./iterations/neb0_image04_iter25_OUTCAR.out output for 43: 3.6A-->1.6A 715(amd-3) Si-CH2H...H2HC-Si two dimer closed (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 02:10:29
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 0.355 0.545 0.422- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.367 0.436 0.569- 35 1.10 34 1.10 36 1.10 7 1.87
3 0.459 0.530 0.412- 39 1.10 38 1.10 37 1.10 8 1.87
4 0.587 0.337 0.309- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.523 0.379 0.463- 55 1.10 57 1.10 56 1.10 12 1.87
6 0.510 0.238 0.268- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.336 0.512 0.533- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.410 0.588 0.418- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.231 0.496 0.556- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.175 0.413 0.679- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.226 0.347 0.524- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.583 0.371 0.426- 22 1.65 21 1.66 5 1.87 4 1.88
13 0.571 0.248 0.292- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.649 0.491 0.460- 64 1.49 63 1.49 22 1.65 28 1.73
15 0.640 0.600 0.598- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.609 0.625 0.408- 68 1.49 67 1.50 29 1.72 28 1.75
17 0.339 0.573 0.609- 33 0.98 7 1.65
18 0.283 0.490 0.526- 9 1.64 7 1.65
19 0.412 0.632 0.513- 40 0.97 8 1.68
20 0.410 0.639 0.330- 41 0.97 8 1.67
21 0.611 0.322 0.494- 54 0.98 12 1.66
22 0.605 0.446 0.431- 14 1.65 12 1.65
23 0.586 0.210 0.386- 61 0.97 13 1.68
24 0.601 0.211 0.212- 62 0.97 13 1.67
25 0.211 0.417 0.588- 9 1.75 10 1.75 11 1.76
26 0.228 0.359 0.410- 48 1.02 49 1.02 11 1.72
27 0.127 0.461 0.672- 50 1.02 51 1.02 10 1.73
28 0.633 0.572 0.487- 14 1.73 16 1.75 15 1.76
29 0.621 0.606 0.299- 70 1.02 69 1.02 16 1.72
30 0.692 0.619 0.634- 71 1.02 72 1.02 15 1.72
31 0.354 0.505 0.372- 1 1.10
32 0.330 0.582 0.400- 1 1.10
33 0.363 0.605 0.596- 17 0.98
34 0.364 0.395 0.520- 2 1.10
35 0.355 0.418 0.633- 2 1.10
36 0.403 0.447 0.577- 2 1.10
37 0.491 0.558 0.411- 3 1.10
38 0.457 0.500 0.351- 3 1.10
39 0.460 0.496 0.469- 3 1.10
40 0.437 0.661 0.524- 19 0.97
41 0.439 0.647 0.302- 20 0.97
42 0.225 0.542 0.634- 9 1.49
43 0.205 0.523 0.478- 9 1.49
44 0.162 0.341 0.688- 10 1.49
45 0.198 0.437 0.761- 10 1.49
46 0.272 0.326 0.548- 11 1.49
47 0.193 0.294 0.544- 11 1.49
48 0.254 0.384 0.382- 26 1.02
49 0.199 0.370 0.376- 26 1.02
50 0.127 0.509 0.696- 27 1.02
51 0.105 0.455 0.623- 27 1.02
52 0.568 0.369 0.264- 4 1.10
53 0.623 0.342 0.290- 4 1.10
54 0.610 0.275 0.477- 21 0.98
55 0.504 0.412 0.418- 5 1.10
56 0.522 0.401 0.530- 5 1.10
57 0.506 0.330 0.466- 5 1.10
58 0.501 0.184 0.263- 6 1.10
59 0.501 0.262 0.205- 6 1.10
60 0.490 0.260 0.321- 6 1.10
61 0.589 0.161 0.383- 23 0.97
62 0.588 0.207 0.153- 24 0.97
63 0.671 0.462 0.541- 14 1.49
64 0.680 0.490 0.383- 14 1.49
65 0.612 0.662 0.604- 15 1.49
66 0.623 0.546 0.659- 15 1.49
67 0.560 0.625 0.416- 16 1.50
68 0.626 0.694 0.426- 16 1.49
69 0.604 0.568 0.268- 29 1.02
70 0.652 0.610 0.274- 29 1.02
71 0.714 0.582 0.652- 30 1.02
72 0.709 0.658 0.607- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.354795580 0.545416480 0.422446730
0.367414830 0.436387520 0.568902990
0.458927230 0.530395260 0.411830530
0.587202870 0.337308280 0.309412430
0.523321730 0.378979720 0.463199060
0.510315380 0.237598990 0.267975290
0.335744990 0.512312450 0.533497640
0.409902470 0.587852540 0.418180320
0.230524620 0.495901620 0.556097030
0.174857200 0.412969990 0.679474890
0.226438580 0.347211180 0.523586200
0.582520320 0.370634100 0.426497430
0.571212020 0.248249970 0.291534650
0.648741160 0.490678200 0.460105250
0.639752330 0.599524550 0.597581920
0.609266790 0.625414610 0.408266910
0.339063820 0.572575980 0.608754300
0.282838760 0.490247790 0.525507740
0.411624720 0.632004970 0.513463180
0.410277150 0.638840460 0.330418270
0.611263380 0.321684040 0.494455850
0.604991920 0.445818410 0.431401910
0.586486080 0.209567870 0.385771830
0.600905220 0.211375750 0.211582970
0.210856910 0.417243750 0.587562020
0.227689870 0.359482580 0.409942390
0.127319140 0.461253080 0.672373710
0.633180200 0.571743420 0.487068360
0.620500830 0.605920490 0.298608990
0.692489160 0.619380350 0.634163400
0.354397880 0.504976610 0.372408930
0.329817000 0.582495260 0.400427440
0.362790610 0.604752960 0.595657690
0.364078500 0.395385790 0.520428520
0.354748980 0.418345840 0.633411150
0.403125950 0.447395890 0.577158610
0.490800410 0.557820780 0.411245560
0.457479960 0.499623380 0.351002520
0.459718240 0.496384690 0.469415660
0.436872990 0.661337560 0.523590140
0.438678030 0.647279110 0.301768000
0.224766410 0.541637370 0.634069000
0.205031240 0.522571040 0.478386030
0.162004930 0.341256250 0.687672860
0.197915960 0.437374360 0.761327960
0.272387000 0.325572780 0.548488270
0.193306940 0.293824890 0.543961260
0.254095530 0.383617000 0.382134710
0.199203170 0.370344820 0.376042770
0.127166940 0.508876490 0.695984140
0.104676550 0.455322830 0.622527690
0.567755510 0.369085610 0.263504250
0.622523500 0.342444800 0.289785910
0.609522440 0.274529210 0.476963370
0.504389120 0.411803690 0.418225040
0.521968290 0.400811260 0.530490130
0.506458720 0.330150740 0.465585170
0.501045330 0.184468770 0.263336730
0.501025390 0.261724190 0.204600830
0.489888610 0.260432440 0.320761810
0.589259550 0.161221160 0.383467790
0.587689710 0.207239870 0.152851720
0.670767530 0.461945710 0.540736690
0.680421750 0.490317090 0.383402850
0.612172550 0.661524060 0.603969810
0.623335230 0.546394090 0.659045860
0.559534960 0.624744860 0.415702490
0.626298970 0.694247480 0.425990220
0.603932320 0.567715860 0.268295890
0.652017420 0.609707530 0.274237090
0.713848360 0.582100520 0.651642450
0.709488240 0.658347290 0.606717110
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)
0.35479558 0.54541648 0.42244673
0.36741483 0.43638752 0.56890299
0.45892723 0.53039526 0.41183053
0.58720287 0.33730828 0.30941243
0.52332173 0.37897972 0.46319906
0.51031538 0.23759899 0.26797529
0.33574499 0.51231245 0.53349764
0.40990247 0.58785254 0.41818032
0.23052462 0.49590162 0.55609703
0.17485720 0.41296999 0.67947489
0.22643858 0.34721118 0.52358620
0.58252032 0.37063410 0.42649743
0.57121202 0.24824997 0.29153465
0.64874116 0.49067820 0.46010525
0.63975233 0.59952455 0.59758192
0.60926679 0.62541461 0.40826691
0.33906382 0.57257598 0.60875430
0.28283876 0.49024779 0.52550774
0.41162472 0.63200497 0.51346318
0.41027715 0.63884046 0.33041827
0.61126338 0.32168404 0.49445585
0.60499192 0.44581841 0.43140191
0.58648608 0.20956787 0.38577183
0.60090522 0.21137575 0.21158297
0.21085691 0.41724375 0.58756202
0.22768987 0.35948258 0.40994239
0.12731914 0.46125308 0.67237371
0.63318020 0.57174342 0.48706836
0.62050083 0.60592049 0.29860899
0.69248916 0.61938035 0.63416340
0.35439788 0.50497661 0.37240893
0.32981700 0.58249526 0.40042744
0.36279061 0.60475296 0.59565769
0.36407850 0.39538579 0.52042852
0.35474898 0.41834584 0.63341115
0.40312595 0.44739589 0.57715861
0.49080041 0.55782078 0.41124556
0.45747996 0.49962338 0.35100252
0.45971824 0.49638469 0.46941566
0.43687299 0.66133756 0.52359014
0.43867803 0.64727911 0.30176800
0.22476641 0.54163737 0.63406900
0.20503124 0.52257104 0.47838603
0.16200493 0.34125625 0.68767286
0.19791596 0.43737436 0.76132796
0.27238700 0.32557278 0.54848827
0.19330694 0.29382489 0.54396126
0.25409553 0.38361700 0.38213471
0.19920317 0.37034482 0.37604277
0.12716694 0.50887649 0.69598414
0.10467655 0.45532283 0.62252769
0.56775551 0.36908561 0.26350425
0.62252350 0.34244480 0.28978591
0.60952244 0.27452921 0.47696337
0.50438912 0.41180369 0.41822504
0.52196829 0.40081126 0.53049013
0.50645872 0.33015074 0.46558517
0.50104533 0.18446877 0.26333673
0.50102539 0.26172419 0.20460083
0.48988861 0.26043244 0.32076181
0.58925955 0.16122116 0.38346779
0.58768971 0.20723987 0.15285172
0.67076753 0.46194571 0.54073669
0.68042175 0.49031709 0.38340285
0.61217255 0.66152406 0.60396981
0.62333523 0.54639409 0.65904586
0.55953496 0.62474486 0.41570249
0.62629897 0.69424748 0.42599022
0.60393232 0.56771586 0.26829589
0.65201742 0.60970753 0.27423709
0.71384836 0.58210052 0.65164245
0.70948824 0.65834729 0.60671711
position of ions in cartesian coordinates (Angst):
10.64386740 10.90832960 6.33670095
11.02244490 8.72775040 8.53354485
13.76781690 10.60790520 6.17745795
17.61608610 6.74616560 4.64118645
15.69965190 7.57959440 6.94798590
15.30946140 4.75197980 4.01962935
10.07234970 10.24624900 8.00246460
12.29707410 11.75705080 6.27270480
6.91573860 9.91803240 8.34145545
5.24571600 8.25939980 10.19212335
6.79315740 6.94422360 7.85379300
17.47560960 7.41268200 6.39746145
17.13636060 4.96499940 4.37301975
19.46223480 9.81356400 6.90157875
19.19256990 11.99049100 8.96372880
18.27800370 12.50829220 6.12400365
10.17191460 11.45151960 9.13131450
8.48516280 9.80495580 7.88261610
12.34874160 12.64009940 7.70194770
12.30831450 12.77680920 4.95627405
18.33790140 6.43368080 7.41683775
18.14975760 8.91636820 6.47102865
17.59458240 4.19135740 5.78657745
18.02715660 4.22751500 3.17374455
6.32570730 8.34487500 8.81343030
6.83069610 7.18965160 6.14913585
3.81957420 9.22506160 10.08560565
18.99540600 11.43486840 7.30602540
18.61502490 12.11840980 4.47913485
20.77467480 12.38760700 9.51245100
10.63193640 10.09953220 5.58613395
9.89451000 11.64990520 6.00641160
10.88371830 12.09505920 8.93486535
10.92235500 7.90771580 7.80642780
10.64246940 8.36691680 9.50116725
12.09377850 8.94791780 8.65737915
14.72401230 11.15641560 6.16868340
13.72439880 9.99246760 5.26503780
13.79154720 9.92769380 7.04123490
13.10618970 13.22675120 7.85385210
13.16034090 12.94558220 4.52652000
6.74299230 10.83274740 9.51103500
6.15093720 10.45142080 7.17579045
4.86014790 6.82512500 10.31509290
5.93747880 8.74748720 11.41991940
8.17161000 6.51145560 8.22732405
5.79920820 5.87649780 8.15941890
7.62286590 7.67234000 5.73202065
5.97609510 7.40689640 5.64064155
3.81500820 10.17752980 10.43976210
3.14029650 9.10645660 9.33791535
17.03266530 7.38171220 3.95256375
18.67570500 6.84889600 4.34678865
18.28567320 5.49058420 7.15445055
15.13167360 8.23607380 6.27337560
15.65904870 8.01622520 7.95735195
15.19376160 6.60301480 6.98377755
15.03135990 3.68937540 3.95005095
15.03076170 5.23448380 3.06901245
14.69665830 5.20864880 4.81142715
17.67778650 3.22442320 5.75201685
17.63069130 4.14479740 2.29277580
20.12302590 9.23891420 8.11105035
20.41265250 9.80634180 5.75104275
18.36517650 13.23048120 9.05954715
18.70005690 10.92788180 9.88568790
16.78604880 12.49489720 6.23553735
18.78896910 13.88494960 6.38985330
18.11796960 11.35431720 4.02443835
19.56052260 12.19415060 4.11355635
21.41545080 11.64201040 9.77463675
21.28464720 13.16694580 9.10075665
--------------------------------------------------------------------------------------------------------
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 1508445. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7967. 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 2378
Maximum index for augmentation-charges 4252 (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) : 0.1618846E+04 (-0.4228041E+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 = 14852.23291869
-Hartree energ DENC = -20370.35191683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.75383551
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.01917071
eigenvalues EBANDS = -932.61973247
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1618.84588636 eV
energy without entropy = 1618.86505707 energy(sigma->0) = 1618.85227660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1320875E+04 (-0.1241947E+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 = 14852.23291869
-Hartree energ DENC = -20370.35191683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.75383551
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04721620
eigenvalues EBANDS = -2253.56138786
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 297.97061789 eV
energy without entropy = 297.92340168 energy(sigma->0) = 297.95487915
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.6520886E+03 (-0.6485008E+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 = 14852.23291869
-Hartree energ DENC = -20370.35191683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.75383551
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01923408
eigenvalues EBANDS = -2905.62197730
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -354.11795368 eV
energy without entropy = -354.13718776 energy(sigma->0) = -354.12436504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7913225E+02 (-0.7879121E+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 = 14852.23291869
-Hartree energ DENC = -20370.35191683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.75383551
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03032682
eigenvalues EBANDS = -2984.76532351
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.25020715 eV
energy without entropy = -433.28053397 energy(sigma->0) = -433.26031609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.1844101E+01 (-0.1841858E+01)
number of electron 184.0000001 magnetization
augmentation part 8.2933837 magnetization
Broyden mixing:
rms(total) = 0.42659E+01 rms(broyden)= 0.42633E+01
rms(prec ) = 0.44261E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.23291869
-Hartree energ DENC = -20370.35191683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.75383551
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03053173
eigenvalues EBANDS = -2986.60962981
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.09430853 eV
energy without entropy = -435.12484026 energy(sigma->0) = -435.10448577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4602258E+02 (-0.1504758E+02)
number of electron 183.9999997 magnetization
augmentation part 6.3947053 magnetization
Broyden mixing:
rms(total) = 0.20833E+01 rms(broyden)= 0.20825E+01
rms(prec ) = 0.21211E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1489
1.1489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.23291869
-Hartree energ DENC = -20797.08024072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.10399149
PAW double counting = 10128.22798636 -9982.74222402
entropy T*S EENTRO = 0.04495176
eigenvalues EBANDS = -2534.10081485
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.07172570 eV
energy without entropy = -389.11667746 energy(sigma->0) = -389.08670962
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3500101E+01 (-0.1240440E+01)
number of electron 183.9999996 magnetization
augmentation part 6.1014214 magnetization
Broyden mixing:
rms(total) = 0.10425E+01 rms(broyden)= 0.10423E+01
rms(prec ) = 0.10677E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2878
1.2878 1.2878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.23291869
-Hartree energ DENC = -20936.90056200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.29372451
PAW double counting = 15030.93559898 -14886.16800688
entropy T*S EENTRO = 0.04747472
eigenvalues EBANDS = -2398.25447874
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.57162513 eV
energy without entropy = -385.61909985 energy(sigma->0) = -385.58745003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1430608E+01 (-0.2691333E+00)
number of electron 183.9999996 magnetization
augmentation part 6.1973919 magnetization
Broyden mixing:
rms(total) = 0.42990E+00 rms(broyden)= 0.42983E+00
rms(prec ) = 0.44835E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4681
2.2595 1.0723 1.0723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.23291869
-Hartree energ DENC = -21007.43997014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.28606934
PAW double counting = 17262.32730255 -17117.77164215
entropy T*S EENTRO = 0.01755427
eigenvalues EBANDS = -2330.03495576
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.14101761 eV
energy without entropy = -384.15857188 energy(sigma->0) = -384.14686903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5751476E+00 (-0.6147161E-01)
number of electron 183.9999997 magnetization
augmentation part 6.1687831 magnetization
Broyden mixing:
rms(total) = 0.10556E+00 rms(broyden)= 0.10545E+00
rms(prec ) = 0.12512E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4077
2.2668 1.0400 1.0400 1.2841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.23291869
-Hartree energ DENC = -21087.24107968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.44405904
PAW double counting = 18927.24433402 -18782.98876586
entropy T*S EENTRO = 0.03737394
eigenvalues EBANDS = -2253.53641576
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.56587000 eV
energy without entropy = -383.60324394 energy(sigma->0) = -383.57832798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.4174444E-01 (-0.4708038E-01)
number of electron 183.9999996 magnetization
augmentation part 6.1550286 magnetization
Broyden mixing:
rms(total) = 0.11829E+00 rms(broyden)= 0.11801E+00
rms(prec ) = 0.13549E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2016
2.2722 1.3016 1.0136 1.0136 0.4073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.23291869
-Hartree energ DENC = -21110.33031123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.07949268
PAW double counting = 19005.49283498 -18861.18860986
entropy T*S EENTRO = 0.03834993
eigenvalues EBANDS = -2231.09050635
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52412556 eV
energy without entropy = -383.56247549 energy(sigma->0) = -383.53690887
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.2941272E-01 (-0.1664169E-01)
number of electron 183.9999997 magnetization
augmentation part 6.1543490 magnetization
Broyden mixing:
rms(total) = 0.75239E-01 rms(broyden)= 0.74981E-01
rms(prec ) = 0.88667E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0959
2.2748 1.3055 0.9547 0.9547 0.7164 0.3691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.23291869
-Hartree energ DENC = -21114.53961674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.16622586
PAW double counting = 19010.81904413 -18866.49754859
entropy T*S EENTRO = 0.04477892
eigenvalues EBANDS = -2226.96222071
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49471285 eV
energy without entropy = -383.53949177 energy(sigma->0) = -383.50963915
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.8169655E-02 (-0.6062426E-02)
number of electron 183.9999997 magnetization
augmentation part 6.1540718 magnetization
Broyden mixing:
rms(total) = 0.56576E-01 rms(broyden)= 0.56484E-01
rms(prec ) = 0.71005E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1611
2.0955 2.0955 1.0967 1.0967 0.6764 0.6764 0.3906
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.23291869
-Hartree energ DENC = -21121.15509642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.29383125
PAW double counting = 19012.53094644 -18868.18425605
entropy T*S EENTRO = 0.04477917
eigenvalues EBANDS = -2220.49137186
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48654319 eV
energy without entropy = -383.53132236 energy(sigma->0) = -383.50146958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.1460844E-01 (-0.9996628E-02)
number of electron 183.9999996 magnetization
augmentation part 6.1549022 magnetization
Broyden mixing:
rms(total) = 0.58690E-01 rms(broyden)= 0.58470E-01
rms(prec ) = 0.69161E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1714
2.3355 2.3355 1.1305 1.1305 0.8391 0.8391 0.3805 0.3805
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.23291869
-Hartree energ DENC = -21139.28569816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.59305264
PAW double counting = 18978.43380715 -18834.01732005
entropy T*S EENTRO = 0.04637689
eigenvalues EBANDS = -2202.71677750
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47193475 eV
energy without entropy = -383.51831164 energy(sigma->0) = -383.48739371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.8191572E-02 (-0.5596151E-02)
number of electron 183.9999996 magnetization
augmentation part 6.1531500 magnetization
Broyden mixing:
rms(total) = 0.23193E-01 rms(broyden)= 0.22968E-01
rms(prec ) = 0.33232E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1918
2.6798 2.6798 1.0601 1.0601 0.8972 0.8972 0.6359 0.4672 0.3487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.23291869
-Hartree energ DENC = -21150.82410135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.81128845
PAW double counting = 18979.76169614 -18835.32344609
entropy T*S EENTRO = 0.04745633
eigenvalues EBANDS = -2191.41126095
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46374318 eV
energy without entropy = -383.51119951 energy(sigma->0) = -383.47956196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.2088510E-02 (-0.9171442E-03)
number of electron 183.9999996 magnetization
augmentation part 6.1509424 magnetization
Broyden mixing:
rms(total) = 0.20644E-01 rms(broyden)= 0.20614E-01
rms(prec ) = 0.27422E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2236
3.0100 2.5576 1.0327 1.0327 1.1493 1.1493 1.0110 0.4774 0.4774 0.3380
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.23291869
-Hartree energ DENC = -21162.36904882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.99731276
PAW double counting = 18966.56124021 -18822.10299103
entropy T*S EENTRO = 0.04895966
eigenvalues EBANDS = -2180.07592875
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46583169 eV
energy without entropy = -383.51479135 energy(sigma->0) = -383.48215158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.9069606E-02 (-0.3775848E-03)
number of electron 183.9999996 magnetization
augmentation part 6.1494627 magnetization
Broyden mixing:
rms(total) = 0.13820E-01 rms(broyden)= 0.13799E-01
rms(prec ) = 0.19465E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2875
3.3739 2.5378 1.6318 1.2780 1.0163 1.0163 1.0546 0.9413 0.4872 0.4872
0.3386
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.23291869
-Hartree energ DENC = -21169.62860532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.06479809
PAW double counting = 18953.36761947 -18808.90377288
entropy T*S EENTRO = 0.05071873
eigenvalues EBANDS = -2172.90028366
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47490129 eV
energy without entropy = -383.52562002 energy(sigma->0) = -383.49180754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.1439175E-01 (-0.6933651E-03)
number of electron 183.9999996 magnetization
augmentation part 6.1485474 magnetization
Broyden mixing:
rms(total) = 0.12626E-01 rms(broyden)= 0.12597E-01
rms(prec ) = 0.15335E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3304
4.1614 2.5595 2.2413 1.1532 1.0274 1.0274 0.9281 0.9281 0.6140 0.4925
0.4925 0.3392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.23291869
-Hartree energ DENC = -21179.06167286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13774469
PAW double counting = 18939.06897056 -18794.60208710
entropy T*S EENTRO = 0.05162758
eigenvalues EBANDS = -2163.55850020
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48929304 eV
energy without entropy = -383.54092062 energy(sigma->0) = -383.50650224
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.5085532E-02 (-0.3118985E-03)
number of electron 183.9999996 magnetization
augmentation part 6.1483848 magnetization
Broyden mixing:
rms(total) = 0.10546E-01 rms(broyden)= 0.10543E-01
rms(prec ) = 0.12244E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3006
4.3081 2.5701 2.2467 1.1510 1.0380 1.0380 0.9143 0.9143 0.7076 0.7076
0.4864 0.4864 0.3389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.23291869
-Hartree energ DENC = -21183.34761310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16863496
PAW double counting = 18932.27630561 -18787.80720124
entropy T*S EENTRO = 0.05157942
eigenvalues EBANDS = -2159.31070851
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49437858 eV
energy without entropy = -383.54595799 energy(sigma->0) = -383.51157171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.3798862E-02 (-0.8655270E-04)
number of electron 183.9999996 magnetization
augmentation part 6.1484350 magnetization
Broyden mixing:
rms(total) = 0.71350E-02 rms(broyden)= 0.71264E-02
rms(prec ) = 0.86939E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3303
4.6263 2.4434 2.4434 1.1080 1.1080 1.0927 1.0927 1.1044 0.7503 0.7503
0.7917 0.4873 0.4873 0.3390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.23291869
-Hartree energ DENC = -21184.51125469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17055817
PAW double counting = 18933.19340975 -18788.72390973
entropy T*S EENTRO = 0.05193097
eigenvalues EBANDS = -2158.15353618
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49817744 eV
energy without entropy = -383.55010840 energy(sigma->0) = -383.51548776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.5912118E-02 (-0.4403063E-04)
number of electron 183.9999996 magnetization
augmentation part 6.1482965 magnetization
Broyden mixing:
rms(total) = 0.57324E-02 rms(broyden)= 0.57279E-02
rms(prec ) = 0.70241E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4014
5.4007 2.6175 2.3822 1.4438 1.4438 1.2652 1.0388 1.0388 0.8671 0.8671
0.6730 0.6730 0.4853 0.4853 0.3389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.23291869
-Hartree energ DENC = -21186.43416594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17818196
PAW double counting = 18938.12553320 -18793.65535911
entropy T*S EENTRO = 0.05167963
eigenvalues EBANDS = -2156.24458358
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50408956 eV
energy without entropy = -383.55576918 energy(sigma->0) = -383.52131610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.7387283E-02 (-0.6550710E-04)
number of electron 183.9999996 magnetization
augmentation part 6.1484117 magnetization
Broyden mixing:
rms(total) = 0.38057E-02 rms(broyden)= 0.37931E-02
rms(prec ) = 0.46104E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3995
5.8906 2.6837 2.0441 1.8423 1.2276 1.2276 1.1204 1.1204 0.9037 0.7280
0.7280 0.7838 0.7838 0.4848 0.4848 0.3389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.23291869
-Hartree energ DENC = -21188.41135294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17569232
PAW double counting = 18940.21059205 -18795.73874092
entropy T*S EENTRO = 0.05201979
eigenvalues EBANDS = -2154.27431143
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51147684 eV
energy without entropy = -383.56349663 energy(sigma->0) = -383.52881677
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.2484614E-02 (-0.1438429E-04)
number of electron 183.9999996 magnetization
augmentation part 6.1484979 magnetization
Broyden mixing:
rms(total) = 0.25876E-02 rms(broyden)= 0.25823E-02
rms(prec ) = 0.32136E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4682
6.5240 2.8714 2.1967 2.1967 1.4194 1.4194 1.1252 0.9779 0.9779 0.9983
0.6977 0.6977 0.8607 0.3389 0.4847 0.4847 0.6883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.23291869
-Hartree energ DENC = -21189.04878989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17292735
PAW double counting = 18938.01558425 -18793.54248916
entropy T*S EENTRO = 0.05177487
eigenvalues EBANDS = -2153.63759317
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51396145 eV
energy without entropy = -383.56573633 energy(sigma->0) = -383.53121974
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.4105453E-02 (-0.2627880E-04)
number of electron 183.9999996 magnetization
augmentation part 6.1484547 magnetization
Broyden mixing:
rms(total) = 0.16922E-02 rms(broyden)= 0.16877E-02
rms(prec ) = 0.20333E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5053
7.0483 3.4640 2.3335 2.1563 1.3457 1.3457 1.1419 1.1419 0.9667 0.9667
0.9843 0.7078 0.7078 0.7381 0.7381 0.3389 0.4846 0.4846
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.23291869
-Hartree energ DENC = -21189.68965697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16829541
PAW double counting = 18938.63137950 -18794.15802918
entropy T*S EENTRO = 0.05175884
eigenvalues EBANDS = -2152.99643879
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51806691 eV
energy without entropy = -383.56982575 energy(sigma->0) = -383.53531985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.1645205E-02 (-0.7399301E-05)
number of electron 183.9999996 magnetization
augmentation part 6.1483847 magnetization
Broyden mixing:
rms(total) = 0.10908E-02 rms(broyden)= 0.10892E-02
rms(prec ) = 0.13505E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5358
7.6209 3.5719 2.2764 2.2764 1.4627 1.4627 1.2332 1.2332 1.0428 1.0428
0.7051 0.7051 0.9682 0.7477 0.7477 0.7741 0.3389 0.4846 0.4846
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.23291869
-Hartree energ DENC = -21190.00013555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16667799
PAW double counting = 18941.12082764 -18796.64801116
entropy T*S EENTRO = 0.05176265
eigenvalues EBANDS = -2152.68545796
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51971211 eV
energy without entropy = -383.57147476 energy(sigma->0) = -383.53696633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.8505118E-03 (-0.3452258E-05)
number of electron 183.9999996 magnetization
augmentation part 6.1484767 magnetization
Broyden mixing:
rms(total) = 0.93825E-03 rms(broyden)= 0.93641E-03
rms(prec ) = 0.10963E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5675
7.9341 4.0355 2.3719 2.3719 1.5598 1.2194 1.2194 1.2086 1.2086 1.1793
1.1793 0.7053 0.7053 0.8169 0.8169 0.3389 0.4847 0.4847 0.7881 0.7211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.23291869
-Hartree energ DENC = -21190.09397276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16440187
PAW double counting = 18940.86039042 -18796.38726020
entropy T*S EENTRO = 0.05180688
eigenvalues EBANDS = -2152.59055312
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52056262 eV
energy without entropy = -383.57236950 energy(sigma->0) = -383.53783158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) :-0.9081481E-03 (-0.4518215E-05)
number of electron 183.9999996 magnetization
augmentation part 6.1483961 magnetization
Broyden mixing:
rms(total) = 0.50265E-03 rms(broyden)= 0.50187E-03
rms(prec ) = 0.60144E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6162
8.1864 4.6767 2.5086 2.5086 1.6424 1.5575 1.2407 1.2407 1.2659 1.2659
0.9783 0.9783 0.7046 0.7046 0.8739 0.7923 0.7923 0.3389 0.4847 0.4847
0.7151
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.23291869
-Hartree energ DENC = -21190.13888620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16311737
PAW double counting = 18941.08266436 -18796.60963059
entropy T*S EENTRO = 0.05177900
eigenvalues EBANDS = -2152.54513901
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52147077 eV
energy without entropy = -383.57324977 energy(sigma->0) = -383.53873044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3306629E-03 (-0.1179691E-05)
number of electron 183.9999996 magnetization
augmentation part 6.1483358 magnetization
Broyden mixing:
rms(total) = 0.40828E-03 rms(broyden)= 0.40812E-03
rms(prec ) = 0.47345E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6574
8.5016 5.1227 2.7177 2.7177 1.8610 1.8610 1.1733 1.1733 1.2264 1.2264
0.9708 0.9708 0.7053 0.7053 0.9730 0.9296 0.8102 0.8102 0.3389 0.4847
0.4847 0.6984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.23291869
-Hartree energ DENC = -21190.16324462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16288948
PAW double counting = 18941.20472808 -18796.73184205
entropy T*S EENTRO = 0.05179182
eigenvalues EBANDS = -2152.52074843
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52180143 eV
energy without entropy = -383.57359325 energy(sigma->0) = -383.53906537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.1750592E-03 (-0.8272205E-06)
number of electron 183.9999996 magnetization
augmentation part 6.1483190 magnetization
Broyden mixing:
rms(total) = 0.20251E-03 rms(broyden)= 0.20185E-03
rms(prec ) = 0.24145E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6661
8.5258 5.3091 2.6870 2.6870 2.0613 2.0613 1.1943 1.1943 1.2759 1.2759
1.2951 1.0034 1.0034 0.7048 0.7048 0.8716 0.8716 0.7977 0.7977 0.3389
0.4847 0.4847 0.6905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.23291869
-Hartree energ DENC = -21190.17625301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16261768
PAW double counting = 18940.94615519 -18796.47328184
entropy T*S EENTRO = 0.05179776
eigenvalues EBANDS = -2152.50763656
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52197649 eV
energy without entropy = -383.57377425 energy(sigma->0) = -383.53924241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6410279E-04 (-0.2923579E-06)
number of electron 183.9999996 magnetization
augmentation part 6.1483241 magnetization
Broyden mixing:
rms(total) = 0.19768E-03 rms(broyden)= 0.19708E-03
rms(prec ) = 0.22642E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6946
8.6982 5.5179 3.0438 2.5478 2.1571 2.1571 1.6833 1.1765 1.1765 1.2585
1.2585 1.0591 1.0591 0.7049 0.7049 0.9737 0.9737 0.8799 0.8160 0.8160
0.3389 0.4847 0.4847 0.7000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.23291869
-Hartree energ DENC = -21190.18119174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16256578
PAW double counting = 18940.76783759 -18796.29495850
entropy T*S EENTRO = 0.05179180
eigenvalues EBANDS = -2152.50270981
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52204060 eV
energy without entropy = -383.57383240 energy(sigma->0) = -383.53930453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.4902731E-04 (-0.2140127E-06)
number of electron 183.9999996 magnetization
augmentation part 6.1483393 magnetization
Broyden mixing:
rms(total) = 0.11112E-03 rms(broyden)= 0.11099E-03
rms(prec ) = 0.12812E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7154
8.8244 5.7325 3.5164 2.5364 2.0272 2.0272 1.5021 1.5021 1.4943 1.4943
1.1867 1.1867 1.0924 0.9967 0.9967 0.7049 0.7049 0.3389 0.4847 0.4847
0.8037 0.8037 0.8719 0.8719 0.7007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.23291869
-Hartree energ DENC = -21190.17821202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16235929
PAW double counting = 18940.48558983 -18796.01264387
entropy T*S EENTRO = 0.05179033
eigenvalues EBANDS = -2152.50559747
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52208962 eV
energy without entropy = -383.57387996 energy(sigma->0) = -383.53935307
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1864773E-04 (-0.9713285E-07)
number of electron 183.9999996 magnetization
augmentation part 6.1483448 magnetization
Broyden mixing:
rms(total) = 0.55119E-04 rms(broyden)= 0.54967E-04
rms(prec ) = 0.66610E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7616
8.8828 6.1145 3.8872 2.3058 2.3058 2.3568 2.3568 1.5524 1.5524 1.1827
1.1827 1.1439 1.1439 0.3389 0.7049 0.7049 0.4847 0.4847 0.9946 0.9946
0.9738 0.9738 0.8095 0.8095 0.8607 0.6980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.23291869
-Hartree energ DENC = -21190.18148167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16243690
PAW double counting = 18940.50711649 -18796.03415710
entropy T*S EENTRO = 0.05179312
eigenvalues EBANDS = -2152.50244030
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52210827 eV
energy without entropy = -383.57390139 energy(sigma->0) = -383.53937264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.1277068E-04 (-0.6095222E-07)
number of electron 183.9999996 magnetization
augmentation part 6.1483389 magnetization
Broyden mixing:
rms(total) = 0.55301E-04 rms(broyden)= 0.55128E-04
rms(prec ) = 0.63572E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7614
8.9612 6.3738 4.1640 2.6031 2.6031 2.0397 2.0397 1.5196 1.5196 1.1884
1.1884 1.2526 1.2526 1.2193 0.9867 0.9867 0.7049 0.7049 0.3389 0.4847
0.4847 0.8066 0.8066 0.8884 0.8884 0.8520 0.7000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.23291869
-Hartree energ DENC = -21190.18151758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16252851
PAW double counting = 18940.59330106 -18796.12036214
entropy T*S EENTRO = 0.05179581
eigenvalues EBANDS = -2152.50249098
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52212104 eV
energy without entropy = -383.57391685 energy(sigma->0) = -383.53938631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3186944E-05 (-0.2126415E-07)
number of electron 183.9999996 magnetization
augmentation part 6.1483389 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.23291869
-Hartree energ DENC = -21190.18113407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16247907
PAW double counting = 18940.55787359 -18796.08492902
entropy T*S EENTRO = 0.05179283
eigenvalues EBANDS = -2152.50283091
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52212423 eV
energy without entropy = -383.57391706 energy(sigma->0) = -383.53938851
--------------------------------------------------------------------------------------------------------
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 -57.6118 2 -57.5388 3 -57.8875 4 -57.6706 5 -57.5835
6 -58.0164 7 -93.1920 8 -93.4570 9 -93.3323 10 -93.0629
11 -93.0143 12 -93.2028 13 -93.5760 14 -93.2356 15 -93.0362
16 -93.0453 17 -79.4894 18 -79.9516 19 -80.3945 20 -80.1412
21 -79.5304 22 -79.8726 23 -80.4960 24 -80.2708 25 -72.2420
26 -72.4131 27 -72.5616 28 -72.0771 29 -72.3837 30 -72.5327
31 -41.7159 32 -41.6383 33 -43.5489 34 -41.3524 35 -41.2996
36 -41.3781 37 -41.6821 38 -41.7334 39 -41.6677 40 -44.7454
41 -44.5685 42 -40.0860 43 -39.9868 44 -40.0609 45 -40.0575
46 -39.9623 47 -40.0469 48 -43.1181 49 -43.1287 50 -43.2522
51 -43.2616 52 -41.7977 53 -41.7014 54 -43.6007 55 -41.4306
56 -41.3799 57 -41.4454 58 -41.8015 59 -41.8524 60 -41.7870
61 -44.8019 62 -44.7022 63 -40.0227 64 -39.9519 65 -40.0929
66 -40.0431 67 -40.0568 68 -40.0322 69 -43.1175 70 -43.1247
71 -43.2219 72 -43.2257
E-fermi : -5.4091 XC(G=0): -1.0400 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0536 2.00000
2 -24.9068 2.00000
3 -24.4881 2.00000
4 -24.4018 2.00000
5 -24.2331 2.00000
6 -24.2204 2.00000
7 -23.7083 2.00000
8 -23.6926 2.00000
9 -20.7426 2.00000
10 -20.7181 2.00000
11 -20.5552 2.00000
12 -20.5419 2.00000
13 -19.7947 2.00000
14 -19.7304 2.00000
15 -17.3088 2.00000
16 -17.2236 2.00000
17 -16.8261 2.00000
18 -16.7276 2.00000
19 -16.4135 2.00000
20 -16.3469 2.00000
21 -13.7578 2.00000
22 -13.7072 2.00000
23 -13.4294 2.00000
24 -13.3314 2.00000
25 -13.0263 2.00000
26 -12.9478 2.00000
27 -12.5250 2.00000
28 -12.4062 2.00000
29 -12.3835 2.00000
30 -12.3648 2.00000
31 -11.7943 2.00000
32 -11.7792 2.00000
33 -11.6597 2.00000
34 -11.6187 2.00000
35 -11.5233 2.00000
36 -11.5201 2.00000
37 -10.6741 2.00000
38 -10.6666 2.00000
39 -10.2907 2.00000
40 -10.2378 2.00000
41 -10.0290 2.00000
42 -9.9772 2.00000
43 -9.8677 2.00000
44 -9.8580 2.00000
45 -9.7946 2.00000
46 -9.7857 2.00000
47 -9.6967 2.00000
48 -9.6253 2.00000
49 -9.4926 2.00000
50 -9.4701 2.00000
51 -9.3938 2.00000
52 -9.3493 2.00000
53 -9.2430 2.00000
54 -9.1983 2.00000
55 -9.1423 2.00000
56 -9.1165 2.00000
57 -8.8432 2.00000
58 -8.8256 2.00000
59 -8.7460 2.00000
60 -8.6664 2.00000
61 -8.6115 2.00000
62 -8.5157 2.00000
63 -8.2945 2.00000
64 -8.2611 2.00000
65 -8.1835 2.00000
66 -8.1692 2.00000
67 -8.0183 2.00000
68 -7.9922 2.00000
69 -7.8386 2.00000
70 -7.7801 2.00000
71 -7.6790 2.00000
72 -7.6048 2.00000
73 -7.4560 2.00000
74 -7.3796 2.00000
75 -7.3044 2.00000
76 -7.2967 2.00000
77 -7.2234 2.00000
78 -7.0906 2.00000
79 -7.0656 2.00000
80 -7.0536 2.00000
81 -6.8798 2.00000
82 -6.8161 2.00000
83 -6.7392 2.00000
84 -6.6246 2.00000
85 -6.3151 2.00000
86 -6.2274 2.00000
87 -6.0461 2.00006
88 -6.0053 2.00021
89 -5.6326 2.06682
90 -5.6323 2.06671
91 -5.5703 1.98314
92 -5.5393 1.88305
93 -0.9168 -0.00000
94 -0.7067 -0.00000
95 -0.5130 -0.00000
96 -0.4884 -0.00000
97 -0.3143 -0.00000
98 -0.2705 -0.00000
99 -0.0977 -0.00000
100 -0.0370 0.00000
101 0.0619 0.00000
102 0.2006 0.00000
103 0.2225 0.00000
104 0.2535 0.00000
105 0.2963 0.00000
106 0.3518 0.00000
107 0.4063 0.00000
108 0.4266 0.00000
109 0.4881 0.00000
110 0.4985 0.00000
111 0.5239 0.00000
112 0.5794 0.00000
113 0.6048 0.00000
114 0.6714 0.00000
115 0.7011 0.00000
116 0.7145 0.00000
117 0.7342 0.00000
118 0.7867 0.00000
119 0.8191 0.00000
120 0.8311 0.00000
121 0.8589 0.00000
122 0.8829 0.00000
123 0.9142 0.00000
124 0.9278 0.00000
125 1.0023 0.00000
126 1.0249 0.00000
127 1.0547 0.00000
128 1.0654 0.00000
129 1.0834 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.182 13.539 0.000 -0.003 -0.001 -0.000 0.010 0.004
13.539 18.003 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.317 -0.002 0.003 8.448 0.004 -0.005
-0.003 -0.004 -0.002 -4.313 -0.001 0.004 8.441 0.002
-0.001 -0.002 0.003 -0.001 -4.314 -0.005 0.002 8.441
-0.000 -0.001 8.448 0.004 -0.005 -18.666 -0.008 0.010
0.010 0.014 0.004 8.441 0.002 -0.008 -18.652 -0.004
0.004 0.006 -0.005 0.002 8.441 0.010 -0.004 -18.654
total augmentation occupancy for first ion, spin component: 1
7.261 -3.077 0.017 -0.194 -0.117 0.002 -0.030 -0.018
-3.077 1.330 -0.012 0.156 0.086 -0.001 0.017 0.010
0.017 -0.012 1.592 -0.005 0.003 0.137 0.005 -0.006
-0.194 0.156 -0.005 1.599 -0.006 0.005 0.128 0.002
-0.117 0.086 0.003 -0.006 1.594 -0.006 0.002 0.128
0.002 -0.001 0.137 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 3058.31974 5548.67992 6245.22087 1030.51329 1063.70233 -902.10881
Hartree 5131.55848 7576.18965 8482.43069 802.65053 898.79785 -860.71245
E(xc) -724.07136 -723.59531 -724.10420 0.69785 0.39809 0.01284
Local -10170.18727-15087.68425-16732.28859 -1790.44879 -1948.99918 1775.33248
n-local -63.43431 -63.61580 -66.35310 0.33842 0.69096 1.12267
augment 10.06148 9.32151 11.90436 -2.14585 -0.62561 -0.49702
Kinetic 2734.08680 2717.08709 2758.70733 -41.85080 -14.01905 -13.01073
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.9036989 -10.8544369 -11.7198991 -0.2453521 -0.0545962 0.1389850
in kB -1.9410732 -1.9323036 -2.0863730 -0.0436775 -0.0097192 0.0247421
external PRESSURE = -1.9865833 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
-----------------------------------------------------------------------------------------------
0.896E+02 -.164E+02 0.116E+03 -.882E+02 0.163E+02 -.113E+03 -.139E+01 0.180E+00 -.337E+01 0.406E-04 0.445E-05 0.167E-05
-.254E+02 0.126E+03 -.783E+02 0.237E+02 -.123E+03 0.775E+02 0.171E+01 -.245E+01 0.783E+00 0.311E-04 -.431E-05 0.567E-04
-.441E+02 0.824E+01 0.437E+02 0.419E+02 -.643E+01 -.433E+02 0.221E+01 -.181E+01 -.393E+00 -.754E-04 0.138E-04 0.546E-06
-.652E+02 -.795E+01 0.123E+03 0.641E+02 0.646E+01 -.120E+03 0.112E+01 0.147E+01 -.326E+01 -.548E-04 -.157E-04 0.125E-05
0.826E+02 0.448E+02 -.657E+02 -.796E+02 -.449E+02 0.649E+02 -.302E+01 0.115E+00 0.835E+00 -.990E-04 -.443E-04 0.342E-04
0.118E+03 0.896E+02 0.727E+02 -.115E+03 -.894E+02 -.718E+02 -.294E+01 -.227E+00 -.838E+00 -.116E-04 0.547E-04 0.446E-04
0.123E+02 0.211E+02 -.246E+01 -.860E+01 -.212E+02 0.241E+01 -.367E+01 0.164E+00 0.397E-01 0.447E-04 -.475E-05 0.101E-04
0.690E+01 -.265E+02 0.583E+02 -.620E+01 0.230E+02 -.591E+02 -.680E+00 0.343E+01 0.845E+00 -.170E-04 -.120E-04 0.138E-05
0.175E+03 -.127E+03 -.126E+02 -.177E+03 0.129E+03 0.131E+02 0.226E+01 -.204E+01 -.583E+00 0.128E-04 0.265E-04 0.623E-05
0.917E+02 0.759E+02 -.134E+03 -.921E+02 -.767E+02 0.137E+03 0.395E+00 0.884E+00 -.222E+01 -.482E-05 0.271E-04 0.169E-04
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-.264E+00 0.373E+02 0.694E+01 -.202E+01 -.396E+02 -.716E+01 0.230E+01 0.235E+01 0.218E+00 -.792E-04 -.466E-04 -.474E-05
0.132E+02 0.521E+02 0.768E+02 -.156E+02 -.501E+02 -.777E+02 0.244E+01 -.201E+01 0.966E+00 -.640E-04 0.104E-04 0.128E-04
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-.155E+02 -.748E+02 -.133E+03 0.144E+02 0.751E+02 0.135E+03 0.932E+00 -.478E+00 -.228E+01 -.532E-04 0.420E-04 0.365E-04
-.106E+02 -.177E+03 0.180E+02 0.995E+01 0.178E+03 -.191E+02 0.721E+00 -.153E+01 0.946E+00 -.764E-04 0.610E-04 0.262E-04
0.111E+03 -.187E+03 -.277E+03 -.136E+03 0.185E+03 0.305E+03 0.250E+02 0.154E+01 -.286E+02 0.101E-03 -.516E-04 0.350E-04
0.145E+03 -.341E+01 0.478E+02 -.144E+03 -.658E+01 -.588E+02 -.114E+01 0.998E+01 0.110E+02 0.467E-04 0.489E-05 0.501E-04
-.102E+02 -.252E+03 -.162E+03 -.189E+02 0.244E+03 0.179E+03 0.292E+02 0.789E+01 -.173E+02 0.422E-04 -.263E-04 0.296E-04
0.810E+02 -.234E+03 0.241E+03 -.117E+03 0.246E+03 -.248E+03 0.355E+02 -.120E+02 0.712E+01 -.199E-04 -.136E-03 0.688E-04
-.223E+03 0.143E+03 -.254E+03 0.242E+03 -.126E+03 0.283E+03 -.181E+02 -.173E+02 -.290E+02 -.840E-04 -.110E-03 0.444E-04
-.932E+02 -.569E+02 0.221E+02 0.808E+02 0.680E+02 -.285E+02 0.123E+02 -.112E+02 0.639E+01 -.176E-04 -.726E-04 0.331E-04
-.953E+02 0.254E+03 -.140E+03 0.100E+03 -.230E+03 0.165E+03 -.470E+01 -.246E+02 -.251E+02 -.627E-04 0.179E-04 0.104E-03
-.204E+03 0.183E+03 0.205E+03 0.237E+03 -.193E+03 -.191E+03 -.334E+02 0.102E+02 -.142E+02 -.503E-04 0.396E-04 0.613E-04
0.130E+03 0.633E+02 -.542E+02 -.129E+03 -.649E+02 0.549E+02 -.297E+00 0.155E+01 -.650E+00 0.205E-04 0.410E-05 -.203E-04
0.103E+03 0.133E+03 0.161E+03 -.101E+03 -.148E+03 -.159E+03 -.242E+01 0.154E+02 -.252E+01 0.182E-05 -.302E-04 0.112E-04
0.208E+03 -.305E+02 -.702E+02 -.208E+03 0.209E+02 0.796E+02 -.260E+00 0.964E+01 -.940E+01 0.629E-05 0.739E-05 -.682E-04
-.110E+03 -.961E+02 -.417E+02 0.111E+03 0.969E+02 0.416E+02 -.551E+00 -.866E+00 0.266E+00 0.197E-04 0.679E-04 0.159E-05
-.836E+02 -.127E+03 0.178E+03 0.758E+02 0.141E+03 -.177E+03 0.768E+01 -.133E+02 -.259E+00 -.519E-04 -.479E-04 0.790E-06
-.173E+03 -.931E+02 -.126E+03 0.163E+03 0.969E+02 0.137E+03 0.103E+02 -.385E+01 -.108E+02 0.267E-05 0.206E-04 -.576E-04
0.201E+02 0.432E+02 0.690E+02 -.202E+02 -.470E+02 -.726E+02 0.109E+00 0.384E+01 0.360E+01 0.965E-05 0.928E-05 0.843E-06
0.655E+02 -.537E+02 0.447E+02 -.692E+02 0.572E+02 -.463E+02 0.360E+01 -.352E+01 0.162E+01 0.223E-04 -.147E-04 0.494E-05
-.389E+02 -.851E+02 -.287E+02 0.447E+02 0.905E+02 0.272E+02 -.581E+01 -.541E+01 0.144E+01 0.242E-04 -.372E-08 0.114E-05
0.268E+01 0.718E+02 0.267E+02 -.316E+01 -.759E+02 -.303E+02 0.482E+00 0.404E+01 0.351E+01 0.659E-05 -.899E-06 0.115E-04
0.126E+02 0.437E+02 -.722E+02 -.144E+02 -.455E+02 0.769E+02 0.184E+01 0.179E+01 -.475E+01 0.767E-05 -.516E-05 0.256E-04
-.528E+02 0.152E+02 -.309E+02 0.580E+02 -.142E+02 0.315E+02 -.522E+01 -.102E+01 -.651E+00 0.781E-05 0.661E-06 0.193E-04
-.507E+02 -.346E+02 0.776E+01 0.554E+02 0.372E+02 -.778E+01 -.470E+01 -.260E+01 0.215E-01 -.269E-04 0.304E-05 0.196E-05
0.113E+01 0.326E+02 0.653E+02 -.132E+01 -.356E+02 -.697E+02 0.181E+00 0.301E+01 0.442E+01 -.178E-04 -.264E-06 -.139E-04
-.796E+01 0.334E+02 -.424E+02 0.812E+01 -.368E+02 0.466E+02 -.170E+00 0.336E+01 -.424E+01 -.171E-04 0.287E-05 0.114E-04
-.727E+02 -.916E+02 -.359E+02 0.791E+02 0.967E+02 0.374E+02 -.638E+01 -.509E+01 -.149E+01 0.511E-05 -.394E-05 0.109E-04
-.728E+02 -.477E+02 0.714E+02 0.800E+02 0.493E+02 -.753E+02 -.718E+01 -.159E+01 0.387E+01 -.189E-04 -.318E-04 0.194E-04
0.299E+02 -.470E+02 -.378E+02 -.302E+02 0.489E+02 0.402E+02 0.308E+00 -.192E+01 -.240E+01 0.620E-05 -.478E-05 0.571E-05
0.520E+02 -.357E+02 0.375E+02 -.536E+02 0.368E+02 -.399E+02 0.158E+01 -.111E+01 0.241E+01 -.785E-05 -.561E-05 0.916E-06
0.324E+02 0.506E+02 -.233E+02 -.332E+02 -.536E+02 0.236E+02 0.819E+00 0.299E+01 -.287E+00 0.191E-04 0.111E-04 -.658E-05
0.231E+01 -.339E+01 -.554E+02 -.868E+00 0.438E+01 0.580E+02 -.144E+01 -.993E+00 -.256E+01 0.258E-04 -.123E-05 0.340E-05
-.183E+02 0.494E+02 -.139E+02 0.211E+02 -.503E+02 0.147E+02 -.284E+01 0.906E+00 -.778E+00 0.604E-05 0.281E-05 0.845E-05
0.396E+02 0.564E+02 -.511E+01 -.417E+02 -.587E+02 0.574E+01 0.205E+01 0.225E+01 -.631E+00 0.102E-04 0.149E-04 -.228E-05
-.349E+02 -.111E+02 0.611E+02 0.406E+02 0.144E+02 -.641E+02 -.565E+01 -.333E+01 0.298E+01 -.588E-04 -.335E-04 0.308E-04
0.835E+02 0.958E+00 0.622E+02 -.895E+02 0.467E+00 -.659E+02 0.602E+01 -.143E+01 0.363E+01 0.634E-04 -.985E-05 0.434E-04
0.335E+02 -.778E+02 -.369E+02 -.336E+02 0.845E+02 0.396E+02 0.620E-01 -.675E+01 -.261E+01 0.267E-05 -.300E-04 -.272E-04
0.835E+02 0.408E+01 0.469E+02 -.883E+02 -.496E+01 -.521E+02 0.486E+01 0.884E+00 0.524E+01 0.175E-04 0.112E-04 0.273E-05
0.193E+02 -.347E+02 0.676E+02 -.220E+02 0.378E+02 -.708E+02 0.273E+01 -.306E+01 0.328E+01 -.207E-04 0.921E-06 -.706E-05
-.829E+02 -.480E+01 0.438E+02 0.879E+02 0.532E+01 -.453E+02 -.506E+01 -.516E+00 0.144E+01 -.158E-04 -.567E-05 0.183E-05
-.311E+02 0.101E+03 -.196E+02 0.309E+02 -.109E+03 0.176E+02 0.302E+00 0.779E+01 0.199E+01 -.142E-04 -.415E-04 0.311E-05
0.392E+02 -.174E+02 0.300E+02 -.419E+02 0.206E+02 -.332E+02 0.281E+01 -.324E+01 0.327E+01 -.288E-04 -.357E-06 -.432E-05
0.135E+02 -.897E+01 -.741E+02 -.137E+02 0.111E+02 0.791E+02 0.210E+00 -.213E+01 -.494E+01 -.270E-04 -.584E-05 0.291E-04
0.452E+02 0.615E+02 -.201E+02 -.477E+02 -.663E+02 0.204E+02 0.250E+01 0.474E+01 -.228E+00 -.197E-04 -.127E-04 0.143E-04
0.372E+02 0.758E+02 0.158E+02 -.386E+02 -.809E+02 -.162E+02 0.141E+01 0.518E+01 0.339E+00 0.887E-05 0.491E-04 0.123E-04
0.362E+02 -.761E+01 0.677E+02 -.377E+02 0.994E+01 -.723E+02 0.142E+01 -.233E+01 0.459E+01 -.380E-06 0.721E-05 0.280E-04
0.581E+02 0.318E+01 -.240E+02 -.612E+02 -.967E+00 0.278E+02 0.305E+01 -.222E+01 -.386E+01 0.834E-05 0.262E-05 -.846E-05
-.218E+02 0.126E+03 -.136E+02 0.226E+02 -.135E+03 0.135E+02 -.798E+00 0.824E+01 0.971E-01 -.778E-05 0.926E-05 0.180E-04
0.161E+02 0.302E+02 0.111E+03 -.193E+02 -.310E+02 -.118E+03 0.317E+01 0.828E+00 0.762E+01 -.636E-05 0.106E-04 0.183E-04
-.567E+02 0.215E+02 -.398E+02 0.580E+02 -.227E+02 0.423E+02 -.136E+01 0.125E+01 -.248E+01 0.112E-04 -.693E-05 0.134E-05
-.693E+02 0.205E+01 0.334E+02 0.713E+02 -.207E+01 -.358E+02 -.196E+01 0.122E-01 0.237E+01 0.878E-05 -.206E-05 0.508E-05
0.114E+02 -.512E+02 -.263E+02 -.131E+02 0.538E+02 0.266E+02 0.170E+01 -.254E+01 -.253E+00 -.183E-04 0.752E-05 -.500E-06
0.158E+01 0.143E+02 -.519E+02 -.260E+01 -.164E+02 0.538E+02 0.104E+01 0.220E+01 -.193E+01 -.180E-04 0.860E-06 0.168E-05
0.252E+02 -.339E+02 0.142E+01 -.282E+02 0.338E+02 -.118E+01 0.298E+01 0.686E-02 -.224E+00 -.174E-04 0.817E-05 0.800E-05
-.230E+02 -.643E+02 0.802E+00 0.240E+02 0.672E+02 -.259E+00 -.103E+01 -.285E+01 -.520E+00 -.147E-04 -.700E-05 0.147E-04
0.197E+02 0.327E+02 0.661E+02 -.232E+02 -.380E+02 -.693E+02 0.354E+01 0.529E+01 0.325E+01 -.372E-04 -.341E-04 -.270E-04
-.892E+02 -.250E+02 0.535E+02 0.959E+02 0.256E+02 -.561E+02 -.667E+01 -.622E+00 0.265E+01 0.248E-04 -.595E-05 -.109E-04
-.783E+02 0.419E+02 -.376E+02 0.828E+02 -.471E+02 0.396E+02 -.451E+01 0.525E+01 -.196E+01 0.232E-04 -.184E-04 -.723E-05
-.672E+02 -.725E+02 0.139E+02 0.708E+02 0.780E+02 -.167E+02 -.357E+01 -.554E+01 0.281E+01 0.145E-04 0.159E-04 -.148E-04
-----------------------------------------------------------------------------------------------
-.421E+02 0.222E+02 0.919E+02 -.711E-13 -.284E-12 0.533E-12 0.420E+02 -.222E+02 -.919E+02 -.453E-03 -.361E-03 0.671E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.64387 10.90833 6.33670 -0.015274 0.000504 0.005886
11.02244 8.72775 8.53354 -0.000865 0.002303 -0.000718
13.76782 10.60791 6.17746 -0.003072 0.007372 0.006698
17.61609 6.74617 4.64119 0.001276 -0.006795 -0.002001
15.69965 7.57959 6.94799 -0.001058 -0.003897 -0.025830
15.30946 4.75198 4.01963 0.001729 0.001205 0.001831
10.07235 10.24625 8.00246 0.016007 0.008362 -0.009006
12.29707 11.75705 6.27270 0.014451 0.028623 -0.014035
6.91574 9.91803 8.34146 -0.006824 0.037721 -0.005855
5.24572 8.25940 10.19212 0.003765 -0.011068 0.016600
6.79316 6.94422 7.85379 0.011546 -0.020433 0.002530
17.47561 7.41268 6.39746 0.013637 0.004393 0.003642
17.13636 4.96500 4.37302 0.001157 0.020311 0.003871
19.46223 9.81356 6.90158 -0.031547 0.023993 -0.034179
19.19257 11.99049 8.96373 -0.218474 -0.100088 -0.108910
18.27800 12.50829 6.12400 0.071422 -0.014043 -0.228431
10.17191 11.45152 9.13131 -0.033655 -0.032055 0.006019
8.48516 9.80496 7.88262 0.014896 -0.007180 -0.000126
12.34874 12.64010 7.70195 -0.023761 0.000721 -0.006785
12.30831 12.77681 4.95627 -0.049454 0.000752 0.041643
18.33790 6.43368 7.41684 0.016816 -0.040939 -0.016875
18.14976 8.91637 6.47103 0.012222 -0.005158 0.018725
17.59458 4.19136 5.78658 0.003956 -0.021511 0.001154
18.02716 4.22752 3.17374 -0.002879 -0.008781 -0.033559
6.32571 8.34487 8.81343 -0.005161 -0.007311 -0.003908
6.83070 7.18965 6.14914 -0.030620 -0.000400 0.003844
3.81957 9.22506 10.08561 -0.004998 -0.012012 -0.015301
18.99541 11.43487 7.30603 0.071767 0.008053 0.174180
18.61502 12.11841 4.47913 -0.134771 -0.026774 0.050460
20.77467 12.38761 9.51245 0.103872 0.045071 -0.010916
10.63194 10.09953 5.58613 0.004787 0.005921 0.000460
9.89451 11.64991 6.00641 -0.012246 -0.003412 -0.001003
10.88372 12.09506 8.93487 0.025207 0.021217 -0.008259
10.92235 7.90772 7.80643 0.001357 -0.005714 -0.001280
10.64247 8.36692 9.50117 0.000676 -0.002842 0.005434
12.09378 8.94792 8.65738 -0.002815 -0.001720 -0.001306
14.72401 11.15642 6.16868 -0.015627 0.005971 -0.004122
13.72440 9.99247 5.26504 -0.004711 0.014248 0.005206
13.79155 9.92769 7.04123 -0.010627 0.017815 -0.008537
13.10619 13.22675 7.85385 0.006321 0.012408 0.002652
13.16034 12.94558 4.52652 0.030016 0.013247 -0.018600
6.74299 10.83275 9.51103 -0.000145 -0.008421 -0.004380
6.15094 10.45142 7.17579 0.000920 -0.007661 0.003361
4.86015 6.82513 10.31509 0.001223 0.003525 0.003402
5.93748 8.74749 11.41992 0.004589 0.002979 -0.006292
8.17161 6.51146 8.22732 -0.008086 0.002620 -0.000088
5.79921 5.87650 8.15942 -0.001256 0.001403 -0.002016
7.62287 7.67234 5.73202 0.013317 0.004348 -0.007468
5.97610 7.40690 5.64064 0.006229 -0.002335 0.002846
3.81501 10.17753 10.43976 0.001554 0.015155 0.005240
3.14030 9.10646 9.33792 0.003420 -0.000490 0.005679
17.03267 7.38171 3.95256 0.005965 0.000998 0.009138
18.67570 6.84890 4.34679 0.000907 -0.000252 -0.003809
18.28567 5.49058 7.15445 0.012245 0.023182 0.011550
15.13167 8.23607 6.27338 0.011420 -0.028739 0.006321
15.65905 8.01623 7.95735 0.000403 -0.008862 0.006335
15.19376 6.60301 6.98378 0.013705 -0.017051 0.009070
15.03136 3.68938 3.95005 0.001712 -0.005503 0.002467
15.03076 5.23448 3.06901 -0.002141 -0.000499 0.004777
14.69666 5.20865 4.81143 0.002027 -0.002245 0.002333
17.67779 3.22442 5.75202 0.005294 0.017022 -0.002414
17.63069 4.14480 2.29278 0.007925 0.004811 0.020372
20.12303 9.23891 8.11105 0.003737 -0.001693 0.007016
20.41265 9.80634 5.75104 0.004447 -0.005746 0.002532
18.36518 13.23048 9.05955 0.016969 0.009254 0.011508
18.70006 10.92788 9.88569 0.022501 0.018928 0.011652
16.78605 12.49490 6.23554 -0.019521 0.001433 0.016386
18.78897 13.88495 6.38985 -0.000879 0.005818 0.023664
18.11797 11.35432 4.02444 0.040205 0.049830 0.040784
19.56052 12.19415 4.11356 0.027577 -0.006518 -0.004379
21.41545 11.64201 9.77464 0.011905 -0.009476 0.014836
21.28465 13.16695 9.10076 -0.006610 -0.003890 0.018284
-----------------------------------------------------------------------------------
total drift: -0.020380 -0.039146 0.024723
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5221242283 eV
energy without entropy= -383.5739170615 energy(sigma->0) = -383.53938851
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.506 0.017 2.195
4 0.672 1.492 0.013 2.177
5 0.672 1.507 0.017 2.196
6 0.672 1.504 0.017 2.193
7 0.667 0.959 0.334 1.959
8 0.672 0.960 0.317 1.949
9 0.674 0.965 0.273 1.913
10 0.678 0.982 0.237 1.898
11 0.680 0.981 0.235 1.895
12 0.667 0.960 0.335 1.962
13 0.672 0.959 0.318 1.949
14 0.674 0.966 0.273 1.912
15 0.678 0.982 0.237 1.897
16 0.679 0.978 0.240 1.897
17 1.244 2.948 0.011 4.203
18 1.233 2.980 0.004 4.217
19 1.243 2.949 0.010 4.202
20 1.246 2.943 0.011 4.199
21 1.245 2.946 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 4.200
25 0.976 2.189 0.006 3.171
26 0.963 2.236 0.014 3.213
27 0.962 2.237 0.014 3.213
28 0.974 2.199 0.006 3.178
29 0.961 2.239 0.014 3.214
30 0.965 2.233 0.014 3.212
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 0.155 0.006 0.000 0.161
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.149 0.006 0.000 0.155
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 0.153
69 0.160 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 55.78 3.04 91.91
total amount of memory used by VASP MPI-rank0 1508445. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7967. 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): 317.049
User time (sec): 312.034
System time (sec): 5.015
Elapsed time (sec): 317.244
Maximum memory used (kb): 2883756.
Average memory used (kb): N/A
Minor page faults: 256791
Major page faults: 0
Voluntary context switches: 4266