iterations/neb0_image07_iter3_OUTCAR.out output for 43: 3.6A-->1.6A 715(amd-3) Si-CH2H...H2HC-Si two dimer closed (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 00:12:37
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 0.360 0.531 0.423- 31 1.10 32 1.11 8 1.86 7 1.88
2 0.373 0.422 0.570- 35 1.10 36 1.10 34 1.10 7 1.87
3 0.464 0.516 0.413- 39 1.10 37 1.11 38 1.11 8 1.85
4 0.582 0.352 0.309- 52 1.10 53 1.10 13 1.86 12 1.89
5 0.518 0.393 0.462- 55 1.08 57 1.10 56 1.11 12 1.85
6 0.505 0.252 0.267- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.341 0.498 0.534- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.416 0.573 0.419- 20 1.66 19 1.68 3 1.85 1 1.86
9 0.236 0.482 0.557- 43 1.49 42 1.49 18 1.64 25 1.74
10 0.180 0.399 0.680- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.232 0.333 0.524- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.577 0.385 0.426- 21 1.65 22 1.66 5 1.85 4 1.89
13 0.566 0.263 0.291- 24 1.67 23 1.67 4 1.86 6 1.87
14 0.643 0.505 0.459- 63 1.49 64 1.49 22 1.65 28 1.74
15 0.634 0.614 0.597- 66 1.49 65 1.50 30 1.71 28 1.77
16 0.604 0.640 0.407- 68 1.49 67 1.50 29 1.73 28 1.75
17 0.345 0.558 0.610- 33 0.98 7 1.65
18 0.288 0.476 0.526- 9 1.64 7 1.65
19 0.417 0.617 0.514- 40 0.97 8 1.68
20 0.416 0.624 0.331- 41 0.97 8 1.66
21 0.606 0.336 0.494- 54 0.98 12 1.65
22 0.600 0.460 0.431- 14 1.65 12 1.66
23 0.581 0.224 0.385- 61 0.97 13 1.67
24 0.595 0.226 0.211- 62 0.97 13 1.67
25 0.216 0.403 0.588- 9 1.74 10 1.75 11 1.76
26 0.233 0.345 0.411- 48 1.02 49 1.02 11 1.72
27 0.133 0.447 0.673- 50 1.02 51 1.02 10 1.73
28 0.628 0.586 0.486- 14 1.74 16 1.75 15 1.77
29 0.615 0.621 0.297- 69 1.02 70 1.02 16 1.73
30 0.687 0.634 0.633- 71 1.02 72 1.02 15 1.71
31 0.360 0.491 0.373- 1 1.10
32 0.335 0.568 0.401- 1 1.11
33 0.368 0.590 0.596- 17 0.98
34 0.370 0.381 0.521- 2 1.10
35 0.360 0.404 0.634- 2 1.10
36 0.409 0.433 0.578- 2 1.10
37 0.496 0.543 0.412- 3 1.11
38 0.463 0.485 0.352- 3 1.11
39 0.465 0.482 0.470- 3 1.10
40 0.442 0.647 0.524- 19 0.97
41 0.444 0.633 0.303- 20 0.97
42 0.230 0.527 0.635- 9 1.49
43 0.211 0.508 0.479- 9 1.49
44 0.167 0.327 0.688- 10 1.49
45 0.203 0.423 0.762- 10 1.49
46 0.278 0.311 0.549- 11 1.49
47 0.199 0.279 0.545- 11 1.49
48 0.260 0.369 0.383- 26 1.02
49 0.205 0.356 0.377- 26 1.02
50 0.133 0.494 0.697- 27 1.02
51 0.110 0.441 0.623- 27 1.02
52 0.562 0.383 0.263- 4 1.10
53 0.617 0.357 0.289- 4 1.10
54 0.604 0.289 0.476- 21 0.98
55 0.499 0.426 0.418- 5 1.08
56 0.516 0.415 0.530- 5 1.11
57 0.501 0.345 0.465- 5 1.10
58 0.495 0.199 0.262- 6 1.10
59 0.496 0.276 0.204- 6 1.10
60 0.484 0.275 0.320- 6 1.10
61 0.584 0.176 0.383- 23 0.97
62 0.582 0.222 0.152- 24 0.97
63 0.665 0.476 0.540- 14 1.49
64 0.675 0.505 0.383- 14 1.49
65 0.607 0.676 0.603- 15 1.50
66 0.618 0.561 0.659- 15 1.49
67 0.554 0.639 0.415- 16 1.50
68 0.621 0.709 0.426- 16 1.49
69 0.599 0.582 0.268- 29 1.02
70 0.647 0.624 0.273- 29 1.02
71 0.708 0.596 0.651- 30 1.02
72 0.704 0.673 0.606- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.360353180 0.530940870 0.423233570
0.372939300 0.421966310 0.569691200
0.464159790 0.516391410 0.412842220
0.581635750 0.351739710 0.308633300
0.517900690 0.393354790 0.461960940
0.504777320 0.252036890 0.267081230
0.341250880 0.497931350 0.534318450
0.415540570 0.573248280 0.418954150
0.236022880 0.481519420 0.556984660
0.180365530 0.398520610 0.680204790
0.231996120 0.332846920 0.524420430
0.576769010 0.385071100 0.425795980
0.565676210 0.262621790 0.290722620
0.643253990 0.505107390 0.459344840
0.634231700 0.613940490 0.596947420
0.603842830 0.639910370 0.407459800
0.344544110 0.558211490 0.609541470
0.288411650 0.475971300 0.526346280
0.417176610 0.617450370 0.514152880
0.415864190 0.623975670 0.331211840
0.605542060 0.336210960 0.493625550
0.599515250 0.460422960 0.430601950
0.580939160 0.224004880 0.384980210
0.595383330 0.225637550 0.210841650
0.216401070 0.402847910 0.588396180
0.233223320 0.345205420 0.410842480
0.132854640 0.446834470 0.673073960
0.627638900 0.586244840 0.485974470
0.614873770 0.620781010 0.297192830
0.686901840 0.633577200 0.632821650
0.359883830 0.490506780 0.373197090
0.335406820 0.568106800 0.401236370
0.368326740 0.590353300 0.596497480
0.369609320 0.380974190 0.521188860
0.360258740 0.403915000 0.634186110
0.408647710 0.432946800 0.577979640
0.496413420 0.543093480 0.412053690
0.463111340 0.485031000 0.351769060
0.465299630 0.482039020 0.470023750
0.442431700 0.646797960 0.524418130
0.444238750 0.632776010 0.302513400
0.230262610 0.527214980 0.634969690
0.210525570 0.508116550 0.479254260
0.167472430 0.326788730 0.688379230
0.203399620 0.422834910 0.762146170
0.277928260 0.311141620 0.549361380
0.198869110 0.279415760 0.544737810
0.259651800 0.369201980 0.382904830
0.204744950 0.355869220 0.376840800
0.132661240 0.494415810 0.696837530
0.110182350 0.440887450 0.623293350
0.562212170 0.383482820 0.262670530
0.616954290 0.356860130 0.289038620
0.603926010 0.289084910 0.476160310
0.499075290 0.425840470 0.417996590
0.516402330 0.415440810 0.529766690
0.500853340 0.344967440 0.464678930
0.495441610 0.198918870 0.262434780
0.495541420 0.276196030 0.203714460
0.484355310 0.274939640 0.319823720
0.583622540 0.175650860 0.382747250
0.582184680 0.221620190 0.152105720
0.665230740 0.476363780 0.539913660
0.674952140 0.504753550 0.382634110
0.606681940 0.676046450 0.603435660
0.617831800 0.560864290 0.658646220
0.554099140 0.638988960 0.415013870
0.620770710 0.708671700 0.425512240
0.598562760 0.582091830 0.267716700
0.646542630 0.624175570 0.273448560
0.708347700 0.596493990 0.650850540
0.703931810 0.672722960 0.605789510
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)
0.36035318 0.53094087 0.42323357
0.37293930 0.42196631 0.56969120
0.46415979 0.51639141 0.41284222
0.58163575 0.35173971 0.30863330
0.51790069 0.39335479 0.46196094
0.50477732 0.25203689 0.26708123
0.34125088 0.49793135 0.53431845
0.41554057 0.57324828 0.41895415
0.23602288 0.48151942 0.55698466
0.18036553 0.39852061 0.68020479
0.23199612 0.33284692 0.52442043
0.57676901 0.38507110 0.42579598
0.56567621 0.26262179 0.29072262
0.64325399 0.50510739 0.45934484
0.63423170 0.61394049 0.59694742
0.60384283 0.63991037 0.40745980
0.34454411 0.55821149 0.60954147
0.28841165 0.47597130 0.52634628
0.41717661 0.61745037 0.51415288
0.41586419 0.62397567 0.33121184
0.60554206 0.33621096 0.49362555
0.59951525 0.46042296 0.43060195
0.58093916 0.22400488 0.38498021
0.59538333 0.22563755 0.21084165
0.21640107 0.40284791 0.58839618
0.23322332 0.34520542 0.41084248
0.13285464 0.44683447 0.67307396
0.62763890 0.58624484 0.48597447
0.61487377 0.62078101 0.29719283
0.68690184 0.63357720 0.63282165
0.35988383 0.49050678 0.37319709
0.33540682 0.56810680 0.40123637
0.36832674 0.59035330 0.59649748
0.36960932 0.38097419 0.52118886
0.36025874 0.40391500 0.63418611
0.40864771 0.43294680 0.57797964
0.49641342 0.54309348 0.41205369
0.46311134 0.48503100 0.35176906
0.46529963 0.48203902 0.47002375
0.44243170 0.64679796 0.52441813
0.44423875 0.63277601 0.30251340
0.23026261 0.52721498 0.63496969
0.21052557 0.50811655 0.47925426
0.16747243 0.32678873 0.68837923
0.20339962 0.42283491 0.76214617
0.27792826 0.31114162 0.54936138
0.19886911 0.27941576 0.54473781
0.25965180 0.36920198 0.38290483
0.20474495 0.35586922 0.37684080
0.13266124 0.49441581 0.69683753
0.11018235 0.44088745 0.62329335
0.56221217 0.38348282 0.26267053
0.61695429 0.35686013 0.28903862
0.60392601 0.28908491 0.47616031
0.49907529 0.42584047 0.41799659
0.51640233 0.41544081 0.52976669
0.50085334 0.34496744 0.46467893
0.49544161 0.19891887 0.26243478
0.49554142 0.27619603 0.20371446
0.48435531 0.27493964 0.31982372
0.58362254 0.17565086 0.38274725
0.58218468 0.22162019 0.15210572
0.66523074 0.47636378 0.53991366
0.67495214 0.50475355 0.38263411
0.60668194 0.67604645 0.60343566
0.61783180 0.56086429 0.65864622
0.55409914 0.63898896 0.41501387
0.62077071 0.70867170 0.42551224
0.59856276 0.58209183 0.26771670
0.64654263 0.62417557 0.27344856
0.70834770 0.59649399 0.65085054
0.70393181 0.67272296 0.60578951
position of ions in cartesian coordinates (Angst):
10.81059540 10.61881740 6.34850355
11.18817900 8.43932620 8.54536800
13.92479370 10.32782820 6.19263330
17.44907250 7.03479420 4.62949950
15.53702070 7.86709580 6.92941410
15.14331960 5.04073780 4.00621845
10.23752640 9.95862700 8.01477675
12.46621710 11.46496560 6.28431225
7.08068640 9.63038840 8.35476990
5.41096590 7.97041220 10.20307185
6.95988360 6.65693840 7.86630645
17.30307030 7.70142200 6.38693970
16.97028630 5.25243580 4.36083930
19.29761970 10.10214780 6.89017260
19.02695100 12.27880980 8.95421130
18.11528490 12.79820740 6.11189700
10.33632330 11.16422980 9.14312205
8.65234950 9.51942600 7.89519420
12.51529830 12.34900740 7.71229320
12.47592570 12.47951340 4.96817760
18.16626180 6.72421920 7.40438325
17.98545750 9.20845920 6.45902925
17.42817480 4.48009760 5.77470315
17.86149990 4.51275100 3.16262475
6.49203210 8.05695820 8.82594270
6.99669960 6.90410840 6.16263720
3.98563920 8.93668940 10.09610940
18.82916700 11.72489680 7.28961705
18.44621310 12.41562020 4.45789245
20.60705520 12.67154400 9.49232475
10.79651490 9.81013560 5.59795635
10.06220460 11.36213600 6.01854555
11.04980220 11.80706600 8.94746220
11.08827960 7.61948380 7.81783290
10.80776220 8.07830000 9.51279165
12.25943130 8.65893600 8.66969460
14.89240260 10.86186960 6.18080535
13.89334020 9.70062000 5.27653590
13.95898890 9.64078040 7.05035625
13.27295100 12.93595920 7.86627195
13.32716250 12.65552020 4.53770100
6.90787830 10.54429960 9.52454535
6.31576710 10.16233100 7.18881390
5.02417290 6.53577460 10.32568845
6.10198860 8.45669820 11.43219255
8.33784780 6.22283240 8.24042070
5.96607330 5.58831520 8.17106715
7.78955400 7.38403960 5.74357245
6.14234850 7.11738440 5.65261200
3.97983720 9.88831620 10.45256295
3.30547050 8.81774900 9.34940025
16.86636510 7.66965640 3.94005795
18.50862870 7.13720260 4.33557930
18.11778030 5.78169820 7.14240465
14.97225870 8.51680940 6.26994885
15.49206990 8.30881620 7.94650035
15.02560020 6.89934880 6.97018395
14.86324830 3.97837740 3.93652170
14.86624260 5.52392060 3.05571690
14.53065930 5.49879280 4.79735580
17.50867620 3.51301720 5.74120875
17.46554040 4.43240380 2.28158580
19.95692220 9.52727560 8.09870490
20.24856420 10.09507100 5.73951165
18.20045820 13.52092900 9.05153490
18.53495400 11.21728580 9.87969330
16.62297420 12.77977920 6.22520805
18.62312130 14.17343400 6.38268360
17.95688280 11.64183660 4.01575050
19.39627890 12.48351140 4.10172840
21.25043100 11.92987980 9.76275810
21.11795430 13.45445920 9.08684265
--------------------------------------------------------------------------------------------------------
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 1508493. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8015. 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 2415
Maximum index for augmentation-charges 4248 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 322
total energy-change (2. order) : 0.1507465E+04 (-0.4356146E+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 = 15518.67649456
-Hartree energ DENC = -21034.64660029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.16486239
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00484781
eigenvalues EBANDS = -1046.57526548
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1507.46459556 eV
energy without entropy = 1507.46944337 energy(sigma->0) = 1507.46621149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.1257966E+04 (-0.1183000E+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 = 15518.67649456
-Hartree energ DENC = -21034.64660029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.16486239
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04975986
eigenvalues EBANDS = -2304.59562485
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 249.49884386 eV
energy without entropy = 249.44908400 energy(sigma->0) = 249.48225724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.6052048E+03 (-0.6012342E+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 = 15518.67649456
-Hartree energ DENC = -21034.64660029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.16486239
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03461000
eigenvalues EBANDS = -2909.78529258
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -355.70597373 eV
energy without entropy = -355.74058373 energy(sigma->0) = -355.71751040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7711158E+02 (-0.7678437E+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 = 15518.67649456
-Hartree energ DENC = -21034.64660029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.16486239
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03049932
eigenvalues EBANDS = -2986.89276236
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.81755419 eV
energy without entropy = -432.84805352 energy(sigma->0) = -432.82772063
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1810056E+01 (-0.1807024E+01)
number of electron 183.9999961 magnetization
augmentation part 8.2863387 magnetization
Broyden mixing:
rms(total) = 0.42645E+01 rms(broyden)= 0.42619E+01
rms(prec ) = 0.44241E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15518.67649456
-Hartree energ DENC = -21034.64660029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.16486239
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03065642
eigenvalues EBANDS = -2988.70297514
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.62760987 eV
energy without entropy = -434.65826629 energy(sigma->0) = -434.63782868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.4593610E+02 (-0.1488589E+02)
number of electron 183.9999963 magnetization
augmentation part 6.3994505 magnetization
Broyden mixing:
rms(total) = 0.20844E+01 rms(broyden)= 0.20836E+01
rms(prec ) = 0.21223E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1527
1.1527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15518.67649456
-Hartree energ DENC = -21460.53170438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.43544624
PAW double counting = 10137.03916036 -9991.55132109
entropy T*S EENTRO = 0.04540730
eigenvalues EBANDS = -2537.04670118
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.69151259 eV
energy without entropy = -388.73691989 energy(sigma->0) = -388.70664836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.3501360E+01 (-0.1279134E+01)
number of electron 183.9999963 magnetization
augmentation part 6.1039741 magnetization
Broyden mixing:
rms(total) = 0.10401E+01 rms(broyden)= 0.10399E+01
rms(prec ) = 0.10652E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2905
1.2905 1.2905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15518.67649456
-Hartree energ DENC = -21601.75627180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.66808429
PAW double counting = 15067.68937091 -14922.93436537
entropy T*S EENTRO = 0.04674561
eigenvalues EBANDS = -2399.82191671
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.19015291 eV
energy without entropy = -385.23689853 energy(sigma->0) = -385.20573479
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1414243E+01 (-0.2626398E+00)
number of electron 183.9999962 magnetization
augmentation part 6.1979391 magnetization
Broyden mixing:
rms(total) = 0.42947E+00 rms(broyden)= 0.42940E+00
rms(prec ) = 0.44772E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4709
2.2635 1.0745 1.0745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15518.67649456
-Hartree energ DENC = -21672.08575327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.62021140
PAW double counting = 17303.17319948 -17158.63333979
entropy T*S EENTRO = 0.01594213
eigenvalues EBANDS = -2331.78436980
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.77590970 eV
energy without entropy = -383.79185182 energy(sigma->0) = -383.78122374
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5629396E+00 (-0.6077839E-01)
number of electron 183.9999961 magnetization
augmentation part 6.1695707 magnetization
Broyden mixing:
rms(total) = 0.10356E+00 rms(broyden)= 0.10346E+00
rms(prec ) = 0.12274E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4093
2.2646 1.0413 1.0413 1.2901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15518.67649456
-Hartree energ DENC = -21751.93391787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.75898373
PAW double counting = 18974.57041375 -18830.32987584
entropy T*S EENTRO = 0.03316230
eigenvalues EBANDS = -2255.22993631
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.21297009 eV
energy without entropy = -383.24613238 energy(sigma->0) = -383.22402419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.5538461E-01 (-0.2886747E-01)
number of electron 183.9999963 magnetization
augmentation part 6.1568748 magnetization
Broyden mixing:
rms(total) = 0.10583E+00 rms(broyden)= 0.10560E+00
rms(prec ) = 0.12202E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2108
2.2743 1.3008 1.0083 1.0083 0.4622
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15518.67649456
-Hartree energ DENC = -21774.81440350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.37635050
PAW double counting = 19044.92071955 -18900.63020420
entropy T*S EENTRO = 0.04145223
eigenvalues EBANDS = -2232.96970021
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.15758547 eV
energy without entropy = -383.19903771 energy(sigma->0) = -383.17140289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.1550432E-01 (-0.1920551E-01)
number of electron 183.9999962 magnetization
augmentation part 6.1556264 magnetization
Broyden mixing:
rms(total) = 0.70475E-01 rms(broyden)= 0.70187E-01
rms(prec ) = 0.84578E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1386
2.2554 1.3924 1.0216 1.0216 0.7947 0.3458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15518.67649456
-Hartree energ DENC = -21779.44779174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.47516943
PAW double counting = 19052.49607155 -18908.18772461
entropy T*S EENTRO = 0.04438392
eigenvalues EBANDS = -2228.44038984
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.14208115 eV
energy without entropy = -383.18646507 energy(sigma->0) = -383.15687579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.1418690E-01 (-0.2241614E-02)
number of electron 183.9999962 magnetization
augmentation part 6.1557822 magnetization
Broyden mixing:
rms(total) = 0.49618E-01 rms(broyden)= 0.49589E-01
rms(prec ) = 0.64005E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2616
2.3267 2.3267 1.1177 1.1177 0.7761 0.7761 0.3900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15518.67649456
-Hartree energ DENC = -21789.04558175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.65100461
PAW double counting = 19048.67018837 -18904.32391361
entropy T*S EENTRO = 0.04415833
eigenvalues EBANDS = -2219.04195036
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.12789425 eV
energy without entropy = -383.17205259 energy(sigma->0) = -383.14261370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.1115607E-01 (-0.1197598E-01)
number of electron 183.9999962 magnetization
augmentation part 6.1559907 magnetization
Broyden mixing:
rms(total) = 0.66358E-01 rms(broyden)= 0.66099E-01
rms(prec ) = 0.75547E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1737
2.3545 2.3545 1.1434 1.1434 0.9421 0.7568 0.3476 0.3476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15518.67649456
-Hartree energ DENC = -21811.30145526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.03151016
PAW double counting = 19019.79307006 -18875.37335310
entropy T*S EENTRO = 0.04469064
eigenvalues EBANDS = -2197.22940085
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.11673818 eV
energy without entropy = -383.16142882 energy(sigma->0) = -383.13163506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.6059173E-02 (-0.4574304E-02)
number of electron 183.9999962 magnetization
augmentation part 6.1541053 magnetization
Broyden mixing:
rms(total) = 0.33762E-01 rms(broyden)= 0.33574E-01
rms(prec ) = 0.42752E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2041
2.6532 2.6532 1.0874 1.0874 1.0420 1.0420 0.4832 0.4832 0.3056
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15518.67649456
-Hartree energ DENC = -21815.92067336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11986664
PAW double counting = 19023.90237388 -18879.48000053
entropy T*S EENTRO = 0.04440029
eigenvalues EBANDS = -2192.69484608
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.11067901 eV
energy without entropy = -383.15507929 energy(sigma->0) = -383.12547910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.3175861E-02 (-0.6726256E-03)
number of electron 183.9999962 magnetization
augmentation part 6.1525395 magnetization
Broyden mixing:
rms(total) = 0.20038E-01 rms(broyden)= 0.19896E-01
rms(prec ) = 0.26882E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2366
3.0838 2.5453 1.1246 1.1246 1.1270 1.1270 0.9991 0.4692 0.4692 0.2958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15518.67649456
-Hartree energ DENC = -21827.25288884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29296415
PAW double counting = 19009.41484513 -18864.97263783
entropy T*S EENTRO = 0.04516856
eigenvalues EBANDS = -2181.55950620
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.11385487 eV
energy without entropy = -383.15902343 energy(sigma->0) = -383.12891105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.8102641E-02 (-0.3540442E-03)
number of electron 183.9999962 magnetization
augmentation part 6.1507273 magnetization
Broyden mixing:
rms(total) = 0.13676E-01 rms(broyden)= 0.13672E-01
rms(prec ) = 0.19096E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2917
3.4051 2.5275 1.4386 1.4386 1.1046 1.1046 0.9738 0.9738 0.4721 0.4721
0.2974
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15518.67649456
-Hartree energ DENC = -21834.48018231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36724540
PAW double counting = 18997.05396630 -18852.60480652
entropy T*S EENTRO = 0.04543465
eigenvalues EBANDS = -2174.42181518
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.12195751 eV
energy without entropy = -383.16739216 energy(sigma->0) = -383.13710239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) :-0.1495127E-01 (-0.5161343E-03)
number of electron 183.9999962 magnetization
augmentation part 6.1504076 magnetization
Broyden mixing:
rms(total) = 0.13514E-01 rms(broyden)= 0.13470E-01
rms(prec ) = 0.16606E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3993
4.4556 2.5173 2.2474 1.0912 1.0912 1.1677 1.1677 0.9112 0.9112 0.4669
0.4669 0.2975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15518.67649456
-Hartree energ DENC = -21843.34127485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42956622
PAW double counting = 18981.84518943 -18837.39253600
entropy T*S EENTRO = 0.04730885
eigenvalues EBANDS = -2165.64336259
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13690878 eV
energy without entropy = -383.18421763 energy(sigma->0) = -383.15267840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.8382552E-02 (-0.3083998E-03)
number of electron 183.9999962 magnetization
augmentation part 6.1498862 magnetization
Broyden mixing:
rms(total) = 0.92704E-02 rms(broyden)= 0.92351E-02
rms(prec ) = 0.10836E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3243
4.5271 2.5135 2.2819 1.1073 1.1073 1.1574 1.1574 0.8947 0.8947 0.4670
0.4670 0.2970 0.3442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15518.67649456
-Hartree energ DENC = -21849.44347654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.47160413
PAW double counting = 18973.11388536 -18828.66005482
entropy T*S EENTRO = 0.04879170
eigenvalues EBANDS = -2159.59424133
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.14529133 eV
energy without entropy = -383.19408304 energy(sigma->0) = -383.16155523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.3067304E-02 (-0.8134653E-04)
number of electron 183.9999962 magnetization
augmentation part 6.1496595 magnetization
Broyden mixing:
rms(total) = 0.10024E-01 rms(broyden)= 0.10016E-01
rms(prec ) = 0.11453E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2996
4.5799 2.4918 2.3451 1.0995 1.0995 1.1330 1.1330 0.9241 0.9241 0.6163
0.6163 0.4671 0.4671 0.2975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15518.67649456
-Hartree energ DENC = -21850.21267713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.47167712
PAW double counting = 18974.20009403 -18829.74659800
entropy T*S EENTRO = 0.04976862
eigenvalues EBANDS = -2158.82882342
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.14835864 eV
energy without entropy = -383.19812726 energy(sigma->0) = -383.16494818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1182739E-02 (-0.1480035E-04)
number of electron 183.9999962 magnetization
augmentation part 6.1498084 magnetization
Broyden mixing:
rms(total) = 0.95144E-02 rms(broyden)= 0.95123E-02
rms(prec ) = 0.11006E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2136
4.5801 2.4918 2.3451 1.0994 1.0994 1.1329 1.1329 0.9241 0.9241 0.6172
0.6172 0.4671 0.4671 0.2975 0.0086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15518.67649456
-Hartree energ DENC = -21850.57189068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.47208044
PAW double counting = 18976.18559723 -18831.73177688
entropy T*S EENTRO = 0.05038721
eigenvalues EBANDS = -2158.47213884
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.14954138 eV
energy without entropy = -383.19992859 energy(sigma->0) = -383.16633711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.6931589E-03 (-0.6343840E-05)
number of electron 183.9999962 magnetization
augmentation part 6.1497963 magnetization
Broyden mixing:
rms(total) = 0.93489E-02 rms(broyden)= 0.93481E-02
rms(prec ) = 0.10875E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2341
4.5796 2.4945 2.3365 0.8372 1.1029 1.1029 1.1344 1.1344 0.9215 0.9215
0.7570 0.7570 0.4671 0.4671 0.2974 0.4351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15518.67649456
-Hartree energ DENC = -21850.71604670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.47128289
PAW double counting = 18976.86397428 -18832.41001756
entropy T*S EENTRO = 0.05083986
eigenvalues EBANDS = -2158.32846746
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.15023453 eV
energy without entropy = -383.20107440 energy(sigma->0) = -383.16718115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) : 0.8671132E-04 (-0.1979718E-05)
number of electron 183.9999962 magnetization
augmentation part 6.1497901 magnetization
Broyden mixing:
rms(total) = 0.92389E-02 rms(broyden)= 0.92388E-02
rms(prec ) = 0.10755E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2116
4.6004 2.4973 2.3074 1.3393 1.1093 1.1093 1.1372 1.1372 0.9277 0.9277
0.7947 0.7947 0.4672 0.4672 0.2974 0.4491 0.2347
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15518.67649456
-Hartree energ DENC = -21850.69796982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.47144384
PAW double counting = 18976.67639832 -18832.22247084
entropy T*S EENTRO = 0.05071628
eigenvalues EBANDS = -2158.34646575
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.15014782 eV
energy without entropy = -383.20086410 energy(sigma->0) = -383.16705325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) : 0.1405318E-03 (-0.2427923E-05)
number of electron 183.9999962 magnetization
augmentation part 6.1498111 magnetization
Broyden mixing:
rms(total) = 0.90145E-02 rms(broyden)= 0.90142E-02
rms(prec ) = 0.10488E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3449
4.9044 2.7524 2.4764 2.4764 1.2257 1.2257 1.0063 1.0063 1.0624 1.0624
1.0546 0.8756 0.7282 0.7282 0.4672 0.4672 0.2974 0.3922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15518.67649456
-Hartree energ DENC = -21850.68419525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.47183258
PAW double counting = 18975.91035538 -18831.45635377
entropy T*S EENTRO = 0.05029090
eigenvalues EBANDS = -2158.36013727
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.15000729 eV
energy without entropy = -383.20029819 energy(sigma->0) = -383.16677092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 388
total energy-change (2. order) :-0.3831265E-02 (-0.1463876E-03)
number of electron 183.9999962 magnetization
augmentation part 6.1498432 magnetization
Broyden mixing:
rms(total) = 0.60982E-02 rms(broyden)= 0.60581E-02
rms(prec ) = 0.69467E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4125
5.6270 2.9032 2.5739 2.5739 1.5903 1.5903 1.2011 1.1105 1.1105 0.9734
0.9734 0.7727 0.7727 0.7080 0.7080 0.4672 0.4672 0.2974 0.4173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15518.67649456
-Hartree energ DENC = -21851.78756568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.47569755
PAW double counting = 18976.32576829 -18831.87195604
entropy T*S EENTRO = 0.04684002
eigenvalues EBANDS = -2157.26082284
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.15383856 eV
energy without entropy = -383.20067858 energy(sigma->0) = -383.16945190
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.6557345E-02 (-0.1009331E-03)
number of electron 183.9999962 magnetization
augmentation part 6.1499537 magnetization
Broyden mixing:
rms(total) = 0.70875E-02 rms(broyden)= 0.70833E-02
rms(prec ) = 0.75161E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4286
6.1719 3.2620 2.7651 2.5416 1.5655 1.5655 1.2266 0.9285 0.9285 1.0095
1.0095 0.9498 0.9498 0.7024 0.7024 0.6595 0.4672 0.4672 0.2974 0.4015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15518.67649456
-Hartree energ DENC = -21853.24505199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.47053632
PAW double counting = 18980.39444525 -18835.93904234
entropy T*S EENTRO = 0.04639956
eigenvalues EBANDS = -2155.80588285
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.16039590 eV
energy without entropy = -383.20679546 energy(sigma->0) = -383.17586242
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) :-0.2079219E-02 (-0.2445584E-04)
number of electron 183.9999962 magnetization
augmentation part 6.1498613 magnetization
Broyden mixing:
rms(total) = 0.73679E-02 rms(broyden)= 0.73606E-02
rms(prec ) = 0.75890E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4763
6.7514 3.4439 3.0038 2.2857 1.7930 1.2437 1.2437 1.3482 1.3482 1.1192
1.1192 0.8807 0.8807 0.7954 0.7954 0.6538 0.6538 0.4672 0.4672 0.2974
0.4109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15518.67649456
-Hartree energ DENC = -21853.61268309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.46983665
PAW double counting = 18979.58204200 -18835.12642076
entropy T*S EENTRO = 0.04453064
eigenvalues EBANDS = -2155.43798071
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.16247512 eV
energy without entropy = -383.20700576 energy(sigma->0) = -383.17731867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1951829E-02 (-0.2432582E-04)
number of electron 183.9999962 magnetization
augmentation part 6.1499242 magnetization
Broyden mixing:
rms(total) = 0.55109E-02 rms(broyden)= 0.55067E-02
rms(prec ) = 0.57060E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5143
7.1291 3.5423 3.3797 2.2119 2.0614 1.4888 1.4888 1.1847 1.1847 1.1528
1.1528 0.9628 0.9628 0.8270 0.8270 0.7275 0.7275 0.6635 0.4672 0.4672
0.2974 0.4083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15518.67649456
-Hartree energ DENC = -21853.79146176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.46484777
PAW double counting = 18976.24691818 -18831.79054623
entropy T*S EENTRO = 0.04326366
eigenvalues EBANDS = -2155.25564873
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.16442695 eV
energy without entropy = -383.20769061 energy(sigma->0) = -383.17884817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.2998097E-02 (-0.2958791E-04)
number of electron 183.9999962 magnetization
augmentation part 6.1499440 magnetization
Broyden mixing:
rms(total) = 0.36250E-02 rms(broyden)= 0.36188E-02
rms(prec ) = 0.37412E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5240
7.3695 3.5344 3.6634 2.2679 2.2679 1.5782 1.2073 1.2073 1.2587 1.2587
1.0515 1.0515 0.9561 0.9561 0.7883 0.7883 0.8341 0.6857 0.6857 0.4672
0.4672 0.2974 0.4092
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15518.67649456
-Hartree energ DENC = -21853.89506700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.45968755
PAW double counting = 18978.37149134 -18833.91486914
entropy T*S EENTRO = 0.04222560
eigenvalues EBANDS = -2155.14909354
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.16742505 eV
energy without entropy = -383.20965064 energy(sigma->0) = -383.18150025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7795236E-03 (-0.1648200E-04)
number of electron 183.9999962 magnetization
augmentation part 6.1498689 magnetization
Broyden mixing:
rms(total) = 0.41162E-02 rms(broyden)= 0.41154E-02
rms(prec ) = 0.41996E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5198
7.5399 3.5490 3.8045 2.2717 2.1378 2.1378 1.2795 1.2795 1.2124 1.1134
1.1134 0.9575 0.9575 0.8388 0.8388 0.8828 0.8828 0.6910 0.6910 0.6547
0.4672 0.4672 0.2974 0.4086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15518.67649456
-Hartree energ DENC = -21853.99049358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.45919779
PAW double counting = 18980.94218601 -18836.48568996
entropy T*S EENTRO = 0.04225526
eigenvalues EBANDS = -2155.05386025
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.16820457 eV
energy without entropy = -383.21045983 energy(sigma->0) = -383.18228966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.4672565E-03 (-0.2112667E-05)
number of electron 183.9999962 magnetization
augmentation part 6.1498705 magnetization
Broyden mixing:
rms(total) = 0.33419E-02 rms(broyden)= 0.33409E-02
rms(prec ) = 0.34002E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5866
8.1833 3.5673 4.5648 2.5538 2.5538 1.5490 1.5490 1.3133 1.3133 1.0131
1.0131 1.1149 1.1149 1.0165 0.9317 0.9317 0.7876 0.7876 0.7623 0.7016
0.7016 0.4672 0.4672 0.2974 0.4089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15518.67649456
-Hartree energ DENC = -21853.98978938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.45840463
PAW double counting = 18981.63695663 -18837.18041470
entropy T*S EENTRO = 0.04205055
eigenvalues EBANDS = -2155.05407972
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.16867183 eV
energy without entropy = -383.21072238 energy(sigma->0) = -383.18268868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.6473387E-03 (-0.6471547E-05)
number of electron 183.9999962 magnetization
augmentation part 6.1498802 magnetization
Broyden mixing:
rms(total) = 0.24889E-02 rms(broyden)= 0.24880E-02
rms(prec ) = 0.25359E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5699
8.2459 4.7058 3.5747 2.5971 2.5971 1.5777 1.5777 1.2729 1.2729 1.0072
1.0072 1.1548 1.0880 1.0880 1.0088 1.0088 0.7982 0.7982 0.2974 0.4672
0.4672 0.6987 0.6987 0.7497 0.6484 0.4088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15518.67649456
-Hartree energ DENC = -21853.98581575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.45745815
PAW double counting = 18982.47998013 -18838.02332993
entropy T*S EENTRO = 0.04154802
eigenvalues EBANDS = -2155.05735994
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.16931917 eV
energy without entropy = -383.21086719 energy(sigma->0) = -383.18316851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.1364636E-03 (-0.4864072E-05)
number of electron 183.9999962 magnetization
augmentation part 6.1498699 magnetization
Broyden mixing:
rms(total) = 0.22974E-02 rms(broyden)= 0.22970E-02
rms(prec ) = 0.23627E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5227
8.2720 4.7371 3.5776 2.6141 2.6141 1.6115 1.6115 1.2454 1.2454 0.9992
0.9992 1.1226 1.1226 1.0919 1.0052 1.0052 0.8015 0.8015 0.7574 0.7014
0.7014 0.4672 0.4672 0.2974 0.5558 0.4086 0.2790
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15518.67649456
-Hartree energ DENC = -21853.95767233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.45762754
PAW double counting = 18982.21418250 -18837.75762328
entropy T*S EENTRO = 0.04125228
eigenvalues EBANDS = -2155.08542249
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.16945563 eV
energy without entropy = -383.21070791 energy(sigma->0) = -383.18320639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 268
total energy-change (2. order) :-0.2904953E-04 (-0.1364728E-05)
number of electron 183.9999962 magnetization
augmentation part 6.1498530 magnetization
Broyden mixing:
rms(total) = 0.25083E-02 rms(broyden)= 0.25082E-02
rms(prec ) = 0.25796E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4807
8.2698 4.7592 3.5795 2.6178 2.6178 1.5997 1.5997 1.2385 1.2385 1.0156
1.0156 1.1167 1.1167 1.1100 0.9942 0.9942 0.8003 0.8003 0.7531 0.7032
0.7032 0.4672 0.4672 0.2974 0.5866 0.4088 0.2948 0.2948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15518.67649456
-Hartree energ DENC = -21853.94573013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.45767031
PAW double counting = 18982.13072891 -18837.67417402
entropy T*S EENTRO = 0.04114740
eigenvalues EBANDS = -2155.09732730
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.16948468 eV
energy without entropy = -383.21063208 energy(sigma->0) = -383.18320048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) : 0.9614736E-05 (-0.2613032E-06)
number of electron 183.9999962 magnetization
augmentation part 6.1498530 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15518.67649456
-Hartree energ DENC = -21853.95697810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.45768228
PAW double counting = 18982.21814089 -18837.76159316
entropy T*S EENTRO = 0.04122805
eigenvalues EBANDS = -2155.08615516
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.16947506 eV
energy without entropy = -383.21070311 energy(sigma->0) = -383.18321775
--------------------------------------------------------------------------------------------------------
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 -57.5956 2 -57.5366 3 -57.9225 4 -57.6992 5 -57.5097
6 -58.0391 7 -93.1718 8 -93.4209 9 -93.3069 10 -93.0247
11 -92.9783 12 -93.2233 13 -93.5987 14 -93.2823 15 -93.0542
16 -93.1639 17 -79.4762 18 -79.9271 19 -80.3797 20 -80.1229
21 -79.5415 22 -79.9133 23 -80.5126 24 -80.2901 25 -72.1940
26 -72.3720 27 -72.5152 28 -72.1476 29 -72.6164 30 -72.4258
31 -41.7058 32 -41.6187 33 -43.5274 34 -41.3523 35 -41.2955
36 -41.3809 37 -41.7535 38 -41.8211 39 -41.7951 40 -44.7186
41 -44.5473 42 -40.0615 43 -39.9611 44 -40.0237 45 -40.0195
46 -39.9300 47 -40.0088 48 -43.0846 49 -43.0970 50 -43.2133
51 -43.2244 52 -41.8323 53 -41.7286 54 -43.6261 55 -41.6565
56 -41.3841 57 -41.5025 58 -41.8189 59 -41.8778 60 -41.8126
61 -44.8203 62 -44.7236 63 -40.0745 64 -40.0029 65 -40.1086
66 -40.0835 67 -40.1436 68 -40.1578 69 -43.3262 70 -43.2996
71 -43.1439 72 -43.1521
E-fermi : -5.3662 XC(G=0): -1.0511 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0729 2.00000
2 -24.8921 2.00000
3 -24.5078 2.00000
4 -24.3867 2.00000
5 -24.2446 2.00000
6 -24.2140 2.00000
7 -23.7197 2.00000
8 -23.6870 2.00000
9 -20.8037 2.00000
10 -20.7024 2.00000
11 -20.5812 2.00000
12 -20.5162 2.00000
13 -19.7941 2.00000
14 -19.7555 2.00000
15 -17.4791 2.00000
16 -17.2887 2.00000
17 -16.9399 2.00000
18 -16.7170 2.00000
19 -16.4406 2.00000
20 -16.2847 2.00000
21 -13.7502 2.00000
22 -13.7325 2.00000
23 -13.4614 2.00000
24 -13.3250 2.00000
25 -13.0151 2.00000
26 -12.9904 2.00000
27 -12.5444 2.00000
28 -12.4210 2.00000
29 -12.3929 2.00000
30 -12.3421 2.00000
31 -11.8241 2.00000
32 -11.7683 2.00000
33 -11.7075 2.00000
34 -11.6251 2.00000
35 -11.5516 2.00000
36 -11.4926 2.00000
37 -10.7170 2.00000
38 -10.6659 2.00000
39 -10.4796 2.00000
40 -10.3179 2.00000
41 -10.1135 2.00000
42 -10.0407 2.00000
43 -9.8956 2.00000
44 -9.8450 2.00000
45 -9.8208 2.00000
46 -9.8139 2.00000
47 -9.7530 2.00000
48 -9.6587 2.00000
49 -9.5109 2.00000
50 -9.4823 2.00000
51 -9.4084 2.00000
52 -9.3589 2.00000
53 -9.2290 2.00000
54 -9.1734 2.00000
55 -9.1264 2.00000
56 -9.0915 2.00000
57 -8.8570 2.00000
58 -8.8209 2.00000
59 -8.7355 2.00000
60 -8.6683 2.00000
61 -8.6356 2.00000
62 -8.4659 2.00000
63 -8.3153 2.00000
64 -8.2652 2.00000
65 -8.2274 2.00000
66 -8.1485 2.00000
67 -8.0421 2.00000
68 -7.9704 2.00000
69 -7.8571 2.00000
70 -7.7772 2.00000
71 -7.7337 2.00000
72 -7.5756 2.00000
73 -7.4886 2.00000
74 -7.4106 2.00000
75 -7.3268 2.00000
76 -7.2683 2.00000
77 -7.2089 2.00000
78 -7.1410 2.00000
79 -7.0450 2.00000
80 -7.0303 2.00000
81 -6.8828 2.00000
82 -6.8300 2.00000
83 -6.7397 2.00000
84 -6.5751 2.00000
85 -6.2769 2.00000
86 -6.2674 2.00000
87 -6.0369 2.00002
88 -5.9979 2.00008
89 -5.8012 2.00874
90 -5.5908 2.06723
91 -5.5501 2.02921
92 -5.4994 1.89472
93 -0.9533 -0.00000
94 -0.6902 -0.00000
95 -0.5699 -0.00000
96 -0.4714 -0.00000
97 -0.2979 -0.00000
98 -0.2655 -0.00000
99 -0.1140 -0.00000
100 -0.0268 0.00000
101 0.0493 0.00000
102 0.1866 0.00000
103 0.2145 0.00000
104 0.2377 0.00000
105 0.2984 0.00000
106 0.3487 0.00000
107 0.4033 0.00000
108 0.4130 0.00000
109 0.4860 0.00000
110 0.5094 0.00000
111 0.5241 0.00000
112 0.5566 0.00000
113 0.6155 0.00000
114 0.6730 0.00000
115 0.6994 0.00000
116 0.7110 0.00000
117 0.7300 0.00000
118 0.7636 0.00000
119 0.8016 0.00000
120 0.8389 0.00000
121 0.8540 0.00000
122 0.8812 0.00000
123 0.8993 0.00000
124 0.9168 0.00000
125 0.9583 0.00000
126 1.0176 0.00000
127 1.0250 0.00000
128 1.0547 0.00000
129 1.0776 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.181 13.538 0.000 -0.003 -0.001 -0.000 0.010 0.004
13.538 18.001 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.316 -0.002 0.003 8.446 0.005 -0.005
-0.003 -0.004 -0.002 -4.312 -0.001 0.005 8.439 0.002
-0.001 -0.002 0.003 -0.001 -4.313 -0.005 0.002 8.440
-0.000 -0.001 8.446 0.005 -0.005 -18.663 -0.009 0.010
0.010 0.014 0.005 8.439 0.002 -0.009 -18.649 -0.004
0.004 0.006 -0.005 0.002 8.440 0.010 -0.004 -18.650
total augmentation occupancy for first ion, spin component: 1
7.265 -3.079 0.017 -0.193 -0.115 0.002 -0.030 -0.018
-3.079 1.331 -0.012 0.155 0.085 -0.001 0.017 0.010
0.017 -0.012 1.592 -0.006 0.004 0.136 0.005 -0.006
-0.193 0.155 -0.006 1.598 -0.007 0.005 0.128 0.002
-0.115 0.085 0.004 -0.007 1.593 -0.006 0.002 0.128
0.002 -0.001 0.136 0.005 -0.006 0.012 0.001 -0.001
-0.030 0.017 0.005 0.128 0.002 0.001 0.011 0.000
-0.018 0.010 -0.006 0.002 0.128 -0.001 0.000 0.011
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 3110.80401 5749.26110 6658.59909 1157.00830 1095.98908 -994.31012
Hartree 5165.40880 7776.42976 8912.10666 942.94921 933.94390 -949.36140
E(xc) -724.32340 -723.75800 -724.40157 0.59296 0.39899 0.01380
Local -10256.28574-15488.04648-17576.44075 -2058.09680 -2016.92170 1956.19876
n-local -62.90652 -63.75976 -66.42715 0.27876 0.46811 1.07351
augment 10.02373 9.31141 11.92270 -2.13371 -0.58201 -0.50283
Kinetic 2735.20443 2719.05898 2759.96119 -42.54646 -13.94858 -12.46129
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.3119504 -8.7402384 -11.9170859 -1.9477341 -0.6522133 0.6504266
in kB -1.6577107 -1.5559346 -2.1214761 -0.3467350 -0.1161068 0.1157888
external PRESSURE = -1.7783738 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
-----------------------------------------------------------------------------------------------
0.985E+02 -.177E+02 0.116E+03 -.971E+02 0.176E+02 -.112E+03 -.138E+01 0.163E+00 -.338E+01 0.179E-03 -.519E-04 -.264E-03
-.181E+02 0.129E+03 -.826E+02 0.164E+02 -.126E+03 0.818E+02 0.175E+01 -.248E+01 0.787E+00 0.315E-03 0.190E-03 0.111E-02
-.244E+02 -.670E+01 0.466E+02 0.221E+02 0.849E+01 -.459E+02 0.240E+01 -.173E+01 -.860E+00 0.330E-03 -.316E-03 -.307E-03
-.737E+02 -.430E+01 0.127E+03 0.725E+02 0.280E+01 -.124E+03 0.110E+01 0.149E+01 -.329E+01 -.371E-03 0.306E-03 -.292E-03
0.598E+02 0.615E+02 -.693E+02 -.570E+02 -.613E+02 0.683E+02 -.249E+01 -.430E+00 0.153E+01 -.738E-04 -.197E-03 0.681E-03
0.114E+03 0.962E+02 0.770E+02 -.111E+03 -.960E+02 -.761E+02 -.295E+01 -.201E+00 -.837E+00 0.770E-03 0.689E-03 -.734E-04
0.186E+02 0.212E+02 -.467E+01 -.150E+02 -.214E+02 0.460E+01 -.352E+01 0.161E+00 0.664E-01 -.457E-03 -.752E-03 -.300E-03
0.194E+02 -.313E+02 0.574E+02 -.185E+02 0.278E+02 -.584E+02 -.119E+01 0.363E+01 0.984E+00 0.375E-03 -.441E-03 -.383E-03
0.178E+03 -.127E+03 -.130E+02 -.181E+03 0.129E+03 0.136E+02 0.239E+01 -.202E+01 -.621E+00 -.335E-03 -.289E-02 0.759E-03
0.947E+02 0.766E+02 -.135E+03 -.951E+02 -.774E+02 0.137E+03 0.394E+00 0.863E+00 -.221E+01 -.707E-03 0.326E-02 -.261E-02
0.660E+02 0.185E+03 -.168E+02 -.654E+02 -.187E+03 0.161E+02 -.539E+00 0.235E+01 0.700E+00 -.519E-03 0.376E-02 -.107E-03
-.138E+02 0.404E+02 0.806E+01 0.113E+02 -.431E+02 -.814E+01 0.276E+01 0.268E+01 0.340E-01 -.631E-03 -.128E-02 0.159E-03
0.790E+01 0.566E+02 0.794E+02 -.103E+02 -.546E+02 -.804E+02 0.245E+01 -.197E+01 0.923E+00 -.410E-03 0.136E-03 -.178E-03
-.239E+03 0.102E+02 -.196E+02 0.242E+03 -.102E+02 0.203E+02 -.327E+01 0.882E-01 -.823E+00 0.183E-02 -.269E-02 0.116E-02
-.174E+02 -.779E+02 -.133E+03 0.168E+02 0.785E+02 0.136E+03 0.517E+00 -.667E+00 -.259E+01 0.854E-02 0.234E-02 0.467E-02
-.140E+02 -.184E+03 0.198E+02 0.133E+02 0.185E+03 -.204E+02 0.696E+00 -.150E+01 0.504E+00 -.473E-02 0.392E-02 0.107E-01
0.119E+03 -.188E+03 -.280E+03 -.144E+03 0.186E+03 0.308E+03 0.251E+02 0.148E+01 -.286E+02 0.437E-03 -.108E-02 0.806E-03
0.153E+03 -.280E+01 0.462E+02 -.152E+03 -.714E+01 -.573E+02 -.974E+00 0.993E+01 0.110E+02 -.120E-02 -.813E-03 0.720E-03
0.386E+01 -.258E+03 -.166E+03 -.330E+02 0.250E+03 0.184E+03 0.292E+02 0.781E+01 -.172E+02 0.964E-03 -.970E-03 -.579E-03
0.945E+02 -.240E+03 0.246E+03 -.130E+03 0.252E+03 -.253E+03 0.355E+02 -.117E+02 0.717E+01 0.145E-02 -.111E-02 -.708E-03
-.235E+03 0.148E+03 -.256E+03 0.253E+03 -.131E+03 0.285E+03 -.179E+02 -.173E+02 -.290E+02 -.102E-02 -.156E-03 0.857E-03
-.112E+03 -.573E+02 0.229E+02 0.100E+03 0.681E+02 -.294E+02 0.123E+02 -.108E+02 0.642E+01 -.620E-03 -.203E-02 0.599E-03
-.103E+03 0.261E+03 -.138E+03 0.108E+03 -.237E+03 0.164E+03 -.482E+01 -.246E+02 -.251E+02 -.529E-03 0.405E-03 0.139E-02
-.209E+03 0.187E+03 0.207E+03 0.242E+03 -.198E+03 -.193E+03 -.334E+02 0.104E+02 -.143E+02 -.371E-03 0.123E-02 0.357E-03
0.134E+03 0.642E+02 -.548E+02 -.133E+03 -.658E+02 0.554E+02 -.267E+00 0.156E+01 -.629E+00 -.901E-03 0.118E-02 -.235E-03
0.108E+03 0.134E+03 0.161E+03 -.105E+03 -.149E+03 -.158E+03 -.238E+01 0.153E+02 -.262E+01 -.326E-03 0.887E-03 0.886E-03
0.212E+03 -.302E+02 -.702E+02 -.212E+03 0.206E+02 0.795E+02 -.324E+00 0.962E+01 -.931E+01 0.170E-02 -.370E-03 -.202E-03
-.117E+03 -.102E+03 -.423E+02 0.118E+03 0.103E+03 0.425E+02 -.634E+00 -.812E+00 -.620E-01 -.499E-03 -.188E-02 0.621E-02
-.867E+02 -.135E+03 0.180E+03 0.786E+02 0.149E+03 -.180E+03 0.797E+01 -.137E+02 0.796E-01 0.177E-02 -.255E-02 0.750E-03
-.178E+03 -.952E+02 -.126E+03 0.168E+03 0.990E+02 0.136E+03 0.102E+02 -.375E+01 -.106E+02 -.586E-03 0.438E-03 0.309E-02
0.225E+02 0.430E+02 0.691E+02 -.227E+02 -.469E+02 -.727E+02 0.121E+00 0.384E+01 0.360E+01 0.965E-04 0.138E-03 0.261E-04
0.672E+02 -.542E+02 0.447E+02 -.708E+02 0.577E+02 -.463E+02 0.359E+01 -.352E+01 0.161E+01 0.188E-03 -.227E-03 0.139E-04
-.375E+02 -.854E+02 -.294E+02 0.433E+02 0.908E+02 0.280E+02 -.581E+01 -.539E+01 0.143E+01 0.562E-03 0.233E-03 -.170E-04
0.452E+01 0.729E+02 0.258E+02 -.501E+01 -.769E+02 -.293E+02 0.485E+00 0.404E+01 0.350E+01 0.141E-03 0.118E-03 0.111E-03
0.137E+02 0.445E+02 -.730E+02 -.155E+02 -.463E+02 0.777E+02 0.185E+01 0.179E+01 -.474E+01 0.611E-04 0.827E-04 0.531E-03
-.504E+02 0.162E+02 -.329E+02 0.556E+02 -.152E+02 0.336E+02 -.521E+01 -.102E+01 -.655E+00 0.421E-03 0.397E-04 0.281E-03
-.475E+02 -.376E+02 0.860E+01 0.521E+02 0.401E+02 -.861E+01 -.470E+01 -.252E+01 0.346E-01 0.483E-03 0.238E-03 -.120E-03
0.598E+01 0.297E+02 0.681E+02 -.624E+01 -.324E+02 -.722E+02 0.136E+00 0.293E+01 0.431E+01 0.178E-03 -.246E-03 -.551E-03
-.394E+00 0.289E+02 -.449E+02 0.363E+00 -.319E+02 0.492E+02 -.238E+00 0.344E+01 -.427E+01 0.146E-03 -.325E-03 0.398E-03
-.701E+02 -.928E+02 -.370E+02 0.764E+02 0.978E+02 0.385E+02 -.636E+01 -.508E+01 -.151E+01 0.386E-03 -.107E-04 -.787E-04
-.701E+02 -.495E+02 0.725E+02 0.772E+02 0.512E+02 -.764E+02 -.714E+01 -.165E+01 0.386E+01 0.506E-03 -.151E-03 -.241E-03
0.307E+02 -.470E+02 -.380E+02 -.311E+02 0.489E+02 0.404E+02 0.310E+00 -.192E+01 -.241E+01 0.184E-04 -.402E-03 0.172E-04
0.529E+02 -.356E+02 0.374E+02 -.545E+02 0.367E+02 -.398E+02 0.158E+01 -.110E+01 0.242E+01 0.120E-03 -.355E-03 0.226E-03
0.331E+02 0.507E+02 -.233E+02 -.339E+02 -.537E+02 0.236E+02 0.819E+00 0.299E+01 -.286E+00 0.204E-03 0.785E-03 -.167E-03
0.305E+01 -.319E+01 -.555E+02 -.161E+01 0.418E+01 0.580E+02 -.144E+01 -.988E+00 -.256E+01 0.596E-04 0.187E-03 -.370E-03
-.175E+02 0.499E+02 -.141E+02 0.203E+02 -.508E+02 0.149E+02 -.284E+01 0.908E+00 -.779E+00 -.128E-03 0.451E-03 0.582E-04
0.403E+02 0.566E+02 -.514E+01 -.423E+02 -.589E+02 0.577E+01 0.205E+01 0.225E+01 -.628E+00 0.219E-03 0.578E-03 -.148E-03
-.339E+02 -.106E+02 0.612E+02 0.396E+02 0.139E+02 -.642E+02 -.565E+01 -.330E+01 0.299E+01 -.848E-03 -.245E-03 0.462E-03
0.843E+02 0.141E+01 0.623E+02 -.903E+02 -.250E-02 -.660E+02 0.602E+01 -.140E+01 0.364E+01 0.925E-03 -.208E-04 0.575E-03
0.343E+02 -.776E+02 -.371E+02 -.344E+02 0.844E+02 0.397E+02 0.712E-01 -.674E+01 -.262E+01 0.216E-03 -.262E-02 -.107E-02
0.843E+02 0.419E+01 0.468E+02 -.891E+02 -.507E+01 -.520E+02 0.487E+01 0.886E+00 0.523E+01 0.200E-02 0.434E-03 0.190E-02
0.171E+02 -.339E+02 0.691E+02 -.198E+02 0.370E+02 -.724E+02 0.273E+01 -.305E+01 0.328E+01 -.189E-03 0.353E-03 -.338E-03
-.845E+02 -.435E+01 0.444E+02 0.896E+02 0.487E+01 -.458E+02 -.507E+01 -.513E+00 0.143E+01 0.543E-04 0.192E-03 -.132E-03
-.331E+02 0.102E+03 -.196E+02 0.328E+02 -.110E+03 0.176E+02 0.273E+00 0.781E+01 0.200E+01 -.177E-03 -.178E-03 0.116E-03
0.312E+02 -.909E+01 0.312E+02 -.339E+02 0.123E+02 -.348E+02 0.298E+01 -.343E+01 0.341E+01 -.151E-03 0.206E-03 -.235E-03
0.798E+01 -.650E+01 -.768E+02 -.813E+01 0.842E+01 0.814E+02 0.205E+00 -.205E+01 -.481E+01 -.165E-04 0.672E-04 0.545E-03
0.420E+02 0.655E+02 -.202E+02 -.446E+02 -.704E+02 0.205E+02 0.257E+01 0.476E+01 -.252E+00 -.894E-05 -.214E-03 0.210E-03
0.366E+02 0.773E+02 0.166E+02 -.380E+02 -.825E+02 -.169E+02 0.142E+01 0.518E+01 0.339E+00 0.371E-03 0.766E-03 0.762E-04
0.353E+02 -.636E+01 0.690E+02 -.368E+02 0.869E+01 -.736E+02 0.142E+01 -.233E+01 0.460E+01 0.322E-03 0.845E-05 0.347E-03
0.568E+02 0.546E+01 -.224E+02 -.599E+02 -.324E+01 0.263E+02 0.304E+01 -.222E+01 -.386E+01 0.644E-03 -.640E-04 -.407E-03
-.225E+02 0.128E+03 -.136E+02 0.232E+02 -.136E+03 0.135E+02 -.776E+00 0.825E+01 0.878E-01 -.117E-03 0.255E-03 0.281E-03
0.153E+02 0.307E+02 0.111E+03 -.185E+02 -.315E+02 -.119E+03 0.317E+01 0.810E+00 0.763E+01 0.127E-03 0.336E-03 0.516E-03
-.581E+02 0.212E+02 -.401E+02 0.595E+02 -.225E+02 0.426E+02 -.136E+01 0.126E+01 -.249E+01 0.898E-05 -.203E-03 0.198E-03
-.707E+02 0.164E+01 0.335E+02 0.726E+02 -.165E+01 -.359E+02 -.197E+01 0.177E-01 0.237E+01 0.403E-03 -.590E-03 -.618E-04
0.111E+02 -.523E+02 -.265E+02 -.128E+02 0.549E+02 0.268E+02 0.168E+01 -.254E+01 -.264E+00 0.533E-03 -.192E-03 0.116E-03
0.420E+00 0.133E+02 -.524E+02 -.145E+01 -.154E+02 0.543E+02 0.103E+01 0.218E+01 -.194E+01 0.451E-03 0.545E-04 0.992E-04
0.251E+02 -.371E+02 0.158E+01 -.281E+02 0.371E+02 -.135E+01 0.298E+01 0.122E-01 -.236E+00 -.111E-02 0.657E-04 0.566E-03
-.230E+02 -.653E+02 0.709E+00 0.240E+02 0.682E+02 -.172E+00 -.103E+01 -.287E+01 -.545E+00 0.544E-04 0.115E-02 0.462E-03
0.181E+02 0.321E+02 0.662E+02 -.216E+02 -.375E+02 -.694E+02 0.353E+01 0.541E+01 0.319E+01 -.483E-02 -.760E-02 -.460E-02
-.902E+02 -.253E+02 0.531E+02 0.969E+02 0.259E+02 -.557E+02 -.671E+01 -.573E+00 0.258E+01 0.916E-02 0.628E-03 -.371E-02
-.792E+02 0.412E+02 -.382E+02 0.837E+02 -.463E+02 0.402E+02 -.450E+01 0.519E+01 -.201E+01 -.462E-02 0.485E-02 -.169E-02
-.679E+02 -.731E+02 0.134E+02 0.714E+02 0.786E+02 -.162E+02 -.357E+01 -.554E+01 0.275E+01 -.374E-02 -.537E-02 0.277E-02
-----------------------------------------------------------------------------------------------
-.432E+02 0.220E+02 0.922E+02 -.568E-13 -.767E-12 0.195E-12 0.431E+02 -.220E+02 -.923E+02 0.749E-02 -.764E-02 0.256E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.81060 10.61882 6.34850 -0.000976 0.001811 0.008356
11.18818 8.43933 8.54537 -0.007002 0.001439 0.001718
13.92479 10.32783 6.19263 0.034438 0.061682 -0.214335
17.44907 7.03479 4.62950 -0.007948 -0.009872 0.013423
15.53702 7.86710 6.92941 0.285663 -0.281706 0.487452
15.14332 5.04074 4.00622 0.001196 -0.008969 0.004155
10.23753 9.95863 8.01478 0.054585 0.016318 -0.007489
12.46622 11.46497 6.28431 -0.232833 0.224908 -0.004740
7.08069 9.63039 8.35477 0.034553 0.016889 -0.014851
5.41097 7.97041 10.20307 0.000929 -0.007644 0.016176
6.95988 6.65694 7.86631 0.006085 -0.014144 0.001373
17.30307 7.70142 6.38694 0.225439 0.036288 -0.047372
16.97029 5.25244 4.36084 0.002336 0.021466 -0.011253
19.29762 10.10215 6.89017 -0.006684 0.029161 -0.042099
19.02695 12.27881 8.95421 -0.150734 -0.059987 -0.145665
18.11528 12.79821 6.11190 -0.015489 -0.016161 -0.178875
10.33632 11.16423 9.14312 -0.002682 0.000584 0.004661
8.65235 9.51943 7.89519 -0.086090 -0.009780 0.010465
12.51530 12.34901 7.71229 0.004151 0.025277 0.028834
12.47593 12.47951 4.96818 -0.027904 0.069002 -0.072127
18.16626 6.72422 7.40438 0.075922 -0.027910 0.024571
17.98546 9.20846 6.45903 -0.103865 -0.132553 -0.011054
17.42817 4.48010 5.77470 -0.011965 -0.012098 0.005213
17.86150 4.51275 3.16262 -0.005474 -0.004995 -0.008013
6.49203 8.05696 8.82594 -0.000429 -0.013867 -0.002946
6.99670 6.90411 6.16264 -0.008950 0.006445 -0.007581
3.98564 8.93669 10.09611 -0.006127 -0.001827 -0.006619
18.82917 11.72490 7.28962 0.060804 -0.035124 0.206376
18.44621 12.41562 4.45789 -0.048345 0.045440 0.179443
20.60706 12.67154 9.49232 0.214265 0.058722 0.049755
10.79651 9.81014 5.59796 0.001508 0.000238 -0.000915
10.06220 11.36214 6.01855 0.001784 -0.010612 0.001567
11.04980 11.80707 8.94746 0.004306 0.001667 -0.004089
11.08828 7.61948 7.81783 -0.001136 -0.003477 0.001439
10.80776 8.07830 9.51279 0.002160 -0.006020 0.003924
12.25943 8.65894 8.66969 0.003573 -0.001439 0.001318
14.89240 10.86187 6.18081 -0.115784 0.017217 0.023384
13.89334 9.70062 5.27654 -0.122105 0.255364 0.187431
13.95899 9.64078 7.05036 -0.268322 0.368641 -0.035776
13.27295 12.93596 7.86627 -0.015706 -0.006000 -0.007236
13.32716 12.65552 4.53770 -0.016232 0.008417 0.016741
6.90788 10.54430 9.52455 0.001565 -0.003508 -0.003717
6.31577 10.16233 7.18881 0.004171 -0.002220 0.000942
5.02417 6.53577 10.32569 0.004746 0.009221 0.000299
6.10199 8.45670 11.43219 0.001708 0.002644 -0.004400
8.33785 6.22283 8.24042 -0.006963 0.002174 -0.003649
5.96607 5.58832 8.17107 0.001399 0.003772 -0.000377
7.78955 7.38404 5.74357 0.005557 0.002862 -0.003474
6.14235 7.11738 5.65261 0.000040 0.001183 0.000510
3.97984 9.88832 10.45256 0.002588 0.012734 0.003004
3.30547 8.81775 9.34940 0.002811 -0.000204 0.004023
16.86637 7.66966 3.94006 0.001827 0.001567 -0.003886
18.50863 7.13720 4.33558 0.005183 0.003825 0.000556
18.11778 5.78170 7.14240 0.008507 -0.009849 0.004492
14.97226 8.51681 6.26995 0.193647 -0.256762 -0.197469
15.49207 8.30882 7.94650 0.054496 -0.135995 -0.224683
15.02560 6.89935 6.97018 -0.001042 -0.222669 0.028935
14.86325 3.97838 3.93652 0.005712 0.004841 0.003151
14.86624 5.52392 3.05572 -0.003751 -0.001204 -0.003808
14.53066 5.49879 4.79736 0.001495 -0.005891 0.005317
17.50868 3.51302 5.74121 0.006159 0.009706 -0.000408
17.46554 4.43240 2.28159 0.001849 0.000220 0.000641
19.95692 9.52728 8.09870 0.011151 0.000334 0.021602
20.24856 10.09507 5.73951 0.002936 -0.002533 0.003173
18.20046 13.52093 9.05153 0.007731 -0.019060 -0.009648
18.53495 11.21729 9.87969 0.006051 0.012476 -0.035723
16.62297 12.77978 6.22521 -0.024621 0.009215 -0.006416
18.62312 14.17343 6.38268 0.002505 0.027389 -0.006744
17.95688 11.64184 4.01575 -0.006683 -0.019535 -0.026724
19.39628 12.48351 4.10173 0.030361 -0.009711 -0.022692
21.25043 11.92988 9.76276 -0.032307 0.019334 -0.004912
21.11795 13.45446 9.08684 -0.039739 -0.037154 0.027344
-----------------------------------------------------------------------------------
total drift: -0.004140 0.029442 0.001939
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.1694750634 eV
energy without entropy= -383.2107031113 energy(sigma->0) = -383.18321775
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.494 0.013 2.178
2 0.672 1.504 0.017 2.194
3 0.675 1.509 0.017 2.201
4 0.672 1.491 0.013 2.176
5 0.676 1.520 0.017 2.213
6 0.672 1.504 0.017 2.192
7 0.667 0.960 0.335 1.961
8 0.673 0.967 0.321 1.962
9 0.674 0.964 0.272 1.911
10 0.678 0.982 0.237 1.898
11 0.679 0.981 0.235 1.896
12 0.668 0.961 0.334 1.963
13 0.672 0.958 0.318 1.948
14 0.674 0.967 0.274 1.915
15 0.678 0.981 0.238 1.897
16 0.679 0.979 0.239 1.896
17 1.244 2.948 0.010 4.202
18 1.233 2.980 0.004 4.217
19 1.243 2.949 0.010 4.202
20 1.245 2.945 0.011 4.200
21 1.245 2.948 0.011 4.203
22 1.235 2.973 0.005 4.212
23 1.242 2.951 0.010 4.203
24 1.245 2.944 0.010 4.200
25 0.976 2.190 0.006 3.171
26 0.963 2.237 0.014 3.214
27 0.962 2.237 0.014 3.213
28 0.974 2.198 0.006 3.178
29 0.963 2.234 0.014 3.212
30 0.963 2.238 0.014 3.214
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
33 0.149 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.160 0.002 0.000 0.162
38 0.160 0.002 0.000 0.162
39 0.162 0.002 0.000 0.164
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.160 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.149 0.006 0.000 0.155
55 0.165 0.003 0.000 0.168
56 0.160 0.002 0.000 0.162
57 0.163 0.002 0.000 0.165
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.160 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.11 55.80 3.04 91.95
total amount of memory used by VASP MPI-rank0 1508493. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8015. 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): 315.901
User time (sec): 311.558
System time (sec): 4.343
Elapsed time (sec): 315.983
Maximum memory used (kb): 2927696.
Average memory used (kb): N/A
Minor page faults: 247937
Major page faults: 0
Voluntary context switches: 3536