./iterations/neb0_image05_iter2_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 00:07:30
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.357 0.541 0.423- 31 1.10 32 1.11 8 1.86 7 1.88
2 0.369 0.432 0.569- 35 1.10 36 1.10 34 1.10 7 1.87
3 0.461 0.525 0.412- 39 1.10 38 1.10 37 1.10 8 1.87
4 0.585 0.342 0.309- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.521 0.384 0.463- 55 1.10 57 1.10 56 1.10 12 1.87
6 0.508 0.242 0.268- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.338 0.508 0.534- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.412 0.583 0.419- 20 1.66 19 1.68 1 1.86 3 1.87
9 0.232 0.491 0.556- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.177 0.408 0.680- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.228 0.343 0.524- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.581 0.376 0.426- 22 1.65 21 1.66 5 1.87 4 1.88
13 0.569 0.253 0.291- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.647 0.495 0.460- 64 1.49 63 1.49 22 1.65 28 1.74
15 0.638 0.604 0.597- 66 1.49 65 1.49 30 1.73 28 1.75
16 0.608 0.630 0.407- 68 1.49 67 1.50 29 1.72 28 1.76
17 0.341 0.568 0.609- 33 0.98 7 1.65
18 0.285 0.486 0.526- 9 1.64 7 1.65
19 0.413 0.627 0.514- 40 0.97 8 1.68
20 0.412 0.634 0.331- 41 0.97 8 1.66
21 0.609 0.327 0.494- 54 0.98 12 1.66
22 0.603 0.451 0.431- 14 1.65 12 1.65
23 0.585 0.214 0.386- 61 0.97 13 1.68
24 0.599 0.216 0.211- 62 0.97 13 1.67
25 0.213 0.413 0.588- 9 1.75 10 1.75 11 1.76
26 0.230 0.355 0.410- 48 1.02 49 1.02 11 1.72
27 0.129 0.457 0.673- 50 1.02 51 1.02 10 1.73
28 0.631 0.577 0.487- 14 1.74 15 1.75 16 1.76
29 0.619 0.611 0.298- 69 1.02 70 1.02 16 1.72
30 0.691 0.624 0.633- 71 1.02 72 1.02 15 1.73
31 0.356 0.500 0.373- 1 1.10
32 0.332 0.578 0.401- 1 1.11
33 0.365 0.600 0.596- 17 0.98
34 0.366 0.391 0.521- 2 1.10
35 0.357 0.414 0.634- 2 1.10
36 0.405 0.443 0.577- 2 1.10
37 0.493 0.553 0.411- 3 1.10
38 0.460 0.495 0.351- 3 1.10
39 0.462 0.491 0.470- 3 1.10
40 0.439 0.656 0.524- 19 0.97
41 0.441 0.642 0.302- 20 0.97
42 0.227 0.537 0.634- 9 1.49
43 0.207 0.518 0.479- 9 1.49
44 0.164 0.336 0.688- 10 1.49
45 0.200 0.433 0.762- 10 1.49
46 0.274 0.321 0.549- 11 1.49
47 0.195 0.289 0.544- 11 1.49
48 0.256 0.379 0.382- 26 1.02
49 0.201 0.366 0.376- 26 1.02
50 0.129 0.504 0.696- 27 1.02
51 0.106 0.451 0.623- 27 1.02
52 0.566 0.374 0.263- 4 1.10
53 0.621 0.347 0.290- 4 1.10
54 0.608 0.279 0.477- 21 0.98
55 0.502 0.417 0.418- 5 1.10
56 0.520 0.406 0.530- 5 1.10
57 0.505 0.335 0.465- 5 1.10
58 0.499 0.189 0.263- 6 1.10
59 0.499 0.267 0.204- 6 1.10
60 0.488 0.265 0.320- 6 1.10
61 0.587 0.166 0.383- 23 0.97
62 0.586 0.212 0.153- 24 0.97
63 0.669 0.467 0.540- 14 1.49
64 0.679 0.495 0.383- 14 1.49
65 0.610 0.666 0.604- 15 1.49
66 0.622 0.551 0.659- 15 1.49
67 0.558 0.629 0.416- 16 1.50
68 0.624 0.699 0.426- 16 1.49
69 0.602 0.572 0.268- 29 1.02
70 0.650 0.614 0.274- 29 1.02
71 0.712 0.587 0.651- 30 1.02
72 0.708 0.663 0.606- 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)
0.356630160 0.540635520 0.422693160
0.369227540 0.431667330 0.569143450
0.460939380 0.525158220 0.412233350
0.585331690 0.342023640 0.309172650
0.521300710 0.384288200 0.462783670
0.508478540 0.242332800 0.267623460
0.337592160 0.507632000 0.533748840
0.411870350 0.582754360 0.418506900
0.232341890 0.491257830 0.556422150
0.176656370 0.408182590 0.679699140
0.228297480 0.342526160 0.523919190
0.580554330 0.375589810 0.426155160
0.569380480 0.252936750 0.291262760
0.646932870 0.495475880 0.459831500
0.637692400 0.604107810 0.597213420
0.607552080 0.630212060 0.407437030
0.340832740 0.567904910 0.609014580
0.284673170 0.485644660 0.525813320
0.413469260 0.627173470 0.513603730
0.412191820 0.633641020 0.330720890
0.609181770 0.326519710 0.494179350
0.603203570 0.450630340 0.431178440
0.584662560 0.214305830 0.385534930
0.599098790 0.215940750 0.211374820
0.212692710 0.412537330 0.587854870
0.229515800 0.354892130 0.410302730
0.129149700 0.456517500 0.672518430
0.631436780 0.576557870 0.486897680
0.618543380 0.611167850 0.297841990
0.690707110 0.623918720 0.633365530
0.356181600 0.500202520 0.372659370
0.331697550 0.577807540 0.400694230
0.364619670 0.600037660 0.595958350
0.365906580 0.390669170 0.520645260
0.356552750 0.413610380 0.633647200
0.404939460 0.442644440 0.577436700
0.492722530 0.552801050 0.411458000
0.459515460 0.494563040 0.351260270
0.461905110 0.490995380 0.469661030
0.438726740 0.656478890 0.523890700
0.440534150 0.642450520 0.301950330
0.226553980 0.536902450 0.634436540
0.206817630 0.517801230 0.478725180
0.163764590 0.336486440 0.687832520
0.199691990 0.432521030 0.761600300
0.274223010 0.320836850 0.548828680
0.195163170 0.289107780 0.544193800
0.255948940 0.378893520 0.382363400
0.201040630 0.365557510 0.376296170
0.128951810 0.504103330 0.696299870
0.106476220 0.450582230 0.622754400
0.565916130 0.373791560 0.263229540
0.620659000 0.347169160 0.289582610
0.607630330 0.279379580 0.476696500
0.502187890 0.417260570 0.418233800
0.520084830 0.405772020 0.530304600
0.504512840 0.335382370 0.465170090
0.499141770 0.189229440 0.262966850
0.499248050 0.266515230 0.204247280
0.488056060 0.265261460 0.320350540
0.587319080 0.165959050 0.383288200
0.585889490 0.211929300 0.152654130
0.668938670 0.466662470 0.540474090
0.678665320 0.495048260 0.383185660
0.610413340 0.666364730 0.604012350
0.621558810 0.551191950 0.659239400
0.557816850 0.629297730 0.415602410
0.624481640 0.698987690 0.426125610
0.602287190 0.572421760 0.268326950
0.650225000 0.614478750 0.274033070
0.712074970 0.586765340 0.651420770
0.707653560 0.663071880 0.606302460
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)
0.35663016 0.54063552 0.42269316
0.36922754 0.43166733 0.56914345
0.46093938 0.52515822 0.41223335
0.58533169 0.34202364 0.30917265
0.52130071 0.38428820 0.46278367
0.50847854 0.24233280 0.26762346
0.33759216 0.50763200 0.53374884
0.41187035 0.58275436 0.41850690
0.23234189 0.49125783 0.55642215
0.17665637 0.40818259 0.67969914
0.22829748 0.34252616 0.52391919
0.58055433 0.37558981 0.42615516
0.56938048 0.25293675 0.29126276
0.64693287 0.49547588 0.45983150
0.63769240 0.60410781 0.59721342
0.60755208 0.63021206 0.40743703
0.34083274 0.56790491 0.60901458
0.28467317 0.48564466 0.52581332
0.41346926 0.62717347 0.51360373
0.41219182 0.63364102 0.33072089
0.60918177 0.32651971 0.49417935
0.60320357 0.45063034 0.43117844
0.58466256 0.21430583 0.38553493
0.59909879 0.21594075 0.21137482
0.21269271 0.41253733 0.58785487
0.22951580 0.35489213 0.41030273
0.12914970 0.45651750 0.67251843
0.63143678 0.57655787 0.48689768
0.61854338 0.61116785 0.29784199
0.69070711 0.62391872 0.63336553
0.35618160 0.50020252 0.37265937
0.33169755 0.57780754 0.40069423
0.36461967 0.60003766 0.59595835
0.36590658 0.39066917 0.52064526
0.35655275 0.41361038 0.63364720
0.40493946 0.44264444 0.57743670
0.49272253 0.55280105 0.41145800
0.45951546 0.49456304 0.35126027
0.46190511 0.49099538 0.46966103
0.43872674 0.65647889 0.52389070
0.44053415 0.64245052 0.30195033
0.22655398 0.53690245 0.63443654
0.20681763 0.51780123 0.47872518
0.16376459 0.33648644 0.68783252
0.19969199 0.43252103 0.76160030
0.27422301 0.32083685 0.54882868
0.19516317 0.28910778 0.54419380
0.25594894 0.37889352 0.38236340
0.20104063 0.36555751 0.37629617
0.12895181 0.50410333 0.69629987
0.10647622 0.45058223 0.62275440
0.56591613 0.37379156 0.26322954
0.62065900 0.34716916 0.28958261
0.60763033 0.27937958 0.47669650
0.50218789 0.41726057 0.41823380
0.52008483 0.40577202 0.53030460
0.50451284 0.33538237 0.46517009
0.49914177 0.18922944 0.26296685
0.49924805 0.26651523 0.20424728
0.48805606 0.26526146 0.32035054
0.58731908 0.16595905 0.38328820
0.58588949 0.21192930 0.15265413
0.66893867 0.46666247 0.54047409
0.67866532 0.49504826 0.38318566
0.61041334 0.66636473 0.60401235
0.62155881 0.55119195 0.65923940
0.55781685 0.62929773 0.41560241
0.62448164 0.69898769 0.42612561
0.60228719 0.57242176 0.26832695
0.65022500 0.61447875 0.27403307
0.71207497 0.58676534 0.65142077
0.70765356 0.66307188 0.60630246
position of ions in cartesian coordinates (Angst):
10.69890480 10.81271040 6.34039740
11.07682620 8.63334660 8.53715175
13.82818140 10.50316440 6.18350025
17.55995070 6.84047280 4.63758975
15.63902130 7.68576400 6.94175505
15.25435620 4.84665600 4.01435190
10.12776480 10.15264000 8.00623260
12.35611050 11.65508720 6.27760350
6.97025670 9.82515660 8.34633225
5.29969110 8.16365180 10.19548710
6.84892440 6.85052320 7.85878785
17.41662990 7.51179620 6.39232740
17.08141440 5.05873500 4.36894140
19.40798610 9.90951760 6.89747250
19.13077200 12.08215620 8.95820130
18.22656240 12.60424120 6.11155545
10.22498220 11.35809820 9.13521870
8.54019510 9.71289320 7.88719980
12.40407780 12.54346940 7.70405595
12.36575460 12.67282040 4.96081335
18.27545310 6.53039420 7.41269025
18.09610710 9.01260680 6.46767660
17.53987680 4.28611660 5.78302395
17.97296370 4.31881500 3.17062230
6.38078130 8.25074660 8.81782305
6.88547400 7.09784260 6.15454095
3.87449100 9.13035000 10.08777645
18.94310340 11.53115740 7.30346520
18.55630140 12.22335700 4.46762985
20.72121330 12.47837440 9.50048295
10.68544800 10.00405040 5.58989055
9.95092650 11.55615080 6.01041345
10.93859010 12.00075320 8.93937525
10.97719740 7.81338340 7.80967890
10.69658250 8.27220760 9.50470800
12.14818380 8.85288880 8.66155050
14.78167590 11.05602100 6.17187000
13.78546380 9.89126080 5.26890405
13.85715330 9.81990760 7.04491545
13.16180220 13.12957780 7.85836050
13.21602450 12.84901040 4.52925495
6.79661940 10.73804900 9.51654810
6.20452890 10.35602460 7.18087770
4.91293770 6.72972880 10.31748780
5.99075970 8.65042060 11.42400450
8.22669030 6.41673700 8.23243020
5.85489510 5.78215560 8.16290700
7.67846820 7.57787040 5.73545100
6.03121890 7.31115020 5.64444255
3.86855430 10.08206660 10.44449805
3.19428660 9.01164460 9.34131600
16.97748390 7.47583120 3.94844310
18.61977000 6.94338320 4.34373915
18.22890990 5.58759160 7.15044750
15.06563670 8.34521140 6.27350700
15.60254490 8.11544040 7.95456900
15.13538520 6.70764740 6.97755135
14.97425310 3.78458880 3.94450275
14.97744150 5.33030460 3.06370920
14.64168180 5.30522920 4.80525810
17.61957240 3.31918100 5.74932300
17.57668470 4.23858600 2.28981195
20.06816010 9.33324940 8.10711135
20.35995960 9.90096520 5.74778490
18.31240020 13.32729460 9.06018525
18.64676430 11.02383900 9.88859100
16.73450550 12.58595460 6.23403615
18.73444920 13.97975380 6.39188415
18.06861570 11.44843520 4.02490425
19.50675000 12.28957500 4.11049605
21.36224910 11.73530680 9.77131155
21.22960680 13.26143760 9.09453690
--------------------------------------------------------------------------------------------------------
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 1508460. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7982. 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 4245 (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) : 0.1619354E+04 (-0.4228099E+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 = 15065.19532255
-Hartree energ DENC = -20583.25880312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.82936306
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01292107
eigenvalues EBANDS = -932.27466750
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1619.35408824 eV
energy without entropy = 1619.34116717 energy(sigma->0) = 1619.34978122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1319329E+04 (-0.1241294E+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 = 15065.19532255
-Hartree energ DENC = -20583.25880312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.82936306
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04000678
eigenvalues EBANDS = -2251.63064425
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 300.02519721 eV
energy without entropy = 299.98519042 energy(sigma->0) = 300.01186161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.6583321E+03 (-0.6547759E+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 = 15065.19532255
-Hartree energ DENC = -20583.25880312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.82936306
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01620289
eigenvalues EBANDS = -2909.93889855
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -358.30686099 eV
energy without entropy = -358.32306387 energy(sigma->0) = -358.31226195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7498940E+02 (-0.7471161E+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 = 15065.19532255
-Hartree energ DENC = -20583.25880312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.82936306
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03027477
eigenvalues EBANDS = -2984.94237107
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.29626163 eV
energy without entropy = -433.32653640 energy(sigma->0) = -433.30635322
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.1667784E+01 (-0.1665090E+01)
number of electron 183.9999950 magnetization
augmentation part 8.2908643 magnetization
Broyden mixing:
rms(total) = 0.42630E+01 rms(broyden)= 0.42605E+01
rms(prec ) = 0.44230E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15065.19532255
-Hartree energ DENC = -20583.25880312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.82936306
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03047328
eigenvalues EBANDS = -2986.61035380
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.96404584 eV
energy without entropy = -434.99451912 energy(sigma->0) = -434.97420360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.4596152E+02 (-0.1497409E+02)
number of electron 183.9999955 magnetization
augmentation part 6.3953216 magnetization
Broyden mixing:
rms(total) = 0.20835E+01 rms(broyden)= 0.20827E+01
rms(prec ) = 0.21214E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1500
1.1500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15065.19532255
-Hartree energ DENC = -21009.30286618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.14337921
PAW double counting = 10124.79099202 -9979.30368287
entropy T*S EENTRO = 0.03898018
eigenvalues EBANDS = -2534.80635238
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.00252186 eV
energy without entropy = -389.04150205 energy(sigma->0) = -389.01551526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3494329E+01 (-0.1250010E+01)
number of electron 183.9999954 magnetization
augmentation part 6.1015315 magnetization
Broyden mixing:
rms(total) = 0.10400E+01 rms(broyden)= 0.10398E+01
rms(prec ) = 0.10649E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2899
1.2899 1.2899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15065.19532255
-Hartree energ DENC = -21149.10266321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.34642792
PAW double counting = 15033.72579870 -14888.95642810
entropy T*S EENTRO = 0.03860171
eigenvalues EBANDS = -2398.99695797
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.50819280 eV
energy without entropy = -385.54679452 energy(sigma->0) = -385.52106004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1428268E+01 (-0.2240080E+00)
number of electron 183.9999954 magnetization
augmentation part 6.1970820 magnetization
Broyden mixing:
rms(total) = 0.42607E+00 rms(broyden)= 0.42601E+00
rms(prec ) = 0.44490E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4756
2.2734 1.0767 1.0767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15065.19532255
-Hartree energ DENC = -21220.28942564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.33754622
PAW double counting = 17265.17165441 -17120.61481869
entropy T*S EENTRO = 0.01959104
eigenvalues EBANDS = -2330.14150008
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.07992459 eV
energy without entropy = -384.09951564 energy(sigma->0) = -384.08645494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5694979E+00 (-0.7386430E-01)
number of electron 183.9999954 magnetization
augmentation part 6.1669870 magnetization
Broyden mixing:
rms(total) = 0.10312E+00 rms(broyden)= 0.10298E+00
rms(prec ) = 0.12178E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3404
2.3102 1.0924 0.9794 0.9794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15065.19532255
-Hartree energ DENC = -21300.57103318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.51957169
PAW double counting = 18930.88964562 -18786.63427541
entropy T*S EENTRO = 0.03268207
eigenvalues EBANDS = -2253.18404562
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51042669 eV
energy without entropy = -383.54310876 energy(sigma->0) = -383.52132071
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5775805E-01 (-0.1160741E-01)
number of electron 183.9999954 magnetization
augmentation part 6.1561472 magnetization
Broyden mixing:
rms(total) = 0.73323E-01 rms(broyden)= 0.73280E-01
rms(prec ) = 0.89172E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2954
2.2540 1.3667 1.0243 1.0243 0.8078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15065.19532255
-Hartree energ DENC = -21318.76519354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.04951745
PAW double counting = 19011.42824336 -18867.13963337
entropy T*S EENTRO = 0.03928514
eigenvalues EBANDS = -2235.50191581
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45266863 eV
energy without entropy = -383.49195377 energy(sigma->0) = -383.46576368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.1978079E-01 (-0.4801565E-02)
number of electron 183.9999954 magnetization
augmentation part 6.1545067 magnetization
Broyden mixing:
rms(total) = 0.63128E-01 rms(broyden)= 0.63007E-01
rms(prec ) = 0.78863E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2731
2.0330 2.0330 1.0736 1.0736 0.7128 0.7128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15065.19532255
-Hartree energ DENC = -21332.28826614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.29564392
PAW double counting = 18994.19039283 -18849.83827984
entropy T*S EENTRO = 0.03777475
eigenvalues EBANDS = -2222.26718152
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43288785 eV
energy without entropy = -383.47066260 energy(sigma->0) = -383.44547943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.1065346E-01 (-0.1632689E-01)
number of electron 183.9999954 magnetization
augmentation part 6.1546821 magnetization
Broyden mixing:
rms(total) = 0.44308E-01 rms(broyden)= 0.44098E-01
rms(prec ) = 0.56927E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2947
2.3426 2.3426 1.1207 1.1207 0.9360 0.6788 0.5212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15065.19532255
-Hartree energ DENC = -21344.88265156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.52587957
PAW double counting = 18979.73125779 -18835.33508402
entropy T*S EENTRO = 0.03751440
eigenvalues EBANDS = -2209.93617873
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42223439 eV
energy without entropy = -383.45974879 energy(sigma->0) = -383.43473919
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.1039607E-01 (-0.2140868E-02)
number of electron 183.9999954 magnetization
augmentation part 6.1531738 magnetization
Broyden mixing:
rms(total) = 0.40170E-01 rms(broyden)= 0.40113E-01
rms(prec ) = 0.49686E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2860
2.6050 2.6050 1.1198 1.1198 1.0279 0.6379 0.6379 0.5347
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15065.19532255
-Hartree energ DENC = -21360.95480820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.83386558
PAW double counting = 18982.86156215 -18838.42867990
entropy T*S EENTRO = 0.04060863
eigenvalues EBANDS = -2194.20141473
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41183832 eV
energy without entropy = -383.45244695 energy(sigma->0) = -383.42537453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.3250218E-02 (-0.3228065E-02)
number of electron 183.9999954 magnetization
augmentation part 6.1512081 magnetization
Broyden mixing:
rms(total) = 0.27776E-01 rms(broyden)= 0.27621E-01
rms(prec ) = 0.34859E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2754
2.9184 2.6077 1.1196 1.1196 1.0492 1.0492 0.6177 0.6177 0.3795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15065.19532255
-Hartree energ DENC = -21370.85908520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.98279285
PAW double counting = 18965.86598967 -18821.41130753
entropy T*S EENTRO = 0.03800540
eigenvalues EBANDS = -2184.46201144
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40858810 eV
energy without entropy = -383.44659350 energy(sigma->0) = -383.42125657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.5821486E-02 (-0.1317341E-02)
number of electron 183.9999954 magnetization
augmentation part 6.1491829 magnetization
Broyden mixing:
rms(total) = 0.20598E-01 rms(broyden)= 0.20530E-01
rms(prec ) = 0.26086E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2736
3.3166 2.5106 1.1624 1.1624 1.0520 1.0520 0.9118 0.5934 0.5934 0.3814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15065.19532255
-Hartree energ DENC = -21378.39945634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.07439294
PAW double counting = 18949.84246245 -18805.38076875
entropy T*S EENTRO = 0.03774239
eigenvalues EBANDS = -2177.02581044
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41440959 eV
energy without entropy = -383.45215198 energy(sigma->0) = -383.42699039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.8175773E-02 (-0.2698251E-03)
number of electron 183.9999954 magnetization
augmentation part 6.1489317 magnetization
Broyden mixing:
rms(total) = 0.97595E-02 rms(broyden)= 0.97163E-02
rms(prec ) = 0.14776E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4006
3.8500 2.4894 2.1310 1.0792 1.0792 1.1374 1.1374 0.9235 0.6013 0.6013
0.3772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15065.19532255
-Hartree energ DENC = -21385.00733413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13973632
PAW double counting = 18940.41623317 -18795.94769866
entropy T*S EENTRO = 0.03861055
eigenvalues EBANDS = -2170.49916076
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42258536 eV
energy without entropy = -383.46119592 energy(sigma->0) = -383.43545555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) :-0.1702215E-01 (-0.4137069E-03)
number of electron 183.9999954 magnetization
augmentation part 6.1482941 magnetization
Broyden mixing:
rms(total) = 0.95115E-02 rms(broyden)= 0.94878E-02
rms(prec ) = 0.11763E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4403
4.7464 2.4287 2.4287 1.0354 1.0354 1.0776 1.0776 0.9432 0.9432 0.5956
0.5956 0.3760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15065.19532255
-Hartree energ DENC = -21394.09227198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19839750
PAW double counting = 18930.10532051 -18785.63523770
entropy T*S EENTRO = 0.03806806
eigenvalues EBANDS = -2161.49091205
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43960751 eV
energy without entropy = -383.47767557 energy(sigma->0) = -383.45229687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.4677696E-02 (-0.1243629E-03)
number of electron 183.9999954 magnetization
augmentation part 6.1487440 magnetization
Broyden mixing:
rms(total) = 0.74355E-02 rms(broyden)= 0.74001E-02
rms(prec ) = 0.88696E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4424
5.1147 2.4657 2.4657 1.1267 1.1267 1.1294 1.0140 1.0140 0.8636 0.8636
0.5951 0.5951 0.3763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15065.19532255
-Hartree energ DENC = -21396.89382581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21455228
PAW double counting = 18926.75944390 -18782.28667291
entropy T*S EENTRO = 0.03883128
eigenvalues EBANDS = -2158.71364209
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44428521 eV
energy without entropy = -383.48311649 energy(sigma->0) = -383.45722897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.7360578E-02 (-0.4357873E-04)
number of electron 183.9999954 magnetization
augmentation part 6.1486015 magnetization
Broyden mixing:
rms(total) = 0.46347E-02 rms(broyden)= 0.46137E-02
rms(prec ) = 0.58198E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6038
6.1099 3.1755 2.4826 2.0717 1.2731 1.0892 1.0110 1.0110 0.9565 0.9565
0.5949 0.5949 0.7501 0.3761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15065.19532255
-Hartree energ DENC = -21398.46110903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21067778
PAW double counting = 18930.77644841 -18786.30313693
entropy T*S EENTRO = 0.03828997
eigenvalues EBANDS = -2157.14984414
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45164579 eV
energy without entropy = -383.48993576 energy(sigma->0) = -383.46440911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1011653E-01 (-0.8979199E-04)
number of electron 183.9999954 magnetization
augmentation part 6.1485227 magnetization
Broyden mixing:
rms(total) = 0.31468E-02 rms(broyden)= 0.31330E-02
rms(prec ) = 0.35675E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5754
6.7352 3.1402 2.3498 1.9753 1.2034 1.2034 0.9592 0.9592 1.0010 1.0010
0.5957 0.5957 0.7675 0.7675 0.3762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15065.19532255
-Hartree energ DENC = -21400.22966395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19994905
PAW double counting = 18939.48803224 -18795.01439937
entropy T*S EENTRO = 0.03862237
eigenvalues EBANDS = -2155.38133080
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46176232 eV
energy without entropy = -383.50038469 energy(sigma->0) = -383.47463644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.6116645E-03 (-0.6482940E-05)
number of electron 183.9999954 magnetization
augmentation part 6.1484220 magnetization
Broyden mixing:
rms(total) = 0.28279E-02 rms(broyden)= 0.28208E-02
rms(prec ) = 0.32492E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5941
7.0306 3.3185 2.2145 2.2145 1.1876 1.1876 1.1471 1.1471 1.0388 1.0388
0.8841 0.8841 0.5958 0.5958 0.6441 0.3762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15065.19532255
-Hartree energ DENC = -21400.47399800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19986448
PAW double counting = 18937.05284497 -18792.57871724
entropy T*S EENTRO = 0.03838031
eigenvalues EBANDS = -2155.13777665
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46237399 eV
energy without entropy = -383.50075429 energy(sigma->0) = -383.47516742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2625353E-02 (-0.1646405E-04)
number of electron 183.9999954 magnetization
augmentation part 6.1484677 magnetization
Broyden mixing:
rms(total) = 0.19385E-02 rms(broyden)= 0.19258E-02
rms(prec ) = 0.22711E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6156
7.3487 3.6735 2.2559 2.2559 1.3812 1.3812 1.1026 1.1026 1.0105 1.0105
0.9648 0.9648 0.8511 0.5956 0.5956 0.3761 0.5941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15065.19532255
-Hartree energ DENC = -21400.62567945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19429557
PAW double counting = 18936.56936155 -18792.09493968
entropy T*S EENTRO = 0.03862426
eigenvalues EBANDS = -2154.98368973
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46499934 eV
energy without entropy = -383.50362360 energy(sigma->0) = -383.47787409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1360724E-02 (-0.5854502E-05)
number of electron 183.9999954 magnetization
augmentation part 6.1484339 magnetization
Broyden mixing:
rms(total) = 0.18187E-02 rms(broyden)= 0.18180E-02
rms(prec ) = 0.20726E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6870
7.9343 4.1818 2.4880 2.4880 1.4346 1.4346 1.1751 1.1751 1.0846 1.0846
0.9038 0.9038 1.0008 0.8818 0.5958 0.5958 0.3761 0.6272
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15065.19532255
-Hartree energ DENC = -21400.74883058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19272706
PAW double counting = 18937.23031946 -18792.75604984
entropy T*S EENTRO = 0.03861188
eigenvalues EBANDS = -2154.86016619
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46636006 eV
energy without entropy = -383.50497195 energy(sigma->0) = -383.47923069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) :-0.1009656E-02 (-0.5122924E-05)
number of electron 183.9999954 magnetization
augmentation part 6.1484181 magnetization
Broyden mixing:
rms(total) = 0.47193E-03 rms(broyden)= 0.46031E-03
rms(prec ) = 0.58274E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6939
8.1791 4.6318 2.5300 2.5300 1.2304 1.2304 1.3404 1.3404 1.2716 1.0652
1.0652 0.9359 0.9359 0.5958 0.5958 0.8559 0.8559 0.3761 0.6183
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15065.19532255
-Hartree energ DENC = -21400.81000396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19097836
PAW double counting = 18937.19869942 -18792.72418368
entropy T*S EENTRO = 0.03850384
eigenvalues EBANDS = -2154.79839183
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46736972 eV
energy without entropy = -383.50587356 energy(sigma->0) = -383.48020433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.2920055E-03 (-0.9010505E-06)
number of electron 183.9999954 magnetization
augmentation part 6.1483857 magnetization
Broyden mixing:
rms(total) = 0.35343E-03 rms(broyden)= 0.35288E-03
rms(prec ) = 0.44790E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7258
8.3929 4.9626 2.6192 2.6192 1.2322 1.2322 1.4461 1.4461 1.4032 1.1505
1.1505 0.5958 0.5958 0.9424 0.9424 0.9662 0.9662 0.8481 0.3761 0.6277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15065.19532255
-Hartree energ DENC = -21400.83367617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19115030
PAW double counting = 18937.32080319 -18792.84646247
entropy T*S EENTRO = 0.03851070
eigenvalues EBANDS = -2154.77501543
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46766172 eV
energy without entropy = -383.50617243 energy(sigma->0) = -383.48049862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.2718283E-03 (-0.1024382E-05)
number of electron 183.9999954 magnetization
augmentation part 6.1483710 magnetization
Broyden mixing:
rms(total) = 0.18784E-03 rms(broyden)= 0.18698E-03
rms(prec ) = 0.24872E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7547
8.6122 5.3055 3.0310 2.5178 2.0482 1.3154 1.3154 1.4399 1.2012 1.2012
0.3761 0.5958 0.5958 0.9789 0.9789 0.9843 0.9843 1.0033 0.8683 0.8683
0.6263
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15065.19532255
-Hartree energ DENC = -21400.84183628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19102460
PAW double counting = 18936.66348301 -18792.18921668
entropy T*S EENTRO = 0.03850595
eigenvalues EBANDS = -2154.76692230
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46793355 eV
energy without entropy = -383.50643950 energy(sigma->0) = -383.48076887
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1120902E-03 (-0.4424614E-06)
number of electron 183.9999954 magnetization
augmentation part 6.1483726 magnetization
Broyden mixing:
rms(total) = 0.19956E-03 rms(broyden)= 0.19952E-03
rms(prec ) = 0.23142E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7598
8.6382 5.4537 3.1107 2.6229 1.8481 1.8481 1.2111 1.2111 1.3050 1.3050
0.3761 0.5958 0.5958 1.0728 1.0728 0.9191 0.9191 1.0797 1.0797 0.9625
0.8627 0.6266
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15065.19532255
-Hartree energ DENC = -21400.84770039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19113155
PAW double counting = 18936.39926077 -18791.92497016
entropy T*S EENTRO = 0.03850844
eigenvalues EBANDS = -2154.76130400
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46804564 eV
energy without entropy = -383.50655408 energy(sigma->0) = -383.48088179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.5990712E-04 (-0.2145204E-06)
number of electron 183.9999954 magnetization
augmentation part 6.1483685 magnetization
Broyden mixing:
rms(total) = 0.95292E-04 rms(broyden)= 0.95199E-04
rms(prec ) = 0.11929E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7950
8.7934 5.8350 3.5980 2.4596 2.4596 1.6199 1.6199 1.3141 1.3141 1.1497
1.1497 0.5958 0.5958 0.3761 1.1731 1.0265 1.0265 0.9477 0.9477 0.8871
0.8871 0.8815 0.6265
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15065.19532255
-Hartree energ DENC = -21400.84685804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19113315
PAW double counting = 18936.45642633 -18791.98212556
entropy T*S EENTRO = 0.03850451
eigenvalues EBANDS = -2154.76221408
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46810555 eV
energy without entropy = -383.50661006 energy(sigma->0) = -383.48094039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.2775393E-04 (-0.1883629E-06)
number of electron 183.9999954 magnetization
augmentation part 6.1483712 magnetization
Broyden mixing:
rms(total) = 0.17169E-03 rms(broyden)= 0.17126E-03
rms(prec ) = 0.18793E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7681
8.8094 5.8990 3.6022 2.5178 2.5178 1.5572 1.5572 1.1861 1.1861 1.1445
1.1445 1.2153 1.2153 0.3761 0.5958 0.5958 1.0808 0.9500 0.9500 0.9582
0.9582 0.9463 0.8444 0.6264
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15065.19532255
-Hartree energ DENC = -21400.84762830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19119875
PAW double counting = 18936.55190321 -18792.07760145
entropy T*S EENTRO = 0.03849318
eigenvalues EBANDS = -2154.76152684
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46813330 eV
energy without entropy = -383.50662648 energy(sigma->0) = -383.48096436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.9608299E-05 (-0.4947569E-07)
number of electron 183.9999954 magnetization
augmentation part 6.1483712 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15065.19532255
-Hartree energ DENC = -21400.84457545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19109282
PAW double counting = 18936.57701290 -18792.10272608
entropy T*S EENTRO = 0.03850250
eigenvalues EBANDS = -2154.76447776
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46814291 eV
energy without entropy = -383.50664542 energy(sigma->0) = -383.48097708
--------------------------------------------------------------------------------------------------------
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 -57.6043 2 -57.5274 3 -57.9242 4 -57.7171 5 -57.6025
6 -58.0443 7 -93.1705 8 -93.4692 9 -93.2742 10 -92.9885
11 -92.9426 12 -93.2528 13 -93.6114 14 -93.3126 15 -93.0418
16 -93.2121 17 -79.4755 18 -79.9056 19 -80.4014 20 -80.1529
21 -79.5650 22 -79.9496 23 -80.5235 24 -80.3004 25 -72.1494
26 -72.3330 27 -72.4757 28 -72.1790 29 -72.7139 30 -72.3674
31 -41.7107 32 -41.6263 33 -43.5303 34 -41.3400 35 -41.2858
36 -41.3702 37 -41.7324 38 -41.7927 39 -41.7082 40 -44.7478
41 -44.5788 42 -40.0329 43 -39.9333 44 -39.9959 45 -39.9882
46 -39.9005 47 -39.9764 48 -43.0468 49 -43.0614 50 -43.1737
51 -43.1892 52 -41.8465 53 -41.7475 54 -43.6400 55 -41.4639
56 -41.4189 57 -41.4672 58 -41.8265 59 -41.8789 60 -41.8120
61 -44.8330 62 -44.7344 63 -40.0730 64 -40.0418 65 -40.1117
66 -40.0877 67 -40.1718 68 -40.1827 69 -43.4131 70 -43.3869
71 -43.0879 72 -43.1027
E-fermi : -5.3243 XC(G=0): -1.0375 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0832 2.00000
2 -24.9122 2.00000
3 -24.5185 2.00000
4 -24.4070 2.00000
5 -24.2769 2.00000
6 -24.2015 2.00000
7 -23.7477 2.00000
8 -23.6786 2.00000
9 -20.8971 2.00000
10 -20.6617 2.00000
11 -20.5296 2.00000
12 -20.4767 2.00000
13 -19.8192 2.00000
14 -19.7098 2.00000
15 -17.3485 2.00000
16 -17.2487 2.00000
17 -16.8691 2.00000
18 -16.7363 2.00000
19 -16.4409 2.00000
20 -16.3364 2.00000
21 -13.7643 2.00000
22 -13.7268 2.00000
23 -13.4791 2.00000
24 -13.3279 2.00000
25 -13.0460 2.00000
26 -12.9530 2.00000
27 -12.5530 2.00000
28 -12.4248 2.00000
29 -12.4084 2.00000
30 -12.3221 2.00000
31 -11.8451 2.00000
32 -11.7928 2.00000
33 -11.7473 2.00000
34 -11.5902 2.00000
35 -11.5046 2.00000
36 -11.4551 2.00000
37 -10.7432 2.00000
38 -10.6242 2.00000
39 -10.3350 2.00000
40 -10.2823 2.00000
41 -10.0749 2.00000
42 -10.0047 2.00000
43 -9.8983 2.00000
44 -9.8235 2.00000
45 -9.8170 2.00000
46 -9.7837 2.00000
47 -9.7272 2.00000
48 -9.6675 2.00000
49 -9.5477 2.00000
50 -9.5064 2.00000
51 -9.3860 2.00000
52 -9.3433 2.00000
53 -9.2507 2.00000
54 -9.1756 2.00000
55 -9.1563 2.00000
56 -9.1046 2.00000
57 -8.8581 2.00000
58 -8.8023 2.00000
59 -8.7710 2.00000
60 -8.6952 2.00000
61 -8.6511 2.00000
62 -8.4724 2.00000
63 -8.3398 2.00000
64 -8.2491 2.00000
65 -8.2390 2.00000
66 -8.1397 2.00000
67 -8.0444 2.00000
68 -8.0122 2.00000
69 -7.8672 2.00000
70 -7.7973 2.00000
71 -7.7527 2.00000
72 -7.5502 2.00000
73 -7.4987 2.00000
74 -7.4160 2.00000
75 -7.3320 2.00000
76 -7.2398 2.00000
77 -7.2072 2.00000
78 -7.1444 2.00000
79 -7.0706 2.00000
80 -7.0088 2.00000
81 -6.8862 2.00000
82 -6.8494 2.00000
83 -6.7283 2.00000
84 -6.6514 2.00000
85 -6.2943 2.00000
86 -6.2407 2.00000
87 -6.0489 2.00000
88 -6.0251 2.00001
89 -5.8833 2.00056
90 -5.5513 2.06812
91 -5.5084 2.02969
92 -5.4593 1.90162
93 -0.9538 -0.00000
94 -0.7215 -0.00000
95 -0.5763 -0.00000
96 -0.4595 -0.00000
97 -0.2850 -0.00000
98 -0.2809 -0.00000
99 -0.1202 -0.00000
100 -0.0387 -0.00000
101 0.0293 0.00000
102 0.1805 0.00000
103 0.2106 0.00000
104 0.2372 0.00000
105 0.2925 0.00000
106 0.3456 0.00000
107 0.4089 0.00000
108 0.4275 0.00000
109 0.4751 0.00000
110 0.4919 0.00000
111 0.5340 0.00000
112 0.5721 0.00000
113 0.6169 0.00000
114 0.6597 0.00000
115 0.7120 0.00000
116 0.7134 0.00000
117 0.7449 0.00000
118 0.7702 0.00000
119 0.8179 0.00000
120 0.8390 0.00000
121 0.8556 0.00000
122 0.8835 0.00000
123 0.9128 0.00000
124 0.9267 0.00000
125 0.9890 0.00000
126 1.0131 0.00000
127 1.0525 0.00000
128 1.0701 0.00000
129 1.0935 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
10.181 13.538 0.000 -0.003 -0.001 -0.000 0.010 0.004
13.538 18.002 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.317 -0.002 0.003 8.447 0.005 -0.005
-0.003 -0.004 -0.002 -4.313 -0.001 0.005 8.440 0.002
-0.001 -0.002 0.003 -0.001 -4.313 -0.005 0.002 8.441
-0.000 -0.001 8.447 0.005 -0.005 -18.665 -0.009 0.010
0.010 0.014 0.005 8.440 0.002 -0.009 -18.651 -0.004
0.004 0.006 -0.005 0.002 8.441 0.010 -0.004 -18.652
total augmentation occupancy for first ion, spin component: 1
7.263 -3.078 0.017 -0.193 -0.116 0.002 -0.030 -0.018
-3.078 1.331 -0.012 0.156 0.085 -0.001 0.017 0.010
0.017 -0.012 1.593 -0.006 0.003 0.136 0.005 -0.006
-0.193 0.156 -0.006 1.599 -0.007 0.005 0.128 0.002
-0.116 0.085 0.003 -0.007 1.593 -0.006 0.002 0.128
0.002 -0.001 0.136 0.005 -0.006 0.012 0.001 -0.001
-0.030 0.017 0.005 0.128 0.002 0.001 0.011 0.000
-0.018 0.010 -0.006 0.002 0.128 -0.001 0.000 0.011
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 3079.64441 5607.84391 6377.69464 1061.92609 1075.63828 -933.70202
Hartree 5152.00025 7632.17413 8616.66254 838.36988 911.74066 -889.44946
E(xc) -724.07811 -723.57735 -724.13967 0.66592 0.39500 0.01502
Local -10212.58402-15202.15898-16999.02861 -1857.84546 -1974.28523 1835.58905
n-local -63.61473 -63.62651 -66.24325 0.25215 0.59883 1.03622
augment 10.07958 9.30403 11.91992 -2.13356 -0.59470 -0.49498
Kinetic 2734.49552 2716.71487 2758.92588 -41.59697 -13.27044 -12.88950
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.2943404 -10.5631702 -11.4457935 -0.3619507 0.2223998 0.1043188
in kB -2.0106151 -1.8804524 -2.0375768 -0.0644344 0.0395915 0.0185708
external PRESSURE = -1.9762148 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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-.897E+02 -.246E+02 0.530E+02 0.964E+02 0.252E+02 -.556E+02 -.670E+01 -.555E+00 0.258E+01 -.834E-04 -.470E-05 0.113E-04
-.785E+02 0.415E+02 -.381E+02 0.830E+02 -.467E+02 0.401E+02 -.449E+01 0.521E+01 -.202E+01 0.380E-04 -.114E-03 0.711E-05
-.674E+02 -.729E+02 0.136E+02 0.709E+02 0.784E+02 -.163E+02 -.356E+01 -.556E+01 0.276E+01 0.189E-04 0.578E-04 -.710E-04
-----------------------------------------------------------------------------------------------
-.432E+02 0.224E+02 0.919E+02 0.568E-13 -.568E-13 0.433E-12 0.432E+02 -.224E+02 -.919E+02 -.208E-02 -.609E-03 0.147E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.69890 10.81271 6.34040 0.009539 0.004939 0.003711
11.07683 8.63335 8.53715 0.008306 0.000490 0.002606
13.82818 10.50316 6.18350 -0.088220 0.118185 0.016309
17.55995 6.84047 4.63759 0.003363 0.011133 0.006163
15.63902 7.68576 6.94176 0.049921 -0.075190 -0.044302
15.25436 4.84666 4.01435 0.004052 0.006256 0.000819
10.12776 10.15264 8.00623 -0.032699 -0.013169 -0.000876
12.35611 11.65509 6.27760 -0.034295 0.042683 -0.013305
6.97026 9.82516 8.34633 -0.033321 -0.014876 0.005902
5.29969 8.16365 10.19549 0.004196 0.012454 -0.004189
6.84892 6.85052 7.85879 -0.004003 0.009203 -0.010799
17.41663 7.51180 6.39233 -0.025994 -0.052022 0.024039
17.08141 5.05874 4.36894 -0.005106 0.002163 -0.001676
19.40799 9.90952 6.89747 0.014907 -0.023421 0.025388
19.13077 12.08216 8.95820 0.215876 0.072710 0.106476
18.22656 12.60424 6.11156 -0.022758 -0.002831 0.240555
10.22498 11.35810 9.13522 0.006210 -0.000035 -0.002042
8.54020 9.71289 7.88720 0.022693 0.011072 -0.004393
12.40408 12.54347 7.70406 0.006649 -0.013684 -0.001866
12.36575 12.67282 4.96081 -0.005719 0.007331 -0.004505
18.27545 6.53039 7.41269 0.012034 0.003922 -0.005185
18.09611 9.01261 6.46768 0.011514 0.036354 -0.009774
17.53988 4.28612 5.78302 0.003233 0.003971 -0.002843
17.97296 4.31882 3.17062 0.004893 0.001014 0.004473
6.38078 8.25075 8.81782 0.005660 -0.001585 0.000650
6.88547 7.09784 6.15454 -0.001359 0.006100 0.000267
3.87449 9.13035 10.08778 -0.002756 0.005329 0.007070
18.94310 11.53116 7.30347 -0.067043 -0.004919 -0.164393
18.55630 12.22336 4.46763 0.038712 -0.045658 -0.052804
20.72121 12.47837 9.50048 -0.081925 -0.019748 0.001474
10.68545 10.00405 5.58989 -0.000618 -0.001884 0.000763
9.95093 11.55615 6.01041 0.001062 -0.006352 0.001788
10.93859 12.00075 8.93938 -0.000113 0.002327 0.000616
10.97720 7.81338 7.80968 -0.001589 -0.002207 0.001444
10.69658 8.27221 9.50471 0.000200 -0.002022 0.000679
12.14818 8.85289 8.66155 0.000731 -0.003106 0.000233
14.78168 11.05602 6.17187 -0.006194 0.001611 0.009996
13.78546 9.89126 5.26890 -0.025729 0.019317 -0.001506
13.85715 9.81991 7.04492 -0.053149 0.094477 -0.029106
13.16180 13.12958 7.85836 -0.003184 0.003081 -0.001456
13.21602 12.84901 4.52925 0.000646 0.005303 0.002775
6.79662 10.73805 9.51655 0.003292 0.002044 -0.002430
6.20453 10.35602 7.18088 0.002532 0.004003 -0.004484
4.91294 6.72973 10.31749 0.002704 -0.003922 0.003518
5.99076 8.65042 11.42400 0.002399 0.002528 0.003045
8.22669 6.41674 8.23243 0.000823 -0.002733 -0.002707
5.85490 5.78216 8.16291 0.000595 -0.000881 0.002176
7.67847 7.57787 5.73545 -0.001501 -0.000021 0.001208
6.03122 7.31115 5.64444 -0.000261 0.001625 0.002807
3.86855 10.08207 10.44450 0.003917 0.002412 -0.000361
3.19429 9.01164 9.34132 0.001586 -0.002993 0.000492
16.97748 7.47583 3.94844 -0.001071 -0.000591 -0.004767
18.61977 6.94338 4.34374 -0.000046 -0.001703 -0.000681
18.22891 5.58759 7.15045 0.000451 0.003956 -0.000871
15.06564 8.34521 6.27351 0.118343 -0.145795 0.043723
15.60254 8.11544 7.95457 0.002086 -0.003069 -0.000282
15.13539 6.70765 6.97755 0.012617 -0.018696 0.004727
14.97425 3.78459 3.94450 0.003880 -0.002686 0.003230
14.97744 5.33030 3.06371 -0.001984 -0.006179 0.004453
14.64168 5.30523 4.80526 0.002290 -0.007361 0.003354
17.61957 3.31918 5.74932 0.007330 0.000012 -0.001196
17.57668 4.23859 2.28981 0.000195 -0.000474 -0.004015
20.06816 9.33325 8.10711 -0.002046 0.004167 -0.009061
20.35996 9.90097 5.74778 -0.007333 0.006377 -0.005783
18.31240 13.32729 9.06019 -0.022328 -0.005636 -0.015707
18.64676 11.02384 9.88859 -0.018020 -0.011452 -0.023516
16.73451 12.58595 6.23404 -0.000786 0.004813 -0.020849
18.73445 13.97975 6.39188 -0.001448 -0.003291 -0.033026
18.06862 11.44844 4.02490 -0.021952 -0.012836 -0.029429
19.50675 12.28958 4.11050 0.020534 0.002861 -0.020261
21.36225 11.73531 9.77131 -0.019942 0.021528 -0.013835
21.22961 13.26144 9.09454 -0.015482 -0.024727 0.011354
-----------------------------------------------------------------------------------
total drift: 0.010559 0.045312 -0.008075
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4681429120 eV
energy without entropy= -383.5066454169 energy(sigma->0) = -383.48097708
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.494 0.013 2.178
2 0.672 1.505 0.017 2.194
3 0.672 1.505 0.017 2.195
4 0.672 1.491 0.013 2.176
5 0.673 1.506 0.017 2.196
6 0.672 1.504 0.017 2.192
7 0.667 0.959 0.334 1.960
8 0.672 0.960 0.317 1.948
9 0.674 0.965 0.272 1.912
10 0.678 0.982 0.237 1.898
11 0.679 0.981 0.235 1.895
12 0.667 0.959 0.335 1.961
13 0.672 0.958 0.318 1.948
14 0.674 0.967 0.273 1.913
15 0.678 0.981 0.237 1.896
16 0.679 0.979 0.238 1.896
17 1.245 2.947 0.011 4.202
18 1.233 2.980 0.004 4.217
19 1.243 2.949 0.010 4.201
20 1.246 2.943 0.011 4.199
21 1.245 2.947 0.011 4.202
22 1.235 2.974 0.005 4.214
23 1.242 2.951 0.010 4.203
24 1.245 2.944 0.010 4.199
25 0.976 2.190 0.006 3.171
26 0.963 2.237 0.014 3.214
27 0.962 2.238 0.014 3.213
28 0.974 2.198 0.006 3.178
29 0.964 2.236 0.014 3.214
30 0.963 2.235 0.014 3.211
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
33 0.149 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.163
38 0.162 0.002 0.000 0.164
39 0.161 0.002 0.000 0.164
40 0.154 0.006 0.000 0.161
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.160 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.149 0.006 0.000 0.155
55 0.162 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 0.164
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 0.161 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 33.10 55.77 3.04 91.91
total amount of memory used by VASP MPI-rank0 1508460. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7982. 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): 297.916
User time (sec): 293.817
System time (sec): 4.099
Elapsed time (sec): 298.085
Maximum memory used (kb): 2857660.
Average memory used (kb): N/A
Minor page faults: 232139
Major page faults: 0
Voluntary context switches: 3618