./neb0_image09_OUTCAR.out output for 42: 3.3A-->1.3A 712(amd-3) Si-CH3H...HO-Si two dimer closed (TSS for CH3...OH)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.28 23:25:13
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 0.373 0.585 0.411- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.369 0.473 0.556- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.466 0.516 0.392- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.618 0.608 0.352- 52 1.10 53 1.11 13 1.86 12 1.88
5 0.586 0.513 0.504- 57 1.10 56 1.10 55 1.10 12 1.87
6 0.630 0.713 0.506- 60 1.10 59 1.10 58 1.10 13 1.87
7 0.350 0.558 0.522- 18 1.65 17 1.66 2 1.87 1 1.88
8 0.435 0.596 0.407- 20 1.66 19 1.69 1 1.86 3 1.87
9 0.245 0.561 0.556- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.202 0.475 0.697- 45 1.49 44 1.49 27 1.73 25 1.75
11 0.225 0.415 0.515- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.575 0.545 0.389- 22 1.64 21 1.67 5 1.87 4 1.88
13 0.612 0.696 0.389- 24 1.66 23 1.68 4 1.86 6 1.87
14 0.569 0.420 0.249- 64 1.49 63 1.49 22 1.64 28 1.73
15 0.538 0.286 0.316- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.636 0.317 0.318- 68 1.49 67 1.49 29 1.72 28 1.75
17 0.363 0.615 0.598- 33 0.98 7 1.66
18 0.295 0.556 0.515- 9 1.64 7 1.65
19 0.448 0.631 0.505- 40 0.97 8 1.69
20 0.448 0.647 0.323- 41 0.98 8 1.66
21 0.524 0.581 0.384- 54 0.99 12 1.67
22 0.575 0.481 0.322- 12 1.64 14 1.64
23 0.557 0.711 0.377- 61 0.97 13 1.68
24 0.640 0.746 0.319- 62 0.97 13 1.66
25 0.225 0.483 0.590- 9 1.75 10 1.75 11 1.76
26 0.219 0.437 0.405- 48 1.02 49 1.02 11 1.72
27 0.152 0.514 0.718- 50 1.02 51 1.02 10 1.73
28 0.581 0.342 0.292- 14 1.73 16 1.75 15 1.76
29 0.677 0.363 0.267- 69 1.02 70 1.02 16 1.72
30 0.514 0.243 0.229- 72 1.02 71 1.02 15 1.72
31 0.363 0.549 0.359- 1 1.10
32 0.358 0.633 0.394- 1 1.10
33 0.393 0.633 0.588- 17 0.98
34 0.360 0.434 0.507- 2 1.10
35 0.353 0.459 0.620- 2 1.10
36 0.405 0.472 0.566- 2 1.10
37 0.502 0.525 0.389- 3 1.10
38 0.457 0.491 0.329- 3 1.10
39 0.460 0.480 0.446- 3 1.10
40 0.479 0.645 0.512- 19 0.97
41 0.480 0.650 0.312- 20 0.98
42 0.243 0.605 0.636- 9 1.49
43 0.216 0.589 0.484- 9 1.49
44 0.196 0.401 0.712- 10 1.49
45 0.234 0.504 0.764- 10 1.49
46 0.269 0.379 0.521- 11 1.49
47 0.188 0.370 0.542- 11 1.49
48 0.246 0.451 0.368- 26 1.02
49 0.191 0.460 0.382- 26 1.02
50 0.151 0.563 0.733- 27 1.02
51 0.124 0.500 0.684- 27 1.02
52 0.651 0.589 0.371- 4 1.10
53 0.617 0.609 0.278- 4 1.11
54 0.526 0.630 0.379- 21 0.99
55 0.618 0.487 0.507- 5 1.10
56 0.559 0.478 0.525- 5 1.10
57 0.587 0.554 0.554- 5 1.10
58 0.625 0.766 0.524- 6 1.10
59 0.666 0.702 0.515- 6 1.10
60 0.611 0.683 0.554- 6 1.10
61 0.547 0.757 0.374- 23 0.97
62 0.658 0.781 0.344- 24 0.97
63 0.521 0.419 0.221- 14 1.49
64 0.598 0.436 0.172- 14 1.49
65 0.558 0.235 0.377- 15 1.49
66 0.501 0.324 0.359- 15 1.49
67 0.645 0.323 0.415- 16 1.49
68 0.640 0.246 0.290- 16 1.49
69 0.690 0.404 0.297- 29 1.02
70 0.680 0.366 0.199- 29 1.02
71 0.492 0.266 0.188- 30 1.02
72 0.531 0.207 0.195- 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)
0.373196660 0.584877100 0.410920820
0.368849620 0.473012130 0.556289970
0.466090330 0.515504160 0.391828800
0.617621160 0.607805370 0.352087620
0.585583890 0.513329330 0.504377060
0.630127360 0.713343190 0.505783680
0.349910290 0.558225520 0.521611370
0.434843940 0.595690220 0.406504110
0.244528430 0.560957560 0.555890260
0.202362910 0.474578520 0.697491890
0.225380410 0.415164480 0.515005640
0.574535290 0.545286140 0.389483320
0.611978330 0.696279740 0.388560460
0.568902700 0.420398480 0.249479380
0.537783000 0.285999320 0.315891370
0.635942610 0.316988370 0.317695170
0.363056540 0.614972000 0.597618750
0.294912300 0.556341160 0.514671570
0.447787970 0.630698910 0.505363260
0.447880510 0.647049270 0.323392330
0.524254850 0.580923540 0.384071020
0.575303680 0.480800230 0.322386810
0.557125260 0.711118610 0.377020200
0.639835460 0.745588280 0.318752880
0.224816090 0.482862620 0.590037890
0.219321090 0.436589930 0.404661620
0.151936460 0.513627290 0.717561340
0.581397420 0.342338250 0.292466630
0.677048180 0.363084750 0.266608280
0.513761170 0.242826010 0.229082430
0.363181740 0.549128770 0.358599420
0.357564970 0.633231200 0.393906350
0.392925530 0.633405090 0.587995350
0.360131880 0.434441640 0.506967300
0.353144530 0.459222700 0.620010500
0.405190670 0.471807050 0.566273060
0.502178800 0.525097180 0.388665850
0.456501570 0.491214580 0.328821140
0.459969470 0.479922190 0.446317400
0.478535780 0.645308660 0.511594010
0.479852990 0.649905500 0.312040020
0.242779650 0.605171970 0.636147880
0.215647460 0.589107960 0.484235430
0.195647180 0.401499180 0.711769950
0.233903230 0.503779960 0.763517630
0.268691300 0.378676930 0.520818730
0.187807150 0.370480830 0.541570290
0.246313650 0.451019910 0.368483930
0.191281850 0.459753260 0.382346240
0.151156330 0.563214110 0.732661990
0.123887570 0.499886200 0.684076830
0.651037880 0.589461870 0.370867620
0.616886850 0.608594350 0.278411610
0.526495920 0.629974580 0.379126080
0.617703420 0.486758880 0.507052440
0.559494850 0.477777810 0.524703630
0.586506970 0.553841330 0.553980450
0.624868570 0.766115990 0.523960950
0.665720760 0.701947080 0.515161810
0.611151020 0.682788990 0.553542830
0.546697370 0.756982420 0.374172440
0.657661290 0.781355470 0.343854500
0.521248380 0.418514700 0.220742810
0.598108780 0.436485480 0.171958950
0.557742310 0.235332590 0.377160970
0.501039450 0.324004020 0.359212760
0.645240000 0.323040050 0.415205420
0.639727790 0.245560210 0.289640230
0.690223180 0.403978640 0.296888680
0.679993220 0.366153390 0.199235130
0.491706390 0.266245920 0.188084100
0.531300760 0.207487140 0.195172980
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)
0.37319666 0.58487710 0.41092082
0.36884962 0.47301213 0.55628997
0.46609033 0.51550416 0.39182880
0.61762116 0.60780537 0.35208762
0.58558389 0.51332933 0.50437706
0.63012736 0.71334319 0.50578368
0.34991029 0.55822552 0.52161137
0.43484394 0.59569022 0.40650411
0.24452843 0.56095756 0.55589026
0.20236291 0.47457852 0.69749189
0.22538041 0.41516448 0.51500564
0.57453529 0.54528614 0.38948332
0.61197833 0.69627974 0.38856046
0.56890270 0.42039848 0.24947938
0.53778300 0.28599932 0.31589137
0.63594261 0.31698837 0.31769517
0.36305654 0.61497200 0.59761875
0.29491230 0.55634116 0.51467157
0.44778797 0.63069891 0.50536326
0.44788051 0.64704927 0.32339233
0.52425485 0.58092354 0.38407102
0.57530368 0.48080023 0.32238681
0.55712526 0.71111861 0.37702020
0.63983546 0.74558828 0.31875288
0.22481609 0.48286262 0.59003789
0.21932109 0.43658993 0.40466162
0.15193646 0.51362729 0.71756134
0.58139742 0.34233825 0.29246663
0.67704818 0.36308475 0.26660828
0.51376117 0.24282601 0.22908243
0.36318174 0.54912877 0.35859942
0.35756497 0.63323120 0.39390635
0.39292553 0.63340509 0.58799535
0.36013188 0.43444164 0.50696730
0.35314453 0.45922270 0.62001050
0.40519067 0.47180705 0.56627306
0.50217880 0.52509718 0.38866585
0.45650157 0.49121458 0.32882114
0.45996947 0.47992219 0.44631740
0.47853578 0.64530866 0.51159401
0.47985299 0.64990550 0.31204002
0.24277965 0.60517197 0.63614788
0.21564746 0.58910796 0.48423543
0.19564718 0.40149918 0.71176995
0.23390323 0.50377996 0.76351763
0.26869130 0.37867693 0.52081873
0.18780715 0.37048083 0.54157029
0.24631365 0.45101991 0.36848393
0.19128185 0.45975326 0.38234624
0.15115633 0.56321411 0.73266199
0.12388757 0.49988620 0.68407683
0.65103788 0.58946187 0.37086762
0.61688685 0.60859435 0.27841161
0.52649592 0.62997458 0.37912608
0.61770342 0.48675888 0.50705244
0.55949485 0.47777781 0.52470363
0.58650697 0.55384133 0.55398045
0.62486857 0.76611599 0.52396095
0.66572076 0.70194708 0.51516181
0.61115102 0.68278899 0.55354283
0.54669737 0.75698242 0.37417244
0.65766129 0.78135547 0.34385450
0.52124838 0.41851470 0.22074281
0.59810878 0.43648548 0.17195895
0.55774231 0.23533259 0.37716097
0.50103945 0.32400402 0.35921276
0.64524000 0.32304005 0.41520542
0.63972779 0.24556021 0.28964023
0.69022318 0.40397864 0.29688868
0.67999322 0.36615339 0.19923513
0.49170639 0.26624592 0.18808410
0.53130076 0.20748714 0.19517298
position of ions in cartesian coordinates (Angst):
11.19589980 11.69754200 6.16381230
11.06548860 9.46024260 8.34434955
13.98270990 10.31008320 5.87743200
18.52863480 12.15610740 5.28131430
17.56751670 10.26658660 7.56565590
18.90382080 14.26686380 7.58675520
10.49730870 11.16451040 7.82417055
13.04531820 11.91380440 6.09756165
7.33585290 11.21915120 8.33835390
6.07088730 9.49157040 10.46237835
6.76141230 8.30328960 7.72508460
17.23605870 10.90572280 5.84224980
18.35934990 13.92559480 5.82840690
17.06708100 8.40796960 3.74219070
16.13349000 5.71998640 4.73837055
19.07827830 6.33976740 4.76542755
10.89169620 12.29944000 8.96428125
8.84736900 11.12682320 7.72007355
13.43363910 12.61397820 7.58044890
13.43641530 12.94098540 4.85088495
15.72764550 11.61847080 5.76106530
17.25911040 9.61600460 4.83580215
16.71375780 14.22237220 5.65530300
19.19506380 14.91176560 4.78129320
6.74448270 9.65725240 8.85056835
6.57963270 8.73179860 6.06992430
4.55809380 10.27254580 10.76342010
17.44192260 6.84676500 4.38699945
20.31144540 7.26169500 3.99912420
15.41283510 4.85652020 3.43623645
10.89545220 10.98257540 5.37899130
10.72694910 12.66462400 5.90859525
11.78776590 12.66810180 8.81993025
10.80395640 8.68883280 7.60450950
10.59433590 9.18445400 9.30015750
12.15572010 9.43614100 8.49409590
15.06536400 10.50194360 5.82998775
13.69504710 9.82429160 4.93231710
13.79908410 9.59844380 6.69476100
14.35607340 12.90617320 7.67391015
14.39558970 12.99811000 4.68060030
7.28338950 12.10343940 9.54221820
6.46942380 11.78215920 7.26353145
5.86941540 8.02998360 10.67654925
7.01709690 10.07559920 11.45276445
8.06073900 7.57353860 7.81228095
5.63421450 7.40961660 8.12355435
7.38940950 9.02039820 5.52725895
5.73845550 9.19506520 5.73519360
4.53468990 11.26428220 10.98992985
3.71662710 9.99772400 10.26115245
19.53113640 11.78923740 5.56301430
18.50660550 12.17188700 4.17617415
15.79487760 12.59949160 5.68689120
18.53110260 9.73517760 7.60578660
16.78484550 9.55555620 7.87055445
17.59520910 11.07682660 8.30970675
18.74605710 15.32231980 7.85941425
19.97162280 14.03894160 7.72742715
18.33453060 13.65577980 8.30314245
16.40092110 15.13964840 5.61258660
19.72983870 15.62710940 5.15781750
15.63745140 8.37029400 3.31114215
17.94326340 8.72970960 2.57938425
16.73226930 4.70665180 5.65741455
15.03118350 6.48008040 5.38819140
19.35720000 6.46080100 6.22808130
19.19183370 4.91120420 4.34460345
20.70669540 8.07957280 4.45333020
20.39979660 7.32306780 2.98852695
14.75119170 5.32491840 2.82126150
15.93902280 4.14974280 2.92759470
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 163657
maximum and minimum number of plane-waves per node : 163657 163657
maximum number of plane-waves: 163657
maximum index in each direction:
IXMAX= 48 IYMAX= 32 IZMAX= 24
IXMIN= -48 IYMIN= -32 IZMIN= -24
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 196 to avoid them
WARNING: aliasing errors must be expected set NGY to 140 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 1508457. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7979. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2387
Maximum index for augmentation-charges 4261 (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) : 0.1636329E+04 (-0.4229426E+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 = 16940.26375037
-Hartree energ DENC = -22449.29753223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 425.15436407
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.01473361
eigenvalues EBANDS = -925.62654095
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1636.32925983 eV
energy without entropy = 1636.34399344 energy(sigma->0) = 1636.33417103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1323482E+04 (-0.1245182E+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 = 16940.26375037
-Hartree energ DENC = -22449.29753223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 425.15436407
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00863151
eigenvalues EBANDS = -2249.11436868
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 312.84753420 eV
energy without entropy = 312.85616571 energy(sigma->0) = 312.85041137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.6654842E+03 (-0.6604605E+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 = 16940.26375037
-Hartree energ DENC = -22449.29753223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 425.15436407
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01167643
eigenvalues EBANDS = -2914.61888416
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -352.63667334 eV
energy without entropy = -352.64834977 energy(sigma->0) = -352.64056548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7836031E+02 (-0.7806641E+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 = 16940.26375037
-Hartree energ DENC = -22449.29753223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 425.15436407
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03381682
eigenvalues EBANDS = -2993.00133212
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.99698090 eV
energy without entropy = -431.03079772 energy(sigma->0) = -431.00825318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1813874E+01 (-0.1809778E+01)
number of electron 184.0000000 magnetization
augmentation part 8.2901720 magnetization
Broyden mixing:
rms(total) = 0.42694E+01 rms(broyden)= 0.42669E+01
rms(prec ) = 0.44300E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16940.26375037
-Hartree energ DENC = -22449.29753223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 425.15436407
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03423638
eigenvalues EBANDS = -2994.81562580
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.81085502 eV
energy without entropy = -432.84509140 energy(sigma->0) = -432.82226715
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.4631092E+02 (-0.1490963E+02)
number of electron 184.0000000 magnetization
augmentation part 6.4065749 magnetization
Broyden mixing:
rms(total) = 0.20833E+01 rms(broyden)= 0.20826E+01
rms(prec ) = 0.21216E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1562
1.1562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16940.26375037
-Hartree energ DENC = -22874.02201089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 450.30774909
PAW double counting = 10135.78685183 -9990.29653693
entropy T*S EENTRO = 0.04372187
eigenvalues EBANDS = -2543.82516478
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.49993384 eV
energy without entropy = -386.54365572 energy(sigma->0) = -386.51450780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.3508063E+01 (-0.1337980E+01)
number of electron 184.0000000 magnetization
augmentation part 6.1022609 magnetization
Broyden mixing:
rms(total) = 0.10384E+01 rms(broyden)= 0.10381E+01
rms(prec ) = 0.10635E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2905
1.2905 1.2905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16940.26375037
-Hartree energ DENC = -23015.97986273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.54454188
PAW double counting = 15085.75966000 -14940.99941984
entropy T*S EENTRO = 0.05041362
eigenvalues EBANDS = -2405.87265950
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.99187061 eV
energy without entropy = -383.04228422 energy(sigma->0) = -383.00867515
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1405723E+01 (-0.2740542E+00)
number of electron 184.0000001 magnetization
augmentation part 6.2023692 magnetization
Broyden mixing:
rms(total) = 0.42848E+00 rms(broyden)= 0.42843E+00
rms(prec ) = 0.44730E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4791
2.2857 1.0758 1.0758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16940.26375037
-Hartree energ DENC = -23086.11785039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.40219876
PAW double counting = 17278.30650238 -17133.73362712
entropy T*S EENTRO = 0.01806434
eigenvalues EBANDS = -2337.96689175
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.58614783 eV
energy without entropy = -381.60421217 energy(sigma->0) = -381.59216928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5863212E+00 (-0.6738224E-01)
number of electron 184.0000000 magnetization
augmentation part 6.1688996 magnetization
Broyden mixing:
rms(total) = 0.99056E-01 rms(broyden)= 0.98974E-01
rms(prec ) = 0.11903E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3948
2.2681 1.0266 1.0266 1.2579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16940.26375037
-Hartree energ DENC = -23170.23517108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.63756288
PAW double counting = 18998.67088316 -18854.40596185
entropy T*S EENTRO = 0.03834687
eigenvalues EBANDS = -2257.21094256
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.99982662 eV
energy without entropy = -381.03817348 energy(sigma->0) = -381.01260891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.5649944E-01 (-0.1867189E-01)
number of electron 184.0000000 magnetization
augmentation part 6.1596739 magnetization
Broyden mixing:
rms(total) = 0.83520E-01 rms(broyden)= 0.83408E-01
rms(prec ) = 0.98862E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2445
2.2612 1.3071 0.9877 0.9877 0.6789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16940.26375037
-Hartree energ DENC = -23191.58905822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13960995
PAW double counting = 19044.08895458 -18899.76770940
entropy T*S EENTRO = 0.04379631
eigenvalues EBANDS = -2236.36437637
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.94332717 eV
energy without entropy = -380.98712349 energy(sigma->0) = -380.95792594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.1232097E-01 (-0.1121601E-01)
number of electron 184.0000001 magnetization
augmentation part 6.1569899 magnetization
Broyden mixing:
rms(total) = 0.77930E-01 rms(broyden)= 0.77668E-01
rms(prec ) = 0.94536E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1968
2.1995 1.6194 1.0805 1.0805 0.8213 0.3795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16940.26375037
-Hartree energ DENC = -23198.90070297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28319047
PAW double counting = 19048.01467566 -18903.66325976
entropy T*S EENTRO = 0.04700706
eigenvalues EBANDS = -2229.21737264
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.93100620 eV
energy without entropy = -380.97801327 energy(sigma->0) = -380.94667522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.2544215E-01 (-0.6350474E-02)
number of electron 184.0000000 magnetization
augmentation part 6.1587494 magnetization
Broyden mixing:
rms(total) = 0.46303E-01 rms(broyden)= 0.46028E-01
rms(prec ) = 0.60835E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2955
2.3511 2.3511 1.1060 1.1060 0.9279 0.9279 0.2985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16940.26375037
-Hartree energ DENC = -23212.11924497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.49852281
PAW double counting = 19042.62364241 -18898.22665380
entropy T*S EENTRO = 0.04305617
eigenvalues EBANDS = -2216.23034264
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.90556405 eV
energy without entropy = -380.94862022 energy(sigma->0) = -380.91991611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.1678310E-01 (-0.5377881E-02)
number of electron 184.0000000 magnetization
augmentation part 6.1565846 magnetization
Broyden mixing:
rms(total) = 0.43842E-01 rms(broyden)= 0.43719E-01
rms(prec ) = 0.54067E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2049
2.3908 2.3908 1.1056 1.1056 0.9914 0.9914 0.3763 0.2871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16940.26375037
-Hartree energ DENC = -23233.37931180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.86830463
PAW double counting = 19035.12715637 -18890.67689973
entropy T*S EENTRO = 0.04267649
eigenvalues EBANDS = -2195.37616288
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.88878095 eV
energy without entropy = -380.93145744 energy(sigma->0) = -380.90300645
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.1579195E-02 (-0.3476766E-02)
number of electron 184.0000000 magnetization
augmentation part 6.1547649 magnetization
Broyden mixing:
rms(total) = 0.20529E-01 rms(broyden)= 0.20353E-01
rms(prec ) = 0.30865E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2605
3.0312 2.5530 1.0974 1.0974 0.9857 0.9857 0.9891 0.3275 0.2770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16940.26375037
-Hartree energ DENC = -23238.32467090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.94220139
PAW double counting = 19032.96226697 -18888.50914045
entropy T*S EENTRO = 0.04282068
eigenvalues EBANDS = -2190.50613541
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.88720176 eV
energy without entropy = -380.93002244 energy(sigma->0) = -380.90147532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1939493E-02 (-0.6732416E-03)
number of electron 184.0000000 magnetization
augmentation part 6.1534389 magnetization
Broyden mixing:
rms(total) = 0.16220E-01 rms(broyden)= 0.16209E-01
rms(prec ) = 0.22924E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3275
3.2433 2.4475 1.6917 1.0642 1.0642 1.1479 1.1479 0.8689 0.3265 0.2727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16940.26375037
-Hartree energ DENC = -23252.06154596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.11180632
PAW double counting = 19004.71296840 -18860.23277831
entropy T*S EENTRO = 0.04157351
eigenvalues EBANDS = -2176.96662117
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.88914125 eV
energy without entropy = -380.93071476 energy(sigma->0) = -380.90299909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1395688E-01 (-0.7795480E-03)
number of electron 184.0000000 magnetization
augmentation part 6.1510435 magnetization
Broyden mixing:
rms(total) = 0.99140E-02 rms(broyden)= 0.98998E-02
rms(prec ) = 0.14291E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3868
3.9509 2.5462 2.1777 1.0199 1.0199 1.0891 1.0891 0.8811 0.8811 0.3266
0.2729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16940.26375037
-Hartree energ DENC = -23262.48991622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.20425279
PAW double counting = 18997.38863543 -18852.90987167
entropy T*S EENTRO = 0.03930525
eigenvalues EBANDS = -2166.64095968
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.90309813 eV
energy without entropy = -380.94240338 energy(sigma->0) = -380.91619988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.9402491E-02 (-0.5031444E-03)
number of electron 184.0000000 magnetization
augmentation part 6.1511792 magnetization
Broyden mixing:
rms(total) = 0.86255E-02 rms(broyden)= 0.86084E-02
rms(prec ) = 0.10927E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4425
4.6004 2.5512 2.2655 1.0889 1.0889 1.2010 1.2010 1.0386 0.8371 0.8371
0.3269 0.2729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16940.26375037
-Hartree energ DENC = -23269.20513539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.23134236
PAW double counting = 18978.30952143 -18833.82394155
entropy T*S EENTRO = 0.03864907
eigenvalues EBANDS = -2159.96839251
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.91250062 eV
energy without entropy = -380.95114970 energy(sigma->0) = -380.92538365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.7837979E-02 (-0.1817060E-03)
number of electron 184.0000000 magnetization
augmentation part 6.1509750 magnetization
Broyden mixing:
rms(total) = 0.63596E-02 rms(broyden)= 0.63538E-02
rms(prec ) = 0.79361E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4812
5.2647 2.7062 2.3588 1.1954 1.1496 1.1496 1.0275 1.0275 0.9720 0.9720
0.8329 0.3268 0.2729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16940.26375037
-Hartree energ DENC = -23272.48440433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.24296939
PAW double counting = 18978.37776609 -18833.88874917
entropy T*S EENTRO = 0.03817191
eigenvalues EBANDS = -2156.71154846
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.92033860 eV
energy without entropy = -380.95851051 energy(sigma->0) = -380.93306257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.5261894E-02 (-0.4694889E-04)
number of electron 184.0000000 magnetization
augmentation part 6.1510477 magnetization
Broyden mixing:
rms(total) = 0.38654E-02 rms(broyden)= 0.38602E-02
rms(prec ) = 0.50905E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5635
5.9923 2.7966 2.3093 1.6608 1.3983 1.3983 1.0836 1.0836 0.9694 0.9694
0.8138 0.8138 0.3268 0.2729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16940.26375037
-Hartree energ DENC = -23274.13852305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.24249352
PAW double counting = 18979.67493739 -18835.18425245
entropy T*S EENTRO = 0.03802866
eigenvalues EBANDS = -2155.06374052
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.92560049 eV
energy without entropy = -380.96362915 energy(sigma->0) = -380.93827671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.6824101E-02 (-0.7095212E-04)
number of electron 184.0000000 magnetization
augmentation part 6.1509465 magnetization
Broyden mixing:
rms(total) = 0.39400E-02 rms(broyden)= 0.39278E-02
rms(prec ) = 0.46007E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5773
6.6031 2.9818 2.4194 1.9077 1.4386 1.0469 1.0469 0.9547 0.9547 1.0773
0.9215 0.9215 0.7853 0.3268 0.2729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16940.26375037
-Hartree energ DENC = -23275.53281406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.23879906
PAW double counting = 18983.94843235 -18839.45552828
entropy T*S EENTRO = 0.03778684
eigenvalues EBANDS = -2153.67455648
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.93242460 eV
energy without entropy = -380.97021144 energy(sigma->0) = -380.94502021
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.2538953E-02 (-0.2424460E-04)
number of electron 184.0000000 magnetization
augmentation part 6.1505757 magnetization
Broyden mixing:
rms(total) = 0.21112E-02 rms(broyden)= 0.21079E-02
rms(prec ) = 0.26073E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5681
6.7539 3.1361 2.3882 2.0471 1.1250 1.1250 1.3432 1.0265 1.0265 1.1574
0.9528 0.9528 0.7273 0.7273 0.3268 0.2729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16940.26375037
-Hartree energ DENC = -23276.03577940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.23697598
PAW double counting = 18985.75057673 -18841.25762124
entropy T*S EENTRO = 0.03785732
eigenvalues EBANDS = -2153.17242888
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.93496355 eV
energy without entropy = -380.97282086 energy(sigma->0) = -380.94758265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.1814797E-02 (-0.2153285E-04)
number of electron 184.0000000 magnetization
augmentation part 6.1507111 magnetization
Broyden mixing:
rms(total) = 0.18713E-02 rms(broyden)= 0.18671E-02
rms(prec ) = 0.22169E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6133
7.2688 3.5612 2.3034 2.3034 1.4025 1.4025 0.9757 0.9757 1.1465 1.0031
1.0031 0.9615 0.8627 0.8627 0.7940 0.3268 0.2729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16940.26375037
-Hartree energ DENC = -23276.18011016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.23206062
PAW double counting = 18985.73416288 -18841.24082059
entropy T*S EENTRO = 0.03785985
eigenvalues EBANDS = -2153.02538690
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.93677834 eV
energy without entropy = -380.97463819 energy(sigma->0) = -380.94939829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.1579409E-02 (-0.7597450E-05)
number of electron 184.0000000 magnetization
augmentation part 6.1505931 magnetization
Broyden mixing:
rms(total) = 0.82038E-03 rms(broyden)= 0.81965E-03
rms(prec ) = 0.11007E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6802
7.8576 4.0754 2.5221 2.5221 1.5729 1.5729 0.9695 0.9695 1.0654 1.0654
1.0265 1.0265 0.9722 0.8358 0.8358 0.7547 0.3268 0.2729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16940.26375037
-Hartree energ DENC = -23276.40927641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.22920793
PAW double counting = 18985.99514542 -18841.50192223
entropy T*S EENTRO = 0.03782185
eigenvalues EBANDS = -2152.79479028
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.93835775 eV
energy without entropy = -380.97617961 energy(sigma->0) = -380.95096504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.9187159E-03 (-0.5532021E-05)
number of electron 184.0000000 magnetization
augmentation part 6.1505988 magnetization
Broyden mixing:
rms(total) = 0.59971E-03 rms(broyden)= 0.59874E-03
rms(prec ) = 0.76399E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6979
8.0138 4.6302 2.5719 2.5719 1.6711 1.6711 0.9667 0.9667 1.1537 1.0070
1.0070 1.0328 1.0328 0.8953 0.8953 0.7868 0.7868 0.3268 0.2729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16940.26375037
-Hartree energ DENC = -23276.49820323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.22620943
PAW double counting = 18985.24536778 -18840.75195425
entropy T*S EENTRO = 0.03782997
eigenvalues EBANDS = -2152.70398213
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.93927647 eV
energy without entropy = -380.97710644 energy(sigma->0) = -380.95188646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.3568588E-03 (-0.1630186E-05)
number of electron 184.0000000 magnetization
augmentation part 6.1505718 magnetization
Broyden mixing:
rms(total) = 0.38078E-03 rms(broyden)= 0.37997E-03
rms(prec ) = 0.50041E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7289
8.3851 4.8095 2.7346 2.6387 1.8505 1.8505 0.9566 0.9566 0.2729 0.3268
1.1146 1.1146 1.1636 0.9950 0.9950 1.0271 1.0271 0.8045 0.8045 0.7501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16940.26375037
-Hartree energ DENC = -23276.54022266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.22601002
PAW double counting = 18985.19414868 -18840.70079466
entropy T*S EENTRO = 0.03781283
eigenvalues EBANDS = -2152.66204351
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.93963333 eV
energy without entropy = -380.97744616 energy(sigma->0) = -380.95223761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2565111E-03 (-0.1058863E-05)
number of electron 184.0000000 magnetization
augmentation part 6.1505741 magnetization
Broyden mixing:
rms(total) = 0.31595E-03 rms(broyden)= 0.31574E-03
rms(prec ) = 0.38733E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7461
8.3963 5.3646 3.0014 2.4610 2.1075 1.5851 1.5851 0.9611 0.9611 0.2729
0.3268 1.1600 1.1600 1.0140 1.0140 1.0158 1.0158 0.8165 0.8165 0.8166
0.8166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16940.26375037
-Hartree energ DENC = -23276.59294689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.22615784
PAW double counting = 18984.48864036 -18839.99526630
entropy T*S EENTRO = 0.03781194
eigenvalues EBANDS = -2152.60974276
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.93988984 eV
energy without entropy = -380.97770178 energy(sigma->0) = -380.95249382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1179017E-03 (-0.5135579E-06)
number of electron 184.0000000 magnetization
augmentation part 6.1505556 magnetization
Broyden mixing:
rms(total) = 0.15746E-03 rms(broyden)= 0.15700E-03
rms(prec ) = 0.20472E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7829
8.5372 5.8236 3.2268 2.4396 2.1981 1.8785 1.8785 0.9649 0.9649 0.2729
0.3268 1.1285 1.1285 1.0837 1.0837 1.0119 1.0119 0.9251 0.9251 0.8256
0.8256 0.7618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16940.26375037
-Hartree energ DENC = -23276.61254552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.22657375
PAW double counting = 18984.37423834 -18839.88102127
entropy T*S EENTRO = 0.03780996
eigenvalues EBANDS = -2152.59051897
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.94000774 eV
energy without entropy = -380.97781770 energy(sigma->0) = -380.95261106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.7766947E-04 (-0.3569594E-06)
number of electron 184.0000000 magnetization
augmentation part 6.1505409 magnetization
Broyden mixing:
rms(total) = 0.12557E-03 rms(broyden)= 0.12526E-03
rms(prec ) = 0.14895E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8052
8.7474 6.0998 3.6806 2.4391 2.4391 2.0079 1.4024 1.4024 0.9633 0.9633
0.2729 0.3268 1.0443 1.0443 1.1976 1.1281 1.1281 0.9188 0.9188 0.9834
0.8152 0.8152 0.7797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16940.26375037
-Hartree energ DENC = -23276.62949608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.22669776
PAW double counting = 18984.30584787 -18839.81260567
entropy T*S EENTRO = 0.03781648
eigenvalues EBANDS = -2152.57380173
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.94008541 eV
energy without entropy = -380.97790189 energy(sigma->0) = -380.95269090
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2934647E-04 (-0.1644502E-06)
number of electron 184.0000000 magnetization
augmentation part 6.1505375 magnetization
Broyden mixing:
rms(total) = 0.10160E-03 rms(broyden)= 0.10153E-03
rms(prec ) = 0.11671E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8082
8.8075 6.3072 3.8578 2.4725 2.4725 2.0300 1.6163 1.6163 0.9620 0.9620
0.2729 0.3268 1.1154 1.1154 1.1117 1.1117 1.0603 1.0603 0.8979 0.8979
0.9279 0.8134 0.8134 0.7669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16940.26375037
-Hartree energ DENC = -23276.64095383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.22667065
PAW double counting = 18984.20505234 -18839.71175249
entropy T*S EENTRO = 0.03781251
eigenvalues EBANDS = -2152.56239990
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.94011476 eV
energy without entropy = -380.97792726 energy(sigma->0) = -380.95271893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1337819E-04 (-0.8576518E-07)
number of electron 184.0000000 magnetization
augmentation part 6.1505500 magnetization
Broyden mixing:
rms(total) = 0.55399E-04 rms(broyden)= 0.55255E-04
rms(prec ) = 0.65615E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8401
8.9334 6.6899 4.3064 2.6094 2.6094 1.8377 1.8377 1.4485 1.4485 1.2604
1.2604 0.9631 0.9631 0.2729 0.3268 1.0696 1.0696 1.0096 1.0096 0.8961
0.8961 0.8267 0.8267 0.8152 0.8152
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16940.26375037
-Hartree energ DENC = -23276.63911114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.22650197
PAW double counting = 18984.15537322 -18839.66201815
entropy T*S EENTRO = 0.03781178
eigenvalues EBANDS = -2152.56414177
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.94012814 eV
energy without entropy = -380.97793992 energy(sigma->0) = -380.95273206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1109434E-04 (-0.5620359E-07)
number of electron 184.0000000 magnetization
augmentation part 6.1505531 magnetization
Broyden mixing:
rms(total) = 0.34611E-04 rms(broyden)= 0.34570E-04
rms(prec ) = 0.41056E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8419
8.9622 6.9010 4.5016 2.8672 2.4141 2.0011 2.0011 1.3706 1.3706 0.9624
0.9624 0.2729 0.3268 1.2875 1.1983 1.1983 1.1168 1.1168 1.0080 1.0080
0.9024 0.9024 0.8082 0.8082 0.8400 0.7796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16940.26375037
-Hartree energ DENC = -23276.64198379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.22655516
PAW double counting = 18984.18601274 -18839.69263524
entropy T*S EENTRO = 0.03781179
eigenvalues EBANDS = -2152.56135584
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.94013923 eV
energy without entropy = -380.97795102 energy(sigma->0) = -380.95274316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3374473E-05 (-0.2029287E-07)
number of electron 184.0000000 magnetization
augmentation part 6.1505531 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16940.26375037
-Hartree energ DENC = -23276.64259550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.22657140
PAW double counting = 18984.19237636 -18839.69900405
entropy T*S EENTRO = 0.03781127
eigenvalues EBANDS = -2152.56075805
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.94014260 eV
energy without entropy = -380.97795387 energy(sigma->0) = -380.95274636
--------------------------------------------------------------------------------------------------------
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 -57.1251 2 -57.1015 3 -56.2718 4 -58.1704 5 -58.0397
6 -58.4626 7 -92.7891 8 -92.7968 9 -92.9764 10 -92.7663
11 -92.7334 12 -93.9009 13 -94.0723 14 -93.5285 15 -93.1507
16 -93.2713 17 -79.1361 18 -79.5641 19 -79.9204 20 -79.6840
21 -80.7112 22 -80.3262 23 -81.1173 24 -80.7138 25 -71.8796
26 -72.1041 27 -72.2572 28 -72.3282 29 -72.7905 30 -72.5792
31 -41.2025 32 -41.1401 33 -43.2395 34 -40.9115 35 -40.8889
36 -40.9153 37 -41.3554 38 -40.4741 39 -40.4389 40 -44.3364
41 -44.1792 42 -39.7594 43 -39.6644 44 -39.8058 45 -39.7934
46 -39.6987 47 -39.7591 48 -42.8300 49 -42.8518 50 -42.9576
51 -42.9769 52 -42.2433 53 -42.1880 54 -44.6707 55 -41.8289
56 -41.7402 57 -41.8766 58 -42.2669 59 -42.2378 60 -42.2298
61 -45.3715 62 -45.1229 63 -40.2287 64 -40.2457 65 -40.2113
66 -40.1446 67 -40.2051 68 -40.2035 69 -43.5210 70 -43.4828
71 -43.2599 72 -43.2849
E-fermi : -5.1080 XC(G=0): -1.0219 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.7342 2.00000
2 -25.4554 2.00000
3 -24.9736 2.00000
4 -24.4678 2.00000
5 -24.3264 2.00000
6 -23.9580 2.00000
7 -23.8433 2.00000
8 -23.3422 2.00000
9 -20.9599 2.00000
10 -20.7100 2.00000
11 -20.4348 2.00000
12 -20.2577 2.00000
13 -19.9669 2.00000
14 -19.4523 2.00000
15 -17.7721 2.00000
16 -17.2886 2.00000
17 -16.8971 2.00000
18 -16.6252 2.00000
19 -16.1419 2.00000
20 -15.8631 2.00000
21 -14.4619 2.00000
22 -13.9768 2.00000
23 -13.5177 2.00000
24 -13.3720 2.00000
25 -13.1315 2.00000
26 -12.9815 2.00000
27 -12.7650 2.00000
28 -12.6952 2.00000
29 -12.4584 2.00000
30 -12.0733 2.00000
31 -11.9205 2.00000
32 -11.8908 2.00000
33 -11.7022 2.00000
34 -11.5280 2.00000
35 -11.4238 2.00000
36 -11.3355 2.00000
37 -11.2489 2.00000
38 -10.8717 2.00000
39 -10.7427 2.00000
40 -10.4561 2.00000
41 -10.3110 2.00000
42 -10.2733 2.00000
43 -10.0440 2.00000
44 -9.9297 2.00000
45 -9.8978 2.00000
46 -9.7523 2.00000
47 -9.6406 2.00000
48 -9.5849 2.00000
49 -9.5305 2.00000
50 -9.4482 2.00000
51 -9.3783 2.00000
52 -9.3562 2.00000
53 -9.0655 2.00000
54 -9.0109 2.00000
55 -8.9703 2.00000
56 -8.8938 2.00000
57 -8.8366 2.00000
58 -8.7804 2.00000
59 -8.7069 2.00000
60 -8.5714 2.00000
61 -8.5245 2.00000
62 -8.4316 2.00000
63 -8.4100 2.00000
64 -8.3943 2.00000
65 -8.3111 2.00000
66 -8.1171 2.00000
67 -7.9566 2.00000
68 -7.9208 2.00000
69 -7.7623 2.00000
70 -7.7407 2.00000
71 -7.6671 2.00000
72 -7.5627 2.00000
73 -7.4692 2.00000
74 -7.4059 2.00000
75 -7.3598 2.00000
76 -7.2828 2.00000
77 -7.1796 2.00000
78 -7.0776 2.00000
79 -6.8620 2.00000
80 -6.6700 2.00000
81 -6.6392 2.00000
82 -6.5589 2.00000
83 -6.4706 2.00000
84 -6.4130 2.00000
85 -6.0285 2.00000
86 -5.9639 2.00000
87 -5.9148 2.00000
88 -5.7050 2.00020
89 -5.6189 2.00181
90 -5.3201 2.06066
91 -5.2829 2.01338
92 -5.2492 1.92394
93 -1.2291 -0.00000
94 -0.7174 -0.00000
95 -0.5299 -0.00000
96 -0.4148 -0.00000
97 -0.2837 -0.00000
98 -0.2423 -0.00000
99 -0.0778 -0.00000
100 0.0292 -0.00000
101 0.0462 -0.00000
102 0.0762 -0.00000
103 0.1250 -0.00000
104 0.2398 0.00000
105 0.3106 0.00000
106 0.3416 0.00000
107 0.3933 0.00000
108 0.4370 0.00000
109 0.5107 0.00000
110 0.5315 0.00000
111 0.5695 0.00000
112 0.5841 0.00000
113 0.6401 0.00000
114 0.6973 0.00000
115 0.7133 0.00000
116 0.7202 0.00000
117 0.7648 0.00000
118 0.8062 0.00000
119 0.8446 0.00000
120 0.8657 0.00000
121 0.8898 0.00000
122 0.9096 0.00000
123 0.9201 0.00000
124 0.9659 0.00000
125 0.9719 0.00000
126 1.0270 0.00000
127 1.0395 0.00000
128 1.0627 0.00000
129 1.0923 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
10.152 13.499 0.001 -0.003 -0.001 -0.002 0.009 0.005
13.499 17.948 0.001 -0.004 -0.002 -0.003 0.012 0.006
0.001 0.001 -4.292 -0.002 0.001 8.399 0.004 -0.002
-0.003 -0.004 -0.002 -4.288 -0.002 0.004 8.391 0.003
-0.001 -0.002 0.001 -0.002 -4.286 -0.002 0.003 8.388
-0.002 -0.003 8.399 0.004 -0.002 -18.570 -0.007 0.004
0.009 0.012 0.004 8.391 0.003 -0.007 -18.553 -0.006
0.005 0.006 -0.002 0.003 8.388 0.004 -0.006 -18.549
total augmentation occupancy for first ion, spin component: 1
7.254 -3.072 0.057 -0.174 -0.111 0.008 -0.027 -0.017
-3.072 1.327 -0.044 0.140 0.084 -0.005 0.015 0.010
0.057 -0.044 1.591 0.001 -0.001 0.139 0.005 -0.002
-0.174 0.140 0.001 1.596 -0.004 0.005 0.129 0.003
-0.111 0.084 -0.001 -0.004 1.595 -0.002 0.003 0.125
0.008 -0.005 0.139 0.005 -0.002 0.012 0.001 -0.000
-0.027 0.015 0.005 0.129 0.003 0.001 0.011 0.001
-0.017 0.010 -0.002 0.003 0.125 -0.000 0.001 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4477.77437 6217.90643 6244.57065 1339.15953 1016.14649 -2222.78659
Hartree 6180.42039 8287.43121 8808.79113 1073.28168 845.25085 -2040.12561
E(xc) -723.65935 -724.47623 -725.97561 0.92399 0.36674 -0.19954
Local -12591.28083-16480.43324-17090.95704 -2383.01900 -1835.12681 4267.90671
n-local -65.09259 -62.44403 -65.99998 -0.15213 0.62337 0.54762
augment 7.97313 9.50509 13.40404 -1.48810 -1.06840 -0.16089
Kinetic 2699.38618 2735.61644 2792.67907 -21.62479 -26.76127 -5.52493
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.7159594 -4.1315891 -10.7250067 7.0811759 -0.5690226 -0.3432262
in kB -0.3054746 -0.7355043 -1.9092625 1.2605888 -0.1012972 -0.0611010
external PRESSURE = -0.9834138 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.126E+03 -.366E+02 0.113E+03 -.124E+03 0.359E+02 -.110E+03 -.152E+01 0.880E+00 -.302E+01 -.688E-04 -.890E-05 0.480E-04
0.752E+01 0.153E+03 -.794E+02 -.851E+01 -.151E+03 0.785E+02 0.999E+00 -.279E+01 0.961E+00 -.532E-04 0.582E-05 -.555E-05
0.826E+02 0.147E+03 0.272E+02 -.807E+02 -.144E+03 -.267E+02 -.406E+01 -.506E+01 -.270E+00 -.188E-03 0.369E-05 0.896E-05
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-.138E+03 -.979E+02 -.139E+03 0.137E+03 0.973E+02 0.137E+03 0.828E+00 0.639E+00 0.261E+01 -.215E-04 -.462E-04 0.844E-05
0.418E+02 0.235E+02 -.314E+01 -.381E+02 -.248E+02 0.301E+01 -.370E+01 0.122E+01 0.941E-01 -.390E-04 -.248E-05 0.229E-04
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0.399E+02 0.136E+03 -.696E+02 -.417E+02 -.137E+03 0.714E+02 0.182E+01 0.111E+01 -.171E+01 -.189E-04 -.181E-04 0.521E-04
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0.971E+02 -.207E+03 -.281E+03 -.124E+03 0.215E+03 0.308E+03 0.267E+02 -.723E+01 -.266E+02 -.876E-04 -.403E-04 -.157E-04
0.178E+03 -.679E+02 0.647E+02 -.179E+03 0.658E+02 -.789E+02 0.952E+00 0.216E+01 0.142E+02 -.313E-04 -.126E-04 0.192E-04
0.187E+02 -.196E+03 -.247E+03 -.483E+02 0.196E+03 0.267E+03 0.296E+02 0.243E+00 -.200E+02 -.158E-03 -.629E-05 0.313E-04
0.158E+03 -.255E+03 0.280E+03 -.189E+03 0.271E+03 -.297E+03 0.316E+02 -.160E+02 0.164E+02 -.104E-03 -.141E-04 0.287E-05
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0.136E+03 0.508E+02 -.538E+02 -.136E+03 -.517E+02 0.541E+02 -.475E+00 0.960E+00 -.307E+00 -.155E-05 0.313E-04 -.128E-03
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0.198E+03 -.212E+02 -.108E+03 -.194E+03 0.123E+02 0.119E+03 -.416E+01 0.897E+01 -.111E+02 0.112E-03 0.783E-05 -.158E-03
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0.782E+02 0.175E+03 0.769E+02 -.841E+02 -.180E+03 -.638E+02 0.590E+01 0.463E+01 -.132E+02 -.664E-04 -.966E-04 -.869E-04
0.436E+02 0.352E+02 0.708E+02 -.450E+02 -.385E+02 -.746E+02 0.147E+01 0.339E+01 0.377E+01 -.120E-04 0.899E-06 0.154E-04
0.554E+02 -.725E+02 0.391E+02 -.577E+02 0.771E+02 -.403E+02 0.225E+01 -.460E+01 0.126E+01 -.437E-05 -.222E-04 0.195E-04
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0.171E+02 0.755E+02 0.278E+02 -.184E+02 -.793E+02 -.314E+02 0.127E+01 0.380E+01 0.358E+01 -.826E-05 0.571E-05 0.100E-04
0.211E+02 0.450E+02 -.710E+02 -.234E+02 -.464E+02 0.757E+02 0.228E+01 0.137E+01 -.467E+01 0.188E-05 0.411E-05 -.176E-04
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0.340E+02 0.513E+02 0.668E+02 -.355E+02 -.538E+02 -.714E+02 0.126E+01 0.233E+01 0.450E+01 -.366E-04 -.930E-05 -.290E-04
0.146E+02 0.693E+02 -.448E+02 -.158E+02 -.729E+02 0.487E+02 0.731E+00 0.342E+01 -.389E+01 -.358E-04 -.185E-04 0.290E-04
-.779E+02 -.589E+02 -.525E+02 0.856E+02 0.614E+02 0.536E+02 -.773E+01 -.253E+01 -.986E+00 -.261E-04 0.587E-08 0.816E-05
-.588E+02 -.461E+02 0.625E+02 0.662E+02 0.467E+02 -.644E+02 -.786E+01 -.615E+00 0.165E+01 -.146E-04 -.440E-07 -.714E-05
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0.552E+02 -.405E+02 0.318E+02 -.570E+02 0.417E+02 -.341E+02 0.179E+01 -.117E+01 0.224E+01 -.810E-06 -.117E-04 0.260E-05
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0.492E+02 0.504E+02 -.473E+01 -.515E+02 -.523E+02 0.553E+01 0.230E+01 0.188E+01 -.801E+00 0.196E-04 0.341E-04 -.146E-04
-.291E+02 -.293E+01 0.688E+02 0.349E+02 0.489E+01 -.727E+02 -.575E+01 -.195E+01 0.389E+01 -.511E-04 -.116E-04 0.551E-04
0.897E+02 -.223E+02 0.492E+02 -.956E+02 0.255E+02 -.516E+02 0.597E+01 -.319E+01 0.241E+01 0.622E-04 -.174E-04 0.443E-04
0.346E+02 -.795E+02 -.322E+02 -.347E+02 0.865E+02 0.339E+02 0.167E+00 -.698E+01 -.171E+01 0.197E-04 0.212E-04 -.244E-04
0.942E+02 0.172E+02 0.231E+02 -.100E+03 -.191E+02 -.265E+02 0.596E+01 0.199E+01 0.345E+01 -.143E-05 -.797E-06 -.411E-04
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-.796E+02 0.398E+02 -.389E+02 0.842E+02 -.424E+02 0.392E+02 -.468E+01 0.264E+01 -.251E+00 0.128E-04 -.454E-05 0.106E-04
0.160E+02 0.553E+02 -.580E+02 -.199E+02 -.588E+02 0.596E+02 0.384E+01 0.352E+01 -.153E+01 -.392E-05 -.109E-04 0.203E-04
-.278E+02 -.273E+02 -.787E+02 0.279E+02 0.311E+02 0.824E+02 -.130E+00 -.389E+01 -.368E+01 0.207E-05 0.281E-05 0.145E-04
-.179E+02 -.777E+02 -.414E+02 0.171E+02 0.828E+02 0.429E+02 0.758E+00 -.512E+01 -.140E+01 -.151E-04 0.105E-04 0.110E-04
-.888E+02 -.604E+01 -.333E+02 0.940E+02 0.493E+01 0.340E+02 -.522E+01 0.111E+01 -.753E+00 0.165E-04 -.226E-04 0.808E-05
-.290E+01 0.621E+01 -.717E+02 0.134E+00 -.918E+01 0.753E+02 0.276E+01 0.296E+01 -.356E+01 -.158E-04 -.214E-04 0.194E-04
0.345E+02 -.128E+03 0.915E+01 -.374E+02 0.135E+03 -.958E+01 0.288E+01 -.780E+01 0.426E+00 -.984E-05 0.103E-04 0.280E-06
-.840E+02 -.968E+02 -.177E+02 0.887E+02 0.103E+03 0.207E+02 -.467E+01 -.620E+01 -.299E+01 -.912E-05 -.683E-05 0.104E-04
0.370E+02 0.121E+02 0.460E+02 -.400E+02 -.121E+02 -.469E+02 0.297E+01 0.312E-01 0.895E+00 -.768E-05 -.291E-05 -.145E-04
-.321E+02 -.345E+01 0.646E+02 0.339E+02 0.412E+01 -.670E+02 -.181E+01 -.667E+00 0.242E+01 -.301E-05 0.846E-05 -.162E-04
-.119E+02 0.535E+02 -.350E+02 0.131E+02 -.557E+02 0.369E+02 -.117E+01 0.211E+01 -.192E+01 -.843E-05 -.146E-04 0.172E-04
0.369E+02 0.181E+02 -.237E+02 -.393E+02 -.165E+02 0.251E+02 0.233E+01 -.158E+01 -.139E+01 -.150E-04 -.156E-04 0.830E-05
-.375E+02 0.246E+02 -.495E+02 0.381E+02 -.244E+02 0.525E+02 -.570E+00 -.218E+00 -.301E+01 0.719E-05 -.113E-04 0.139E-04
-.323E+02 0.597E+02 0.871E+01 0.326E+02 -.627E+02 -.955E+01 -.269E+00 0.294E+01 0.843E+00 -.374E-05 -.570E-05 0.146E-05
-.759E+02 -.478E+02 -.250E+02 0.788E+02 0.536E+02 0.283E+02 -.289E+01 -.577E+01 -.327E+01 0.133E-04 -.343E-05 0.429E-05
-.478E+02 0.624E+01 0.875E+02 0.485E+02 -.586E+01 -.947E+02 -.687E+00 -.382E+00 0.719E+01 0.692E-05 -.225E-05 -.862E-05
0.607E+02 -.534E+01 0.606E+02 -.655E+02 0.859E+01 -.649E+02 0.477E+01 -.326E+01 0.429E+01 -.460E-04 0.293E-05 -.457E-04
-.306E+02 0.773E+02 0.504E+02 0.343E+02 -.824E+02 -.540E+02 -.366E+01 0.507E+01 0.354E+01 0.123E-04 -.556E-04 -.472E-04
-----------------------------------------------------------------------------------------------
-.101E+03 -.640E+02 0.587E+01 0.249E-12 0.171E-12 -.504E-12 0.101E+03 0.640E+02 -.588E+01 -.766E-03 -.273E-03 -.563E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.19590 11.69754 6.16381 -0.036584 0.130828 -0.037020
11.06549 9.46024 8.34435 0.013625 0.005363 0.039544
13.98271 10.31008 5.87743 -2.166406 -2.429609 0.267369
18.52863 12.15611 5.28131 -0.009164 -0.013819 -0.012812
17.56752 10.26659 7.56566 -0.058197 0.017265 -0.015281
18.90382 14.26686 7.58676 -0.027313 0.003779 -0.017230
10.49731 11.16451 7.82417 -0.023582 -0.085576 -0.034726
13.04532 11.91380 6.09756 -0.064457 -0.897474 0.099777
7.33585 11.21915 8.33835 -0.059718 -0.072781 0.019397
6.07089 9.49157 10.46238 -0.015920 0.031844 -0.061237
6.76141 8.30329 7.72508 0.012522 0.057192 -0.011378
17.23606 10.90572 5.84225 1.189739 -0.116875 0.040907
18.35935 13.92559 5.82841 0.171690 0.018697 0.008722
17.06708 8.40797 3.74219 -0.107157 -0.045670 -0.085858
16.13349 5.71999 4.73837 -0.051364 0.023093 0.091198
19.07828 6.33977 4.76543 0.010446 -0.039775 0.027073
10.89170 12.29944 8.96428 0.028422 0.039757 0.023186
8.84737 11.12682 7.72007 0.055994 0.046782 -0.016618
13.43364 12.61398 7.58045 0.037114 0.241439 0.090576
13.43642 12.94099 4.85088 0.089496 0.417626 -0.125650
15.72765 11.61847 5.76107 4.781105 4.798958 -0.365637
17.25911 9.61600 4.83580 0.002588 0.174322 0.057538
16.71376 14.22237 5.65530 -0.131128 -0.012111 -0.003295
19.19506 14.91177 4.78129 -0.050323 -0.035173 0.020541
6.74448 9.65725 8.85057 0.011626 0.013165 0.013521
6.57963 8.73180 6.06992 0.002081 -0.019390 -0.003220
4.55809 10.27255 10.76342 0.001173 -0.011049 0.027848
17.44192 6.84676 4.38700 0.026570 0.001923 -0.012660
20.31145 7.26169 3.99912 -0.001019 0.036109 -0.015317
15.41284 4.85652 3.43624 0.036010 0.003542 -0.039996
10.89545 10.98258 5.37899 0.033825 0.000104 0.019821
10.72695 12.66462 5.90860 -0.033919 -0.004485 0.009348
11.78777 12.66810 8.81993 -0.020056 -0.016739 0.002111
10.80396 8.68883 7.60451 0.007410 0.006676 -0.008437
10.59434 9.18445 9.30016 -0.021354 0.001680 0.003769
12.15572 9.43614 8.49410 -0.013936 -0.000826 -0.028557
15.06536 10.50194 5.82999 -2.982595 -2.377953 0.159798
13.69505 9.82429 4.93232 -0.306333 -0.174093 -0.027208
13.79908 9.59844 6.69476 -0.495213 -0.208979 0.048889
14.35607 12.90617 7.67391 -0.101091 -0.066452 0.091848
14.39559 12.99811 4.68060 -0.467353 -0.008639 -0.294201
7.28339 12.10344 9.54222 0.008074 0.013680 -0.000824
6.46942 11.78216 7.26353 0.004087 0.012261 -0.004231
5.86942 8.02998 10.67655 0.009681 -0.003855 0.003142
7.01710 10.07560 11.45276 0.005160 0.002242 0.010981
8.06074 7.57354 7.81228 -0.002674 -0.009007 -0.007491
5.63421 7.40962 8.12355 -0.004178 0.001185 0.002463
7.38941 9.02040 5.52726 0.000747 0.007160 0.004371
5.73846 9.19507 5.73519 0.007622 0.007246 0.003700
4.53469 11.26428 10.98993 0.006744 -0.007809 -0.006348
3.71663 9.99772 10.26115 0.013802 0.000309 0.002335
19.53114 11.78924 5.56301 -0.008290 0.001744 -0.006533
18.50661 12.17189 4.17617 -0.005023 -0.000988 0.004416
15.79488 12.59949 5.68689 0.719054 0.443715 0.066032
18.53110 9.73518 7.60579 -0.007222 0.020246 -0.019498
16.78485 9.55556 7.87055 -0.011866 0.017946 0.001534
17.59521 11.07683 8.30971 -0.006676 0.007150 0.011550
18.74606 15.32232 7.85941 -0.000623 0.000318 0.001670
19.97162 14.03894 7.72743 -0.004649 -0.004152 -0.005699
18.33453 13.65578 8.30314 0.002821 -0.002405 0.010320
16.40092 15.13965 5.61259 -0.017152 0.052370 -0.003049
19.72984 15.62711 5.15782 0.000230 0.007662 -0.002394
15.63745 8.37029 3.31114 0.023981 0.000202 0.004762
17.94326 8.72971 2.57938 0.011577 0.006884 0.015378
16.73227 4.70665 5.65741 0.002879 -0.005116 -0.012472
15.03118 6.48008 5.38819 -0.005140 0.009224 -0.004181
19.35720 6.46080 6.22808 -0.003583 0.009209 0.000234
19.19183 4.91120 4.34460 0.006032 0.003834 -0.004825
20.70670 8.07957 4.45333 0.012395 -0.002184 0.004174
20.39980 7.32307 2.98853 -0.000767 -0.002768 -0.006019
14.75119 5.32492 2.82126 -0.015940 -0.009450 -0.000066
15.93902 4.14974 2.92759 -0.008358 -0.009526 -0.009872
-----------------------------------------------------------------------------------
total drift: -0.004443 -0.008455 -0.007617
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -380.9401426047 eV
energy without entropy= -380.9779538701 energy(sigma->0) = -380.95274636
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.493 0.013 2.177
2 0.672 1.504 0.017 2.193
3 0.688 1.520 0.018 2.226
4 0.671 1.493 0.013 2.177
5 0.671 1.505 0.017 2.194
6 0.671 1.505 0.017 2.193
7 0.667 0.957 0.332 1.955
8 0.677 0.961 0.315 1.953
9 0.673 0.965 0.275 1.913
10 0.678 0.981 0.236 1.896
11 0.679 0.980 0.237 1.896
12 0.666 0.961 0.333 1.960
13 0.672 0.959 0.317 1.948
14 0.672 0.966 0.277 1.915
15 0.679 0.983 0.236 1.898
16 0.679 0.980 0.239 1.898
17 1.245 2.946 0.011 4.201
18 1.233 2.980 0.004 4.217
19 1.244 2.944 0.010 4.198
20 1.248 2.940 0.011 4.198
21 1.274 2.970 0.013 4.256
22 1.230 2.990 0.004 4.224
23 1.241 2.955 0.010 4.206
24 1.245 2.944 0.010 4.200
25 0.975 2.189 0.006 3.170
26 0.961 2.242 0.014 3.216
27 0.964 2.233 0.014 3.210
28 0.974 2.197 0.006 3.177
29 0.960 2.243 0.014 3.216
30 0.964 2.235 0.014 3.213
31 0.159 0.002 0.000 0.162
32 0.159 0.002 0.000 0.161
33 0.149 0.006 0.000 0.156
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.164
36 0.162 0.002 0.000 0.164
37 0.160 0.005 0.000 0.165
38 0.162 0.002 0.000 0.164
39 0.163 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 0.152 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 0.161
53 0.158 0.002 0.000 0.160
54 0.147 0.006 0.000 0.154
55 0.161 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.163
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.14 55.83 3.04 92.01
total amount of memory used by VASP MPI-rank0 1508457. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7979. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 116.500
User time (sec): 112.990
System time (sec): 3.510
Elapsed time (sec): 116.659
Maximum memory used (kb): 2924988.
Average memory used (kb): N/A
Minor page faults: 233404
Major page faults: 0
Voluntary context switches: 1943