iterations/neb0_image06_iter10_OUTCAR.out output for 43: 3.6A-->1.6A 715(amd-3) Si-CH2H...H2HC-Si two dimer closed (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 00:50:02
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 0.359 0.536 0.423- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.371 0.427 0.569- 35 1.10 34 1.10 36 1.10 7 1.87
3 0.462 0.522 0.412- 39 1.10 37 1.10 38 1.10 8 1.85
4 0.583 0.347 0.309- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.520 0.388 0.463- 55 1.09 57 1.10 56 1.10 12 1.85
6 0.507 0.247 0.267- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.339 0.503 0.534- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.413 0.578 0.419- 20 1.66 19 1.68 3 1.85 1 1.86
9 0.234 0.486 0.557- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.179 0.403 0.680- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.230 0.338 0.524- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.579 0.380 0.426- 22 1.65 21 1.65 5 1.85 4 1.88
13 0.567 0.258 0.291- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.645 0.500 0.460- 64 1.49 63 1.49 22 1.65 28 1.74
15 0.636 0.609 0.597- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.606 0.635 0.408- 68 1.49 67 1.50 29 1.72 28 1.75
17 0.343 0.563 0.609- 33 0.98 7 1.65
18 0.287 0.481 0.526- 9 1.64 7 1.65
19 0.415 0.622 0.514- 40 0.97 8 1.68
20 0.414 0.629 0.331- 41 0.97 8 1.66
21 0.607 0.331 0.494- 54 0.98 12 1.65
22 0.601 0.456 0.431- 14 1.65 12 1.65
23 0.583 0.219 0.385- 61 0.97 13 1.68
24 0.597 0.221 0.211- 62 0.97 13 1.67
25 0.215 0.408 0.588- 9 1.75 10 1.75 11 1.76
26 0.231 0.350 0.411- 48 1.02 49 1.02 11 1.72
27 0.131 0.452 0.673- 50 1.02 51 1.02 10 1.73
28 0.629 0.581 0.487- 14 1.74 16 1.75 15 1.76
29 0.617 0.616 0.298- 69 1.02 70 1.02 16 1.72
30 0.689 0.629 0.633- 72 1.01 71 1.01 15 1.72
31 0.358 0.495 0.373- 1 1.10
32 0.334 0.573 0.401- 1 1.10
33 0.367 0.595 0.596- 17 0.98
34 0.368 0.386 0.521- 2 1.10
35 0.358 0.409 0.634- 2 1.10
36 0.407 0.438 0.578- 2 1.10
37 0.494 0.548 0.412- 3 1.10
38 0.461 0.490 0.352- 3 1.10
39 0.463 0.488 0.470- 3 1.10
40 0.441 0.652 0.524- 19 0.97
41 0.442 0.638 0.302- 20 0.97
42 0.228 0.532 0.635- 9 1.49
43 0.209 0.513 0.479- 9 1.49
44 0.166 0.332 0.688- 10 1.49
45 0.202 0.428 0.762- 10 1.49
46 0.276 0.316 0.549- 11 1.49
47 0.197 0.284 0.544- 11 1.49
48 0.258 0.374 0.383- 26 1.02
49 0.203 0.361 0.377- 26 1.02
50 0.131 0.499 0.697- 27 1.02
51 0.108 0.446 0.623- 27 1.02
52 0.564 0.379 0.263- 4 1.10
53 0.619 0.352 0.289- 4 1.10
54 0.606 0.284 0.476- 21 0.98
55 0.501 0.420 0.418- 5 1.09
56 0.518 0.410 0.530- 5 1.10
57 0.503 0.340 0.465- 5 1.10
58 0.497 0.194 0.263- 6 1.10
59 0.497 0.271 0.204- 6 1.10
60 0.486 0.270 0.320- 6 1.10
61 0.585 0.171 0.383- 23 0.97
62 0.584 0.217 0.152- 24 0.97
63 0.667 0.472 0.540- 14 1.49
64 0.677 0.500 0.383- 14 1.49
65 0.608 0.671 0.604- 15 1.49
66 0.620 0.556 0.659- 15 1.49
67 0.556 0.634 0.415- 16 1.50
68 0.623 0.704 0.426- 16 1.49
69 0.600 0.577 0.268- 29 1.02
70 0.648 0.619 0.274- 29 1.02
71 0.710 0.592 0.651- 30 1.01
72 0.706 0.668 0.606- 30 1.01
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.358521890 0.535690680 0.423026130
0.371118110 0.426712390 0.569426530
0.462187540 0.521691070 0.412186270
0.583439310 0.347000730 0.308912450
0.520105830 0.387877420 0.462978510
0.506595400 0.247285870 0.267333140
0.339446500 0.502683940 0.534027470
0.413458710 0.578492310 0.418603390
0.234247050 0.486258680 0.556666390
0.178567220 0.403258230 0.680015430
0.230179870 0.337569140 0.524169260
0.578821050 0.380243680 0.426070530
0.567493310 0.257933370 0.290928870
0.645051690 0.500356870 0.459587710
0.636051620 0.609167380 0.596955460
0.605622610 0.635174520 0.407721440
0.342761450 0.562897870 0.609275850
0.286523720 0.480590440 0.526098120
0.415365640 0.622207430 0.513994980
0.413958760 0.628993130 0.330743600
0.607493260 0.331391050 0.493968360
0.601237430 0.455530300 0.430824870
0.582688290 0.219238220 0.385221990
0.597204930 0.220975830 0.211058190
0.214594030 0.407575050 0.588142500
0.231406320 0.349865610 0.410534880
0.131033950 0.451550840 0.672832380
0.629471380 0.581417790 0.486560810
0.616658480 0.615964020 0.297905440
0.688876040 0.628954590 0.633282570
0.358074420 0.495263880 0.372952050
0.333589070 0.572803990 0.400976940
0.366519850 0.595097440 0.596219780
0.367791190 0.385703400 0.520937100
0.358452630 0.408638400 0.633928960
0.406839150 0.437682830 0.577714250
0.494474540 0.547930470 0.411890430
0.461079390 0.490278420 0.351882400
0.463064490 0.487716510 0.469555720
0.440602490 0.651552630 0.524123200
0.442420760 0.637563900 0.302318890
0.228464640 0.531945740 0.634667570
0.208730970 0.512861430 0.478972080
0.165683770 0.331547840 0.688134030
0.201605260 0.427601780 0.761882410
0.276103510 0.315893140 0.549074000
0.197056460 0.284171690 0.544479730
0.257828510 0.373938510 0.382644150
0.202932460 0.360618740 0.376586630
0.130858220 0.499154490 0.696564170
0.108377220 0.445619430 0.623037880
0.564022340 0.378756760 0.262906160
0.618771320 0.352130610 0.289300710
0.605759350 0.284319820 0.476422370
0.501379460 0.420176530 0.418009590
0.518281420 0.410480540 0.529624570
0.502728810 0.339724640 0.465067270
0.497269300 0.194177750 0.262719160
0.497333910 0.271433490 0.203973120
0.486186010 0.270159650 0.320118340
0.585470520 0.170910310 0.382995690
0.583999350 0.216886470 0.152364750
0.667064310 0.471628660 0.540259060
0.676745350 0.500024020 0.382917950
0.608486790 0.671229910 0.603610210
0.619643850 0.556160760 0.658680770
0.555837580 0.634306190 0.415197630
0.622587800 0.704017490 0.425648870
0.600338870 0.577312160 0.267835800
0.648377110 0.619419980 0.273618400
0.710110680 0.591808600 0.651085280
0.705707480 0.667928810 0.606134720
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)
0.35852189 0.53569068 0.42302613
0.37111811 0.42671239 0.56942653
0.46218754 0.52169107 0.41218627
0.58343931 0.34700073 0.30891245
0.52010583 0.38787742 0.46297851
0.50659540 0.24728587 0.26733314
0.33944650 0.50268394 0.53402747
0.41345871 0.57849231 0.41860339
0.23424705 0.48625868 0.55666639
0.17856722 0.40325823 0.68001543
0.23017987 0.33756914 0.52416926
0.57882105 0.38024368 0.42607053
0.56749331 0.25793337 0.29092887
0.64505169 0.50035687 0.45958771
0.63605162 0.60916738 0.59695546
0.60562261 0.63517452 0.40772144
0.34276145 0.56289787 0.60927585
0.28652372 0.48059044 0.52609812
0.41536564 0.62220743 0.51399498
0.41395876 0.62899313 0.33074360
0.60749326 0.33139105 0.49396836
0.60123743 0.45553030 0.43082487
0.58268829 0.21923822 0.38522199
0.59720493 0.22097583 0.21105819
0.21459403 0.40757505 0.58814250
0.23140632 0.34986561 0.41053488
0.13103395 0.45155084 0.67283238
0.62947138 0.58141779 0.48656081
0.61665848 0.61596402 0.29790544
0.68887604 0.62895459 0.63328257
0.35807442 0.49526388 0.37295205
0.33358907 0.57280399 0.40097694
0.36651985 0.59509744 0.59621978
0.36779119 0.38570340 0.52093710
0.35845263 0.40863840 0.63392896
0.40683915 0.43768283 0.57771425
0.49447454 0.54793047 0.41189043
0.46107939 0.49027842 0.35188240
0.46306449 0.48771651 0.46955572
0.44060249 0.65155263 0.52412320
0.44242076 0.63756390 0.30231889
0.22846464 0.53194574 0.63466757
0.20873097 0.51286143 0.47897208
0.16568377 0.33154784 0.68813403
0.20160526 0.42760178 0.76188241
0.27610351 0.31589314 0.54907400
0.19705646 0.28417169 0.54447973
0.25782851 0.37393851 0.38264415
0.20293246 0.36061874 0.37658663
0.13085822 0.49915449 0.69656417
0.10837722 0.44561943 0.62303788
0.56402234 0.37875676 0.26290616
0.61877132 0.35213061 0.28930071
0.60575935 0.28431982 0.47642237
0.50137946 0.42017653 0.41800959
0.51828142 0.41048054 0.52962457
0.50272881 0.33972464 0.46506727
0.49726930 0.19417775 0.26271916
0.49733391 0.27143349 0.20397312
0.48618601 0.27015965 0.32011834
0.58547052 0.17091031 0.38299569
0.58399935 0.21688647 0.15236475
0.66706431 0.47162866 0.54025906
0.67674535 0.50002402 0.38291795
0.60848679 0.67122991 0.60361021
0.61964385 0.55616076 0.65868077
0.55583758 0.63430619 0.41519763
0.62258780 0.70401749 0.42564887
0.60033887 0.57731216 0.26783580
0.64837711 0.61941998 0.27361840
0.71011068 0.59180860 0.65108528
0.70570748 0.66792881 0.60613472
position of ions in cartesian coordinates (Angst):
10.75565670 10.71381360 6.34539195
11.13354330 8.53424780 8.54139795
13.86562620 10.43382140 6.18279405
17.50317930 6.94001460 4.63368675
15.60317490 7.75754840 6.94467765
15.19786200 4.94571740 4.00999710
10.18339500 10.05367880 8.01041205
12.40376130 11.56984620 6.27905085
7.02741150 9.72517360 8.34999585
5.35701660 8.06516460 10.20023145
6.90539610 6.75138280 7.86253890
17.36463150 7.60487360 6.39105795
17.02479930 5.15866740 4.36393305
19.35155070 10.00713740 6.89381565
19.08154860 12.18334760 8.95433190
18.16867830 12.70349040 6.11582160
10.28284350 11.25795740 9.13913775
8.59571160 9.61180880 7.89147180
12.46096920 12.44414860 7.70992470
12.41876280 12.57986260 4.96115400
18.22479780 6.62782100 7.40952540
18.03712290 9.11060600 6.46237305
17.48064870 4.38476440 5.77832985
17.91614790 4.41951660 3.16587285
6.43782090 8.15150100 8.82213750
6.94218960 6.99731220 6.15802320
3.93101850 9.03101680 10.09248570
18.88414140 11.62835580 7.29841215
18.49975440 12.31928040 4.46858160
20.66628120 12.57909180 9.49923855
10.74223260 9.90527760 5.59428075
10.00767210 11.45607980 6.01465410
10.99559550 11.90194880 8.94329670
11.03373570 7.71406800 7.81405650
10.75357890 8.17276800 9.50893440
12.20517450 8.75365660 8.66571375
14.83423620 10.95860940 6.17835645
13.83238170 9.80556840 5.27823600
13.89193470 9.75433020 7.04333580
13.21807470 13.03105260 7.86184800
13.27262280 12.75127800 4.53478335
6.85393920 10.63891480 9.52001355
6.26192910 10.25722860 7.18458120
4.97051310 6.63095680 10.32201045
6.04815780 8.55203560 11.42823615
8.28310530 6.31786280 8.23611000
5.91169380 5.68343380 8.16719595
7.73485530 7.47877020 5.73966225
6.08797380 7.21237480 5.64879945
3.92574660 9.98308980 10.44846255
3.25131660 8.91238860 9.34556820
16.92067020 7.57513520 3.94359240
18.56313960 7.04261220 4.33951065
18.17278050 5.68639640 7.14633555
15.04138380 8.40353060 6.27014385
15.54844260 8.20961080 7.94436855
15.08186430 6.79449280 6.97600905
14.91807900 3.88355500 3.94078740
14.92001730 5.42866980 3.05959680
14.58558030 5.40319300 4.80177510
17.56411560 3.41820620 5.74493535
17.51998050 4.33772940 2.28547125
20.01192930 9.43257320 8.10388590
20.30236050 10.00048040 5.74376925
18.25460370 13.42459820 9.05415315
18.58931550 11.12321520 9.88021155
16.67512740 12.68612380 6.22796445
18.67763400 14.08034980 6.38473305
18.01016610 11.54624320 4.01753700
19.45131330 12.38839960 4.10427600
21.30332040 11.83617200 9.76627920
21.17122440 13.35857620 9.09202080
--------------------------------------------------------------------------------------------------------
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 1508466. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7988. 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 2397
Maximum index for augmentation-charges 4247 (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) : 0.1621574E+04 (-0.4228782E+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 = 15291.30421249
-Hartree energ DENC = -20807.01278437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.03992548
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02071503
eigenvalues EBANDS = -932.62849961
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1621.57352120 eV
energy without entropy = 1621.55280617 energy(sigma->0) = 1621.56661619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1319948E+04 (-0.1241401E+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 = 15291.30421249
-Hartree energ DENC = -20807.01278437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.03992548
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00644156
eigenvalues EBANDS = -2252.54970923
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 301.62515499 eV
energy without entropy = 301.63159655 energy(sigma->0) = 301.62730218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.6595325E+03 (-0.6550404E+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 = 15291.30421249
-Hartree energ DENC = -20807.01278437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.03992548
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01314237
eigenvalues EBANDS = -2912.10177612
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -357.90732797 eV
energy without entropy = -357.92047034 energy(sigma->0) = -357.91170876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7539906E+02 (-0.7512394E+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 = 15291.30421249
-Hartree energ DENC = -20807.01278437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.03992548
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03036946
eigenvalues EBANDS = -2987.51806113
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.30638589 eV
energy without entropy = -433.33675535 energy(sigma->0) = -433.31650905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.1692018E+01 (-0.1689581E+01)
number of electron 184.0000017 magnetization
augmentation part 8.2978134 magnetization
Broyden mixing:
rms(total) = 0.42724E+01 rms(broyden)= 0.42698E+01
rms(prec ) = 0.44325E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15291.30421249
-Hartree energ DENC = -20807.01278437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.03992548
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03059397
eigenvalues EBANDS = -2989.21030352
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.99840377 eV
energy without entropy = -435.02899774 energy(sigma->0) = -435.00860176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.4608230E+02 (-0.1506933E+02)
number of electron 184.0000013 magnetization
augmentation part 6.3996050 magnetization
Broyden mixing:
rms(total) = 0.20874E+01 rms(broyden)= 0.20866E+01
rms(prec ) = 0.21252E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1498
1.1498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15291.30421249
-Hartree energ DENC = -21233.89770992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.38520638
PAW double counting = 10142.24881332 -9996.77640220
entropy T*S EENTRO = 0.04437040
eigenvalues EBANDS = -2536.46629843
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.91610237 eV
energy without entropy = -388.96047277 energy(sigma->0) = -388.93089250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3493028E+01 (-0.1268602E+01)
number of electron 184.0000013 magnetization
augmentation part 6.1054027 magnetization
Broyden mixing:
rms(total) = 0.10439E+01 rms(broyden)= 0.10436E+01
rms(prec ) = 0.10690E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2897
1.2897 1.2897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15291.30421249
-Hartree energ DENC = -21374.17493077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.58766590
PAW double counting = 15069.19496561 -14924.44563853
entropy T*S EENTRO = 0.04586515
eigenvalues EBANDS = -2400.17692025
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.42307482 eV
energy without entropy = -385.46893996 energy(sigma->0) = -385.43836320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1427038E+01 (-0.2734574E+00)
number of electron 184.0000014 magnetization
augmentation part 6.2013663 magnetization
Broyden mixing:
rms(total) = 0.42986E+00 rms(broyden)= 0.42979E+00
rms(prec ) = 0.44822E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4674
2.2565 1.0729 1.0729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15291.30421249
-Hartree energ DENC = -21444.66839042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.56648892
PAW double counting = 17322.53409272 -17177.99923417
entropy T*S EENTRO = 0.01732201
eigenvalues EBANDS = -2331.99223364
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.99603650 eV
energy without entropy = -384.01335851 energy(sigma->0) = -384.00181050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5679293E+00 (-0.6102320E-01)
number of electron 184.0000014 magnetization
augmentation part 6.1729516 magnetization
Broyden mixing:
rms(total) = 0.10530E+00 rms(broyden)= 0.10521E+00
rms(prec ) = 0.12472E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4068
2.2684 1.0403 1.0403 1.2783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15291.30421249
-Hartree energ DENC = -21524.23248283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.69716194
PAW double counting = 18989.62188640 -18845.38684793
entropy T*S EENTRO = 0.03590073
eigenvalues EBANDS = -2255.70964360
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42810720 eV
energy without entropy = -383.46400793 energy(sigma->0) = -383.44007411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.4276336E-01 (-0.4450928E-01)
number of electron 184.0000014 magnetization
augmentation part 6.1589832 magnetization
Broyden mixing:
rms(total) = 0.11785E+00 rms(broyden)= 0.11757E+00
rms(prec ) = 0.13513E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2008
2.2733 1.2976 1.0134 1.0134 0.4066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15291.30421249
-Hartree energ DENC = -21547.52326355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.34291583
PAW double counting = 19072.48517365 -18928.20383655
entropy T*S EENTRO = 0.03724961
eigenvalues EBANDS = -2233.06950091
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38534384 eV
energy without entropy = -383.42259345 energy(sigma->0) = -383.39776038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.2790816E-01 (-0.1774030E-01)
number of electron 184.0000015 magnetization
augmentation part 6.1582166 magnetization
Broyden mixing:
rms(total) = 0.74079E-01 rms(broyden)= 0.73804E-01
rms(prec ) = 0.87486E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1031
2.2730 1.3145 0.9624 0.9624 0.7564 0.3495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15291.30421249
-Hartree energ DENC = -21551.71240490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.42864141
PAW double counting = 19077.24282808 -18932.94434772
entropy T*S EENTRO = 0.04271741
eigenvalues EBANDS = -2228.96078804
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35743568 eV
energy without entropy = -383.40015309 energy(sigma->0) = -383.37167482
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.8425380E-02 (-0.5312981E-02)
number of electron 184.0000014 magnetization
augmentation part 6.1580696 magnetization
Broyden mixing:
rms(total) = 0.55680E-01 rms(broyden)= 0.55600E-01
rms(prec ) = 0.69987E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1751
2.1283 2.1283 1.0991 1.0991 0.6966 0.6966 0.3777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15291.30421249
-Hartree energ DENC = -21558.91188326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.56520837
PAW double counting = 19077.40005479 -18933.07372453
entropy T*S EENTRO = 0.04203199
eigenvalues EBANDS = -2221.91661574
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34901030 eV
energy without entropy = -383.39104229 energy(sigma->0) = -383.36302096
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1388627E-01 (-0.1063428E-01)
number of electron 184.0000014 magnetization
augmentation part 6.1589244 magnetization
Broyden mixing:
rms(total) = 0.60800E-01 rms(broyden)= 0.60570E-01
rms(prec ) = 0.71022E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1685
2.3311 2.3311 1.1320 1.1320 0.8374 0.8374 0.3733 0.3733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15291.30421249
-Hartree energ DENC = -21577.43265591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.87153972
PAW double counting = 19043.21126490 -18898.81538360
entropy T*S EENTRO = 0.04188249
eigenvalues EBANDS = -2203.75768971
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33512403 eV
energy without entropy = -383.37700652 energy(sigma->0) = -383.34908486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.8386603E-02 (-0.5575642E-02)
number of electron 184.0000014 magnetization
augmentation part 6.1572547 magnetization
Broyden mixing:
rms(total) = 0.22228E-01 rms(broyden)= 0.22000E-01
rms(prec ) = 0.32565E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1936
2.6910 2.6910 1.0483 1.0483 0.9261 0.9261 0.5968 0.4737 0.3410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15291.30421249
-Hartree energ DENC = -21587.80800307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.06887060
PAW double counting = 19045.69253442 -18901.27836415
entropy T*S EENTRO = 0.04089966
eigenvalues EBANDS = -2193.58859297
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.32673742 eV
energy without entropy = -383.36763709 energy(sigma->0) = -383.34037065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1972331E-02 (-0.8892287E-03)
number of electron 184.0000014 magnetization
augmentation part 6.1551311 magnetization
Broyden mixing:
rms(total) = 0.20106E-01 rms(broyden)= 0.20078E-01
rms(prec ) = 0.26704E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2269
3.0252 2.5500 1.0588 1.0588 1.1461 1.1461 0.9965 0.4786 0.4786 0.3306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15291.30421249
-Hartree energ DENC = -21599.59869471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25891677
PAW double counting = 19031.01401180 -18886.57867518
entropy T*S EENTRO = 0.04070439
eigenvalues EBANDS = -2182.01089090
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.32870975 eV
energy without entropy = -383.36941415 energy(sigma->0) = -383.34227788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.9684616E-02 (-0.4012467E-03)
number of electron 184.0000014 magnetization
augmentation part 6.1535858 magnetization
Broyden mixing:
rms(total) = 0.13516E-01 rms(broyden)= 0.13513E-01
rms(prec ) = 0.18880E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3076
3.5959 2.4999 1.4475 1.4475 1.0345 1.0345 1.0008 1.0008 0.4947 0.4947
0.3327
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15291.30421249
-Hartree energ DENC = -21607.02542751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33102065
PAW double counting = 19018.94801661 -18874.50803081
entropy T*S EENTRO = 0.04009443
eigenvalues EBANDS = -2174.66998582
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33839437 eV
energy without entropy = -383.37848880 energy(sigma->0) = -383.35175918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1410340E-01 (-0.3690661E-03)
number of electron 184.0000014 magnetization
augmentation part 6.1528727 magnetization
Broyden mixing:
rms(total) = 0.72175E-02 rms(broyden)= 0.72013E-02
rms(prec ) = 0.10395E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3932
4.4602 2.4938 2.2913 1.0053 1.0053 1.0982 1.0982 1.0625 0.8886 0.4913
0.4913 0.3325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15291.30421249
-Hartree energ DENC = -21616.69880078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40985979
PAW double counting = 19002.81761587 -18858.37227310
entropy T*S EENTRO = 0.04004083
eigenvalues EBANDS = -2165.09485847
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35249777 eV
energy without entropy = -383.39253861 energy(sigma->0) = -383.36584472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.8259099E-02 (-0.2218298E-03)
number of electron 184.0000014 magnetization
augmentation part 6.1524726 magnetization
Broyden mixing:
rms(total) = 0.80095E-02 rms(broyden)= 0.80002E-02
rms(prec ) = 0.94408E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3739
4.6474 2.4767 2.3249 1.1127 1.1127 1.1313 1.1313 1.0416 0.7865 0.7865
0.4881 0.4881 0.3325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15291.30421249
-Hartree energ DENC = -21621.43269339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.43993823
PAW double counting = 18997.84733220 -18853.40165382
entropy T*S EENTRO = 0.03970032
eigenvalues EBANDS = -2160.39929850
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36075687 eV
energy without entropy = -383.40045719 energy(sigma->0) = -383.37399031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.6635010E-02 (-0.5810867E-04)
number of electron 184.0000014 magnetization
augmentation part 6.1525227 magnetization
Broyden mixing:
rms(total) = 0.57990E-02 rms(broyden)= 0.57962E-02
rms(prec ) = 0.69864E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4580
5.2919 2.4990 2.4990 1.4189 1.4189 1.1110 1.1110 1.1031 0.8969 0.8969
0.8536 0.4895 0.4895 0.3325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15291.30421249
-Hartree energ DENC = -21622.93793635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.43881773
PAW double counting = 19000.38154058 -18855.93515168
entropy T*S EENTRO = 0.03979956
eigenvalues EBANDS = -2158.90037980
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36739188 eV
energy without entropy = -383.40719144 energy(sigma->0) = -383.38065840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7661021E-02 (-0.5219643E-04)
number of electron 184.0000014 magnetization
augmentation part 6.1526088 magnetization
Broyden mixing:
rms(total) = 0.29903E-02 rms(broyden)= 0.29885E-02
rms(prec ) = 0.38130E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5602
6.6345 2.9014 2.3183 1.9375 1.2597 1.2597 1.1031 1.1031 0.9290 0.9290
0.8586 0.8586 0.4892 0.4892 0.3325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15291.30421249
-Hartree energ DENC = -21624.92942941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.43915571
PAW double counting = 19004.73643615 -18860.28858262
entropy T*S EENTRO = 0.03977417
eigenvalues EBANDS = -2156.91832498
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37505290 eV
energy without entropy = -383.41482707 energy(sigma->0) = -383.38831096
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.4529543E-02 (-0.2186227E-04)
number of electron 184.0000014 magnetization
augmentation part 6.1527856 magnetization
Broyden mixing:
rms(total) = 0.22550E-02 rms(broyden)= 0.22519E-02
rms(prec ) = 0.26914E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5709
6.8685 3.0641 2.3062 2.0782 1.2575 1.2575 1.1990 1.1990 0.9220 0.9220
0.9515 0.9515 0.8469 0.4892 0.4892 0.3325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15291.30421249
-Hartree energ DENC = -21625.90735017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.43289430
PAW double counting = 19004.47698332 -18860.02771343
entropy T*S EENTRO = 0.03975932
eigenvalues EBANDS = -2155.94007386
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37958244 eV
energy without entropy = -383.41934176 energy(sigma->0) = -383.39283555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2722149E-02 (-0.1565428E-04)
number of electron 184.0000014 magnetization
augmentation part 6.1526497 magnetization
Broyden mixing:
rms(total) = 0.15450E-02 rms(broyden)= 0.15422E-02
rms(prec ) = 0.18556E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6189
7.3118 3.5365 2.2148 2.2148 1.5023 1.5023 0.8728 0.8728 1.0238 1.0238
1.1640 1.1640 0.9715 0.8355 0.4892 0.4892 0.3325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15291.30421249
-Hartree energ DENC = -21626.11205829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42946725
PAW double counting = 19005.84575042 -18861.39682452
entropy T*S EENTRO = 0.03973211
eigenvalues EBANDS = -2155.73428964
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38230459 eV
energy without entropy = -383.42203670 energy(sigma->0) = -383.39554863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.1837238E-02 (-0.8573581E-05)
number of electron 184.0000014 magnetization
augmentation part 6.1524694 magnetization
Broyden mixing:
rms(total) = 0.94568E-03 rms(broyden)= 0.94512E-03
rms(prec ) = 0.11469E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6439
7.7247 3.9179 2.2756 2.2756 1.5416 1.5416 1.1613 1.1613 0.9154 0.9154
1.0349 1.0349 0.9492 0.9492 0.8809 0.4892 0.4892 0.3325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15291.30421249
-Hartree energ DENC = -21626.27950718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42643841
PAW double counting = 19006.43002885 -18861.98132584
entropy T*S EENTRO = 0.03972879
eigenvalues EBANDS = -2155.56542294
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38414183 eV
energy without entropy = -383.42387062 energy(sigma->0) = -383.39738476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) :-0.9172206E-03 (-0.3698758E-05)
number of electron 184.0000014 magnetization
augmentation part 6.1525165 magnetization
Broyden mixing:
rms(total) = 0.77984E-03 rms(broyden)= 0.77939E-03
rms(prec ) = 0.90644E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6826
8.0401 4.1769 2.3643 2.3643 1.8011 1.4825 1.4825 1.2020 1.2020 1.0233
1.0233 0.8767 0.8767 0.9448 0.9448 0.8523 0.4892 0.4892 0.3325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15291.30421249
-Hartree energ DENC = -21626.31077977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42406340
PAW double counting = 19006.59520612 -18862.14630144
entropy T*S EENTRO = 0.03970377
eigenvalues EBANDS = -2155.53286922
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38505905 eV
energy without entropy = -383.42476282 energy(sigma->0) = -383.39829364
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.5256673E-03 (-0.2526562E-05)
number of electron 184.0000014 magnetization
augmentation part 6.1525614 magnetization
Broyden mixing:
rms(total) = 0.48994E-03 rms(broyden)= 0.48813E-03
rms(prec ) = 0.57388E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7290
8.4546 4.8511 2.6038 2.6038 1.5303 1.5303 1.6510 0.9093 0.9093 1.0023
1.0023 1.1352 1.1352 1.2051 1.1169 0.3325 0.4892 0.4892 0.8143 0.8143
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15291.30421249
-Hartree energ DENC = -21626.31696703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42334164
PAW double counting = 19006.63949649 -18862.19046330
entropy T*S EENTRO = 0.03972608
eigenvalues EBANDS = -2155.52663669
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38558472 eV
energy without entropy = -383.42531080 energy(sigma->0) = -383.39882675
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.2739316E-03 (-0.1123610E-05)
number of electron 184.0000014 magnetization
augmentation part 6.1525365 magnetization
Broyden mixing:
rms(total) = 0.41526E-03 rms(broyden)= 0.41512E-03
rms(prec ) = 0.45975E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7550
8.5999 5.2060 2.8716 2.5556 2.0731 1.5647 1.5647 1.3161 1.1478 1.1478
1.0550 1.0550 0.8871 0.8871 0.3325 0.4892 0.4892 0.9620 0.9620 0.8969
0.7925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15291.30421249
-Hartree energ DENC = -21626.31671998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42284586
PAW double counting = 19006.59142714 -18862.14244417
entropy T*S EENTRO = 0.03971899
eigenvalues EBANDS = -2155.52660457
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38585865 eV
energy without entropy = -383.42557764 energy(sigma->0) = -383.39909831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.1108527E-03 (-0.5858555E-06)
number of electron 184.0000014 magnetization
augmentation part 6.1525040 magnetization
Broyden mixing:
rms(total) = 0.20520E-03 rms(broyden)= 0.20502E-03
rms(prec ) = 0.24472E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7227
8.5756 5.3657 2.7614 2.6261 1.5860 1.5860 1.6629 1.6629 1.1219 1.1219
1.1384 1.0269 1.0269 0.8964 0.8964 0.3325 0.4892 0.4892 0.9136 0.9136
0.8788 0.8274
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15291.30421249
-Hartree energ DENC = -21626.31681425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42296609
PAW double counting = 19006.39164512 -18861.94277493
entropy T*S EENTRO = 0.03971447
eigenvalues EBANDS = -2155.52662408
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38596950 eV
energy without entropy = -383.42568397 energy(sigma->0) = -383.39920766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3613401E-04 (-0.1986892E-06)
number of electron 184.0000014 magnetization
augmentation part 6.1525027 magnetization
Broyden mixing:
rms(total) = 0.18835E-03 rms(broyden)= 0.18829E-03
rms(prec ) = 0.21915E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7438
8.6845 5.4882 2.9904 2.4795 1.9869 1.9869 1.5109 1.5109 1.3063 1.1851
1.1851 0.3325 0.4892 0.4892 0.8889 0.8889 1.0500 1.0500 1.0079 1.0079
0.9022 0.9022 0.7836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15291.30421249
-Hartree energ DENC = -21626.31369890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42282578
PAW double counting = 19006.34157269 -18861.89272214
entropy T*S EENTRO = 0.03971150
eigenvalues EBANDS = -2155.52961265
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38600564 eV
energy without entropy = -383.42571713 energy(sigma->0) = -383.39924280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.5653562E-04 (-0.1825629E-06)
number of electron 184.0000014 magnetization
augmentation part 6.1525073 magnetization
Broyden mixing:
rms(total) = 0.12436E-03 rms(broyden)= 0.12407E-03
rms(prec ) = 0.14396E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7820
8.8348 5.7201 3.4340 2.4063 2.4063 2.0776 1.6081 1.6081 1.3748 1.3748
0.3325 1.0378 1.0378 0.8925 0.8925 0.4892 0.4892 1.0890 1.0890 0.9619
0.9619 0.9885 0.8748 0.7879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15291.30421249
-Hartree energ DENC = -21626.31752661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42291127
PAW double counting = 19006.15989276 -18861.71104218
entropy T*S EENTRO = 0.03970876
eigenvalues EBANDS = -2155.52592426
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38606217 eV
energy without entropy = -383.42577093 energy(sigma->0) = -383.39929842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.3347712E-04 (-0.1959208E-06)
number of electron 184.0000014 magnetization
augmentation part 6.1525324 magnetization
Broyden mixing:
rms(total) = 0.15109E-03 rms(broyden)= 0.15098E-03
rms(prec ) = 0.16124E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7581
8.8687 5.8186 3.6032 2.4003 2.4003 1.8790 1.3729 1.3729 1.4950 1.4950
1.3064 1.3064 0.8893 0.8893 0.3325 0.4892 0.4892 1.0141 1.0141 1.0051
1.0051 0.9448 0.8894 0.8894 0.7818
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15291.30421249
-Hartree energ DENC = -21626.31345574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42277432
PAW double counting = 19006.00506647 -18861.55618465
entropy T*S EENTRO = 0.03970251
eigenvalues EBANDS = -2155.52991663
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38609565 eV
energy without entropy = -383.42579815 energy(sigma->0) = -383.39932982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6112437E-05 (-0.5625311E-07)
number of electron 184.0000014 magnetization
augmentation part 6.1525324 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15291.30421249
-Hartree energ DENC = -21626.31366956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42291866
PAW double counting = 19006.08095941 -18861.63209047
entropy T*S EENTRO = 0.03970078
eigenvalues EBANDS = -2155.52983866
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38610176 eV
energy without entropy = -383.42580254 energy(sigma->0) = -383.39933535
--------------------------------------------------------------------------------------------------------
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 -57.6104 2 -57.5339 3 -57.8760 4 -57.7047 5 -57.5388
6 -58.0368 7 -93.1837 8 -93.4304 9 -93.2895 10 -93.0114
11 -92.9629 12 -93.2148 13 -93.6004 14 -93.3092 15 -93.0397
16 -93.1908 17 -79.4872 18 -79.9266 19 -80.4053 20 -80.1456
21 -79.5423 22 -79.9328 23 -80.5107 24 -80.2952 25 -72.1760
26 -72.3569 27 -72.5025 28 -72.1682 29 -72.6591 30 -72.3889
31 -41.7176 32 -41.6445 33 -43.5392 34 -41.3454 35 -41.2908
36 -41.3741 37 -41.7278 38 -41.7935 39 -41.7266 40 -44.7564
41 -44.5742 42 -40.0461 43 -39.9478 44 -40.0135 45 -40.0131
46 -39.9199 47 -39.9980 48 -43.0665 49 -43.0840 50 -43.1969
51 -43.2120 52 -41.8356 53 -41.7340 54 -43.6342 55 -41.5397
56 -41.4414 57 -41.5034 58 -41.8203 59 -41.8748 60 -41.8092
61 -44.8205 62 -44.7328 63 -40.0783 64 -40.0341 65 -40.1006
66 -40.0668 67 -40.1551 68 -40.1739 69 -43.3309 70 -43.2955
71 -43.1503 72 -43.1664
E-fermi : -5.3498 XC(G=0): -1.0334 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0728 2.00000
2 -24.9250 2.00000
3 -24.5126 2.00000
4 -24.4171 2.00000
5 -24.2627 2.00000
6 -24.2197 2.00000
7 -23.7351 2.00000
8 -23.6965 2.00000
9 -20.8252 2.00000
10 -20.6861 2.00000
11 -20.5712 2.00000
12 -20.5008 2.00000
13 -19.8172 2.00000
14 -19.7355 2.00000
15 -17.3764 2.00000
16 -17.2781 2.00000
17 -16.9110 2.00000
18 -16.7369 2.00000
19 -16.4547 2.00000
20 -16.3357 2.00000
21 -13.7532 2.00000
22 -13.7403 2.00000
23 -13.4698 2.00000
24 -13.3379 2.00000
25 -13.0294 2.00000
26 -12.9755 2.00000
27 -12.5469 2.00000
28 -12.4223 2.00000
29 -12.4164 2.00000
30 -12.3413 2.00000
31 -11.8307 2.00000
32 -11.7672 2.00000
33 -11.7062 2.00000
34 -11.6128 2.00000
35 -11.5605 2.00000
36 -11.4751 2.00000
37 -10.7369 2.00000
38 -10.6458 2.00000
39 -10.3431 2.00000
40 -10.3166 2.00000
41 -10.0871 2.00000
42 -10.0118 2.00000
43 -9.8924 2.00000
44 -9.8334 2.00000
45 -9.8147 2.00000
46 -9.8036 2.00000
47 -9.7358 2.00000
48 -9.6624 2.00000
49 -9.5299 2.00000
50 -9.4998 2.00000
51 -9.4035 2.00000
52 -9.3586 2.00000
53 -9.2477 2.00000
54 -9.1863 2.00000
55 -9.1438 2.00000
56 -9.1161 2.00000
57 -8.8524 2.00000
58 -8.8153 2.00000
59 -8.7658 2.00000
60 -8.6836 2.00000
61 -8.6424 2.00000
62 -8.4827 2.00000
63 -8.3295 2.00000
64 -8.2651 2.00000
65 -8.2386 2.00000
66 -8.1529 2.00000
67 -8.0448 2.00000
68 -7.9983 2.00000
69 -7.8570 2.00000
70 -7.7966 2.00000
71 -7.7492 2.00000
72 -7.5683 2.00000
73 -7.4878 2.00000
74 -7.4064 2.00000
75 -7.3258 2.00000
76 -7.2600 2.00000
77 -7.2182 2.00000
78 -7.1566 2.00000
79 -7.0752 2.00000
80 -7.0261 2.00000
81 -6.8876 2.00000
82 -6.8452 2.00000
83 -6.7418 2.00000
84 -6.6189 2.00000
85 -6.2793 2.00000
86 -6.2638 2.00000
87 -6.0464 2.00001
88 -6.0251 2.00002
89 -5.8325 2.00338
90 -5.5764 2.06799
91 -5.5358 2.03243
92 -5.4834 1.89618
93 -0.9496 -0.00000
94 -0.7048 -0.00000
95 -0.5739 -0.00000
96 -0.4704 -0.00000
97 -0.2962 -0.00000
98 -0.2733 -0.00000
99 -0.1120 -0.00000
100 -0.0306 -0.00000
101 0.0400 0.00000
102 0.1832 0.00000
103 0.2115 0.00000
104 0.2386 0.00000
105 0.2904 0.00000
106 0.3477 0.00000
107 0.4090 0.00000
108 0.4254 0.00000
109 0.4815 0.00000
110 0.5052 0.00000
111 0.5326 0.00000
112 0.5716 0.00000
113 0.6191 0.00000
114 0.6679 0.00000
115 0.7095 0.00000
116 0.7192 0.00000
117 0.7453 0.00000
118 0.7753 0.00000
119 0.8193 0.00000
120 0.8465 0.00000
121 0.8599 0.00000
122 0.8870 0.00000
123 0.9123 0.00000
124 0.9277 0.00000
125 0.9893 0.00000
126 1.0228 0.00000
127 1.0568 0.00000
128 1.0706 0.00000
129 1.0908 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 8.440 0.002
-0.001 -0.002 0.003 -0.001 -4.313 -0.005 0.002 8.441
-0.001 -0.001 8.448 0.004 -0.005 -18.666 -0.008 0.010
0.010 0.014 0.004 8.440 0.002 -0.008 -18.652 -0.004
0.004 0.006 -0.005 0.002 8.441 0.010 -0.004 -18.653
total augmentation occupancy for first ion, spin component: 1
7.270 -3.082 0.021 -0.194 -0.113 0.003 -0.030 -0.018
-3.082 1.333 -0.015 0.156 0.083 -0.001 0.017 0.010
0.021 -0.015 1.593 -0.006 0.004 0.137 0.005 -0.006
-0.194 0.156 -0.006 1.600 -0.006 0.005 0.129 0.002
-0.113 0.083 0.004 -0.006 1.595 -0.006 0.002 0.129
0.003 -0.001 0.137 0.005 -0.006 0.012 0.001 -0.001
-0.030 0.017 0.005 0.129 0.002 0.001 0.011 0.000
-0.018 0.010 -0.006 0.002 0.129 -0.001 0.000 0.011
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 3090.39132 5676.71042 6524.19022 1113.65407 1085.27879 -962.29354
Hartree 5154.84850 7703.91007 8767.54036 892.31066 921.57766 -917.29989
E(xc) -724.32875 -723.80653 -724.38726 0.64801 0.40588 0.01683
Local -10225.89432-15342.99661-17296.57513 -1963.80830 -1993.61879 1892.10416
n-local -63.30968 -63.80298 -66.35307 0.37133 0.53880 0.98181
augment 10.05467 9.31955 11.89905 -2.14957 -0.59060 -0.49853
Kinetic 2735.47850 2718.70979 2759.93727 -42.38050 -13.88117 -12.69240
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.9970181 -9.1935352 -10.9858317 -1.3543037 -0.2894375 0.3184422
in kB -1.7796662 -1.6366304 -1.9556945 -0.2410927 -0.0515256 0.0566890
external PRESSURE = -1.7906637 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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-.224E+02 0.127E+03 -.136E+02 0.232E+02 -.135E+03 0.135E+02 -.801E+00 0.825E+01 0.866E-01 -.593E-05 -.380E-04 0.457E-04
0.156E+02 0.306E+02 0.111E+03 -.188E+02 -.314E+02 -.119E+03 0.318E+01 0.824E+00 0.764E+01 -.454E-04 0.247E-04 -.463E-04
-.576E+02 0.213E+02 -.399E+02 0.590E+02 -.225E+02 0.424E+02 -.136E+01 0.125E+01 -.249E+01 -.408E-04 0.354E-04 -.130E-04
-.702E+02 0.176E+01 0.335E+02 0.722E+02 -.178E+01 -.359E+02 -.197E+01 0.172E-01 0.237E+01 -.488E-04 0.443E-04 0.247E-04
0.111E+02 -.520E+02 -.265E+02 -.128E+02 0.545E+02 0.268E+02 0.168E+01 -.254E+01 -.273E+00 0.459E-05 -.510E-04 -.528E-04
0.792E+00 0.136E+02 -.523E+02 -.182E+01 -.158E+02 0.542E+02 0.103E+01 0.218E+01 -.194E+01 -.755E-05 0.163E-05 -.516E-04
0.250E+02 -.360E+02 0.153E+01 -.280E+02 0.360E+02 -.130E+01 0.298E+01 0.119E-01 -.232E+00 0.233E-04 -.110E-04 0.834E-05
-.230E+02 -.650E+02 0.733E+00 0.240E+02 0.678E+02 -.199E+00 -.102E+01 -.286E+01 -.539E+00 -.216E-04 -.623E-04 0.365E-05
0.182E+02 0.322E+02 0.662E+02 -.217E+02 -.374E+02 -.694E+02 0.347E+01 0.533E+01 0.321E+01 -.117E-03 -.156E-03 -.800E-04
-.894E+02 -.250E+02 0.533E+02 0.959E+02 0.256E+02 -.558E+02 -.660E+01 -.565E+00 0.260E+01 0.158E-03 0.145E-05 -.470E-04
-.789E+02 0.418E+02 -.381E+02 0.835E+02 -.472E+02 0.402E+02 -.453E+01 0.529E+01 -.202E+01 -.191E-03 0.121E-03 -.911E-04
-.677E+02 -.733E+02 0.138E+02 0.713E+02 0.790E+02 -.167E+02 -.359E+01 -.563E+01 0.282E+01 -.170E-03 -.190E-03 0.396E-04
-----------------------------------------------------------------------------------------------
-.422E+02 0.215E+02 0.929E+02 -.483E-12 -.114E-12 0.995E-13 0.422E+02 -.216E+02 -.928E+02 0.312E-02 0.341E-03 0.390E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.75566 10.71381 6.34539 -0.029967 0.017516 -0.011847
11.13354 8.53425 8.54140 0.001973 -0.000687 -0.003246
13.86563 10.43382 6.18279 0.147683 -0.075036 -0.031371
17.50318 6.94001 4.63369 0.016192 0.003437 -0.011424
15.60317 7.75755 6.94468 -0.037951 -0.047005 0.034144
15.19786 4.94572 4.01000 0.001319 0.003347 -0.000973
10.18340 10.05368 8.01041 -0.020110 -0.028868 0.001171
12.40376 11.56985 6.27905 -0.081413 0.058703 -0.014487
7.02741 9.72517 8.35000 -0.051778 0.000909 0.016491
5.35702 8.06516 10.20023 -0.002907 -0.003189 -0.008767
6.90540 6.75138 7.86254 -0.003660 0.004479 -0.003207
17.36463 7.60487 6.39106 0.157704 -0.065819 -0.022081
17.02480 5.15867 4.36393 -0.004839 -0.012601 0.006652
19.35155 10.00714 6.89382 -0.044866 -0.037642 0.005727
19.08155 12.18335 8.95433 0.019147 0.011044 0.054978
18.16868 12.70349 6.11582 -0.037637 -0.000931 0.002860
10.28284 11.25796 9.13914 0.004302 0.012844 0.009485
8.59571 9.61181 7.89147 0.085917 0.004087 -0.013005
12.46097 12.44415 7.70992 -0.045061 0.057640 0.044684
12.41876 12.57986 4.96115 -0.072043 0.120617 -0.065256
18.22480 6.62782 7.40953 0.112893 -0.028382 0.023756
18.03712 9.11061 6.46237 0.032426 0.026719 0.015689
17.48065 4.38476 5.77833 -0.008874 0.007158 -0.001277
17.91615 4.41952 3.16587 0.011666 0.007819 0.004075
6.43782 8.15150 8.82214 -0.002523 0.000462 0.000403
6.94219 6.99731 6.15802 0.003843 -0.006583 0.001318
3.93102 9.03102 10.09249 0.006561 -0.003052 0.007931
18.88414 11.62836 7.29841 -0.001116 -0.001992 -0.018426
18.49975 12.31928 4.46858 0.095490 -0.106671 -0.120291
20.66628 12.57909 9.49924 -0.190964 -0.012857 0.024655
10.74223 9.90528 5.59428 0.011629 0.013567 0.005345
10.00767 11.45608 6.01465 -0.038439 -0.002229 -0.003593
10.99560 11.90195 8.94330 -0.005652 -0.006891 0.000340
11.03374 7.71407 7.81406 -0.001081 0.000105 0.001872
10.75358 8.17277 9.50893 -0.000397 -0.000591 0.000704
12.20517 8.75366 8.66571 -0.007591 -0.000309 -0.002581
14.83424 10.95861 6.17836 -0.031646 0.097863 -0.010824
13.83238 9.80557 5.27824 -0.078820 0.070482 -0.022856
13.89193 9.75433 7.04334 -0.118512 0.073971 0.061808
13.21807 13.03105 7.86185 0.010192 0.017495 0.004009
13.27262 12.75128 4.53478 -0.002973 0.009837 0.005089
6.85394 10.63891 9.52001 0.002855 -0.001109 -0.004934
6.26193 10.25723 7.18458 0.001990 0.000080 -0.002259
4.97051 6.63096 10.32201 0.004156 0.001124 0.004472
6.04816 8.55204 11.42824 0.005305 0.006157 0.005086
8.28311 6.31786 8.23611 0.002973 -0.001536 -0.001577
5.91169 5.68343 8.16720 -0.004526 -0.003872 0.001731
7.73486 7.47877 5.73966 -0.002829 -0.001136 0.000780
6.08797 7.21237 5.64880 -0.005604 0.002140 -0.001973
3.92575 9.98309 10.44846 0.000605 0.000660 -0.002240
3.25132 8.91239 9.34557 0.000689 -0.001222 -0.000573
16.92067 7.57514 3.94359 0.006551 -0.001173 0.013854
18.56314 7.04261 4.33951 -0.003523 -0.000676 -0.005770
18.17278 5.68640 7.14634 0.017535 -0.042410 0.004806
15.04138 8.40353 6.27014 0.005924 -0.002578 -0.151125
15.54844 8.20961 7.94437 0.035619 -0.031429 0.086595
15.08186 6.79449 6.97601 0.033155 -0.206508 0.064256
14.91808 3.88356 3.94079 0.005610 -0.004737 0.001063
14.92002 5.42867 3.05960 -0.007341 -0.000266 -0.002451
14.58558 5.40319 4.80178 0.002031 -0.002696 0.002219
17.56412 3.41821 5.74494 0.005634 -0.000892 -0.005531
17.51998 4.33773 2.28547 -0.006149 -0.000881 -0.015756
20.01193 9.43257 8.10389 -0.004016 0.001266 -0.007433
20.30236 10.00048 5.74377 -0.000616 -0.001791 -0.005981
18.25460 13.42460 9.05415 0.007864 -0.009224 -0.015966
18.58932 11.12322 9.88021 0.007053 0.004880 -0.021457
16.67513 12.68612 6.22796 0.007587 0.007777 0.001607
18.67763 14.08035 6.38473 -0.000257 -0.000789 -0.005195
18.01017 11.54624 4.01754 0.033761 0.089251 0.053037
19.45131 12.38840 4.10428 -0.125662 -0.001109 0.059057
21.30332 11.83617 9.76628 0.089197 -0.084789 0.031492
21.17122 13.35858 9.09202 0.086313 0.108717 -0.047512
-----------------------------------------------------------------------------------
total drift: -0.006147 -0.015656 0.036470
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.3861017608 eV
energy without entropy= -383.4258025390 energy(sigma->0) = -383.39933535
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.495 0.013 2.179
2 0.672 1.504 0.017 2.193
3 0.674 1.513 0.017 2.204
4 0.672 1.491 0.013 2.176
5 0.675 1.520 0.018 2.212
6 0.672 1.504 0.017 2.193
7 0.666 0.959 0.334 1.959
8 0.673 0.968 0.323 1.964
9 0.675 0.966 0.273 1.913
10 0.678 0.982 0.237 1.897
11 0.679 0.981 0.235 1.896
12 0.668 0.965 0.338 1.971
13 0.672 0.958 0.318 1.948
14 0.674 0.966 0.272 1.911
15 0.678 0.981 0.238 1.897
16 0.679 0.978 0.239 1.896
17 1.244 2.948 0.010 4.203
18 1.233 2.980 0.004 4.218
19 1.242 2.951 0.010 4.203
20 1.245 2.945 0.011 4.201
21 1.245 2.949 0.011 4.204
22 1.235 2.973 0.005 4.213
23 1.242 2.951 0.010 4.203
24 1.245 2.945 0.010 4.200
25 0.976 2.189 0.006 3.171
26 0.963 2.236 0.014 3.213
27 0.962 2.238 0.014 3.213
28 0.974 2.199 0.006 3.179
29 0.963 2.232 0.014 3.208
30 0.963 2.240 0.014 3.217
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.149 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.163
38 0.162 0.002 0.000 0.164
39 0.162 0.002 0.000 0.165
40 0.155 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 0.156
55 0.164 0.002 0.000 0.167
56 0.162 0.002 0.000 0.164
57 0.163 0.002 0.000 0.165
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 0.164
70 0.160 0.004 0.000 0.164
71 0.162 0.004 0.000 0.166
72 0.162 0.004 0.000 0.166
--------------------------------------------------
tot 33.11 55.82 3.05 91.97
total amount of memory used by VASP MPI-rank0 1508466. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7988. 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): 311.748
User time (sec): 307.357
System time (sec): 4.391
Elapsed time (sec): 311.820
Maximum memory used (kb): 2855428.
Average memory used (kb): N/A
Minor page faults: 248705
Major page faults: 0
Voluntary context switches: 3740