HC-Si two dimer closed (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 02:21:27
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.357 0.541 0.423- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.369 0.431 0.569- 35 1.10 34 1.10 36 1.10 7 1.87
3 0.461 0.526 0.412- 39 1.10 38 1.10 37 1.10 8 1.87
4 0.585 0.342 0.309- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.522 0.383 0.463- 55 1.10 57 1.10 56 1.10 12 1.86
6 0.508 0.242 0.268- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.338 0.507 0.534- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.412 0.583 0.418- 20 1.66 19 1.68 1 1.86 3 1.87
9 0.232 0.491 0.556- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.177 0.408 0.680- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.228 0.342 0.524- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.581 0.375 0.426- 22 1.65 21 1.66 5 1.86 4 1.88
13 0.569 0.253 0.291- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.647 0.496 0.460- 64 1.49 63 1.49 22 1.65 28 1.73
15 0.638 0.604 0.597- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.607 0.630 0.408- 68 1.49 67 1.50 29 1.72 28 1.75
17 0.341 0.568 0.609- 33 0.98 7 1.65
18 0.285 0.486 0.526- 9 1.64 7 1.65
19 0.413 0.627 0.514- 40 0.97 8 1.68
20 0.412 0.634 0.330- 41 0.97 8 1.66
21 0.610 0.326 0.494- 54 0.98 12 1.66
22 0.603 0.451 0.431- 14 1.65 12 1.65
23 0.585 0.215 0.386- 61 0.97 13 1.68
24 0.599 0.216 0.211- 62 0.97 13 1.67
25 0.213 0.412 0.588- 9 1.75 10 1.75 11 1.76
26 0.230 0.355 0.410- 48 1.02 49 1.02 11 1.72
27 0.129 0.456 0.673- 50 1.02 51 1.02 10 1.73
28 0.631 0.577 0.487- 14 1.73 16 1.75 15 1.76
29 0.619 0.611 0.298- 69 1.02 70 1.02 16 1.72
30 0.691 0.624 0.634- 71 1.02 72 1.02 15 1.72
31 0.356 0.500 0.373- 1 1.10
32 0.332 0.578 0.401- 1 1.10
33 0.365 0.600 0.596- 17 0.98
34 0.366 0.390 0.521- 2 1.10
35 0.357 0.413 0.634- 2 1.10
36 0.405 0.442 0.577- 2 1.10
37 0.493 0.553 0.412- 3 1.10
38 0.459 0.495 0.351- 3 1.10
39 0.461 0.492 0.470- 3 1.10
40 0.439 0.656 0.524- 19 0.97
41 0.441 0.642 0.302- 20 0.97
42 0.227 0.537 0.634- 9 1.49
43 0.207 0.518 0.479- 9 1.49
44 0.164 0.336 0.688- 10 1.49
45 0.200 0.432 0.762- 10 1.49
46 0.274 0.321 0.549- 11 1.49
47 0.195 0.289 0.544- 11 1.49
48 0.256 0.379 0.382- 26 1.02
49 0.201 0.365 0.376- 26 1.02
50 0.129 0.504 0.696- 27 1.02
51 0.107 0.450 0.623- 27 1.02
52 0.566 0.374 0.263- 4 1.10
53 0.621 0.347 0.289- 4 1.10
54 0.608 0.279 0.477- 21 0.98
55 0.503 0.416 0.418- 5 1.10
56 0.520 0.405 0.530- 5 1.10
57 0.505 0.334 0.466- 5 1.10
58 0.499 0.189 0.263- 6 1.10
59 0.499 0.267 0.204- 6 1.10
60 0.488 0.265 0.320- 6 1.10
61 0.587 0.166 0.383- 23 0.97
62 0.586 0.212 0.153- 24 0.97
63 0.669 0.467 0.540- 14 1.49
64 0.679 0.495 0.383- 14 1.49
65 0.610 0.666 0.604- 15 1.49
66 0.621 0.551 0.659- 15 1.49
67 0.558 0.630 0.415- 16 1.50
68 0.624 0.699 0.426- 16 1.49
69 0.602 0.573 0.268- 29 1.02
70 0.650 0.615 0.274- 29 1.02
71 0.712 0.587 0.651- 30 1.02
72 0.708 0.663 0.607- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.356609250 0.540555960 0.422718430
0.369286600 0.431459960 0.569166100
0.460586270 0.526138050 0.411969580
0.585323980 0.342194770 0.309141220
0.521674810 0.383140900 0.463188670
0.508427540 0.242498620 0.267665940
0.337633010 0.507441540 0.533786210
0.411596750 0.583392990 0.418231360
0.232362770 0.491064730 0.556383360
0.176750190 0.408049030 0.679785820
0.228366670 0.342343600 0.523885780
0.580805810 0.375359040 0.426370140
0.569327440 0.253166200 0.291216280
0.646867240 0.495593190 0.459747350
0.637905060 0.604365990 0.597218090
0.607409600 0.630276520 0.407919380
0.340911350 0.567701850 0.609039860
0.284663030 0.485529850 0.525795480
0.413410270 0.627222600 0.513796200
0.411966220 0.634155260 0.330322190
0.609663250 0.326490030 0.494249860
0.603069860 0.450713500 0.431110940
0.584626550 0.214543960 0.385501090
0.599054130 0.216153320 0.211357290
0.212765430 0.412329410 0.587889680
0.229553140 0.354848320 0.410318180
0.129237680 0.456379390 0.672608410
0.631328130 0.576631790 0.486816250
0.618568780 0.610900140 0.298377580
0.690724270 0.624245930 0.633887290
0.356306410 0.500084040 0.372706430
0.331558010 0.577515390 0.400686790
0.364693170 0.599843710 0.595946060
0.365970560 0.390436150 0.520705780
0.356641150 0.413386020 0.633682760
0.405005740 0.442432160 0.577425460
0.492615600 0.553201120 0.411545660
0.459113240 0.495128490 0.351311640
0.461102290 0.492335220 0.469769630
0.438759110 0.656394130 0.523900170
0.440532230 0.642399630 0.302085300
0.226610400 0.536726900 0.634406250
0.206864800 0.517643060 0.478644800
0.163874030 0.336332040 0.687949070
0.199810130 0.432404650 0.761634470
0.274295490 0.320623700 0.548746570
0.195240000 0.288918650 0.544204140
0.256012880 0.378725260 0.382316820
0.201079580 0.365442300 0.376281750
0.129055610 0.503994840 0.696275450
0.106571450 0.450380250 0.622841250
0.565862320 0.374012950 0.263289280
0.620633620 0.347344830 0.289461120
0.607664540 0.279382160 0.476750240
0.502985320 0.415680570 0.417649520
0.520155380 0.405463250 0.530191940
0.504747460 0.334377220 0.465672790
0.499154720 0.189373110 0.263048560
0.499128430 0.266628150 0.204304560
0.488008500 0.265337850 0.320457720
0.587357070 0.166203350 0.383211900
0.585849070 0.212120010 0.152628320
0.668888890 0.466858920 0.540430750
0.678549600 0.495228360 0.383082250
0.610326950 0.666372570 0.603658540
0.621462140 0.551295410 0.658717160
0.557641100 0.629599720 0.415422530
0.624377420 0.699139120 0.425736650
0.602074670 0.572630480 0.268009050
0.650172560 0.614637160 0.273929430
0.712012370 0.586998310 0.651383700
0.707592890 0.663208670 0.606520060
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)
0.35660925 0.54055596 0.42271843
0.36928660 0.43145996 0.56916610
0.46058627 0.52613805 0.41196958
0.58532398 0.34219477 0.30914122
0.52167481 0.38314090 0.46318867
0.50842754 0.24249862 0.26766594
0.33763301 0.50744154 0.53378621
0.41159675 0.58339299 0.41823136
0.23236277 0.49106473 0.55638336
0.17675019 0.40804903 0.67978582
0.22836667 0.34234360 0.52388578
0.58080581 0.37535904 0.42637014
0.56932744 0.25316620 0.29121628
0.64686724 0.49559319 0.45974735
0.63790506 0.60436599 0.59721809
0.60740960 0.63027652 0.40791938
0.34091135 0.56770185 0.60903986
0.28466303 0.48552985 0.52579548
0.41341027 0.62722260 0.51379620
0.41196622 0.63415526 0.33032219
0.60966325 0.32649003 0.49424986
0.60306986 0.45071350 0.43111094
0.58462655 0.21454396 0.38550109
0.59905413 0.21615332 0.21135729
0.21276543 0.41232941 0.58788968
0.22955314 0.35484832 0.41031818
0.12923768 0.45637939 0.67260841
0.63132813 0.57663179 0.48681625
0.61856878 0.61090014 0.29837758
0.69072427 0.62424593 0.63388729
0.35630641 0.50008404 0.37270643
0.33155801 0.57751539 0.40068679
0.36469317 0.59984371 0.59594606
0.36597056 0.39043615 0.52070578
0.35664115 0.41338602 0.63368276
0.40500574 0.44243216 0.57742546
0.49261560 0.55320112 0.41154566
0.45911324 0.49512849 0.35131164
0.46110229 0.49233522 0.46976963
0.43875911 0.65639413 0.52390017
0.44053223 0.64239963 0.30208530
0.22661040 0.53672690 0.63440625
0.20686480 0.51764306 0.47864480
0.16387403 0.33633204 0.68794907
0.19981013 0.43240465 0.76163447
0.27429549 0.32062370 0.54874657
0.19524000 0.28891865 0.54420414
0.25601288 0.37872526 0.38231682
0.20107958 0.36544230 0.37628175
0.12905561 0.50399484 0.69627545
0.10657145 0.45038025 0.62284125
0.56586232 0.37401295 0.26328928
0.62063362 0.34734483 0.28946112
0.60766454 0.27938216 0.47675024
0.50298532 0.41568057 0.41764952
0.52015538 0.40546325 0.53019194
0.50474746 0.33437722 0.46567279
0.49915472 0.18937311 0.26304856
0.49912843 0.26662815 0.20430456
0.48800850 0.26533785 0.32045772
0.58735707 0.16620335 0.38321190
0.58584907 0.21212001 0.15262832
0.66888889 0.46685892 0.54043075
0.67854960 0.49522836 0.38308225
0.61032695 0.66637257 0.60365854
0.62146214 0.55129541 0.65871716
0.55764110 0.62959972 0.41542253
0.62437742 0.69913912 0.42573665
0.60207467 0.57263048 0.26800905
0.65017256 0.61463716 0.27392943
0.71201237 0.58699831 0.65138370
0.70759289 0.66320867 0.60652006
position of ions in cartesian coordinates (Angst):
10.69827750 10.81111920 6.34077645
11.07859800 8.62919920 8.53749150
13.81758810 10.52276100 6.17954370
17.55971940 6.84389540 4.63711830
15.65024430 7.66281800 6.94783005
15.25282620 4.84997240 4.01498910
10.12899030 10.14883080 8.00679315
12.34790250 11.66785980 6.27347040
6.97088310 9.82129460 8.34575040
5.30250570 8.16098060 10.19678730
6.85100010 6.84687200 7.85828670
17.42417430 7.50718080 6.39555210
17.07982320 5.06332400 4.36824420
19.40601720 9.91186380 6.89621025
19.13715180 12.08731980 8.95827135
18.22228800 12.60553040 6.11879070
10.22734050 11.35403700 9.13559790
8.53989090 9.71059700 7.88693220
12.40230810 12.54445200 7.70694300
12.35898660 12.68310520 4.95483285
18.28989750 6.52980060 7.41374790
18.09209580 9.01427000 6.46666410
17.53879650 4.29087920 5.78251635
17.97162390 4.32306640 3.17035935
6.38296290 8.24658820 8.81834520
6.88659420 7.09696640 6.15477270
3.87713040 9.12758780 10.08912615
18.93984390 11.53263580 7.30224375
18.55706340 12.21800280 4.47566370
20.72172810 12.48491860 9.50830935
10.68919230 10.00168080 5.59059645
9.94674030 11.55030780 6.01030185
10.94079510 11.99687420 8.93919090
10.97911680 7.80872300 7.81058670
10.69923450 8.26772040 9.50524140
12.15017220 8.84864320 8.66138190
14.77846800 11.06402240 6.17318490
13.77339720 9.90256980 5.26967460
13.83306870 9.84670440 7.04654445
13.16277330 13.12788260 7.85850255
13.21596690 12.84799260 4.53127950
6.79831200 10.73453800 9.51609375
6.20594400 10.35286120 7.17967200
4.91622090 6.72664080 10.31923605
5.99430390 8.64809300 11.42451705
8.22886470 6.41247400 8.23119855
5.85720000 5.77837300 8.16306210
7.68038640 7.57450520 5.73475230
6.03238740 7.30884600 5.64422625
3.87166830 10.07989680 10.44413175
3.19714350 9.00760500 9.34261875
16.97586960 7.48025900 3.94933920
18.61900860 6.94689660 4.34191680
18.22993620 5.58764320 7.15125360
15.08955960 8.31361140 6.26474280
15.60466140 8.10926500 7.95287910
15.14242380 6.68754440 6.98509185
14.97464160 3.78746220 3.94572840
14.97385290 5.33256300 3.06456840
14.64025500 5.30675700 4.80686580
17.62071210 3.32406700 5.74817850
17.57547210 4.24240020 2.28942480
20.06666670 9.33717840 8.10646125
20.35648800 9.90456720 5.74623375
18.30980850 13.32745140 9.05487810
18.64386420 11.02590820 9.88075740
16.72923300 12.59199440 6.23133795
18.73132260 13.98278240 6.38604975
18.06224010 11.45260960 4.02013575
19.50517680 12.29274320 4.10894145
21.36037110 11.73996620 9.77075550
21.22778670 13.26417340 9.09780090
--------------------------------------------------------------------------------------------------------
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 1508454. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7976. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2382
Maximum index for augmentation-charges 4248 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 306
total energy-change (2. order) : 0.1619380E+04 (-0.4228326E+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 = 15061.55234241
-Hartree energ DENC = -20579.33113999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.84006810
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00691568
eigenvalues EBANDS = -932.53783309
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1619.38030530 eV
energy without entropy = 1619.37338962 energy(sigma->0) = 1619.37800007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1319493E+04 (-0.1241416E+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 = 15061.55234241
-Hartree energ DENC = -20579.33113999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.84006810
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04126841
eigenvalues EBANDS = -2252.06511178
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 299.88737933 eV
energy without entropy = 299.84611093 energy(sigma->0) = 299.87362320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.6583366E+03 (-0.6548516E+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 = 15061.55234241
-Hartree energ DENC = -20579.33113999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.84006810
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01620782
eigenvalues EBANDS = -2910.37666625
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -358.44923572 eV
energy without entropy = -358.46544354 energy(sigma->0) = -358.45463833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7489686E+02 (-0.7461994E+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 = 15061.55234241
-Hartree energ DENC = -20579.33113999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.84006810
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03036322
eigenvalues EBANDS = -2985.28767821
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.34609228 eV
energy without entropy = -433.37645550 energy(sigma->0) = -433.35621336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1661957E+01 (-0.1659266E+01)
number of electron 183.9999958 magnetization
augmentation part 8.2892941 magnetization
Broyden mixing:
rms(total) = 0.42638E+01 rms(broyden)= 0.42613E+01
rms(prec ) = 0.44238E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.55234241
-Hartree energ DENC = -20579.33113999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.84006810
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03056803
eigenvalues EBANDS = -2986.94984040
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.00804966 eV
energy without entropy = -435.03861769 energy(sigma->0) = -435.01823900
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.4599726E+02 (-0.1496441E+02)
number of electron 183.9999959 magnetization
augmentation part 6.3958987 magnetization
Broyden mixing:
rms(total) = 0.20838E+01 rms(broyden)= 0.20831E+01
rms(prec ) = 0.21218E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1509
1.1509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.55234241
-Hartree energ DENC = -21005.42122871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.15566011
PAW double counting = 10128.03358518 -9982.54518193
entropy T*S EENTRO = 0.04431454
eigenvalues EBANDS = -2535.07198465
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.01078746 eV
energy without entropy = -389.05510200 energy(sigma->0) = -389.02555897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3488305E+01 (-0.1276743E+01)
number of electron 183.9999958 magnetization
augmentation part 6.0997531 magnetization
Broyden mixing:
rms(total) = 0.10416E+01 rms(broyden)= 0.10413E+01
rms(prec ) = 0.10668E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2876
1.2876 1.2876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.55234241
-Hartree energ DENC = -21146.03074905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.38314020
PAW double counting = 15043.83147623 -14899.06405429
entropy T*S EENTRO = 0.04598949
eigenvalues EBANDS = -2398.48233265
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.52248207 eV
energy without entropy = -385.56847156 energy(sigma->0) = -385.53781190
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1420582E+01 (-0.2763380E+00)
number of electron 183.9999959 magnetization
augmentation part 6.1971816 magnetization
Broyden mixing:
rms(total) = 0.43304E+00 rms(broyden)= 0.43297E+00
rms(prec ) = 0.45151E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4651
2.2538 1.0707 1.0707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.55234241
-Hartree energ DENC = -21215.75086729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.32756179
PAW double counting = 17256.50721849 -17111.94785335
entropy T*S EENTRO = 0.01969223
eigenvalues EBANDS = -2331.05169993
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.10190005 eV
energy without entropy = -384.12159228 energy(sigma->0) = -384.10846413
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5786092E+00 (-0.6284551E-01)
number of electron 183.9999958 magnetization
augmentation part 6.1686516 magnetization
Broyden mixing:
rms(total) = 0.98807E-01 rms(broyden)= 0.98731E-01
rms(prec ) = 0.11830E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3998
2.2818 1.0315 1.0315 1.2544
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.55234241
-Hartree energ DENC = -21295.35741703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.47203530
PAW double counting = 18923.42161138 -18779.16247989
entropy T*S EENTRO = 0.03550949
eigenvalues EBANDS = -2254.72659812
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52329086 eV
energy without entropy = -383.55880036 energy(sigma->0) = -383.53512736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5858084E-01 (-0.1850510E-01)
number of electron 183.9999959 magnetization
augmentation part 6.1544279 magnetization
Broyden mixing:
rms(total) = 0.83576E-01 rms(broyden)= 0.83483E-01
rms(prec ) = 0.98562E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2492
2.2698 1.2756 0.9584 0.9584 0.7838
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.55234241
-Hartree energ DENC = -21318.50338471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.13567792
PAW double counting = 19020.18723123 -18875.88493056
entropy T*S EENTRO = 0.04131132
eigenvalues EBANDS = -2232.23466323
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46471002 eV
energy without entropy = -383.50602134 energy(sigma->0) = -383.47848046
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) : 0.7948155E-02 (-0.8364655E-02)
number of electron 183.9999958 magnetization
augmentation part 6.1543255 magnetization
Broyden mixing:
rms(total) = 0.70508E-01 rms(broyden)= 0.70331E-01
rms(prec ) = 0.85113E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2036
2.1887 1.5622 1.0914 1.0914 0.8282 0.4600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.55234241
-Hartree energ DENC = -21325.13705846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.24934036
PAW double counting = 19012.06302003 -18867.72729636
entropy T*S EENTRO = 0.04282378
eigenvalues EBANDS = -2225.74163922
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45676187 eV
energy without entropy = -383.49958565 energy(sigma->0) = -383.47103646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.2115294E-01 (-0.2703559E-02)
number of electron 183.9999958 magnetization
augmentation part 6.1550830 magnetization
Broyden mixing:
rms(total) = 0.39935E-01 rms(broyden)= 0.39892E-01
rms(prec ) = 0.54276E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2650
2.0783 2.0783 1.2147 1.2147 1.0965 0.6106 0.5622
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.55234241
-Hartree energ DENC = -21337.76301735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.47265945
PAW double counting = 18998.17576315 -18853.78930119
entropy T*S EENTRO = 0.04256045
eigenvalues EBANDS = -2213.36832144
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43560893 eV
energy without entropy = -383.47816938 energy(sigma->0) = -383.44979575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.6197869E-02 (-0.4456322E-02)
number of electron 183.9999958 magnetization
augmentation part 6.1526695 magnetization
Broyden mixing:
rms(total) = 0.48036E-01 rms(broyden)= 0.47885E-01
rms(prec ) = 0.57885E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2482
2.5247 2.5247 1.0895 1.0895 0.9252 0.9252 0.4533 0.4533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.55234241
-Hartree energ DENC = -21354.92745237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.80953398
PAW double counting = 19003.27580916 -18858.85201195
entropy T*S EENTRO = 0.04049695
eigenvalues EBANDS = -2196.56983482
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42941106 eV
energy without entropy = -383.46990800 energy(sigma->0) = -383.44291004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.6369183E-02 (-0.2401322E-02)
number of electron 183.9999958 magnetization
augmentation part 6.1514521 magnetization
Broyden mixing:
rms(total) = 0.19803E-01 rms(broyden)= 0.19622E-01
rms(prec ) = 0.28767E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2744
2.7243 2.7243 1.0459 1.0459 1.0735 1.0735 0.9148 0.4338 0.4338
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.55234241
-Hartree energ DENC = -21364.47838434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.95918043
PAW double counting = 18984.50999011 -18840.05970987
entropy T*S EENTRO = 0.04146794
eigenvalues EBANDS = -2187.18963416
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42304187 eV
energy without entropy = -383.46450982 energy(sigma->0) = -383.43686452
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7879239E-02 (-0.1032697E-02)
number of electron 183.9999958 magnetization
augmentation part 6.1490397 magnetization
Broyden mixing:
rms(total) = 0.21023E-01 rms(broyden)= 0.20984E-01
rms(prec ) = 0.26752E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2956
3.3168 2.5262 1.2872 1.2872 1.0033 1.0033 0.8187 0.8187 0.4473 0.4473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.55234241
-Hartree energ DENC = -21375.19799239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09442211
PAW double counting = 18963.29243041 -18818.83029507
entropy T*S EENTRO = 0.04192999
eigenvalues EBANDS = -2176.62546416
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43092111 eV
energy without entropy = -383.47285110 energy(sigma->0) = -383.44489778
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.7722375E-02 (-0.3723387E-03)
number of electron 183.9999958 magnetization
augmentation part 6.1477300 magnetization
Broyden mixing:
rms(total) = 0.10970E-01 rms(broyden)= 0.10929E-01
rms(prec ) = 0.15436E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2922
3.5329 2.4664 1.3878 1.3878 0.9441 0.9441 0.9462 0.8562 0.8562 0.4463
0.4463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.55234241
-Hartree energ DENC = -21381.96136249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16230439
PAW double counting = 18949.36718190 -18804.90032231
entropy T*S EENTRO = 0.04047046
eigenvalues EBANDS = -2169.94096344
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43864349 eV
energy without entropy = -383.47911395 energy(sigma->0) = -383.45213364
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.9869967E-02 (-0.2016522E-03)
number of electron 183.9999958 magnetization
augmentation part 6.1483353 magnetization
Broyden mixing:
rms(total) = 0.84592E-02 rms(broyden)= 0.84400E-02
rms(prec ) = 0.11874E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4254
4.5708 2.3772 2.3772 1.0791 1.0791 1.0967 1.0967 0.8412 0.8455 0.8455
0.4476 0.4476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.55234241
-Hartree energ DENC = -21386.84967070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19541136
PAW double counting = 18946.72071276 -18802.25223267
entropy T*S EENTRO = 0.04007908
eigenvalues EBANDS = -2165.09686130
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44851346 eV
energy without entropy = -383.48859254 energy(sigma->0) = -383.46187315
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1090646E-01 (-0.1814851E-03)
number of electron 183.9999958 magnetization
augmentation part 6.1485321 magnetization
Broyden mixing:
rms(total) = 0.56803E-02 rms(broyden)= 0.56784E-02
rms(prec ) = 0.73787E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4734
5.2400 2.5267 2.3756 1.2309 1.2309 0.9563 0.9563 1.0513 1.0063 0.8431
0.8431 0.4473 0.4473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.55234241
-Hartree energ DENC = -21393.17625881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23205376
PAW double counting = 18940.27075195 -18795.79846788
entropy T*S EENTRO = 0.03998871
eigenvalues EBANDS = -2158.82153565
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45941991 eV
energy without entropy = -383.49940862 energy(sigma->0) = -383.47274948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.7416628E-02 (-0.7371463E-04)
number of electron 183.9999958 magnetization
augmentation part 6.1484843 magnetization
Broyden mixing:
rms(total) = 0.37722E-02 rms(broyden)= 0.37480E-02
rms(prec ) = 0.49060E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5512
6.0568 2.7826 2.3923 1.6557 1.2098 1.2098 0.9865 0.9865 0.9856 0.9856
0.7858 0.7858 0.4472 0.4472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.55234241
-Hartree energ DENC = -21395.33930769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23397766
PAW double counting = 18939.92001607 -18795.44674455
entropy T*S EENTRO = 0.04018005
eigenvalues EBANDS = -2156.66900609
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46683654 eV
energy without entropy = -383.50701659 energy(sigma->0) = -383.48022989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7527667E-02 (-0.4824519E-04)
number of electron 183.9999958 magnetization
augmentation part 6.1479388 magnetization
Broyden mixing:
rms(total) = 0.25602E-02 rms(broyden)= 0.25532E-02
rms(prec ) = 0.32124E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5965
6.7371 3.2176 2.3995 1.7263 1.2627 1.2627 0.9994 0.9994 1.0069 1.0069
0.8274 0.8274 0.7795 0.4472 0.4472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.55234241
-Hartree energ DENC = -21396.65754732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22773893
PAW double counting = 18944.53476733 -18800.06147135
entropy T*S EENTRO = 0.03992239
eigenvalues EBANDS = -2155.35182219
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47436421 eV
energy without entropy = -383.51428659 energy(sigma->0) = -383.48767167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.3339966E-02 (-0.1407012E-04)
number of electron 183.9999958 magnetization
augmentation part 6.1479359 magnetization
Broyden mixing:
rms(total) = 0.16794E-02 rms(broyden)= 0.16785E-02
rms(prec ) = 0.21077E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6194
7.1535 3.4454 2.3567 1.9103 1.2539 1.2539 1.1173 1.1173 0.9756 0.9756
0.9456 0.9456 0.7827 0.7827 0.4472 0.4472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.55234241
-Hartree energ DENC = -21397.15725236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22321944
PAW double counting = 18946.97640404 -18802.50299008
entropy T*S EENTRO = 0.03994637
eigenvalues EBANDS = -2154.85107958
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47770417 eV
energy without entropy = -383.51765055 energy(sigma->0) = -383.49101963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.2475515E-02 (-0.1470166E-04)
number of electron 183.9999958 magnetization
augmentation part 6.1481803 magnetization
Broyden mixing:
rms(total) = 0.99735E-03 rms(broyden)= 0.99596E-03
rms(prec ) = 0.12895E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6818
7.7238 3.9572 2.3995 2.3995 1.2799 1.2799 1.0314 1.0314 1.1563 1.0393
1.0393 0.8829 0.8829 0.7963 0.7963 0.4472 0.4472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.55234241
-Hartree energ DENC = -21397.28821417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21738538
PAW double counting = 18947.91076178 -18803.43675883
entropy T*S EENTRO = 0.03993027
eigenvalues EBANDS = -2154.71733212
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48017969 eV
energy without entropy = -383.52010995 energy(sigma->0) = -383.49348978
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1637713E-02 (-0.8226111E-05)
number of electron 183.9999958 magnetization
augmentation part 6.1481049 magnetization
Broyden mixing:
rms(total) = 0.10180E-02 rms(broyden)= 0.10157E-02
rms(prec ) = 0.11767E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7182
8.1387 4.3811 2.5608 2.5608 1.3914 1.3914 1.0893 1.0893 1.0673 1.0673
0.9192 0.9192 1.0433 0.8214 0.7968 0.7968 0.4472 0.4472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.55234241
-Hartree energ DENC = -21397.38504756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21489937
PAW double counting = 18949.15361189 -18804.67952116
entropy T*S EENTRO = 0.03995770
eigenvalues EBANDS = -2154.61976565
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48181740 eV
energy without entropy = -383.52177510 energy(sigma->0) = -383.49513664
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.5777654E-03 (-0.3266239E-05)
number of electron 183.9999958 magnetization
augmentation part 6.1480334 magnetization
Broyden mixing:
rms(total) = 0.68806E-03 rms(broyden)= 0.68634E-03
rms(prec ) = 0.79508E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7380
8.3535 4.7861 2.6519 2.6519 1.5525 1.5525 1.1048 1.1048 1.1451 1.0625
1.0625 0.9295 0.9295 0.4472 0.4472 0.8468 0.8468 0.7737 0.7737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.55234241
-Hartree energ DENC = -21397.38890059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21347851
PAW double counting = 18948.58558692 -18804.11147620
entropy T*S EENTRO = 0.03995146
eigenvalues EBANDS = -2154.61508327
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48239517 eV
energy without entropy = -383.52234663 energy(sigma->0) = -383.49571232
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.3140779E-03 (-0.1630064E-05)
number of electron 183.9999958 magnetization
augmentation part 6.1479864 magnetization
Broyden mixing:
rms(total) = 0.41892E-03 rms(broyden)= 0.41567E-03
rms(prec ) = 0.49307E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7470
8.5042 5.2088 2.8423 2.5220 1.8296 1.4015 1.4015 1.0785 1.0785 1.0971
1.0971 0.9419 0.9419 0.4472 0.4472 0.8548 0.8548 0.8867 0.7527 0.7527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.55234241
-Hartree energ DENC = -21397.39269118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21360402
PAW double counting = 18948.30139795 -18803.82736805
entropy T*S EENTRO = 0.03990349
eigenvalues EBANDS = -2154.61160349
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48270925 eV
energy without entropy = -383.52261273 energy(sigma->0) = -383.49601041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1641706E-03 (-0.6342825E-06)
number of electron 183.9999958 magnetization
augmentation part 6.1479611 magnetization
Broyden mixing:
rms(total) = 0.29520E-03 rms(broyden)= 0.29472E-03
rms(prec ) = 0.34002E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7414
8.5621 5.3763 2.9796 2.5256 2.1616 1.1173 1.1173 1.3278 1.3278 1.1650
1.1650 0.4472 0.4472 0.9298 0.9298 0.9235 0.9235 0.8066 0.8066 0.7651
0.7651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.55234241
-Hartree energ DENC = -21397.40281069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21393427
PAW double counting = 18947.98917037 -18803.51537613
entropy T*S EENTRO = 0.03992063
eigenvalues EBANDS = -2154.60175987
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48287342 eV
energy without entropy = -383.52279404 energy(sigma->0) = -383.49618029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.8219171E-04 (-0.2890838E-06)
number of electron 183.9999958 magnetization
augmentation part 6.1479622 magnetization
Broyden mixing:
rms(total) = 0.26140E-03 rms(broyden)= 0.26072E-03
rms(prec ) = 0.30356E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7697
8.6873 5.5586 3.1439 2.4763 2.1404 2.1404 1.1231 1.1231 1.2933 1.2933
0.4472 0.4472 0.9671 0.9671 1.0326 1.0326 0.9378 0.9378 0.8499 0.8499
0.7422 0.7422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.55234241
-Hartree energ DENC = -21397.40425288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21393700
PAW double counting = 18947.71796372 -18803.24417847
entropy T*S EENTRO = 0.03989711
eigenvalues EBANDS = -2154.60037011
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48295561 eV
energy without entropy = -383.52285272 energy(sigma->0) = -383.49625465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.6905464E-04 (-0.3665739E-06)
number of electron 183.9999958 magnetization
augmentation part 6.1480097 magnetization
Broyden mixing:
rms(total) = 0.18323E-03 rms(broyden)= 0.18297E-03
rms(prec ) = 0.20169E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7890
8.8666 5.8427 3.6212 2.5826 2.5826 1.8565 1.1757 1.1757 0.4472 0.4472
1.1214 1.1214 1.1842 1.1842 0.9301 0.9301 1.0775 1.0775 0.8163 0.8163
0.8245 0.7328 0.7328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.55234241
-Hartree energ DENC = -21397.39813569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21358807
PAW double counting = 18947.62520841 -18803.15132814
entropy T*S EENTRO = 0.03989882
eigenvalues EBANDS = -2154.60630416
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48302466 eV
energy without entropy = -383.52292349 energy(sigma->0) = -383.49632427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2122761E-04 (-0.1210192E-06)
number of electron 183.9999958 magnetization
augmentation part 6.1480094 magnetization
Broyden mixing:
rms(total) = 0.11838E-03 rms(broyden)= 0.11818E-03
rms(prec ) = 0.12948E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7887
8.9172 5.9927 3.7096 2.5945 2.5945 1.7295 1.3409 1.3409 1.3576 1.3576
1.1085 1.1085 0.4472 0.4472 0.9526 0.9526 1.0524 1.0524 0.8341 0.8341
0.8638 0.8638 0.7384 0.7384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.55234241
-Hartree energ DENC = -21397.39855106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21368665
PAW double counting = 18947.62083420 -18803.14696089
entropy T*S EENTRO = 0.03990023
eigenvalues EBANDS = -2154.60600303
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48304589 eV
energy without entropy = -383.52294612 energy(sigma->0) = -383.49634597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1115497E-04 (-0.7919879E-07)
number of electron 183.9999958 magnetization
augmentation part 6.1479888 magnetization
Broyden mixing:
rms(total) = 0.66465E-04 rms(broyden)= 0.66371E-04
rms(prec ) = 0.76833E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8087
8.9452 6.3182 4.1239 2.7917 2.4938 1.9743 1.3252 1.3252 1.4813 1.0935
1.0935 1.2645 1.1484 1.1484 0.4472 0.4472 0.9351 0.9351 0.9670 0.9670
0.8297 0.8297 0.8559 0.7386 0.7386
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.55234241
-Hartree energ DENC = -21397.39542345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21371852
PAW double counting = 18947.72943652 -18803.25557294
entropy T*S EENTRO = 0.03989836
eigenvalues EBANDS = -2154.60916206
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48305705 eV
energy without entropy = -383.52295541 energy(sigma->0) = -383.49635650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.9240019E-05 (-0.3364850E-07)
number of electron 183.9999958 magnetization
augmentation part 6.1479888 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.55234241
-Hartree energ DENC = -21397.39206958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21361146
PAW double counting = 18947.76136607 -18803.28747609
entropy T*S EENTRO = 0.03989873
eigenvalues EBANDS = -2154.61244487
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48306629 eV
energy without entropy = -383.52296501 energy(sigma->0) = -383.49636586
--------------------------------------------------------------------------------------------------------
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 -57.6128 2 -57.5380 3 -57.9026 4 -57.7044 5 -57.5887
6 -58.0393 7 -93.1843 8 -93.4591 9 -93.2875 10 -93.0091
11 -92.9639 12 -93.2336 13 -93.6018 14 -93.2987 15 -93.0338
16 -93.1761 17 -79.4810 18 -79.9177 19 -80.4061 20 -80.1584
21 -79.5541 22 -79.9319 23 -80.5161 24 -80.2922 25 -72.1738
26 -72.3579 27 -72.4999 28 -72.1582 29 -72.6499 30 -72.3869
31 -41.7171 32 -41.6386 33 -43.5330 34 -41.3482 35 -41.2953
36 -41.3765 37 -41.7126 38 -41.7687 39 -41.6943 40 -44.7500
41 -44.5785 42 -40.0451 43 -39.9467 44 -40.0122 45 -40.0091
46 -39.9205 47 -39.9960 48 -43.0712 49 -43.0852 50 -43.1957
51 -43.2102 52 -41.8333 53 -41.7360 54 -43.6297 55 -41.4699
56 -41.4093 57 -41.4685 58 -41.8229 59 -41.8753 60 -41.8087
61 -44.8244 62 -44.7254 63 -40.0637 64 -40.0255 65 -40.0987
66 -40.0627 67 -40.1494 68 -40.1549 69 -43.3369 70 -43.3132
71 -43.1304 72 -43.1437
E-fermi : -5.3475 XC(G=0): -1.0364 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0752 2.00000
2 -24.9177 2.00000
3 -24.5100 2.00000
4 -24.4185 2.00000
5 -24.2612 2.00000
6 -24.2104 2.00000
7 -23.7355 2.00000
8 -23.6875 2.00000
9 -20.8268 2.00000
10 -20.6844 2.00000
11 -20.5572 2.00000
12 -20.5000 2.00000
13 -19.8086 2.00000
14 -19.7315 2.00000
15 -17.3426 2.00000
16 -17.2470 2.00000
17 -16.8646 2.00000
18 -16.7352 2.00000
19 -16.4385 2.00000
20 -16.3429 2.00000
21 -13.7444 2.00000
22 -13.7323 2.00000
23 -13.4645 2.00000
24 -13.3211 2.00000
25 -13.0242 2.00000
26 -12.9752 2.00000
27 -12.5435 2.00000
28 -12.4094 2.00000
29 -12.4016 2.00000
30 -12.3344 2.00000
31 -11.8216 2.00000
32 -11.7608 2.00000
33 -11.7251 2.00000
34 -11.6112 2.00000
35 -11.5393 2.00000
36 -11.4817 2.00000
37 -10.7305 2.00000
38 -10.6393 2.00000
39 -10.3279 2.00000
40 -10.2683 2.00000
41 -10.0657 2.00000
42 -10.0007 2.00000
43 -9.8921 2.00000
44 -9.8276 2.00000
45 -9.8100 2.00000
46 -9.7986 2.00000
47 -9.7237 2.00000
48 -9.6540 2.00000
49 -9.5373 2.00000
50 -9.5034 2.00000
51 -9.3923 2.00000
52 -9.3528 2.00000
53 -9.2535 2.00000
54 -9.1858 2.00000
55 -9.1659 2.00000
56 -9.1153 2.00000
57 -8.8488 2.00000
58 -8.8155 2.00000
59 -8.7626 2.00000
60 -8.6958 2.00000
61 -8.6384 2.00000
62 -8.4868 2.00000
63 -8.3264 2.00000
64 -8.2625 2.00000
65 -8.2281 2.00000
66 -8.1504 2.00000
67 -8.0416 2.00000
68 -8.0169 2.00000
69 -7.8594 2.00000
70 -7.7883 2.00000
71 -7.7396 2.00000
72 -7.5661 2.00000
73 -7.4863 2.00000
74 -7.4029 2.00000
75 -7.3310 2.00000
76 -7.2586 2.00000
77 -7.2141 2.00000
78 -7.1436 2.00000
79 -7.0813 2.00000
80 -7.0204 2.00000
81 -6.8817 2.00000
82 -6.8431 2.00000
83 -6.7323 2.00000
84 -6.6386 2.00000
85 -6.2722 2.00000
86 -6.2609 2.00000
87 -6.0424 2.00001
88 -6.0268 2.00002
89 -5.8208 2.00411
90 -5.5733 2.06769
91 -5.5331 2.03191
92 -5.4811 1.89626
93 -0.9481 -0.00000
94 -0.7183 -0.00000
95 -0.5637 -0.00000
96 -0.4705 -0.00000
97 -0.2940 -0.00000
98 -0.2753 -0.00000
99 -0.1144 -0.00000
100 -0.0373 -0.00000
101 0.0364 0.00000
102 0.1877 0.00000
103 0.2124 0.00000
104 0.2392 0.00000
105 0.2903 0.00000
106 0.3480 0.00000
107 0.4095 0.00000
108 0.4261 0.00000
109 0.4781 0.00000
110 0.4944 0.00000
111 0.5308 0.00000
112 0.5748 0.00000
113 0.6133 0.00000
114 0.6653 0.00000
115 0.7102 0.00000
116 0.7154 0.00000
117 0.7451 0.00000
118 0.7743 0.00000
119 0.8210 0.00000
120 0.8405 0.00000
121 0.8538 0.00000
122 0.8832 0.00000
123 0.9142 0.00000
124 0.9257 0.00000
125 0.9925 0.00000
126 1.0182 0.00000
127 1.0584 0.00000
128 1.0696 0.00000
129 1.0896 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.182 13.539 0.000 -0.003 -0.001 -0.001 0.010 0.004
13.539 18.003 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.317 -0.002 0.003 8.448 0.004 -0.005
-0.003 -0.004 -0.002 -4.313 -0.001 0.004 8.441 0.002
-0.001 -0.002 0.003 -0.001 -4.314 -0.005 0.002 8.441
-0.001 -0.001 8.448 0.004 -0.005 -18.667 -0.008 0.010
0.010 0.014 0.004 8.441 0.002 -0.008 -18.653 -0.004
0.004 0.006 -0.005 0.002 8.441 0.010 -0.004 -18.654
total augmentation occupancy for first ion, spin component: 1
7.262 -3.078 0.018 -0.194 -0.117 0.002 -0.030 -0.018
-3.078 1.330 -0.013 0.156 0.085 -0.001 0.017 0.010
0.018 -0.013 1.592 -0.005 0.003 0.136 0.005 -0.006
-0.194 0.156 -0.005 1.599 -0.006 0.005 0.128 0.002
-0.117 0.085 0.003 -0.006 1.593 -0.006 0.002 0.128
0.002 -0.001 0.136 0.005 -0.006 0.012 0.001 -0.001
-0.030 0.017 0.005 0.128 0.002 0.001 0.011 0.000
-0.018 0.010 -0.006 0.002 0.128 -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 3070.26280 5607.48816 6383.78900 1069.52817 1072.57127 -928.64316
Hartree 5141.14754 7634.62841 8621.60844 844.32061 909.20882 -885.92352
E(xc) -724.10920 -723.62647 -724.15503 0.68242 0.40592 0.01526
Local -10191.89751-15204.93409-17009.96538 -1871.35844 -1968.57406 1827.12421
n-local -63.43794 -63.61788 -66.30201 0.33226 0.47300 1.10420
augment 10.03266 9.32510 11.89954 -2.14544 -0.59158 -0.50980
Kinetic 2734.21112 2717.61193 2758.85279 -42.09497 -13.46063 -13.05948
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.0277800 -10.3620938 -11.5098954 -0.7354012 0.0327489 0.1077032
in kB -1.9631621 -1.8446569 -2.0489882 -0.1309159 0.0058299 0.0191733
external PRESSURE = -1.9522691 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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0.159E+02 0.303E+02 0.111E+03 -.190E+02 -.311E+02 -.119E+03 0.318E+01 0.813E+00 0.763E+01 -.324E-04 0.103E-04 -.195E-04
-.571E+02 0.213E+02 -.399E+02 0.585E+02 -.226E+02 0.424E+02 -.136E+01 0.125E+01 -.249E+01 -.718E-05 -.512E-04 -.184E-04
-.697E+02 0.191E+01 0.335E+02 0.717E+02 -.193E+01 -.359E+02 -.197E+01 0.180E-01 0.237E+01 -.246E-05 -.313E-05 -.310E-04
0.112E+02 -.516E+02 -.264E+02 -.129E+02 0.541E+02 0.267E+02 0.169E+01 -.254E+01 -.264E+00 -.859E-04 0.224E-04 -.311E-04
0.120E+01 0.139E+02 -.521E+02 -.223E+01 -.161E+02 0.540E+02 0.104E+01 0.219E+01 -.194E+01 -.773E-04 -.483E-04 0.531E-05
0.250E+02 -.350E+02 0.145E+01 -.280E+02 0.350E+02 -.122E+01 0.298E+01 0.392E-02 -.234E+00 -.305E-04 0.153E-04 -.342E-04
-.230E+02 -.647E+02 0.761E+00 0.240E+02 0.675E+02 -.228E+00 -.103E+01 -.286E+01 -.534E+00 -.361E-04 0.484E-05 -.505E-04
0.191E+02 0.323E+02 0.663E+02 -.226E+02 -.376E+02 -.696E+02 0.353E+01 0.531E+01 0.326E+01 -.187E-04 0.221E-04 -.250E-04
-.892E+02 -.251E+02 0.535E+02 0.958E+02 0.257E+02 -.561E+02 -.663E+01 -.608E+00 0.263E+01 -.376E-04 0.416E-05 -.169E-04
-.786E+02 0.419E+02 -.377E+02 0.831E+02 -.472E+02 0.397E+02 -.452E+01 0.528E+01 -.198E+01 0.659E-04 -.121E-03 0.266E-05
-.674E+02 -.729E+02 0.139E+02 0.710E+02 0.786E+02 -.168E+02 -.357E+01 -.559E+01 0.282E+01 0.426E-04 0.876E-04 -.916E-04
-----------------------------------------------------------------------------------------------
-.421E+02 0.224E+02 0.928E+02 0.995E-13 0.114E-12 -.512E-12 0.421E+02 -.223E+02 -.928E+02 -.214E-02 -.238E-03 -.259E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.69828 10.81112 6.34078 0.002571 0.018447 -0.008122
11.07860 8.62920 8.53749 0.004387 0.002241 -0.001960
13.81759 10.52276 6.17954 0.010006 0.009221 0.006597
17.55972 6.84390 4.63712 0.013041 0.006704 0.004673
15.65024 7.66282 6.94783 0.021363 -0.021307 -0.027442
15.25283 4.84997 4.01499 0.003727 0.001621 0.001421
10.12899 10.14883 8.00679 -0.042896 -0.006622 -0.007887
12.34790 11.66786 6.27347 -0.033804 0.020140 0.007924
6.97088 9.82129 8.34575 -0.042213 0.000804 0.013412
5.30251 8.16098 10.19679 0.003143 0.000416 -0.006661
6.85100 6.84687 7.85829 -0.002637 0.001156 -0.002124
17.42417 7.50718 6.39555 0.010670 -0.046825 0.024333
17.07982 5.06332 4.36824 0.007692 -0.006765 -0.002578
19.40602 9.91186 6.89621 -0.027605 -0.032384 0.008872
19.13715 12.08732 8.95827 0.054619 0.008208 0.041578
18.22229 12.60553 6.11879 -0.014839 0.006471 0.046141
10.22734 11.35404 9.13560 0.002501 0.002062 0.002649
8.53989 9.71060 7.88693 0.080519 0.008720 -0.009095
12.40231 12.54445 7.70694 -0.013197 0.024437 -0.025014
12.35899 12.68311 4.95483 -0.017189 0.023380 0.014997
18.28990 6.52980 7.41375 0.031073 -0.005403 -0.032530
18.09210 9.01427 6.46666 0.037734 0.024275 0.018576
17.53880 4.29088 5.78252 -0.000304 -0.002282 -0.002490
17.97162 4.32307 3.17036 -0.000348 -0.002717 -0.003991
6.38296 8.24659 8.81835 0.001588 0.003627 -0.000328
6.88659 7.09697 6.15477 -0.004224 0.001070 0.000822
3.87713 9.12759 10.08913 0.000056 0.000334 0.002594
18.93984 11.53264 7.30224 -0.000485 0.000777 -0.018343
18.55706 12.21800 4.47566 0.041812 -0.074468 -0.118541
20.72173 12.48492 9.50831 -0.155608 -0.017096 -0.005335
10.68919 10.00168 5.59060 0.002785 0.011277 0.002641
9.94674 11.55031 6.01030 -0.023890 -0.008891 -0.001093
10.94080 11.99687 8.93919 -0.001711 0.001566 0.002178
10.97912 7.80872 7.81059 -0.002512 -0.000909 -0.000892
10.69923 8.26772 9.50524 -0.002083 0.001065 0.002021
12.15017 8.84864 8.66138 -0.004513 -0.000369 -0.001326
14.77847 11.06402 6.17318 -0.040932 0.007714 -0.003662
13.77340 9.90257 5.26967 -0.009923 0.031351 0.019810
13.83307 9.84670 7.04654 -0.019023 0.038607 -0.020929
13.16277 13.12788 7.85850 -0.007853 0.007573 0.007242
13.21597 12.84799 4.53128 -0.015065 0.017326 -0.007308
6.79831 10.73454 9.51609 -0.002898 -0.000931 -0.003651
6.20594 10.35286 7.17967 -0.001450 -0.001817 0.002617
4.91622 6.72664 10.31924 0.001099 0.002627 0.004521
5.99430 8.64809 11.42452 0.004019 0.004206 0.003717
8.22886 6.41247 8.23120 -0.001014 0.000460 -0.003298
5.85720 5.77837 8.16306 0.000745 0.000378 -0.001184
7.68039 7.57451 5.73475 0.000542 0.002716 -0.002372
6.03239 7.30885 5.64423 -0.000942 0.003998 0.000467
3.87167 10.07990 10.44413 0.002560 0.005725 0.000181
3.19714 9.00761 9.34262 -0.000045 -0.000298 0.001429
16.97587 7.48026 3.94934 0.006887 -0.001104 0.018090
18.61901 6.94690 4.34192 0.003316 -0.004382 -0.010693
18.22994 5.58764 7.15125 0.023105 -0.010591 0.012618
15.08956 8.31361 6.26474 0.001779 -0.050470 0.002790
15.60466 8.10926 7.95288 -0.002764 -0.023502 0.000995
15.14242 6.68754 6.98509 0.037037 -0.030378 0.020367
14.97464 3.78746 3.94573 0.002794 -0.006897 0.001760
14.97385 5.33256 3.06457 -0.002516 -0.002106 0.002738
14.64025 5.30676 4.80687 0.001050 -0.002691 0.003414
17.62071 3.32407 5.74818 0.006099 0.003992 -0.000350
17.57547 4.24240 2.28942 0.002484 -0.000403 0.000371
20.06667 9.33718 8.10646 -0.002622 0.001687 -0.010650
20.35649 9.90457 5.74623 0.001150 -0.002494 -0.009281
18.30981 13.32745 9.05488 0.002043 0.004189 -0.005574
18.64386 11.02591 9.88076 0.004757 -0.001033 -0.005629
16.72923 12.59199 6.23134 0.002137 -0.001591 0.001195
18.73132 13.98278 6.38605 0.000199 0.000357 -0.001578
18.06224 11.45261 4.02014 0.023538 0.055618 0.028149
19.50518 12.29274 4.10894 -0.062388 -0.006468 0.029965
21.36037 11.73997 9.77076 0.055357 -0.049588 0.018487
21.22779 13.26417 9.09780 0.047509 0.056240 -0.020441
-----------------------------------------------------------------------------------
total drift: 0.021203 0.026296 -0.000907
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4830662852 eV
energy without entropy= -383.5229650112 energy(sigma->0) = -383.49636586
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.494 0.013 2.178
2 0.672 1.504 0.017 2.193
3 0.673 1.507 0.017 2.196
4 0.672 1.492 0.013 2.177
5 0.673 1.509 0.017 2.199
6 0.672 1.504 0.017 2.193
7 0.666 0.958 0.333 1.958
8 0.672 0.962 0.318 1.952
9 0.674 0.965 0.273 1.913
10 0.678 0.982 0.237 1.897
11 0.679 0.981 0.235 1.895
12 0.667 0.961 0.335 1.963
13 0.672 0.958 0.318 1.948
14 0.674 0.966 0.272 1.912
15 0.678 0.981 0.237 1.896
16 0.679 0.980 0.240 1.898
17 1.244 2.947 0.011 4.202
18 1.233 2.980 0.004 4.217
19 1.243 2.949 0.010 4.201
20 1.246 2.942 0.011 4.199
21 1.245 2.946 0.011 4.202
22 1.235 2.973 0.005 4.213
23 1.242 2.951 0.010 4.203
24 1.245 2.944 0.010 4.199
25 0.976 2.189 0.006 3.171
26 0.963 2.237 0.014 3.214
27 0.962 2.238 0.014 3.213
28 0.974 2.199 0.006 3.179
29 0.963 2.235 0.014 3.212
30 0.963 2.237 0.014 3.215
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
33 0.149 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.160 0.002 0.000 0.163
38 0.162 0.002 0.000 0.164
39 0.162 0.002 0.000 0.164
40 0.154 0.006 0.000 0.161
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.149 0.006 0.000 0.155
55 0.163 0.002 0.000 0.165
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.152
69 0.160 0.004 0.000 0.165
70 0.160 0.004 0.000 0.164
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.166
--------------------------------------------------
tot 33.10 55.78 3.04 91.92
total amount of memory used by VASP MPI-rank0 1508454. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7976. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 309.191
User time (sec): 304.701
System time (sec): 4.490
Elapsed time (sec): 309.221
Maximum memory used (kb): 2935432.
Average memory used (kb): N/A
Minor page faults: 242559
Major page faults: 0
Voluntary context switches: 3855