iterations/neb0_image02_iter74_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
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 13:58:24
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 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
NPAR = 3
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 0.205 0.529 0.310- 31 1.10 32 1.11 8 1.86 7 1.88
2 0.257 0.398 0.261- 36 1.10 34 1.10 35 1.10 7 1.87
3 0.127 0.458 0.211- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.655 0.638 0.503- 52 1.10 53 1.10 13 1.86 12 1.89
5 0.559 0.579 0.505- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.605 0.774 0.503- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.259 0.492 0.268- 18 1.65 17 1.66 2 1.87 1 1.88
8 0.158 0.537 0.229- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.351 0.541 0.344- 43 1.49 42 1.49 18 1.66 25 1.76
10 0.440 0.476 0.344- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.365 0.424 0.469- 47 1.48 46 1.49 26 1.72 25 1.76
12 0.616 0.573 0.455- 22 1.65 21 1.66 5 1.87 4 1.89
13 0.653 0.724 0.458- 24 1.66 23 1.68 4 1.86 6 1.87
14 0.646 0.421 0.452- 64 1.49 63 1.51 22 1.64 28 1.74
15 0.581 0.319 0.382- 65 1.50 66 1.51 30 1.71 28 1.73
16 0.576 0.365 0.576- 67 1.48 68 1.49 29 1.76 28 1.77
17 0.272 0.524 0.170- 33 0.98 7 1.66
18 0.299 0.512 0.339- 7 1.65 9 1.66
19 0.183 0.563 0.134- 40 0.97 8 1.68
20 0.123 0.598 0.256- 41 0.97 8 1.67
21 0.613 0.582 0.345- 54 0.98 12 1.66
22 0.635 0.499 0.479- 14 1.64 12 1.65
23 0.648 0.713 0.347- 61 0.97 13 1.68
24 0.700 0.765 0.473- 62 0.98 13 1.66
25 0.385 0.478 0.386- 10 1.74 9 1.76 11 1.76
26 0.336 0.462 0.554- 49 1.01 48 1.02 11 1.72
27 0.462 0.556 0.350- 50 1.02 51 1.02 10 1.73
28 0.601 0.368 0.469- 15 1.73 14 1.74 16 1.77
29 0.612 0.385 0.664- 69 0.97 70 0.98 16 1.76
30 0.615 0.257 0.344- 72 1.02 71 1.04 15 1.71
31 0.194 0.500 0.368- 1 1.10
32 0.213 0.580 0.334- 1 1.11
33 0.246 0.545 0.139- 17 0.98
34 0.252 0.375 0.327- 2 1.10
35 0.289 0.379 0.235- 2 1.10
36 0.230 0.381 0.217- 2 1.10
37 0.100 0.464 0.161- 3 1.10
38 0.111 0.440 0.273- 3 1.10
39 0.149 0.418 0.188- 3 1.10
40 0.164 0.586 0.092- 19 0.97
41 0.095 0.586 0.282- 20 0.97
42 0.367 0.561 0.254- 9 1.49
43 0.349 0.600 0.406- 9 1.49
44 0.464 0.424 0.397- 10 1.50
45 0.442 0.459 0.248- 10 1.49
46 0.334 0.375 0.428- 11 1.49
47 0.404 0.390 0.508- 11 1.48
48 0.304 0.478 0.543- 26 1.02
49 0.352 0.492 0.598- 26 1.01
50 0.485 0.571 0.305- 27 1.02
51 0.467 0.579 0.411- 27 1.02
52 0.651 0.639 0.576- 4 1.10
53 0.689 0.619 0.490- 4 1.10
54 0.625 0.624 0.324- 21 0.98
55 0.559 0.570 0.577- 5 1.10
56 0.537 0.542 0.473- 5 1.10
57 0.544 0.629 0.493- 5 1.10
58 0.604 0.825 0.473- 6 1.10
59 0.607 0.780 0.576- 6 1.10
60 0.573 0.750 0.488- 6 1.10
61 0.656 0.750 0.309- 23 0.97
62 0.701 0.801 0.518- 24 0.98
63 0.658 0.416 0.354- 14 1.51
64 0.685 0.400 0.506- 14 1.49
65 0.539 0.288 0.414- 15 1.50
66 0.573 0.363 0.301- 15 1.51
67 0.539 0.414 0.582- 16 1.48
68 0.559 0.295 0.587- 16 1.49
69 0.617 0.431 0.677- 29 0.97
70 0.638 0.356 0.676- 29 0.98
71 0.641 0.268 0.298- 30 1.04
72 0.625 0.218 0.384- 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)
0.205236520 0.528771150 0.309939180
0.257030250 0.398311470 0.261276540
0.126812100 0.457503270 0.211191130
0.655250000 0.637630080 0.502827980
0.558601250 0.579285130 0.504834840
0.605128060 0.774369500 0.502656170
0.258980430 0.491525090 0.268020020
0.158432510 0.537223230 0.229087290
0.350574530 0.541195890 0.344299250
0.439715000 0.476290210 0.344399960
0.364997180 0.423642420 0.469117150
0.615638720 0.573266120 0.455313580
0.652613420 0.723978160 0.457886760
0.645898210 0.420829600 0.451808830
0.581391040 0.319354610 0.381521710
0.575769190 0.365077060 0.575619010
0.271720390 0.524421520 0.170008340
0.298894000 0.511883800 0.338807440
0.182738180 0.563103480 0.134469300
0.123059480 0.598239620 0.256289850
0.612905110 0.581636010 0.345473120
0.635454450 0.498589570 0.479302220
0.648330000 0.713092770 0.347245920
0.700130260 0.765224580 0.473042510
0.385395420 0.477912000 0.385892370
0.335787430 0.461579980 0.553864690
0.461780970 0.556084210 0.350341140
0.600579700 0.368243060 0.468802320
0.612002240 0.384659610 0.663831980
0.615459710 0.256708770 0.343535010
0.193587400 0.500226630 0.368410120
0.213056180 0.579761110 0.333614270
0.246150120 0.544709870 0.139321500
0.251812400 0.375489110 0.327093920
0.288739740 0.379295550 0.234587330
0.230287690 0.381484200 0.216531330
0.100304340 0.463770600 0.161015070
0.111206250 0.439799000 0.273389590
0.149216980 0.417587540 0.187645480
0.164266440 0.586134010 0.091583450
0.094732740 0.585809370 0.282154890
0.367091940 0.561209190 0.254158800
0.349332380 0.599850880 0.405561920
0.463719720 0.423735970 0.397254150
0.441603490 0.458740650 0.247700360
0.333596450 0.374629200 0.428209100
0.404399840 0.389771110 0.507778010
0.303998510 0.477763700 0.542740300
0.351581190 0.491980300 0.597703420
0.484770100 0.570702810 0.304643730
0.467232450 0.578513880 0.410743870
0.651244830 0.638866890 0.575905450
0.689213520 0.618596240 0.490111490
0.625380090 0.623900750 0.323617080
0.558830040 0.569759210 0.577008330
0.536647160 0.542072150 0.473303490
0.544013810 0.629186180 0.493386860
0.604308440 0.824731680 0.473188690
0.607205980 0.779930630 0.575537080
0.573069390 0.750288190 0.487575570
0.656479930 0.750295290 0.309434680
0.700650830 0.800508690 0.518299340
0.657637950 0.415686990 0.354115720
0.685238970 0.400286340 0.506209810
0.539135080 0.287607370 0.413640790
0.572840280 0.362629520 0.300864340
0.538731650 0.413913440 0.582029550
0.559082370 0.295339920 0.587499220
0.617453110 0.431235970 0.677352520
0.637674710 0.355734710 0.675745150
0.640685780 0.267742860 0.298158890
0.625161880 0.218393320 0.384277930
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)
0.20523652 0.52877115 0.30993918
0.25703025 0.39831147 0.26127654
0.12681210 0.45750327 0.21119113
0.65525000 0.63763008 0.50282798
0.55860125 0.57928513 0.50483484
0.60512806 0.77436950 0.50265617
0.25898043 0.49152509 0.26802002
0.15843251 0.53722323 0.22908729
0.35057453 0.54119589 0.34429925
0.43971500 0.47629021 0.34439996
0.36499718 0.42364242 0.46911715
0.61563872 0.57326612 0.45531358
0.65261342 0.72397816 0.45788676
0.64589821 0.42082960 0.45180883
0.58139104 0.31935461 0.38152171
0.57576919 0.36507706 0.57561901
0.27172039 0.52442152 0.17000834
0.29889400 0.51188380 0.33880744
0.18273818 0.56310348 0.13446930
0.12305948 0.59823962 0.25628985
0.61290511 0.58163601 0.34547312
0.63545445 0.49858957 0.47930222
0.64833000 0.71309277 0.34724592
0.70013026 0.76522458 0.47304251
0.38539542 0.47791200 0.38589237
0.33578743 0.46157998 0.55386469
0.46178097 0.55608421 0.35034114
0.60057970 0.36824306 0.46880232
0.61200224 0.38465961 0.66383198
0.61545971 0.25670877 0.34353501
0.19358740 0.50022663 0.36841012
0.21305618 0.57976111 0.33361427
0.24615012 0.54470987 0.13932150
0.25181240 0.37548911 0.32709392
0.28873974 0.37929555 0.23458733
0.23028769 0.38148420 0.21653133
0.10030434 0.46377060 0.16101507
0.11120625 0.43979900 0.27338959
0.14921698 0.41758754 0.18764548
0.16426644 0.58613401 0.09158345
0.09473274 0.58580937 0.28215489
0.36709194 0.56120919 0.25415880
0.34933238 0.59985088 0.40556192
0.46371972 0.42373597 0.39725415
0.44160349 0.45874065 0.24770036
0.33359645 0.37462920 0.42820910
0.40439984 0.38977111 0.50777801
0.30399851 0.47776370 0.54274030
0.35158119 0.49198030 0.59770342
0.48477010 0.57070281 0.30464373
0.46723245 0.57851388 0.41074387
0.65124483 0.63886689 0.57590545
0.68921352 0.61859624 0.49011149
0.62538009 0.62390075 0.32361708
0.55883004 0.56975921 0.57700833
0.53664716 0.54207215 0.47330349
0.54401381 0.62918618 0.49338686
0.60430844 0.82473168 0.47318869
0.60720598 0.77993063 0.57553708
0.57306939 0.75028819 0.48757557
0.65647993 0.75029529 0.30943468
0.70065083 0.80050869 0.51829934
0.65763795 0.41568699 0.35411572
0.68523897 0.40028634 0.50620981
0.53913508 0.28760737 0.41364079
0.57284028 0.36262952 0.30086434
0.53873165 0.41391344 0.58202955
0.55908237 0.29533992 0.58749922
0.61745311 0.43123597 0.67735252
0.63767471 0.35573471 0.67574515
0.64068578 0.26774286 0.29815889
0.62516188 0.21839332 0.38427793
position of ions in cartesian coordinates (Angst):
6.15709560 10.57542300 4.64908770
7.71090750 7.96622940 3.91914810
3.80436300 9.15006540 3.16786695
19.65750000 12.75260160 7.54241970
16.75803750 11.58570260 7.57252260
18.15384180 15.48739000 7.53984255
7.76941290 9.83050180 4.02030030
4.75297530 10.74446460 3.43630935
10.51723590 10.82391780 5.16448875
13.19145000 9.52580420 5.16599940
10.94991540 8.47284840 7.03675725
18.46916160 11.46532240 6.82970370
19.57840260 14.47956320 6.86830140
19.37694630 8.41659200 6.77713245
17.44173120 6.38709220 5.72282565
17.27307570 7.30154120 8.63428515
8.15161170 10.48843040 2.55012510
8.96682000 10.23767600 5.08211160
5.48214540 11.26206960 2.01703950
3.69178440 11.96479240 3.84434775
18.38715330 11.63272020 5.18209680
19.06363350 9.97179140 7.18953330
19.44990000 14.26185540 5.20868880
21.00390780 15.30449160 7.09563765
11.56186260 9.55824000 5.78838555
10.07362290 9.23159960 8.30797035
13.85342910 11.12168420 5.25511710
18.01739100 7.36486120 7.03203480
18.36006720 7.69319220 9.95747970
18.46379130 5.13417540 5.15302515
5.80762200 10.00453260 5.52615180
6.39168540 11.59522220 5.00421405
7.38450360 10.89419740 2.08982250
7.55437200 7.50978220 4.90640880
8.66219220 7.58591100 3.51880995
6.90863070 7.62968400 3.24796995
3.00913020 9.27541200 2.41522605
3.33618750 8.79598000 4.10084385
4.47650940 8.35175080 2.81468220
4.92799320 11.72268020 1.37375175
2.84198220 11.71618740 4.23232335
11.01275820 11.22418380 3.81238200
10.47997140 11.99701760 6.08342880
13.91159160 8.47471940 5.95881225
13.24810470 9.17481300 3.71550540
10.00789350 7.49258400 6.42313650
12.13199520 7.79542220 7.61667015
9.11995530 9.55527400 8.14110450
10.54743570 9.83960600 8.96555130
14.54310300 11.41405620 4.56965595
14.01697350 11.57027760 6.16115805
19.53734490 12.77733780 8.63858175
20.67640560 12.37192480 7.35167235
18.76140270 12.47801500 4.85425620
16.76490120 11.39518420 8.65512495
16.09941480 10.84144300 7.09955235
16.32041430 12.58372360 7.40080290
18.12925320 16.49463360 7.09783035
18.21617940 15.59861260 8.63305620
17.19208170 15.00576380 7.31363355
19.69439790 15.00590580 4.64152020
21.01952490 16.01017380 7.77449010
19.72913850 8.31373980 5.31173580
20.55716910 8.00572680 7.59314715
16.17405240 5.75214740 6.20461185
17.18520840 7.25259040 4.51296510
16.16194950 8.27826880 8.73044325
16.77247110 5.90679840 8.81248830
18.52359330 8.62471940 10.16028780
19.13024130 7.11469420 10.13617725
19.22057340 5.35485720 4.47238335
18.75485640 4.36786640 5.76416895
--------------------------------------------------------------------------------------------------------
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 563011. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7979. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. 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 2386
Maximum index for augmentation-charges 1428 (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 : 330
total energy-change (2. order) : 0.1448952E+04 (-0.4419471E+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 = 13986.78462714
-Hartree energ DENC = -19504.11536853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.79157540
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00623167
eigenvalues EBANDS = -1103.36496337
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1448.95205448 eV
energy without entropy = 1448.94582282 energy(sigma->0) = 1448.94997726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1224354E+04 (-0.1147670E+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 = 13986.78462714
-Hartree energ DENC = -19504.11536853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.79157540
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05562408
eigenvalues EBANDS = -2327.76873596
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.59767431 eV
energy without entropy = 224.54205023 energy(sigma->0) = 224.57913295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5877617E+03 (-0.5845438E+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 = 13986.78462714
-Hartree energ DENC = -19504.11536853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.79157540
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03116358
eigenvalues EBANDS = -2915.50596273
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.16401296 eV
energy without entropy = -363.19517654 energy(sigma->0) = -363.17440082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7032892E+02 (-0.7009896E+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 = 13986.78462714
-Hartree energ DENC = -19504.11536853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.79157540
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04145623
eigenvalues EBANDS = -2985.84517618
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.49293376 eV
energy without entropy = -433.53439000 energy(sigma->0) = -433.50675251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1557826E+01 (-0.1555200E+01)
number of electron 184.0000015 magnetization
augmentation part 8.3001761 magnetization
Broyden mixing:
rms(total) = 0.42653E+01 rms(broyden)= 0.42628E+01
rms(prec ) = 0.44256E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13986.78462714
-Hartree energ DENC = -19504.11536853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.79157540
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04171783
eigenvalues EBANDS = -2987.40326348
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.05075946 eV
energy without entropy = -435.09247729 energy(sigma->0) = -435.06466540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4611672E+02 (-0.1486547E+02)
number of electron 184.0000015 magnetization
augmentation part 6.3990856 magnetization
Broyden mixing:
rms(total) = 0.20794E+01 rms(broyden)= 0.20787E+01
rms(prec ) = 0.21180E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1493
1.1493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13986.78462714
-Hartree energ DENC = -19933.11693467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.14541333
PAW double counting = 10116.18161574 -9970.69619657
entropy T*S EENTRO = 0.05132951
eigenvalues EBANDS = -2532.52559868
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.93403860 eV
energy without entropy = -388.98536811 energy(sigma->0) = -388.95114844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3455662E+01 (-0.1374892E+01)
number of electron 184.0000015 magnetization
augmentation part 6.1070880 magnetization
Broyden mixing:
rms(total) = 0.10426E+01 rms(broyden)= 0.10424E+01
rms(prec ) = 0.10678E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2851
1.2851 1.2851
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13986.78462714
-Hartree energ DENC = -20075.82265432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.34896830
PAW double counting = 14988.95109723 -14844.18581471
entropy T*S EENTRO = 0.03067707
eigenvalues EBANDS = -2393.82698324
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.47837694 eV
energy without entropy = -385.50905401 energy(sigma->0) = -385.48860263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1476122E+01 (-0.2093942E+00)
number of electron 184.0000016 magnetization
augmentation part 6.2023670 magnetization
Broyden mixing:
rms(total) = 0.43773E+00 rms(broyden)= 0.43764E+00
rms(prec ) = 0.45728E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4707
2.2664 1.0728 1.0728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13986.78462714
-Hartree energ DENC = -20148.79060489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.32829488
PAW double counting = 17194.12361210 -17049.57037794
entropy T*S EENTRO = 0.04911626
eigenvalues EBANDS = -2323.16862826
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.00225511 eV
energy without entropy = -384.05137138 energy(sigma->0) = -384.01862720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.5294311E+00 (-0.1862686E+00)
number of electron 184.0000015 magnetization
augmentation part 6.1748422 magnetization
Broyden mixing:
rms(total) = 0.15075E+00 rms(broyden)= 0.15056E+00
rms(prec ) = 0.16985E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2929
2.2813 1.0811 0.9045 0.9045
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13986.78462714
-Hartree energ DENC = -20231.19106646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.52068308
PAW double counting = 18879.38783664 -18735.14284265
entropy T*S EENTRO = 0.03271715
eigenvalues EBANDS = -2244.10648449
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47282399 eV
energy without entropy = -383.50554114 energy(sigma->0) = -383.48372971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.6948946E-01 (-0.4695008E-01)
number of electron 184.0000014 magnetization
augmentation part 6.1682163 magnetization
Broyden mixing:
rms(total) = 0.11070E+00 rms(broyden)= 0.11049E+00
rms(prec ) = 0.12773E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1817
2.3146 1.0632 1.0632 0.7338 0.7338
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13986.78462714
-Hartree energ DENC = -20246.63751113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.91871030
PAW double counting = 18937.89754343 -18793.62350055
entropy T*S EENTRO = 0.03776120
eigenvalues EBANDS = -2229.02267052
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40333453 eV
energy without entropy = -383.44109573 energy(sigma->0) = -383.41592160
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3835280E-01 (-0.2126606E-01)
number of electron 184.0000016 magnetization
augmentation part 6.1625167 magnetization
Broyden mixing:
rms(total) = 0.10589E+00 rms(broyden)= 0.10569E+00
rms(prec ) = 0.12334E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1619
2.2634 1.0651 1.0651 1.2818 0.9166 0.3794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13986.78462714
-Hartree energ DENC = -20256.21357274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.15909673
PAW double counting = 18975.57417058 -18831.28002900
entropy T*S EENTRO = 0.05265615
eigenvalues EBANDS = -2219.68363619
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36498173 eV
energy without entropy = -383.41763788 energy(sigma->0) = -383.38253378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1484349E-01 (-0.2871645E-01)
number of electron 184.0000016 magnetization
augmentation part 6.1662584 magnetization
Broyden mixing:
rms(total) = 0.10665E+00 rms(broyden)= 0.10632E+00
rms(prec ) = 0.12089E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1031
2.1641 1.6887 1.0552 1.0552 0.7149 0.7149 0.3289
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13986.78462714
-Hartree energ DENC = -20270.13810873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.37285320
PAW double counting = 18960.53250645 -18816.18431128
entropy T*S EENTRO = 0.05650115
eigenvalues EBANDS = -2206.01591178
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35013825 eV
energy without entropy = -383.40663940 energy(sigma->0) = -383.36897196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.1926317E-01 (-0.5191053E-02)
number of electron 184.0000015 magnetization
augmentation part 6.1610067 magnetization
Broyden mixing:
rms(total) = 0.78611E-01 rms(broyden)= 0.78280E-01
rms(prec ) = 0.91719E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0698
2.0491 2.0491 1.0745 1.0745 0.7553 0.7553 0.4004 0.4004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13986.78462714
-Hartree energ DENC = -20279.02794609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.53721872
PAW double counting = 18951.44125410 -18807.07111057
entropy T*S EENTRO = 0.05452960
eigenvalues EBANDS = -2197.29115357
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33087508 eV
energy without entropy = -383.38540468 energy(sigma->0) = -383.34905161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1501718E-01 (-0.1063407E-02)
number of electron 184.0000015 magnetization
augmentation part 6.1599650 magnetization
Broyden mixing:
rms(total) = 0.43857E-01 rms(broyden)= 0.43733E-01
rms(prec ) = 0.54737E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1079
2.2805 2.2805 1.0916 1.0916 0.8329 0.8329 0.7527 0.4041 0.4041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13986.78462714
-Hartree energ DENC = -20289.57965939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.71001720
PAW double counting = 18943.08501755 -18798.68888411
entropy T*S EENTRO = 0.05013823
eigenvalues EBANDS = -2186.91882011
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31585790 eV
energy without entropy = -383.36599613 energy(sigma->0) = -383.33257064
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.4301167E-03 (-0.1488537E-02)
number of electron 184.0000015 magnetization
augmentation part 6.1600844 magnetization
Broyden mixing:
rms(total) = 0.54884E-01 rms(broyden)= 0.54822E-01
rms(prec ) = 0.63776E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1238
2.6006 2.6006 1.0822 1.0822 0.8944 0.8944 0.8318 0.4590 0.3961 0.3961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13986.78462714
-Hartree energ DENC = -20300.69423330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.86943103
PAW double counting = 18929.88113317 -18785.46131758
entropy T*S EENTRO = 0.05288004
eigenvalues EBANDS = -2175.99051411
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31628802 eV
energy without entropy = -383.36916806 energy(sigma->0) = -383.33391470
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.2718978E-02 (-0.9899460E-03)
number of electron 184.0000015 magnetization
augmentation part 6.1569459 magnetization
Broyden mixing:
rms(total) = 0.35565E-01 rms(broyden)= 0.35399E-01
rms(prec ) = 0.41435E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1261
2.8578 2.6066 1.1368 1.1368 1.0701 0.7976 0.7976 0.6040 0.6040 0.3877
0.3877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13986.78462714
-Hartree energ DENC = -20313.14602940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.05015324
PAW double counting = 18911.35695268 -18766.91532069
entropy T*S EENTRO = 0.05079612
eigenvalues EBANDS = -2163.73645372
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31356904 eV
energy without entropy = -383.36436517 energy(sigma->0) = -383.33050108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.2924070E-02 (-0.7981387E-03)
number of electron 184.0000015 magnetization
augmentation part 6.1558290 magnetization
Broyden mixing:
rms(total) = 0.21025E-01 rms(broyden)= 0.20993E-01
rms(prec ) = 0.26090E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1517
3.3831 2.5332 1.1439 1.1439 1.0379 0.8783 0.8783 0.7120 0.7120 0.6154
0.3910 0.3910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13986.78462714
-Hartree energ DENC = -20318.88132137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12011907
PAW double counting = 18906.34393521 -18761.89761967
entropy T*S EENTRO = 0.05005886
eigenvalues EBANDS = -2158.07799794
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31649311 eV
energy without entropy = -383.36655197 energy(sigma->0) = -383.33317940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.7072114E-02 (-0.2766071E-03)
number of electron 184.0000015 magnetization
augmentation part 6.1556946 magnetization
Broyden mixing:
rms(total) = 0.19593E-01 rms(broyden)= 0.19571E-01
rms(prec ) = 0.23718E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2096
3.8672 2.5038 1.2689 1.2689 1.2559 0.9846 0.9846 0.7745 0.7745 0.6318
0.6318 0.3893 0.3893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13986.78462714
-Hartree energ DENC = -20325.86332930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17315851
PAW double counting = 18888.34666706 -18743.89041228
entropy T*S EENTRO = 0.04941076
eigenvalues EBANDS = -2151.16539272
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.32356522 eV
energy without entropy = -383.37297599 energy(sigma->0) = -383.34003548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1148244E-01 (-0.3941196E-03)
number of electron 184.0000015 magnetization
augmentation part 6.1549495 magnetization
Broyden mixing:
rms(total) = 0.10523E-01 rms(broyden)= 0.10443E-01
rms(prec ) = 0.12867E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1892
4.0825 2.4757 1.4247 1.4247 0.7825 0.7825 1.0315 0.9087 0.9087 0.7082
0.7082 0.6327 0.3890 0.3890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13986.78462714
-Hartree energ DENC = -20333.46517522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22566080
PAW double counting = 18879.04288886 -18734.58560972
entropy T*S EENTRO = 0.05062880
eigenvalues EBANDS = -2143.62977392
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33504766 eV
energy without entropy = -383.38567646 energy(sigma->0) = -383.35192393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.4668893E-02 (-0.1071398E-03)
number of electron 184.0000015 magnetization
augmentation part 6.1551765 magnetization
Broyden mixing:
rms(total) = 0.79358E-02 rms(broyden)= 0.79273E-02
rms(prec ) = 0.97707E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2367
4.4495 2.3064 2.3064 1.1374 1.0767 1.0767 0.9549 0.9549 0.7808 0.7808
0.6623 0.6623 0.6230 0.3889 0.3889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13986.78462714
-Hartree energ DENC = -20335.48332081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23447589
PAW double counting = 18878.58559626 -18734.12871897
entropy T*S EENTRO = 0.05001896
eigenvalues EBANDS = -2141.62410062
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33971656 eV
energy without entropy = -383.38973551 energy(sigma->0) = -383.35638954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.7321605E-02 (-0.5866635E-04)
number of electron 184.0000015 magnetization
augmentation part 6.1547238 magnetization
Broyden mixing:
rms(total) = 0.10189E-01 rms(broyden)= 0.10180E-01
rms(prec ) = 0.11499E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3368
5.5524 2.7073 2.5172 1.2383 1.0953 1.0953 1.0458 1.0458 0.7826 0.7826
0.7547 0.7547 0.6195 0.6195 0.3890 0.3890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13986.78462714
-Hartree energ DENC = -20338.32369429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24279876
PAW double counting = 18882.41773219 -18737.96280253
entropy T*S EENTRO = 0.04986651
eigenvalues EBANDS = -2138.79727153
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34703816 eV
energy without entropy = -383.39690467 energy(sigma->0) = -383.36366033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.6327600E-02 (-0.3556581E-04)
number of electron 184.0000015 magnetization
augmentation part 6.1548210 magnetization
Broyden mixing:
rms(total) = 0.49170E-02 rms(broyden)= 0.49017E-02
rms(prec ) = 0.56668E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4069
6.3303 2.9284 2.3428 1.9187 1.1381 1.1381 1.0204 1.0204 0.7796 0.7796
0.9348 0.7548 0.7548 0.6491 0.6491 0.3890 0.3890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13986.78462714
-Hartree energ DENC = -20340.83972230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24369265
PAW double counting = 18883.32868741 -18738.87265518
entropy T*S EENTRO = 0.05006846
eigenvalues EBANDS = -2136.28976954
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35336576 eV
energy without entropy = -383.40343422 energy(sigma->0) = -383.37005525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.5398098E-02 (-0.5215406E-04)
number of electron 184.0000015 magnetization
augmentation part 6.1550856 magnetization
Broyden mixing:
rms(total) = 0.43471E-02 rms(broyden)= 0.43238E-02
rms(prec ) = 0.48241E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4164
6.8003 3.0945 2.3719 1.7394 1.1755 1.1755 1.1572 1.1572 0.8749 0.8749
0.7832 0.7832 0.7131 0.7131 0.6519 0.6519 0.3890 0.3890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13986.78462714
-Hartree energ DENC = -20341.85145331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23679724
PAW double counting = 18885.65057566 -18741.19286506
entropy T*S EENTRO = 0.05005335
eigenvalues EBANDS = -2135.27820446
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35876386 eV
energy without entropy = -383.40881721 energy(sigma->0) = -383.37544831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.1517162E-02 (-0.7728959E-05)
number of electron 184.0000015 magnetization
augmentation part 6.1547604 magnetization
Broyden mixing:
rms(total) = 0.26187E-02 rms(broyden)= 0.26024E-02
rms(prec ) = 0.29685E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4193
7.1111 3.1349 2.3708 1.4791 1.2178 1.2178 1.2341 1.2341 0.7980 0.7980
0.9200 0.9200 0.7967 0.7967 0.8400 0.6595 0.6595 0.3890 0.3890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13986.78462714
-Hartree energ DENC = -20342.10685236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23630485
PAW double counting = 18886.20412230 -18741.74666641
entropy T*S EENTRO = 0.04998865
eigenvalues EBANDS = -2135.02351078
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36028102 eV
energy without entropy = -383.41026967 energy(sigma->0) = -383.37694390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1086551E-02 (-0.4451983E-05)
number of electron 184.0000015 magnetization
augmentation part 6.1548834 magnetization
Broyden mixing:
rms(total) = 0.15466E-02 rms(broyden)= 0.15398E-02
rms(prec ) = 0.18863E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4929
7.4777 3.8028 2.3392 2.3392 1.4970 1.2025 1.2025 0.9846 0.9846 1.0139
1.0139 0.8028 0.8028 0.7532 0.7532 0.7904 0.6598 0.6598 0.3890 0.3890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13986.78462714
-Hartree energ DENC = -20342.24827644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23410852
PAW double counting = 18886.25481935 -18741.79684613
entropy T*S EENTRO = 0.05006983
eigenvalues EBANDS = -2134.88157543
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36136757 eV
energy without entropy = -383.41143740 energy(sigma->0) = -383.37805751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.2244339E-02 (-0.1421890E-04)
number of electron 184.0000015 magnetization
augmentation part 6.1547403 magnetization
Broyden mixing:
rms(total) = 0.13309E-02 rms(broyden)= 0.13282E-02
rms(prec ) = 0.14817E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5111
7.8809 4.0740 2.4775 2.4775 1.3161 1.3161 1.2285 1.2285 0.9443 0.9443
0.7981 0.7981 1.0393 0.7705 0.7705 0.7778 0.7778 0.6677 0.6677 0.3890
0.3890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13986.78462714
-Hartree energ DENC = -20342.40125947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22995927
PAW double counting = 18888.58861131 -18744.13071433
entropy T*S EENTRO = 0.05006461
eigenvalues EBANDS = -2134.72660603
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36361191 eV
energy without entropy = -383.41367652 energy(sigma->0) = -383.38030011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.4492147E-03 (-0.1678867E-05)
number of electron 184.0000015 magnetization
augmentation part 6.1547197 magnetization
Broyden mixing:
rms(total) = 0.11040E-02 rms(broyden)= 0.11019E-02
rms(prec ) = 0.12498E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5236
7.9626 4.2943 2.5574 2.5574 1.5719 1.5719 1.2017 1.2017 0.9814 0.9814
1.0776 0.7978 0.7978 0.7641 0.7641 0.3890 0.3890 0.7847 0.7847 0.7675
0.6603 0.6603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13986.78462714
-Hartree energ DENC = -20342.44595001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22894209
PAW double counting = 18888.39193550 -18743.93397081
entropy T*S EENTRO = 0.04997915
eigenvalues EBANDS = -2134.68132976
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36406112 eV
energy without entropy = -383.41404027 energy(sigma->0) = -383.38072084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3525955E-03 (-0.1397946E-05)
number of electron 184.0000015 magnetization
augmentation part 6.1547215 magnetization
Broyden mixing:
rms(total) = 0.87132E-03 rms(broyden)= 0.87101E-03
rms(prec ) = 0.97968E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5645
8.2869 5.1373 2.6267 2.6267 1.6039 1.3512 1.3512 1.2188 1.2188 0.9922
0.9922 0.8022 0.8022 0.9005 0.9005 0.7776 0.7776 0.3890 0.3890 0.6626
0.6626 0.7809 0.7331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13986.78462714
-Hartree energ DENC = -20342.46188171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22839839
PAW double counting = 18887.90569110 -18743.44784602
entropy T*S EENTRO = 0.04998155
eigenvalues EBANDS = -2134.66508976
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36441372 eV
energy without entropy = -383.41439527 energy(sigma->0) = -383.38107423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2117424E-03 (-0.9368602E-06)
number of electron 184.0000015 magnetization
augmentation part 6.1547127 magnetization
Broyden mixing:
rms(total) = 0.26801E-03 rms(broyden)= 0.26399E-03
rms(prec ) = 0.31326E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5650
8.3540 5.2961 2.6512 2.6512 1.9079 1.3573 1.3573 1.2430 1.2430 0.9396
0.9396 0.8007 0.8007 0.9599 0.9599 0.3890 0.3890 0.7716 0.7716 0.8593
0.7958 0.7958 0.6633 0.6633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13986.78462714
-Hartree energ DENC = -20342.48857212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22840160
PAW double counting = 18887.80532483 -18743.34760965
entropy T*S EENTRO = 0.05001420
eigenvalues EBANDS = -2134.63851704
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36462546 eV
energy without entropy = -383.41463966 energy(sigma->0) = -383.38129686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.7828346E-04 (-0.3119667E-06)
number of electron 184.0000015 magnetization
augmentation part 6.1547082 magnetization
Broyden mixing:
rms(total) = 0.30009E-03 rms(broyden)= 0.29919E-03
rms(prec ) = 0.33845E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5973
8.4975 5.5473 2.7559 2.7559 1.8799 1.8799 1.3665 1.3665 1.2069 1.2069
0.9267 0.9267 0.8006 0.8006 0.9936 0.9936 0.3890 0.3890 0.7695 0.7695
0.8159 0.8159 0.6633 0.6633 0.7534
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13986.78462714
-Hartree energ DENC = -20342.49990092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22844066
PAW double counting = 18887.58234595 -18743.12462250
entropy T*S EENTRO = 0.05002335
eigenvalues EBANDS = -2134.62732301
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36470375 eV
energy without entropy = -383.41472709 energy(sigma->0) = -383.38137819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.8382657E-04 (-0.2296168E-06)
number of electron 184.0000015 magnetization
augmentation part 6.1547223 magnetization
Broyden mixing:
rms(total) = 0.27226E-03 rms(broyden)= 0.27211E-03
rms(prec ) = 0.30487E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6166
8.5916 5.8385 3.1131 2.5388 2.2209 2.2209 1.2361 1.2361 1.1985 1.1985
1.0813 1.0813 0.9482 0.9482 0.8004 0.8004 0.3890 0.3890 0.7713 0.7713
0.8611 0.8611 0.8048 0.8048 0.6627 0.6627
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13986.78462714
-Hartree energ DENC = -20342.50997548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22820777
PAW double counting = 18887.35483550 -18742.89711237
entropy T*S EENTRO = 0.05002822
eigenvalues EBANDS = -2134.61710394
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36478757 eV
energy without entropy = -383.41481580 energy(sigma->0) = -383.38146365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3288232E-04 (-0.1227860E-06)
number of electron 184.0000015 magnetization
augmentation part 6.1547270 magnetization
Broyden mixing:
rms(total) = 0.95401E-04 rms(broyden)= 0.94646E-04
rms(prec ) = 0.11191E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6439
8.6462 6.1280 3.6301 2.5242 2.3198 1.7282 1.7282 1.3409 1.3409 1.2614
1.2614 0.9374 0.9374 0.8005 0.8005 0.3890 0.3890 1.0963 0.7708 0.7708
0.9034 0.9034 0.6629 0.6629 0.8295 0.8295 0.7936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13986.78462714
-Hartree energ DENC = -20342.52035633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22834004
PAW double counting = 18887.37568682 -18742.91798093
entropy T*S EENTRO = 0.05001959
eigenvalues EBANDS = -2134.60686237
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36482045 eV
energy without entropy = -383.41484004 energy(sigma->0) = -383.38149365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.2022168E-04 (-0.9406030E-07)
number of electron 184.0000015 magnetization
augmentation part 6.1547242 magnetization
Broyden mixing:
rms(total) = 0.85300E-04 rms(broyden)= 0.84907E-04
rms(prec ) = 0.95223E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6664
8.7761 6.4716 4.0730 2.5170 2.5170 1.3077 1.3077 1.5529 1.3688 1.3688
1.4316 1.4316 0.9352 0.9352 0.8005 0.8005 0.3890 0.3890 0.7712 0.7712
1.0534 0.6629 0.6629 0.8757 0.8757 0.9108 0.9108 0.7924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13986.78462714
-Hartree energ DENC = -20342.52660738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22843258
PAW double counting = 18887.34190358 -18742.88419015
entropy T*S EENTRO = 0.05001391
eigenvalues EBANDS = -2134.60072594
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36484068 eV
energy without entropy = -383.41485458 energy(sigma->0) = -383.38151198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.8867450E-05 (-0.3789233E-07)
number of electron 184.0000015 magnetization
augmentation part 6.1547242 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13986.78462714
-Hartree energ DENC = -20342.52892924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22838361
PAW double counting = 18887.36001495 -18742.90229107
entropy T*S EENTRO = 0.05001890
eigenvalues EBANDS = -2134.59837942
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36484954 eV
energy without entropy = -383.41486845 energy(sigma->0) = -383.38152251
--------------------------------------------------------------------------------------------------------
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 -57.5987 2 -57.4222 3 -57.9736 4 -57.6553 5 -57.5876
6 -58.0237 7 -93.0614 8 -93.5328 9 -93.1013 10 -92.8037
11 -92.7809 12 -93.2072 13 -93.5630 14 -93.1605 15 -92.7582
16 -92.8971 17 -79.3669 18 -79.6996 19 -80.4263 20 -80.2507
21 -79.4981 22 -79.8603 23 -80.4809 24 -80.3015 25 -71.9812
26 -72.2473 27 -72.2782 28 -71.9683 29 -72.1339 30 -72.3273
31 -41.7201 32 -41.6196 33 -43.3905 34 -41.2352 35 -41.1845
36 -41.2972 37 -41.7570 38 -41.7935 39 -41.7261 40 -44.8028
41 -44.7219 42 -39.7723 43 -39.7923 44 -39.6876 45 -39.7880
46 -39.7297 47 -39.8710 48 -42.9125 49 -43.0082 50 -42.9584
51 -42.9232 52 -41.7756 53 -41.6854 54 -43.5269 55 -41.4038
56 -41.3333 57 -41.4567 58 -41.8295 59 -41.8624 60 -41.8124
61 -44.8471 62 -44.6279 63 -39.8134 64 -39.8501 65 -39.7460
66 -39.6378 67 -39.8879 68 -39.8657 69 -43.4798 70 -43.3251
71 -42.8042 72 -43.0000
E-fermi : -5.1983 XC(G=0): -1.0369 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0504 2.00000
2 -25.0173 2.00000
3 -24.4845 2.00000
4 -24.4665 2.00000
5 -24.1773 2.00000
6 -24.0433 2.00000
7 -23.6694 2.00000
8 -23.5064 2.00000
9 -20.6102 2.00000
10 -20.5138 2.00000
11 -20.3858 2.00000
12 -20.3391 2.00000
13 -19.6237 2.00000
14 -19.5150 2.00000
15 -17.3066 2.00000
16 -17.2277 2.00000
17 -16.8142 2.00000
18 -16.7037 2.00000
19 -16.4080 2.00000
20 -16.2865 2.00000
21 -13.7220 2.00000
22 -13.6010 2.00000
23 -13.3795 2.00000
24 -13.2276 2.00000
25 -12.8130 2.00000
26 -12.7794 2.00000
27 -12.5444 2.00000
28 -12.5180 2.00000
29 -12.2506 2.00000
30 -12.1253 2.00000
31 -11.7020 2.00000
32 -11.6859 2.00000
33 -11.6220 2.00000
34 -11.3840 2.00000
35 -11.3412 2.00000
36 -11.3270 2.00000
37 -10.5500 2.00000
38 -10.5202 2.00000
39 -10.2527 2.00000
40 -10.1809 2.00000
41 -10.0108 2.00000
42 -9.9252 2.00000
43 -9.8615 2.00000
44 -9.7807 2.00000
45 -9.6703 2.00000
46 -9.6400 2.00000
47 -9.5555 2.00000
48 -9.4919 2.00000
49 -9.4560 2.00000
50 -9.3963 2.00000
51 -9.2833 2.00000
52 -9.1734 2.00000
53 -9.1500 2.00000
54 -9.1112 2.00000
55 -9.0907 2.00000
56 -8.9592 2.00000
57 -8.8039 2.00000
58 -8.7191 2.00000
59 -8.6501 2.00000
60 -8.6469 2.00000
61 -8.4632 2.00000
62 -8.4364 2.00000
63 -8.2291 2.00000
64 -8.1899 2.00000
65 -8.1247 2.00000
66 -8.0781 2.00000
67 -7.9599 2.00000
68 -7.9239 2.00000
69 -7.8484 2.00000
70 -7.7898 2.00000
71 -7.5506 2.00000
72 -7.4712 2.00000
73 -7.4361 2.00000
74 -7.3544 2.00000
75 -7.1963 2.00000
76 -7.1055 2.00000
77 -7.0524 2.00000
78 -7.0307 2.00000
79 -6.8742 2.00000
80 -6.8541 2.00000
81 -6.7551 2.00000
82 -6.7373 2.00000
83 -6.6987 2.00000
84 -6.5613 2.00000
85 -6.1042 2.00000
86 -6.0536 2.00000
87 -5.9539 2.00000
88 -5.9063 2.00001
89 -5.4136 2.06275
90 -5.3940 2.04555
91 -5.3635 1.99283
92 -5.3325 1.89885
93 -0.8397 -0.00000
94 -0.7628 -0.00000
95 -0.3714 -0.00000
96 -0.3394 -0.00000
97 -0.2044 -0.00000
98 -0.1011 -0.00000
99 -0.0506 -0.00000
100 -0.0329 -0.00000
101 0.1434 0.00000
102 0.2417 0.00000
103 0.2838 0.00000
104 0.3301 0.00000
105 0.3708 0.00000
106 0.4067 0.00000
107 0.5150 0.00000
108 0.5223 0.00000
109 0.5442 0.00000
110 0.5972 0.00000
111 0.6316 0.00000
112 0.6634 0.00000
113 0.6714 0.00000
114 0.6955 0.00000
115 0.7470 0.00000
116 0.7642 0.00000
117 0.8039 0.00000
118 0.8139 0.00000
119 0.8378 0.00000
120 0.8469 0.00000
121 0.9061 0.00000
122 0.9209 0.00000
123 0.9274 0.00000
124 1.0357 0.00000
125 1.0545 0.00000
126 1.0816 0.00000
127 1.0952 0.00000
128 1.1104 0.00000
129 1.1471 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 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.538 18.001 0.002 0.004 -0.002 -0.006 -0.013 0.005
0.001 0.002 -4.317 0.001 -0.003 8.448 -0.003 0.005
0.003 0.004 0.001 -4.314 0.001 -0.003 8.443 -0.002
-0.001 -0.002 -0.003 0.001 -4.311 0.005 -0.002 8.436
-0.004 -0.006 8.448 -0.003 0.005 -18.666 0.005 -0.009
-0.010 -0.013 -0.003 8.443 -0.002 0.005 -18.657 0.003
0.004 0.005 0.005 -0.002 8.436 -0.009 0.003 -18.644
total augmentation occupancy for first ion, spin component: 1
7.249 -3.071 0.100 0.200 -0.036 0.015 0.031 -0.006
-3.071 1.329 -0.076 -0.157 0.036 -0.008 -0.017 0.004
0.100 -0.076 1.591 -0.001 -0.005 0.137 -0.003 0.005
0.200 -0.157 -0.001 1.585 -0.000 -0.003 0.131 -0.002
-0.036 0.036 -0.005 -0.000 1.600 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 5029.72456 3717.18097 5239.86661 602.48136 -445.38105 1363.94140
Hartree 7024.26969 5836.51889 7481.74430 508.02393 -378.03508 1321.15819
E(xc) -723.87846 -724.12047 -723.87785 0.29684 -0.32406 -0.11002
Local -14045.69679-11539.58482-14690.18769 -1103.56009 802.49749 -2687.20765
n-local -66.00542 -63.33413 -65.72164 -0.50360 0.41451 -1.55604
augment 10.98904 10.17362 10.14885 -0.32998 1.41761 -0.04699
Kinetic 2746.96348 2741.96025 2722.00910 -7.19289 20.11790 4.07942
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.8711631 -8.4429350 -13.2555837 -0.7844340 0.7073201 0.2583012
in kB -1.9352812 -1.5030088 -2.3597551 -0.1396447 0.1259169 0.0459827
external PRESSURE = -1.9326817 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
-----------------------------------------------------------------------------------------------
0.948E+02 -.314E+02 -.106E+03 -.936E+02 0.300E+02 0.103E+03 -.124E+01 0.138E+01 0.320E+01 0.445E-04 -.314E-04 0.806E-04
0.536E+02 0.183E+03 0.271E+02 -.533E+02 -.179E+03 -.268E+02 -.335E+00 -.295E+01 -.274E+00 0.781E-04 -.230E-04 0.122E-04
0.151E+03 0.112E+03 0.249E+02 -.149E+03 -.109E+03 -.246E+02 -.165E+01 -.260E+01 -.238E+00 0.378E-04 0.301E-04 0.249E-04
-.125E+03 -.280E+02 -.104E+03 0.122E+03 0.282E+02 0.102E+03 0.257E+01 -.426E+00 0.255E+01 -.503E-04 0.846E-05 -.335E-04
0.831E+02 -.548E+02 -.892E+02 -.802E+02 0.542E+02 0.879E+02 -.283E+01 0.592E+00 0.122E+01 -.988E-04 0.524E-04 -.270E-04
0.552E+02 -.148E+03 -.633E+02 -.530E+02 0.147E+03 0.621E+02 -.224E+01 0.167E+01 0.125E+01 -.179E-04 -.111E-03 0.640E-04
0.805E+02 0.549E+02 -.667E+00 -.826E+02 -.567E+02 -.775E+00 0.209E+01 0.178E+01 0.138E+01 0.107E-03 -.208E-04 0.729E-04
0.113E+03 0.230E+02 -.218E+02 -.113E+03 -.259E+02 0.234E+02 0.198E+00 0.286E+01 -.169E+01 0.621E-04 -.677E-04 0.250E-04
-.281E+02 -.159E+03 0.256E+02 0.298E+02 0.161E+03 -.267E+02 -.183E+01 -.269E+01 0.111E+01 0.348E-04 -.636E-05 0.539E-04
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-.285E+02 -.491E+02 -.471E+02 0.266E+02 0.519E+02 0.475E+02 0.189E+01 -.263E+01 -.447E+00 -.795E-05 0.661E-05 -.394E-04
-.375E+02 -.873E+02 -.558E+02 0.356E+02 0.869E+02 0.585E+02 0.184E+01 0.361E+00 -.283E+01 -.978E-04 -.107E-03 0.401E-05
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0.579E+02 0.972E+02 0.875E+02 -.596E+02 -.976E+02 -.889E+02 0.110E+01 0.594E+00 0.933E+00 -.689E-04 -.205E-06 -.705E-04
0.779E+02 0.108E+03 -.102E+03 -.798E+02 -.108E+03 0.103E+03 0.256E+01 0.338E+00 -.113E+01 -.224E-03 -.616E-04 -.322E-03
-.907E+02 -.639E+02 0.261E+03 0.127E+03 0.611E+02 -.271E+03 -.360E+02 0.285E+01 0.104E+02 0.126E-03 -.828E-04 0.256E-05
0.669E+02 -.559E+02 -.104E+03 -.734E+02 0.531E+02 0.121E+03 0.671E+01 0.290E+01 -.176E+02 0.135E-03 -.526E-04 0.110E-03
0.597E+02 -.111E+03 0.242E+03 -.258E+02 0.102E+03 -.240E+03 -.338E+02 0.886E+01 -.165E+01 0.949E-04 -.137E-03 -.483E-05
0.229E+03 -.228E+03 -.524E+02 -.213E+03 0.261E+03 0.439E+02 -.159E+02 -.332E+02 0.847E+01 0.581E-04 -.162E-03 0.159E-03
-.229E+02 0.243E+02 0.289E+03 0.734E+01 -.530E+02 -.307E+03 0.156E+02 0.287E+02 0.186E+02 -.182E-04 -.743E-05 -.153E-03
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-.804E+02 -.116E+03 0.249E+03 0.695E+02 0.831E+02 -.254E+03 0.109E+02 0.328E+02 0.546E+01 -.360E-04 -.163E-03 -.103E-03
-.306E+03 -.172E+03 -.279E+02 0.332E+03 0.159E+03 0.496E+01 -.263E+02 0.136E+02 0.233E+02 -.179E-03 -.143E-03 0.439E-04
-.135E+02 0.486E+02 -.608E+01 0.133E+02 -.503E+02 0.652E+01 0.168E+00 0.181E+01 -.446E+00 0.399E-04 0.403E-04 0.885E-04
0.930E+02 0.404E+02 -.200E+03 -.921E+02 -.554E+02 0.203E+03 -.119E+01 0.150E+02 -.307E+01 -.794E-05 0.264E-04 0.415E-04
-.495E+01 -.120E+03 0.632E+02 -.865E+01 0.121E+03 -.677E+02 0.135E+02 -.200E+00 0.475E+01 -.181E-03 -.825E-05 -.780E-04
-.328E+02 0.124E+03 -.161E+01 0.319E+02 -.124E+03 0.223E+01 0.105E+01 0.720E+00 -.693E-01 -.224E-04 -.190E-04 -.210E-03
-.600E+02 0.791E+02 -.205E+03 0.450E+02 -.856E+02 0.209E+03 0.125E+02 0.501E+01 -.620E+01 0.907E-04 0.565E-04 -.222E-03
-.706E+02 0.182E+03 0.101E+03 0.574E+02 -.183E+03 -.108E+03 0.142E+02 0.103E+01 0.597E+01 0.371E-05 0.731E-04 0.179E-04
0.431E+02 0.276E+02 -.719E+02 -.448E+02 -.303E+02 0.761E+02 0.163E+01 0.270E+01 -.422E+01 0.302E-05 0.101E-05 0.304E-04
0.817E+01 -.739E+02 -.423E+02 -.704E+01 0.788E+02 0.441E+02 -.113E+01 -.486E+01 -.174E+01 0.847E-05 -.111E-04 0.281E-04
0.446E+02 -.463E+02 0.771E+02 -.506E+02 0.496E+02 -.809E+02 0.610E+01 -.335E+01 0.390E+01 0.157E-04 -.125E-04 -.976E-05
0.257E+02 0.630E+02 -.497E+02 -.265E+02 -.653E+02 0.546E+02 0.729E+00 0.229E+01 -.484E+01 0.211E-04 -.253E-05 0.400E-05
-.372E+02 0.598E+02 0.336E+02 0.419E+02 -.617E+02 -.356E+02 -.467E+01 0.190E+01 0.197E+01 0.167E-04 -.970E-05 0.336E-05
0.487E+02 0.580E+02 0.412E+02 -.526E+02 -.598E+02 -.445E+02 0.388E+01 0.170E+01 0.330E+01 0.242E-04 -.104E-04 -.211E-05
0.709E+02 0.143E+02 0.469E+02 -.747E+02 -.137E+02 -.505E+02 0.387E+01 -.555E+00 0.366E+01 0.402E-05 0.407E-05 -.486E-05
0.558E+02 0.405E+02 -.474E+02 -.581E+02 -.422E+02 0.519E+02 0.228E+01 0.178E+01 -.449E+01 0.281E-05 0.848E-05 0.233E-04
0.224E+01 0.676E+02 0.276E+02 0.972E+00 -.715E+02 -.293E+02 -.324E+01 0.392E+01 0.174E+01 0.133E-04 0.177E-05 -.274E-05
0.640E+02 -.604E+02 0.933E+02 -.688E+02 0.646E+02 -.992E+02 0.466E+01 -.408E+01 0.573E+01 0.185E-04 -.234E-04 -.904E-05
0.113E+03 0.553E+00 -.449E+02 -.120E+03 -.249E+01 0.484E+02 0.743E+01 0.190E+01 -.338E+01 -.382E-04 -.284E-04 0.505E-04
-.134E+02 -.343E+02 0.481E+02 0.143E+02 0.351E+02 -.508E+02 -.102E+01 -.853E+00 0.284E+01 0.316E-04 -.680E-05 0.160E-04
0.706E+01 -.624E+02 -.271E+02 -.714E+01 0.648E+02 0.290E+02 0.675E-01 -.245E+01 -.191E+01 0.201E-04 -.255E-04 0.147E-04
-.153E+02 0.410E+02 -.849E+01 0.167E+02 -.431E+02 0.100E+02 -.147E+01 0.212E+01 -.159E+01 -.319E-04 0.184E-04 -.182E-04
-.792E+01 0.227E+02 0.556E+02 0.803E+01 -.234E+02 -.586E+02 -.103E+00 0.741E+00 0.299E+01 0.210E-05 0.194E-04 0.178E-04
0.251E+02 0.596E+02 -.131E+01 -.270E+02 -.617E+02 0.592E-01 0.194E+01 0.204E+01 0.127E+01 0.205E-04 0.237E-04 0.150E-04
-.182E+02 0.436E+02 -.311E+02 0.208E+02 -.451E+02 0.324E+02 -.252E+01 0.147E+01 -.124E+01 -.263E-04 0.294E-04 -.178E-04
0.853E+02 -.186E+02 -.259E+02 -.918E+02 0.207E+02 0.248E+02 0.669E+01 -.217E+01 0.112E+01 0.166E-04 0.523E-05 0.507E-05
-.191E+02 -.437E+02 -.785E+02 0.226E+02 0.481E+02 0.834E+02 -.340E+01 -.429E+01 -.480E+01 -.333E-05 0.353E-05 -.154E-04
-.440E+02 -.381E+02 0.678E+02 0.489E+02 0.403E+02 -.728E+02 -.486E+01 -.213E+01 0.495E+01 -.104E-03 -.325E-04 0.613E-04
-.263E+01 -.539E+02 -.592E+02 0.365E+01 0.569E+02 0.652E+02 -.104E+01 -.314E+01 -.621E+01 -.485E-04 -.558E-04 -.114E-03
-.201E+02 -.990E+01 -.856E+02 0.196E+02 0.999E+01 0.909E+02 0.532E+00 -.713E-01 -.524E+01 -.153E-04 0.124E-04 0.188E-05
-.930E+02 0.165E+02 -.750E+01 0.979E+02 -.183E+02 0.663E+01 -.488E+01 0.185E+01 0.864E+00 -.204E-04 -.530E-06 -.129E-04
-.358E+02 -.622E+02 0.741E+02 0.388E+02 0.691E+02 -.770E+02 -.301E+01 -.685E+01 0.288E+01 0.441E-05 0.151E-04 -.387E-04
0.152E+02 -.401E+01 -.807E+02 -.152E+02 0.305E+01 0.861E+02 0.159E-01 0.958E+00 -.531E+01 -.303E-04 0.242E-04 0.107E-04
0.443E+02 0.254E+02 0.605E+01 -.475E+02 -.290E+02 -.836E+01 0.324E+01 0.367E+01 0.232E+01 -.428E-04 0.102E-04 -.190E-04
0.415E+02 -.639E+02 -.955E+01 -.436E+02 0.686E+02 0.875E+01 0.214E+01 -.478E+01 0.815E+00 -.280E-04 0.357E-05 -.287E-06
0.114E+02 -.818E+02 0.140E+02 -.116E+02 0.867E+02 -.162E+02 0.179E+00 -.493E+01 0.215E+01 -.815E-05 -.287E-04 0.141E-04
0.445E+01 -.352E+02 -.735E+02 -.421E+01 0.358E+02 0.788E+02 -.233E+00 -.562E+00 -.533E+01 -.834E-05 -.173E-04 0.419E-04
0.625E+02 -.143E+02 -.468E+00 -.673E+02 0.119E+02 -.640E+00 0.476E+01 0.232E+01 0.110E+01 -.166E-04 -.262E-04 0.102E-04
-.357E+02 -.888E+02 0.869E+02 0.379E+02 0.953E+02 -.921E+02 -.211E+01 -.634E+01 0.510E+01 -.395E-06 -.154E-04 -.445E-04
-.372E+02 -.891E+02 -.705E+02 0.376E+02 0.946E+02 0.756E+02 -.373E+00 -.581E+01 -.549E+01 -.183E-04 0.214E-04 0.642E-04
-.459E+02 0.148E+02 0.508E+02 0.465E+02 -.149E+02 -.535E+02 -.710E+00 0.154E+00 0.290E+01 0.155E-04 0.572E-05 -.225E-04
-.706E+02 0.255E+02 -.190E+02 0.730E+02 -.264E+02 0.207E+02 -.244E+01 0.846E+00 -.168E+01 0.291E-04 -.597E-05 -.404E-04
0.381E+02 0.428E+02 -.219E+00 -.406E+02 -.440E+02 0.115E+01 0.261E+01 0.131E+01 -.925E+00 -.300E-04 -.414E-06 -.171E-04
0.759E+01 0.965E+00 0.516E+02 -.807E+01 0.582E+00 -.538E+02 0.542E+00 -.171E+01 0.240E+01 -.161E-04 0.973E-05 -.139E-04
0.385E+02 -.302E+01 -.270E+02 -.410E+02 0.518E+01 0.272E+02 0.237E+01 -.205E+01 -.204E+00 -.593E-04 0.217E-04 -.344E-04
0.186E+02 0.565E+02 -.249E+02 -.197E+02 -.594E+02 0.253E+02 0.107E+01 0.288E+01 -.387E+00 -.301E-04 -.275E-04 -.493E-04
-.266E+02 -.621E+02 -.549E+02 0.285E+02 0.726E+02 0.574E+02 -.133E+01 -.813E+01 -.184E+01 0.298E-04 0.190E-03 0.186E-04
-.768E+02 0.601E+02 -.446E+02 0.846E+02 -.659E+02 0.466E+02 -.630E+01 0.485E+01 -.155E+01 0.152E-03 -.103E-03 -.132E-05
-.685E+02 0.121E+02 0.636E+02 0.726E+02 -.109E+02 -.674E+02 -.477E+01 -.138E+01 0.444E+01 0.719E-05 0.237E-04 0.669E-05
-.347E+02 0.831E+02 -.321E+02 0.365E+02 -.883E+02 0.362E+02 -.194E+01 0.535E+01 -.417E+01 -.176E-05 0.216E-04 0.352E-05
-----------------------------------------------------------------------------------------------
0.401E+02 -.577E+02 -.308E+02 -.242E-12 -.242E-12 -.192E-12 -.401E+02 0.577E+02 0.308E+02 -.729E-04 -.546E-03 -.783E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.15710 10.57542 4.64909 -0.059587 0.021086 -0.063570
7.71091 7.96623 3.91915 0.008003 0.074044 0.000783
3.80436 9.15007 3.16787 0.003873 -0.016164 -0.003120
19.65750 12.75260 7.54242 -0.094936 -0.201518 -0.031379
16.75804 11.58570 7.57252 0.001690 0.058724 -0.039018
18.15384 15.48739 7.53984 -0.015057 0.016196 0.002214
7.76941 9.83050 4.02030 0.040216 0.004852 -0.059767
4.75298 10.74446 3.43631 -0.012152 -0.010354 -0.060702
10.51724 10.82392 5.16449 -0.100883 -0.214393 -0.053565
13.19145 9.52580 5.16600 0.005077 -0.023530 0.072410
10.94992 8.47285 7.03676 -0.043074 0.092157 -0.255802
18.46916 11.46532 6.82970 0.009095 0.128106 -0.063780
19.57840 14.47956 6.86830 -0.044285 -0.030519 -0.110989
19.37695 8.41659 6.77713 0.134231 -0.156307 -0.329605
17.44173 6.38709 5.72283 -0.555770 0.170687 -0.522189
17.27308 7.30154 8.63429 0.662418 -0.012614 0.454229
8.15161 10.48843 2.55013 -0.108795 0.011755 -0.012880
8.96682 10.23768 5.08211 0.282563 0.109722 0.073577
5.48215 11.26207 2.01704 0.116038 -0.125585 0.201915
3.69178 11.96479 3.84435 0.111047 0.037231 -0.037849
18.38715 11.63272 5.18210 0.012807 -0.000698 0.107204
19.06363 9.97179 7.18953 -0.022618 0.073605 0.053934
19.44990 14.26186 5.20869 -0.055609 -0.126985 0.159435
21.00391 15.30449 7.09564 0.131152 0.446294 0.361443
11.56186 9.55824 5.78839 -0.089418 0.094068 -0.010031
10.07362 9.23160 8.30797 -0.262617 -0.036357 -0.068386
13.85343 11.12168 5.25512 -0.081675 -0.000302 0.299092
18.01739 7.36486 7.03203 0.142489 0.300618 0.549956
18.36007 7.69319 9.95748 -2.443569 -1.548788 -1.596817
18.46379 5.13418 5.15303 0.989790 -0.221233 -0.607515
5.80762 10.00453 5.52615 0.002014 0.010734 0.015949
6.39169 11.59522 5.00421 0.009184 -0.021648 0.011057
7.38450 10.89420 2.08982 0.072256 -0.036570 0.031489
7.55437 7.50978 4.90641 -0.011164 -0.027804 0.033586
8.66219 7.58591 3.51881 0.015592 -0.011054 -0.005566
6.90863 7.62968 3.24797 -0.042327 -0.038925 -0.031294
3.00913 9.27541 2.41523 0.030199 -0.000280 0.025453
3.33619 8.79598 4.10084 0.006502 0.008350 -0.021823
4.47651 8.35175 2.81468 -0.026659 0.025781 0.009371
4.92799 11.72268 1.37375 -0.128305 0.103843 -0.140486
2.84198 11.71619 4.23232 -0.105637 -0.033235 0.050404
11.01276 11.22418 3.81238 -0.031861 -0.012933 0.085290
10.47997 11.99702 6.08343 -0.005578 0.007078 0.004853
13.91159 8.47472 5.95881 -0.014418 0.045851 -0.044276
13.24810 9.17481 3.71551 0.004660 0.002203 -0.004678
10.00789 7.49258 6.42314 0.006821 -0.005327 0.018633
12.13200 7.79542 7.61667 0.109179 -0.071532 0.073121
9.11996 9.55527 8.14110 0.135350 -0.048440 0.022318
10.54744 9.83961 8.96555 0.076975 0.118096 0.129252
14.54310 11.41406 4.56966 0.084759 0.052382 -0.046536
14.01697 11.57028 6.16116 -0.022532 -0.110531 -0.273102
19.53734 12.77734 8.63858 -0.001097 0.016930 0.019347
20.67641 12.37192 7.35167 0.022122 0.024033 -0.009693
18.76140 12.47801 4.85426 -0.005207 -0.007688 0.002324
16.76490 11.39518 8.65512 -0.004372 -0.000162 0.033537
16.09941 10.84144 7.09955 0.003003 -0.007692 0.012217
16.32041 12.58372 7.40080 0.026277 -0.057012 0.017979
18.12925 16.49463 7.09783 0.007322 0.024674 -0.006854
18.21618 15.59861 8.63306 0.004305 0.006223 0.024015
17.19208 15.00576 7.31363 -0.037320 -0.021774 -0.004561
19.69440 15.00591 4.64152 0.042739 0.125029 -0.099157
21.01952 16.01017 7.77449 -0.010739 -0.353842 -0.342643
19.72914 8.31374 5.31174 -0.054423 0.021659 0.232608
20.55717 8.00573 7.59315 -0.038733 0.006317 0.009845
16.17405 5.75215 6.20461 0.082600 0.041422 0.008794
17.18521 7.25259 4.51297 0.067075 -0.166460 0.241350
16.16195 8.27827 8.73044 -0.114338 0.107394 0.022072
16.77247 5.90680 8.81249 0.007225 0.032334 0.024875
18.52359 8.62472 10.16029 0.504246 2.353704 0.580813
19.13024 7.11469 10.13618 1.437664 -0.965633 0.378675
19.22057 5.35486 4.47238 -0.698552 -0.185936 0.617351
18.75486 4.36787 5.76417 -0.065251 0.136643 -0.115141
-----------------------------------------------------------------------------------
total drift: -0.017094 -0.031567 0.012983
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.3648495435 eV
energy without entropy= -383.4148684472 energy(sigma->0) = -383.38152251
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.492 0.013 2.176
2 0.672 1.506 0.017 2.196
3 0.671 1.502 0.017 2.190
4 0.671 1.493 0.013 2.177
5 0.672 1.504 0.017 2.194
6 0.672 1.506 0.017 2.195
7 0.667 0.960 0.334 1.961
8 0.672 0.956 0.316 1.945
9 0.677 0.953 0.260 1.890
10 0.678 0.981 0.237 1.897
11 0.680 0.983 0.235 1.898
12 0.665 0.957 0.333 1.955
13 0.673 0.962 0.320 1.955
14 0.672 0.963 0.275 1.910
15 0.678 0.988 0.245 1.911
16 0.679 0.967 0.224 1.870
17 1.244 2.947 0.010 4.202
18 1.236 2.968 0.005 4.209
19 1.241 2.955 0.010 4.207
20 1.245 2.945 0.010 4.201
21 1.244 2.947 0.010 4.201
22 1.234 2.980 0.005 4.218
23 1.242 2.954 0.010 4.205
24 1.245 2.940 0.010 4.195
25 0.974 2.189 0.006 3.169
26 0.963 2.237 0.014 3.215
27 0.963 2.232 0.014 3.209
28 0.975 2.200 0.006 3.181
29 0.963 2.276 0.016 3.255
30 0.964 2.222 0.013 3.200
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.154
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 0.165
37 0.161 0.002 0.000 0.163
38 0.161 0.002 0.000 0.163
39 0.161 0.002 0.000 0.163
40 0.155 0.006 0.000 0.162
41 0.156 0.006 0.000 0.162
42 0.151 0.001 0.000 0.151
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
47 0.153 0.001 0.000 0.153
48 0.160 0.004 0.000 0.164
49 0.162 0.004 0.000 0.166
50 0.161 0.004 0.000 0.165
51 0.159 0.004 0.000 0.163
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.164
61 0.155 0.006 0.000 0.161
62 0.152 0.005 0.000 0.158
63 0.150 0.001 0.000 0.151
64 0.152 0.001 0.000 0.153
65 0.151 0.001 0.000 0.152
66 0.149 0.001 0.000 0.150
67 0.153 0.001 0.000 0.153
68 0.152 0.001 0.000 0.152
69 0.175 0.005 0.000 0.181
70 0.172 0.005 0.000 0.177
71 0.155 0.004 0.000 0.158
72 0.160 0.004 0.000 0.164
--------------------------------------------------
tot 33.11 55.78 3.02 91.91
total amount of memory used by VASP MPI-rank0 563011. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7979. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 679.519
User time (sec): 606.507
System time (sec): 73.012
Elapsed time (sec): 681.502
Maximum memory used (kb): 1307336.
Average memory used (kb): N/A
Minor page faults: 383292
Major page faults: 0
Voluntary context switches: 12240