iterations/neb0_image01_iter53_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 09:11:16
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 0.203 0.529 0.305- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.254 0.399 0.257- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.124 0.458 0.207- 37 1.10 39 1.10 38 1.10 8 1.87
4 0.658 0.637 0.507- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.561 0.579 0.509- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.608 0.774 0.507- 58 1.10 60 1.10 59 1.10 13 1.87
7 0.256 0.492 0.264- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.156 0.538 0.225- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.348 0.541 0.340- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.437 0.477 0.341- 45 1.49 44 1.49 27 1.73 25 1.74
11 0.362 0.424 0.464- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.618 0.573 0.460- 22 1.65 21 1.66 5 1.87 4 1.88
13 0.655 0.724 0.462- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.649 0.420 0.456- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.584 0.319 0.385- 66 1.49 65 1.49 30 1.73 28 1.76
16 0.578 0.364 0.580- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.269 0.524 0.165- 33 0.98 7 1.65
18 0.297 0.512 0.334- 9 1.65 7 1.65
19 0.180 0.563 0.130- 40 0.97 8 1.68
20 0.121 0.599 0.253- 41 0.97 8 1.67
21 0.616 0.581 0.350- 54 0.98 12 1.66
22 0.638 0.498 0.484- 14 1.64 12 1.65
23 0.652 0.712 0.351- 61 0.97 13 1.68
24 0.703 0.766 0.477- 62 0.97 13 1.67
25 0.383 0.479 0.382- 10 1.74 9 1.75 11 1.76
26 0.333 0.462 0.550- 48 1.02 49 1.02 11 1.73
27 0.459 0.556 0.347- 51 1.01 50 1.02 10 1.73
28 0.603 0.368 0.474- 14 1.74 15 1.76 16 1.76
29 0.614 0.383 0.667- 70 1.02 69 1.02 16 1.72
30 0.618 0.256 0.348- 71 1.02 72 1.02 15 1.73
31 0.191 0.501 0.364- 1 1.10
32 0.211 0.580 0.329- 1 1.10
33 0.244 0.545 0.135- 17 0.98
34 0.249 0.376 0.323- 2 1.10
35 0.286 0.380 0.230- 2 1.10
36 0.228 0.382 0.212- 2 1.10
37 0.098 0.465 0.157- 3 1.10
38 0.109 0.441 0.269- 3 1.10
39 0.146 0.418 0.183- 3 1.10
40 0.162 0.587 0.087- 19 0.97
41 0.092 0.586 0.278- 20 0.97
42 0.365 0.562 0.250- 9 1.49
43 0.347 0.600 0.401- 9 1.49
44 0.461 0.424 0.393- 10 1.49
45 0.439 0.460 0.244- 10 1.49
46 0.331 0.375 0.424- 11 1.49
47 0.402 0.390 0.503- 11 1.49
48 0.301 0.478 0.538- 26 1.02
49 0.349 0.493 0.593- 26 1.02
50 0.482 0.571 0.301- 27 1.02
51 0.465 0.579 0.407- 27 1.01
52 0.654 0.639 0.580- 4 1.10
53 0.692 0.619 0.494- 4 1.10
54 0.628 0.623 0.328- 21 0.98
55 0.561 0.569 0.581- 5 1.10
56 0.539 0.542 0.477- 5 1.10
57 0.546 0.629 0.497- 5 1.10
58 0.607 0.824 0.477- 6 1.10
59 0.610 0.779 0.580- 6 1.10
60 0.576 0.750 0.492- 6 1.10
61 0.659 0.750 0.313- 23 0.97
62 0.703 0.800 0.523- 24 0.97
63 0.660 0.415 0.359- 14 1.50
64 0.688 0.400 0.511- 14 1.49
65 0.542 0.287 0.418- 15 1.49
66 0.575 0.362 0.306- 15 1.49
67 0.541 0.413 0.587- 16 1.49
68 0.562 0.295 0.592- 16 1.49
69 0.620 0.432 0.682- 29 1.02
70 0.641 0.355 0.680- 29 1.02
71 0.643 0.267 0.303- 30 1.02
72 0.628 0.218 0.388- 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)
0.202626840 0.529261450 0.305303810
0.254349930 0.398700410 0.256998110
0.124171630 0.458046260 0.206969570
0.657709570 0.637093190 0.507032090
0.561019710 0.578824120 0.508679950
0.607678150 0.774033850 0.506555560
0.256445090 0.491865430 0.263530510
0.155876050 0.537553150 0.224536650
0.348014930 0.541325570 0.339833830
0.437248060 0.476823720 0.340923730
0.362383110 0.424298810 0.464235890
0.618249820 0.572965700 0.459610810
0.655356980 0.723621080 0.461867980
0.648643560 0.420431050 0.456036320
0.583552470 0.319158540 0.385134990
0.578462370 0.364322170 0.580093900
0.268834960 0.524349700 0.165295130
0.296709940 0.511959860 0.333971380
0.180194930 0.563183810 0.129986650
0.120704770 0.598571540 0.252567590
0.616039810 0.580995820 0.349886350
0.638373230 0.498383520 0.484092600
0.652042870 0.712301200 0.351368120
0.702710370 0.765687930 0.477497220
0.382851980 0.478761750 0.381854660
0.332967910 0.461741010 0.549645140
0.459421450 0.556345360 0.347326130
0.603197050 0.368299910 0.473750770
0.613529460 0.383359860 0.667366310
0.618376740 0.256390440 0.347608560
0.190913050 0.500829720 0.363817700
0.210538340 0.580150560 0.329172730
0.243535080 0.545410850 0.134862050
0.249154090 0.375570920 0.322732460
0.286059960 0.379526430 0.230298990
0.227560000 0.381801000 0.212238930
0.097711400 0.464504950 0.156881210
0.108540780 0.440545950 0.269166880
0.146401570 0.417998740 0.183392450
0.161662530 0.586772270 0.087270800
0.092173680 0.585947210 0.277955250
0.364501380 0.561636260 0.250267310
0.346637100 0.600096210 0.400859920
0.461019910 0.424015330 0.393016000
0.439162430 0.459566570 0.244198000
0.330972890 0.375162630 0.423647160
0.401872660 0.389888190 0.503404430
0.301370100 0.478102520 0.538305820
0.348790890 0.492605590 0.593439740
0.482143820 0.571459480 0.301017160
0.465323290 0.578795100 0.406848100
0.653778550 0.638570980 0.580173020
0.691801110 0.618612290 0.494217650
0.628254560 0.623257680 0.327687210
0.560840170 0.569240140 0.580891220
0.538969860 0.541753890 0.477033290
0.546414030 0.628636000 0.497404110
0.606868600 0.824495150 0.477390780
0.609909410 0.779483190 0.579524210
0.575517190 0.749940600 0.491887430
0.659443770 0.749999190 0.313430570
0.703142470 0.800136810 0.522880590
0.660115070 0.415307070 0.359224590
0.687820160 0.399709210 0.510861750
0.541700040 0.287376250 0.418021320
0.575401630 0.361902810 0.305521470
0.540975680 0.413210650 0.586565290
0.561647510 0.294633640 0.591573740
0.620071260 0.432144400 0.681527280
0.640671190 0.354558510 0.680442340
0.642799970 0.267211310 0.302958920
0.627746930 0.218080610 0.388238040
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)
0.20262684 0.52926145 0.30530381
0.25434993 0.39870041 0.25699811
0.12417163 0.45804626 0.20696957
0.65770957 0.63709319 0.50703209
0.56101971 0.57882412 0.50867995
0.60767815 0.77403385 0.50655556
0.25644509 0.49186543 0.26353051
0.15587605 0.53755315 0.22453665
0.34801493 0.54132557 0.33983383
0.43724806 0.47682372 0.34092373
0.36238311 0.42429881 0.46423589
0.61824982 0.57296570 0.45961081
0.65535698 0.72362108 0.46186798
0.64864356 0.42043105 0.45603632
0.58355247 0.31915854 0.38513499
0.57846237 0.36432217 0.58009390
0.26883496 0.52434970 0.16529513
0.29670994 0.51195986 0.33397138
0.18019493 0.56318381 0.12998665
0.12070477 0.59857154 0.25256759
0.61603981 0.58099582 0.34988635
0.63837323 0.49838352 0.48409260
0.65204287 0.71230120 0.35136812
0.70271037 0.76568793 0.47749722
0.38285198 0.47876175 0.38185466
0.33296791 0.46174101 0.54964514
0.45942145 0.55634536 0.34732613
0.60319705 0.36829991 0.47375077
0.61352946 0.38335986 0.66736631
0.61837674 0.25639044 0.34760856
0.19091305 0.50082972 0.36381770
0.21053834 0.58015056 0.32917273
0.24353508 0.54541085 0.13486205
0.24915409 0.37557092 0.32273246
0.28605996 0.37952643 0.23029899
0.22756000 0.38180100 0.21223893
0.09771140 0.46450495 0.15688121
0.10854078 0.44054595 0.26916688
0.14640157 0.41799874 0.18339245
0.16166253 0.58677227 0.08727080
0.09217368 0.58594721 0.27795525
0.36450138 0.56163626 0.25026731
0.34663710 0.60009621 0.40085992
0.46101991 0.42401533 0.39301600
0.43916243 0.45956657 0.24419800
0.33097289 0.37516263 0.42364716
0.40187266 0.38988819 0.50340443
0.30137010 0.47810252 0.53830582
0.34879089 0.49260559 0.59343974
0.48214382 0.57145948 0.30101716
0.46532329 0.57879510 0.40684810
0.65377855 0.63857098 0.58017302
0.69180111 0.61861229 0.49421765
0.62825456 0.62325768 0.32768721
0.56084017 0.56924014 0.58089122
0.53896986 0.54175389 0.47703329
0.54641403 0.62863600 0.49740411
0.60686860 0.82449515 0.47739078
0.60990941 0.77948319 0.57952421
0.57551719 0.74994060 0.49188743
0.65944377 0.74999919 0.31343057
0.70314247 0.80013681 0.52288059
0.66011507 0.41530707 0.35922459
0.68782016 0.39970921 0.51086175
0.54170004 0.28737625 0.41802132
0.57540163 0.36190281 0.30552147
0.54097568 0.41321065 0.58656529
0.56164751 0.29463364 0.59157374
0.62007126 0.43214440 0.68152728
0.64067119 0.35455851 0.68044234
0.64279997 0.26721131 0.30295892
0.62774693 0.21808061 0.38823804
position of ions in cartesian coordinates (Angst):
6.07880520 10.58522900 4.57955715
7.63049790 7.97400820 3.85497165
3.72514890 9.16092520 3.10454355
19.73128710 12.74186380 7.60548135
16.83059130 11.57648240 7.63019925
18.23034450 15.48067700 7.59833340
7.69335270 9.83730860 3.95295765
4.67628150 10.75106300 3.36804975
10.44044790 10.82651140 5.09750745
13.11744180 9.53647440 5.11385595
10.87149330 8.48597620 6.96353835
18.54749460 11.45931400 6.89416215
19.66070940 14.47242160 6.92801970
19.45930680 8.40862100 6.84054480
17.50657410 6.38317080 5.77702485
17.35387110 7.28644340 8.70140850
8.06504880 10.48699400 2.47942695
8.90129820 10.23919720 5.00957070
5.40584790 11.26367620 1.94979975
3.62114310 11.97143080 3.78851385
18.48119430 11.61991640 5.24829525
19.15119690 9.96767040 7.26138900
19.56128610 14.24602400 5.27052180
21.08131110 15.31375860 7.16245830
11.48555940 9.57523500 5.72781990
9.98903730 9.23482020 8.24467710
13.78264350 11.12690720 5.20989195
18.09591150 7.36599820 7.10626155
18.40588380 7.66719720 10.01049465
18.55130220 5.12780880 5.21412840
5.72739150 10.01659440 5.45726550
6.31615020 11.60301120 4.93759095
7.30605240 10.90821700 2.02293075
7.47462270 7.51141840 4.84098690
8.58179880 7.59052860 3.45448485
6.82680000 7.63602000 3.18358395
2.93134200 9.29009900 2.35321815
3.25622340 8.81091900 4.03750320
4.39204710 8.35997480 2.75088675
4.84987590 11.73544540 1.30906200
2.76521040 11.71894420 4.16932875
10.93504140 11.23272520 3.75400965
10.39911300 12.00192420 6.01289880
13.83059730 8.48030660 5.89524000
13.17487290 9.19133140 3.66297000
9.92918670 7.50325260 6.35470740
12.05617980 7.79776380 7.55106645
9.04110300 9.56205040 8.07458730
10.46372670 9.85211180 8.90159610
14.46431460 11.42918960 4.51525740
13.95969870 11.57590200 6.10272150
19.61335650 12.77141960 8.70259530
20.75403330 12.37224580 7.41326475
18.84763680 12.46515360 4.91530815
16.82520510 11.38480280 8.71336830
16.16909580 10.83507780 7.15549935
16.39242090 12.57272000 7.46106165
18.20605800 16.48990300 7.16086170
18.29728230 15.58966380 8.69286315
17.26551570 14.99881200 7.37831145
19.78331310 14.99998380 4.70145855
21.09427410 16.00273620 7.84320885
19.80345210 8.30614140 5.38836885
20.63460480 7.99418420 7.66292625
16.25100120 5.74752500 6.27031980
17.26204890 7.23805620 4.58282205
16.22927040 8.26421300 8.79847935
16.84942530 5.89267280 8.87360610
18.60213780 8.64288800 10.22290920
19.22013570 7.09117020 10.20663510
19.28399910 5.34422620 4.54438380
18.83240790 4.36161220 5.82357060
--------------------------------------------------------------------------------------------------------
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 563000. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7968. 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 2378
Maximum index for augmentation-charges 1419 (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) : 0.1447323E+04 (-0.4419202E+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 = 13792.49658609
-Hartree energ DENC = -19311.22367517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.71145604
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02181068
eigenvalues EBANDS = -1103.53265013
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1447.32347970 eV
energy without entropy = 1447.30166902 energy(sigma->0) = 1447.31620947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1219505E+04 (-0.1142426E+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 = 13792.49658609
-Hartree energ DENC = -19311.22367517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.71145604
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01755973
eigenvalues EBANDS = -2323.03322319
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 227.81865569 eV
energy without entropy = 227.80109596 energy(sigma->0) = 227.81280244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5906905E+03 (-0.5872962E+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 = 13792.49658609
-Hartree energ DENC = -19311.22367517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.71145604
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02821954
eigenvalues EBANDS = -2913.73436658
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.87182788 eV
energy without entropy = -362.90004742 energy(sigma->0) = -362.88123440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7063743E+02 (-0.7036860E+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 = 13792.49658609
-Hartree energ DENC = -19311.22367517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.71145604
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03905121
eigenvalues EBANDS = -2984.38262724
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.50925687 eV
energy without entropy = -433.54830809 energy(sigma->0) = -433.52227394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1584775E+01 (-0.1582420E+01)
number of electron 184.0000058 magnetization
augmentation part 8.2864616 magnetization
Broyden mixing:
rms(total) = 0.42609E+01 rms(broyden)= 0.42584E+01
rms(prec ) = 0.44211E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13792.49658609
-Hartree energ DENC = -19311.22367517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.71145604
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03926877
eigenvalues EBANDS = -2985.96761971
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.09403178 eV
energy without entropy = -435.13330056 energy(sigma->0) = -435.10712137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4599578E+02 (-0.1480354E+02)
number of electron 184.0000044 magnetization
augmentation part 6.3930530 magnetization
Broyden mixing:
rms(total) = 0.20796E+01 rms(broyden)= 0.20788E+01
rms(prec ) = 0.21180E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1511
1.1511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13792.49658609
-Hartree energ DENC = -19740.07198487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.03094821
PAW double counting = 10121.80502231 -9976.31270064
entropy T*S EENTRO = 0.04701783
eigenvalues EBANDS = -2531.33484887
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.09825433 eV
energy without entropy = -389.14527216 energy(sigma->0) = -389.11392694
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3475079E+01 (-0.1337196E+01)
number of electron 184.0000041 magnetization
augmentation part 6.0996788 magnetization
Broyden mixing:
rms(total) = 0.10399E+01 rms(broyden)= 0.10397E+01
rms(prec ) = 0.10651E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2888
1.2888 1.2888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13792.49658609
-Hartree energ DENC = -19882.84317087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.25773371
PAW double counting = 15016.08310717 -14871.31278895
entropy T*S EENTRO = 0.03021043
eigenvalues EBANDS = -2392.57655815
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.62317498 eV
energy without entropy = -385.65338541 energy(sigma->0) = -385.63324512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1470238E+01 (-0.2163164E+00)
number of electron 184.0000042 magnetization
augmentation part 6.1966386 magnetization
Broyden mixing:
rms(total) = 0.43149E+00 rms(broyden)= 0.43142E+00
rms(prec ) = 0.45098E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4758
2.2758 1.0757 1.0757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13792.49658609
-Hartree energ DENC = -19955.86711130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.24258182
PAW double counting = 17229.79306765 -17085.23138641
entropy T*S EENTRO = 0.03775089
eigenvalues EBANDS = -2321.86613172
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.15293738 eV
energy without entropy = -384.19068827 energy(sigma->0) = -384.16552101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5462028E+00 (-0.1592267E+00)
number of electron 184.0000042 magnetization
augmentation part 6.1686474 magnetization
Broyden mixing:
rms(total) = 0.12882E+00 rms(broyden)= 0.12867E+00
rms(prec ) = 0.14740E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3145
2.2964 1.0783 0.9416 0.9416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13792.49658609
-Hartree energ DENC = -20038.71347629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.45204090
PAW double counting = 18912.90336115 -18768.65028672
entropy T*S EENTRO = 0.02108736
eigenvalues EBANDS = -2242.35775265
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60673457 eV
energy without entropy = -383.62782192 energy(sigma->0) = -383.61376368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.7434062E-01 (-0.1978580E-01)
number of electron 184.0000042 magnetization
augmentation part 6.1596081 magnetization
Broyden mixing:
rms(total) = 0.95643E-01 rms(broyden)= 0.95526E-01
rms(prec ) = 0.11210E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2225
2.3041 1.1208 1.0118 0.8379 0.8379
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13792.49658609
-Hartree energ DENC = -20055.57674859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.89456220
PAW double counting = 18977.43913646 -18833.15654244
entropy T*S EENTRO = 0.03688012
eigenvalues EBANDS = -2225.90797338
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53239394 eV
energy without entropy = -383.56927406 energy(sigma->0) = -383.54468731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.2094352E-01 (-0.1920315E-01)
number of electron 184.0000042 magnetization
augmentation part 6.1552258 magnetization
Broyden mixing:
rms(total) = 0.98062E-01 rms(broyden)= 0.97902E-01
rms(prec ) = 0.11574E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1803
2.2416 1.1095 1.1095 1.3121 0.9230 0.3862
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13792.49658609
-Hartree energ DENC = -20065.68174707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.10555254
PAW double counting = 18993.32132818 -18849.00727758
entropy T*S EENTRO = 0.04478997
eigenvalues EBANDS = -2216.03238817
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51145043 eV
energy without entropy = -383.55624040 energy(sigma->0) = -383.52638042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.9946676E-02 (-0.3796987E-01)
number of electron 184.0000042 magnetization
augmentation part 6.1594947 magnetization
Broyden mixing:
rms(total) = 0.96198E-01 rms(broyden)= 0.95936E-01
rms(prec ) = 0.10941E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1183
2.1310 1.7634 1.0608 1.0608 0.7378 0.7378 0.3365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13792.49658609
-Hartree energ DENC = -20078.53342538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.29615289
PAW double counting = 18974.24417908 -18829.87898000
entropy T*S EENTRO = 0.04115217
eigenvalues EBANDS = -2203.40887420
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50150375 eV
energy without entropy = -383.54265592 energy(sigma->0) = -383.51522114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 381
total energy-change (2. order) : 0.2235592E-01 (-0.1567991E-01)
number of electron 184.0000042 magnetization
augmentation part 6.1549424 magnetization
Broyden mixing:
rms(total) = 0.72022E-01 rms(broyden)= 0.71751E-01
rms(prec ) = 0.84817E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1054
2.1184 2.1184 1.0929 1.0929 0.8004 0.8004 0.4099 0.4099
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13792.49658609
-Hartree energ DENC = -20087.58236262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.46950672
PAW double counting = 18971.36631333 -18826.98184320
entropy T*S EENTRO = 0.04667850
eigenvalues EBANDS = -2194.53573225
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47914783 eV
energy without entropy = -383.52582633 energy(sigma->0) = -383.49470733
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1083126E-01 (-0.8133540E-02)
number of electron 184.0000042 magnetization
augmentation part 6.1538903 magnetization
Broyden mixing:
rms(total) = 0.62071E-01 rms(broyden)= 0.61928E-01
rms(prec ) = 0.72536E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1908
2.5668 2.5668 1.0813 1.0813 0.9284 0.9284 0.7921 0.3861 0.3861
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13792.49658609
-Hartree energ DENC = -20099.53501907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.66908725
PAW double counting = 18965.90965208 -18821.49718050
entropy T*S EENTRO = 0.04644325
eigenvalues EBANDS = -2182.79959128
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46831657 eV
energy without entropy = -383.51475982 energy(sigma->0) = -383.48379765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.6604039E-02 (-0.3174947E-02)
number of electron 184.0000042 magnetization
augmentation part 6.1505480 magnetization
Broyden mixing:
rms(total) = 0.38802E-01 rms(broyden)= 0.38517E-01
rms(prec ) = 0.45923E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1718
2.7008 2.7008 1.1099 1.1099 1.0029 0.8874 0.8874 0.4713 0.4240 0.4240
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13792.49658609
-Hartree energ DENC = -20116.41355397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.91690911
PAW double counting = 18941.30819152 -18796.85980257
entropy T*S EENTRO = 0.04761937
eigenvalues EBANDS = -2166.19936768
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46171253 eV
energy without entropy = -383.50933190 energy(sigma->0) = -383.47758565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.2541203E-02 (-0.1677475E-02)
number of electron 184.0000042 magnetization
augmentation part 6.1496737 magnetization
Broyden mixing:
rms(total) = 0.17663E-01 rms(broyden)= 0.17615E-01
rms(prec ) = 0.24182E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1741
3.0609 2.5865 0.9070 0.9070 1.0997 1.0997 0.9623 0.9623 0.4822 0.4241
0.4241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13792.49658609
-Hartree energ DENC = -20123.02649064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.00208037
PAW double counting = 18934.81246449 -18790.35855542
entropy T*S EENTRO = 0.04886695
eigenvalues EBANDS = -2159.68091118
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46425373 eV
energy without entropy = -383.51312068 energy(sigma->0) = -383.48054271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.5519319E-02 (-0.3664013E-03)
number of electron 184.0000042 magnetization
augmentation part 6.1489495 magnetization
Broyden mixing:
rms(total) = 0.15480E-01 rms(broyden)= 0.15468E-01
rms(prec ) = 0.20745E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1880
3.2583 2.5463 1.2054 1.2054 0.9778 0.9778 0.9697 0.8952 0.8952 0.4705
0.4268 0.4268
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13792.49658609
-Hartree energ DENC = -20128.91273274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.05153636
PAW double counting = 18922.05905077 -18777.59914659
entropy T*S EENTRO = 0.05083066
eigenvalues EBANDS = -2153.85760321
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46977305 eV
energy without entropy = -383.52060371 energy(sigma->0) = -383.48671660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.8867334E-02 (-0.7116823E-03)
number of electron 184.0000042 magnetization
augmentation part 6.1481390 magnetization
Broyden mixing:
rms(total) = 0.21371E-01 rms(broyden)= 0.21317E-01
rms(prec ) = 0.24320E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1524
3.4647 2.5166 1.2272 1.2272 0.9936 0.9936 0.9755 0.9217 0.9217 0.4467
0.4467 0.4231 0.4231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13792.49658609
-Hartree energ DENC = -20134.71290271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09306064
PAW double counting = 18915.09842847 -18770.63720884
entropy T*S EENTRO = 0.04900190
eigenvalues EBANDS = -2148.10731154
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47864038 eV
energy without entropy = -383.52764228 energy(sigma->0) = -383.49497435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2101395E-02 (-0.1656482E-03)
number of electron 184.0000042 magnetization
augmentation part 6.1485610 magnetization
Broyden mixing:
rms(total) = 0.11782E-01 rms(broyden)= 0.11774E-01
rms(prec ) = 0.14569E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1877
3.8505 2.5275 1.5193 1.5193 1.0528 1.0528 0.8930 0.8930 0.7603 0.7603
0.4630 0.4630 0.4368 0.4368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13792.49658609
-Hartree energ DENC = -20136.92043477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10901235
PAW double counting = 18911.87573785 -18767.41194022
entropy T*S EENTRO = 0.04961497
eigenvalues EBANDS = -2145.92102365
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48074178 eV
energy without entropy = -383.53035675 energy(sigma->0) = -383.49728010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.8741936E-02 (-0.1231682E-03)
number of electron 184.0000042 magnetization
augmentation part 6.1482138 magnetization
Broyden mixing:
rms(total) = 0.17122E-01 rms(broyden)= 0.17110E-01
rms(prec ) = 0.18976E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2601
4.5638 2.4684 2.1524 1.0513 1.0513 1.1645 1.0160 1.0160 0.9986 0.8511
0.8511 0.4338 0.4338 0.4248 0.4248
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13792.49658609
-Hartree energ DENC = -20141.84715984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13399247
PAW double counting = 18908.07071412 -18763.60623434
entropy T*S EENTRO = 0.04923364
eigenvalues EBANDS = -2141.02832146
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48948372 eV
energy without entropy = -383.53871735 energy(sigma->0) = -383.50589493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.5082897E-02 (-0.9832301E-04)
number of electron 184.0000042 magnetization
augmentation part 6.1483877 magnetization
Broyden mixing:
rms(total) = 0.64972E-02 rms(broyden)= 0.64676E-02
rms(prec ) = 0.76808E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3148
5.1813 2.4093 2.4093 1.2909 1.2909 0.9545 0.9545 1.1159 1.1159 1.0578
0.7738 0.7738 0.4328 0.4328 0.4215 0.4215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13792.49658609
-Hartree energ DENC = -20144.74481053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14820385
PAW double counting = 18907.34069909 -18762.87524668
entropy T*S EENTRO = 0.04978710
eigenvalues EBANDS = -2138.15149113
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49456661 eV
energy without entropy = -383.54435371 energy(sigma->0) = -383.51116231
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.7248324E-02 (-0.1103426E-03)
number of electron 184.0000042 magnetization
augmentation part 6.1476688 magnetization
Broyden mixing:
rms(total) = 0.94622E-02 rms(broyden)= 0.94340E-02
rms(prec ) = 0.10497E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3625
5.7778 2.7806 2.4163 1.3526 1.3526 1.0630 1.0630 1.1849 1.0240 1.0240
0.7995 0.7995 0.8157 0.4333 0.4333 0.4214 0.4214
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13792.49658609
-Hartree energ DENC = -20146.82880683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15015143
PAW double counting = 18909.39051912 -18764.92495287
entropy T*S EENTRO = 0.04999506
eigenvalues EBANDS = -2136.07701253
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50181494 eV
energy without entropy = -383.55180999 energy(sigma->0) = -383.51847995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.3878898E-02 (-0.3595380E-04)
number of electron 184.0000042 magnetization
augmentation part 6.1479314 magnetization
Broyden mixing:
rms(total) = 0.44354E-02 rms(broyden)= 0.44095E-02
rms(prec ) = 0.49719E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4305
6.7735 3.1536 2.4262 1.6263 1.1537 1.1537 1.1869 1.1869 0.9865 0.9865
0.9447 0.9447 0.7594 0.7594 0.4331 0.4331 0.4208 0.4208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13792.49658609
-Hartree energ DENC = -20147.79095142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14493086
PAW double counting = 18910.82390465 -18766.35722913
entropy T*S EENTRO = 0.04968590
eigenvalues EBANDS = -2135.11432639
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50569383 eV
energy without entropy = -383.55537974 energy(sigma->0) = -383.52225580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.3436687E-02 (-0.2504153E-04)
number of electron 184.0000042 magnetization
augmentation part 6.1481985 magnetization
Broyden mixing:
rms(total) = 0.39205E-02 rms(broyden)= 0.39049E-02
rms(prec ) = 0.43512E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4198
7.0068 3.1247 2.3685 1.3666 1.3666 1.2801 1.2801 1.0519 1.0519 1.1498
0.8780 0.8920 0.8920 0.7795 0.7795 0.4331 0.4331 0.4211 0.4211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13792.49658609
-Hartree energ DENC = -20148.53813574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14164870
PAW double counting = 18913.10672973 -18768.63922303
entropy T*S EENTRO = 0.04975319
eigenvalues EBANDS = -2134.36819506
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50913052 eV
energy without entropy = -383.55888371 energy(sigma->0) = -383.52571492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.8094970E-03 (-0.5062364E-05)
number of electron 184.0000042 magnetization
augmentation part 6.1480770 magnetization
Broyden mixing:
rms(total) = 0.26736E-02 rms(broyden)= 0.26714E-02
rms(prec ) = 0.30195E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4127
7.0994 3.1437 2.3686 1.7124 1.7124 1.0444 1.0444 1.1588 1.1588 1.1696
0.8378 0.8378 0.7887 0.7887 0.8977 0.7820 0.4331 0.4331 0.4210 0.4210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13792.49658609
-Hartree energ DENC = -20148.67598219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14159387
PAW double counting = 18912.39915387 -18767.93166251
entropy T*S EENTRO = 0.04972970
eigenvalues EBANDS = -2134.23106444
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50994002 eV
energy without entropy = -383.55966971 energy(sigma->0) = -383.52651658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1316212E-02 (-0.4451651E-05)
number of electron 184.0000042 magnetization
augmentation part 6.1479980 magnetization
Broyden mixing:
rms(total) = 0.14294E-02 rms(broyden)= 0.14256E-02
rms(prec ) = 0.17032E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5149
7.6911 4.1507 2.4273 2.4273 1.3025 1.3025 1.0849 1.0849 1.2378 1.2378
1.0816 0.9293 0.9293 0.7754 0.7754 0.8337 0.8337 0.4331 0.4331 0.4210
0.4210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13792.49658609
-Hartree energ DENC = -20148.75596743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13948186
PAW double counting = 18912.88128094 -18768.41370180
entropy T*S EENTRO = 0.04976797
eigenvalues EBANDS = -2134.15040947
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51125623 eV
energy without entropy = -383.56102420 energy(sigma->0) = -383.52784555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1586665E-02 (-0.1220417E-04)
number of electron 184.0000042 magnetization
augmentation part 6.1479516 magnetization
Broyden mixing:
rms(total) = 0.14550E-02 rms(broyden)= 0.14456E-02
rms(prec ) = 0.15920E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5046
7.7885 4.2277 2.4360 2.4360 1.4391 1.4391 1.2495 1.2495 1.0714 1.0714
1.0501 0.8840 0.8840 0.8604 0.8707 0.8707 0.7825 0.7825 0.4331 0.4331
0.4210 0.4210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13792.49658609
-Hartree energ DENC = -20148.89059719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13584564
PAW double counting = 18914.08678858 -18769.61925661
entropy T*S EENTRO = 0.04995876
eigenvalues EBANDS = -2134.01387376
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51284289 eV
energy without entropy = -383.56280166 energy(sigma->0) = -383.52949582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.3051127E-03 (-0.1674064E-05)
number of electron 184.0000042 magnetization
augmentation part 6.1479453 magnetization
Broyden mixing:
rms(total) = 0.11582E-02 rms(broyden)= 0.11575E-02
rms(prec ) = 0.12693E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5330
8.0878 4.6704 2.5873 2.5873 1.5080 1.5080 1.0986 1.0986 0.9870 0.9870
1.1749 1.1297 1.1297 0.7814 0.7814 0.8833 0.8833 0.8885 0.7780 0.4331
0.4331 0.4210 0.4210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13792.49658609
-Hartree energ DENC = -20148.94214578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13551160
PAW double counting = 18913.30329956 -18768.83578937
entropy T*S EENTRO = 0.04991091
eigenvalues EBANDS = -2133.96222661
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51314801 eV
energy without entropy = -383.56305891 energy(sigma->0) = -383.52978498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.2217400E-03 (-0.8712204E-06)
number of electron 184.0000042 magnetization
augmentation part 6.1479408 magnetization
Broyden mixing:
rms(total) = 0.57200E-03 rms(broyden)= 0.57095E-03
rms(prec ) = 0.63519E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5500
8.2568 5.0137 2.6333 2.6333 1.5814 1.5814 1.1142 1.1142 1.2455 1.2455
0.9661 0.9661 1.0530 1.0035 1.0035 0.8414 0.8001 0.8001 0.8198 0.8198
0.4331 0.4331 0.4210 0.4210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13792.49658609
-Hartree energ DENC = -20148.97024247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13526701
PAW double counting = 18913.07555230 -18768.60805030
entropy T*S EENTRO = 0.04988812
eigenvalues EBANDS = -2133.93407610
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51336975 eV
energy without entropy = -383.56325787 energy(sigma->0) = -383.52999912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1336146E-03 (-0.5387946E-06)
number of electron 184.0000042 magnetization
augmentation part 6.1479445 magnetization
Broyden mixing:
rms(total) = 0.37350E-03 rms(broyden)= 0.37075E-03
rms(prec ) = 0.42192E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5764
8.4270 5.3847 2.6657 2.6657 1.9214 1.4554 1.4554 1.5062 1.1124 1.1124
0.9919 0.9919 1.0665 1.0665 0.9167 0.9167 0.7791 0.7791 0.8527 0.8527
0.7830 0.4331 0.4331 0.4210 0.4210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13792.49658609
-Hartree energ DENC = -20148.99952395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13543823
PAW double counting = 18912.98787149 -18768.52041339
entropy T*S EENTRO = 0.04984052
eigenvalues EBANDS = -2133.90500795
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51350336 eV
energy without entropy = -383.56334388 energy(sigma->0) = -383.53011687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.9238748E-04 (-0.3894919E-06)
number of electron 184.0000042 magnetization
augmentation part 6.1479535 magnetization
Broyden mixing:
rms(total) = 0.37079E-03 rms(broyden)= 0.37009E-03
rms(prec ) = 0.40300E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5741
8.5126 5.4619 3.0606 2.5643 1.8423 1.8423 1.4054 1.4054 1.1377 1.1377
1.0212 1.0212 1.1076 1.1076 0.8993 0.8993 0.7756 0.7756 0.8132 0.8132
0.8067 0.8067 0.4331 0.4331 0.4210 0.4210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13792.49658609
-Hartree energ DENC = -20149.00690438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13526411
PAW double counting = 18912.94772097 -18768.48030906
entropy T*S EENTRO = 0.04985181
eigenvalues EBANDS = -2133.89751089
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51359575 eV
energy without entropy = -383.56344756 energy(sigma->0) = -383.53021302
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3982116E-04 (-0.1556712E-06)
number of electron 184.0000042 magnetization
augmentation part 6.1479581 magnetization
Broyden mixing:
rms(total) = 0.28209E-03 rms(broyden)= 0.28203E-03
rms(prec ) = 0.30767E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6252
8.6536 5.8757 3.3523 2.4864 2.1120 2.1120 1.3746 1.3746 1.1066 1.1066
1.0954 1.0954 1.2784 1.2784 0.9303 0.9303 0.7796 0.7796 0.9219 0.9219
0.9215 0.9215 0.7629 0.4331 0.4331 0.4210 0.4210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13792.49658609
-Hartree energ DENC = -20149.01290507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13528644
PAW double counting = 18912.89193695 -18768.42449920
entropy T*S EENTRO = 0.04985792
eigenvalues EBANDS = -2133.89160430
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51363557 eV
energy without entropy = -383.56349349 energy(sigma->0) = -383.53025488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.3840435E-04 (-0.1841287E-06)
number of electron 184.0000042 magnetization
augmentation part 6.1479493 magnetization
Broyden mixing:
rms(total) = 0.24592E-03 rms(broyden)= 0.24426E-03
rms(prec ) = 0.26843E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6398
8.7400 6.2697 3.7417 2.5528 2.5528 1.6015 1.6015 1.4104 1.4104 1.1363
1.1363 1.0772 1.0772 1.1757 0.9253 0.9253 1.0091 1.0091 0.7785 0.7785
0.8513 0.8513 0.8247 0.7696 0.4331 0.4331 0.4210 0.4210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13792.49658609
-Hartree energ DENC = -20149.01805239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13526990
PAW double counting = 18912.97973523 -18768.51230759
entropy T*S EENTRO = 0.04987522
eigenvalues EBANDS = -2133.88648603
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51367398 eV
energy without entropy = -383.56354920 energy(sigma->0) = -383.53029905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1254572E-04 (-0.9376373E-07)
number of electron 184.0000042 magnetization
augmentation part 6.1479461 magnetization
Broyden mixing:
rms(total) = 0.22906E-03 rms(broyden)= 0.22903E-03
rms(prec ) = 0.24717E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6228
8.7934 6.3403 3.8652 2.5556 2.5556 1.7370 1.7370 1.2505 1.2505 1.2165
1.2165 1.0803 1.0803 0.9447 0.9447 1.0374 1.0374 1.0294 0.7777 0.7777
0.8668 0.8668 0.8149 0.8149 0.7604 0.4331 0.4331 0.4210 0.4210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13792.49658609
-Hartree energ DENC = -20149.02050535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13526535
PAW double counting = 18912.99624639 -18768.52882639
entropy T*S EENTRO = 0.04987216
eigenvalues EBANDS = -2133.88403038
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51368652 eV
energy without entropy = -383.56355868 energy(sigma->0) = -383.53031057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3890204E-05 (-0.2921291E-07)
number of electron 184.0000042 magnetization
augmentation part 6.1479461 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13792.49658609
-Hartree energ DENC = -20149.02162359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13524913
PAW double counting = 18913.00199126 -18768.53455862
entropy T*S EENTRO = 0.04986195
eigenvalues EBANDS = -2133.88290223
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51369041 eV
energy without entropy = -383.56355236 energy(sigma->0) = -383.53031106
--------------------------------------------------------------------------------------------------------
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 -57.5882 2 -57.4237 3 -57.9734 4 -57.6532 5 -57.5823
6 -58.0293 7 -93.0746 8 -93.5225 9 -93.0551 10 -92.7927
11 -92.7842 12 -93.1951 13 -93.5764 14 -93.1404 15 -92.8329
16 -92.8043 17 -79.3792 18 -79.7217 19 -80.4410 20 -80.2508
21 -79.5070 22 -79.8103 23 -80.4974 24 -80.2851 25 -71.9853
26 -72.2360 27 -72.2620 28 -71.9474 29 -72.1622 30 -72.3468
31 -41.7098 32 -41.6157 33 -43.4204 34 -41.2207 35 -41.1744
36 -41.2819 37 -41.7767 38 -41.8086 39 -41.7410 40 -44.7587
41 -44.6816 42 -39.7692 43 -39.7414 44 -39.7072 45 -39.7764
46 -39.7231 47 -39.8067 48 -42.9318 49 -42.9325 50 -42.9143
51 -43.0022 52 -41.7657 53 -41.6838 54 -43.5556 55 -41.3824
56 -41.3138 57 -41.4524 58 -41.8240 59 -41.8537 60 -41.7949
61 -44.8180 62 -44.7336 63 -39.9104 64 -39.8394 65 -39.8544
66 -39.8373 67 -39.7504 68 -39.8096 69 -42.9069 70 -42.9276
71 -43.0646 72 -43.0576
E-fermi : -5.1971 XC(G=0): -1.0393 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0597 2.00000
2 -25.0121 2.00000
3 -24.5020 2.00000
4 -24.4576 2.00000
5 -24.1554 2.00000
6 -24.0683 2.00000
7 -23.6466 2.00000
8 -23.5390 2.00000
9 -20.5276 2.00000
10 -20.5180 2.00000
11 -20.3408 2.00000
12 -20.3291 2.00000
13 -19.5551 2.00000
14 -19.5477 2.00000
15 -17.2958 2.00000
16 -17.2365 2.00000
17 -16.8015 2.00000
18 -16.7075 2.00000
19 -16.4004 2.00000
20 -16.2811 2.00000
21 -13.7142 2.00000
22 -13.5977 2.00000
23 -13.3703 2.00000
24 -13.2434 2.00000
25 -12.8141 2.00000
26 -12.7657 2.00000
27 -12.5538 2.00000
28 -12.5178 2.00000
29 -12.2761 2.00000
30 -12.1554 2.00000
31 -11.7109 2.00000
32 -11.6403 2.00000
33 -11.4637 2.00000
34 -11.3547 2.00000
35 -11.3131 2.00000
36 -11.3054 2.00000
37 -10.5599 2.00000
38 -10.5257 2.00000
39 -10.2482 2.00000
40 -10.1862 2.00000
41 -10.0041 2.00000
42 -9.9358 2.00000
43 -9.8491 2.00000
44 -9.7943 2.00000
45 -9.6589 2.00000
46 -9.6288 2.00000
47 -9.5626 2.00000
48 -9.4959 2.00000
49 -9.4638 2.00000
50 -9.3875 2.00000
51 -9.2710 2.00000
52 -9.1695 2.00000
53 -9.1578 2.00000
54 -9.0970 2.00000
55 -9.0826 2.00000
56 -8.9543 2.00000
57 -8.7962 2.00000
58 -8.7310 2.00000
59 -8.6481 2.00000
60 -8.6317 2.00000
61 -8.4819 2.00000
62 -8.4576 2.00000
63 -8.2328 2.00000
64 -8.1990 2.00000
65 -8.0919 2.00000
66 -8.0805 2.00000
67 -7.9319 2.00000
68 -7.9279 2.00000
69 -7.8430 2.00000
70 -7.8051 2.00000
71 -7.5408 2.00000
72 -7.4708 2.00000
73 -7.4378 2.00000
74 -7.3558 2.00000
75 -7.1986 2.00000
76 -7.1027 2.00000
77 -7.0752 2.00000
78 -7.0386 2.00000
79 -6.8803 2.00000
80 -6.8583 2.00000
81 -6.7716 2.00000
82 -6.7382 2.00000
83 -6.7052 2.00000
84 -6.5769 2.00000
85 -6.1009 2.00000
86 -6.0500 2.00000
87 -5.9640 2.00000
88 -5.9039 2.00001
89 -5.4058 2.05815
90 -5.4024 2.05529
91 -5.3556 1.97611
92 -5.3345 1.91044
93 -0.8338 -0.00000
94 -0.7719 -0.00000
95 -0.3735 -0.00000
96 -0.3479 -0.00000
97 -0.2079 -0.00000
98 -0.1111 -0.00000
99 -0.0661 -0.00000
100 -0.0449 -0.00000
101 0.1397 0.00000
102 0.2376 0.00000
103 0.2842 0.00000
104 0.3320 0.00000
105 0.3716 0.00000
106 0.4066 0.00000
107 0.5099 0.00000
108 0.5223 0.00000
109 0.5411 0.00000
110 0.5974 0.00000
111 0.6338 0.00000
112 0.6583 0.00000
113 0.6724 0.00000
114 0.6953 0.00000
115 0.7484 0.00000
116 0.7572 0.00000
117 0.8007 0.00000
118 0.8138 0.00000
119 0.8286 0.00000
120 0.8409 0.00000
121 0.9029 0.00000
122 0.9157 0.00000
123 0.9238 0.00000
124 1.0307 0.00000
125 1.0468 0.00000
126 1.0800 0.00000
127 1.0961 0.00000
128 1.1127 0.00000
129 1.1408 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
10.180 13.537 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.537 18.000 0.002 0.004 -0.001 -0.006 -0.014 0.005
0.001 0.002 -4.316 0.001 -0.003 8.447 -0.003 0.005
0.003 0.004 0.001 -4.314 0.001 -0.003 8.442 -0.002
-0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.435
-0.004 -0.006 8.447 -0.003 0.005 -18.663 0.005 -0.010
-0.010 -0.014 -0.003 8.442 -0.002 0.005 -18.654 0.003
0.004 0.005 0.005 -0.002 8.435 -0.010 0.003 -18.642
total augmentation occupancy for first ion, spin component: 1
7.254 -3.074 0.101 0.202 -0.041 0.015 0.031 -0.007
-3.074 1.330 -0.076 -0.159 0.038 -0.008 -0.017 0.004
0.101 -0.076 1.591 -0.001 -0.005 0.137 -0.003 0.006
0.202 -0.159 -0.001 1.587 0.001 -0.003 0.131 -0.002
-0.041 0.038 -0.005 0.001 1.600 0.006 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.006 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.007 0.004 0.006 -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 5059.06245 3574.81756 5158.60374 596.16193 -449.32277 1359.74737
Hartree 7059.44601 5700.64577 7388.93814 497.26125 -376.93961 1318.58211
E(xc) -723.81070 -724.01131 -723.84052 0.27613 -0.30079 -0.11576
Local -14111.13743-11263.56454-14514.58110 -1085.83822 804.43244 -2680.39485
n-local -65.41125 -63.00142 -64.67956 0.07072 -0.26436 -1.35653
augment 11.01854 10.17753 10.07724 -0.32672 1.47373 -0.04105
Kinetic 2746.60340 2741.07298 2721.48549 -7.47928 20.82677 3.66708
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.4662409 -11.1006864 -11.2338337 0.1258031 -0.0945943 0.0883682
in kB -2.0412168 -1.9761409 -1.9998437 0.0223954 -0.0168396 0.0157313
external PRESSURE = -2.0057338 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
-----------------------------------------------------------------------------------------------
0.923E+02 -.316E+02 -.107E+03 -.911E+02 0.302E+02 0.103E+03 -.112E+01 0.135E+01 0.328E+01 -.106E-03 -.297E-05 0.974E-04
0.524E+02 0.182E+03 0.264E+02 -.521E+02 -.179E+03 -.262E+02 -.313E+00 -.305E+01 -.296E+00 -.469E-04 -.159E-03 -.673E-04
0.150E+03 0.112E+03 0.247E+02 -.148E+03 -.109E+03 -.244E+02 -.168E+01 -.256E+01 -.251E+00 -.929E-04 -.446E-05 -.476E-05
-.122E+03 -.282E+02 -.105E+03 0.120E+03 0.284E+02 0.102E+03 0.270E+01 -.166E+00 0.257E+01 0.593E-04 -.126E-03 0.337E-04
0.873E+02 -.524E+02 -.858E+02 -.844E+02 0.519E+02 0.845E+02 -.289E+01 0.572E+00 0.120E+01 0.225E-03 -.818E-04 0.174E-03
0.567E+02 -.147E+03 -.618E+02 -.545E+02 0.145E+03 0.605E+02 -.222E+01 0.166E+01 0.130E+01 0.533E-04 -.376E-04 0.107E-03
0.783E+02 0.539E+02 -.249E+01 -.805E+02 -.558E+02 0.882E+00 0.224E+01 0.186E+01 0.161E+01 -.688E-04 -.367E-04 -.141E-04
0.112E+03 0.228E+02 -.209E+02 -.112E+03 -.257E+02 0.226E+02 0.179E+00 0.285E+01 -.170E+01 -.974E-04 -.659E-05 0.280E-04
-.313E+02 -.160E+03 0.259E+02 0.329E+02 0.162E+03 -.271E+02 -.164E+01 -.249E+01 0.118E+01 -.408E-03 0.219E-03 -.116E-03
-.608E+02 0.938E+02 0.731E+02 0.624E+02 -.949E+02 -.740E+02 -.159E+01 0.106E+01 0.908E+00 0.311E-03 -.513E-03 -.157E-03
0.884E+01 0.161E+03 -.743E+02 -.906E+01 -.163E+03 0.756E+02 0.219E+00 0.218E+01 -.129E+01 -.581E-04 -.415E-03 0.235E-03
-.228E+02 -.479E+02 -.475E+02 0.212E+02 0.507E+02 0.478E+02 0.165E+01 -.279E+01 -.319E+00 0.243E-03 -.267E-03 0.660E-04
-.354E+02 -.867E+02 -.561E+02 0.334E+02 0.863E+02 0.587E+02 0.200E+01 0.464E+00 -.259E+01 0.413E-04 -.656E-04 0.341E-04
-.201E+03 0.101E+03 0.496E+02 0.203E+03 -.103E+03 -.511E+02 -.195E+01 0.220E+01 0.154E+01 -.128E-03 -.373E-03 -.463E-04
0.595E+02 0.950E+02 0.858E+02 -.614E+02 -.954E+02 -.875E+02 0.183E+01 0.379E+00 0.170E+01 0.717E-03 -.548E-03 -.629E-04
0.827E+02 0.107E+03 -.975E+02 -.840E+02 -.108E+03 0.994E+02 0.140E+01 0.212E+00 -.188E+01 0.171E-03 -.123E-03 -.528E-03
-.927E+02 -.619E+02 0.261E+03 0.128E+03 0.582E+02 -.272E+03 -.356E+02 0.366E+01 0.108E+02 -.632E-04 -.777E-04 -.221E-03
0.651E+02 -.545E+02 -.101E+03 -.719E+02 0.513E+02 0.118E+03 0.673E+01 0.323E+01 -.173E+02 -.392E-03 0.134E-04 -.449E-04
0.588E+02 -.110E+03 0.243E+03 -.250E+02 0.101E+03 -.242E+03 -.337E+02 0.927E+01 -.126E+01 -.672E-04 -.671E-04 -.135E-03
0.226E+03 -.229E+03 -.540E+02 -.211E+03 0.262E+03 0.463E+02 -.160E+02 -.333E+02 0.771E+01 -.122E-03 -.207E-04 0.142E-03
-.197E+02 0.263E+02 0.287E+03 0.467E+01 -.553E+02 -.306E+03 0.150E+02 0.290E+02 0.184E+02 0.342E-03 -.213E-03 -.218E-04
-.194E+03 0.449E+02 -.844E+02 0.200E+03 -.429E+02 0.992E+02 -.581E+01 -.199E+01 -.148E+02 0.976E-04 -.569E-03 -.744E-04
-.834E+02 -.113E+03 0.249E+03 0.741E+02 0.794E+02 -.255E+03 0.924E+01 0.333E+02 0.566E+01 0.137E-03 -.130E-03 -.130E-03
-.302E+03 -.172E+03 -.279E+02 0.328E+03 0.159E+03 0.391E+01 -.261E+02 0.132E+02 0.240E+02 -.526E-04 -.120E-03 0.416E-04
-.184E+02 0.468E+02 -.700E+01 0.184E+02 -.483E+02 0.749E+01 0.119E-01 0.146E+01 -.474E+00 -.222E-03 -.298E-03 -.229E-05
0.903E+02 0.415E+02 -.200E+03 -.890E+02 -.569E+02 0.203E+03 -.116E+01 0.155E+02 -.333E+01 -.106E-03 0.102E-04 0.265E-03
-.132E+02 -.120E+03 0.599E+02 -.415E+00 0.120E+03 -.645E+02 0.136E+02 0.278E-01 0.448E+01 0.624E-03 -.488E-04 0.688E-04
-.289E+02 0.123E+03 0.658E+00 0.279E+02 -.124E+03 -.312E+00 0.104E+01 0.548E+00 -.359E+00 0.327E-03 -.490E-03 -.277E-03
-.595E+02 0.767E+02 -.208E+03 0.460E+02 -.820E+02 0.214E+03 0.135E+02 0.541E+01 -.636E+01 0.996E-04 -.718E-04 -.483E-03
-.679E+02 0.179E+03 0.981E+02 0.542E+02 -.180E+03 -.104E+03 0.137E+02 0.854E+00 0.561E+01 -.135E-03 0.127E-03 0.508E-04
0.427E+02 0.275E+02 -.720E+02 -.443E+02 -.302E+02 0.762E+02 0.164E+01 0.268E+01 -.422E+01 -.348E-04 0.513E-06 0.409E-04
0.750E+01 -.739E+02 -.425E+02 -.636E+01 0.787E+02 0.442E+02 -.114E+01 -.485E+01 -.176E+01 -.272E-04 0.971E-05 0.319E-04
0.436E+02 -.479E+02 0.768E+02 -.497E+02 0.514E+02 -.807E+02 0.608E+01 -.349E+01 0.390E+01 -.971E-05 -.351E-05 -.407E-04
0.253E+02 0.631E+02 -.496E+02 -.261E+02 -.654E+02 0.544E+02 0.722E+00 0.231E+01 -.481E+01 -.148E-04 -.401E-04 0.340E-05
-.375E+02 0.599E+02 0.335E+02 0.421E+02 -.618E+02 -.354E+02 -.465E+01 0.191E+01 0.196E+01 0.286E-05 -.534E-04 -.311E-04
0.484E+02 0.581E+02 0.410E+02 -.522E+02 -.598E+02 -.443E+02 0.387E+01 0.170E+01 0.328E+01 -.440E-05 -.378E-04 -.256E-04
0.708E+02 0.141E+02 0.469E+02 -.747E+02 -.135E+02 -.506E+02 0.388E+01 -.576E+00 0.368E+01 -.159E-04 0.136E-06 -.548E-05
0.557E+02 0.403E+02 -.476E+02 -.580E+02 -.421E+02 0.521E+02 0.229E+01 0.177E+01 -.451E+01 -.223E-04 0.540E-05 0.157E-04
0.214E+01 0.678E+02 0.276E+02 0.108E+01 -.718E+02 -.293E+02 -.323E+01 0.395E+01 0.175E+01 -.158E-04 -.193E-05 -.912E-05
0.633E+02 -.611E+02 0.925E+02 -.679E+02 0.651E+02 -.980E+02 0.458E+01 -.408E+01 0.558E+01 -.159E-04 -.380E-05 -.354E-04
0.112E+03 0.688E+00 -.441E+02 -.119E+03 -.257E+01 0.473E+02 0.736E+01 0.190E+01 -.327E+01 -.192E-04 -.284E-05 0.296E-04
-.141E+02 -.345E+02 0.480E+02 0.151E+02 0.354E+02 -.509E+02 -.103E+01 -.882E+00 0.286E+01 -.409E-04 0.319E-04 -.828E-04
0.657E+01 -.625E+02 -.269E+02 -.665E+01 0.649E+02 0.289E+02 0.734E-01 -.245E+01 -.190E+01 -.548E-04 0.642E-04 0.326E-04
-.168E+02 0.411E+02 -.841E+01 0.182E+02 -.433E+02 0.100E+02 -.148E+01 0.217E+01 -.159E+01 0.116E-03 -.142E-03 0.377E-04
-.885E+01 0.225E+02 0.551E+02 0.896E+01 -.232E+02 -.582E+02 -.104E+00 0.731E+00 0.300E+01 0.460E-04 -.950E-04 -.110E-03
0.245E+02 0.596E+02 -.131E+01 -.264E+02 -.616E+02 0.525E-01 0.194E+01 0.204E+01 0.125E+01 -.202E-04 -.836E-04 -.564E-05
-.186E+02 0.434E+02 -.307E+02 0.211E+02 -.449E+02 0.320E+02 -.246E+01 0.146E+01 -.123E+01 0.496E-04 -.808E-04 0.477E-04
0.850E+02 -.190E+02 -.255E+02 -.918E+02 0.212E+02 0.243E+02 0.675E+01 -.223E+01 0.116E+01 -.996E-04 0.259E-04 0.304E-04
-.192E+02 -.438E+02 -.777E+02 0.225E+02 0.480E+02 0.824E+02 -.332E+01 -.425E+01 -.469E+01 0.272E-04 0.473E-04 0.939E-04
-.448E+02 -.387E+02 0.670E+02 0.495E+02 0.408E+02 -.719E+02 -.473E+01 -.217E+01 0.493E+01 0.221E-03 0.734E-04 -.176E-03
-.578E+01 -.542E+02 -.597E+02 0.698E+01 0.575E+02 0.661E+02 -.119E+01 -.327E+01 -.635E+01 0.105E-03 0.115E-03 0.224E-03
-.196E+02 -.100E+02 -.855E+02 0.191E+02 0.101E+02 0.907E+02 0.521E+00 -.943E-01 -.523E+01 0.391E-05 -.189E-04 0.193E-04
-.927E+02 0.161E+02 -.758E+01 0.976E+02 -.179E+02 0.671E+01 -.490E+01 0.179E+01 0.872E+00 -.529E-05 -.365E-04 -.455E-05
-.345E+02 -.624E+02 0.744E+02 0.375E+02 0.693E+02 -.774E+02 -.297E+01 -.689E+01 0.294E+01 0.546E-04 0.801E-05 -.310E-04
0.166E+02 -.365E+01 -.799E+02 -.166E+02 0.268E+01 0.852E+02 0.820E-01 0.961E+00 -.530E+01 0.344E-04 -.251E-04 0.801E-04
0.463E+02 0.255E+02 0.739E+01 -.495E+02 -.291E+02 -.970E+01 0.325E+01 0.364E+01 0.231E+01 0.664E-04 -.700E-04 0.407E-04
0.425E+02 -.631E+02 -.896E+01 -.446E+02 0.679E+02 0.815E+01 0.216E+01 -.480E+01 0.805E+00 0.304E-04 0.374E-04 0.429E-04
0.117E+02 -.815E+02 0.139E+02 -.118E+02 0.864E+02 -.161E+02 0.174E+00 -.495E+01 0.212E+01 0.117E-04 -.441E-04 0.332E-04
0.459E+01 -.348E+02 -.733E+02 -.433E+01 0.354E+02 0.786E+02 -.251E+00 -.550E+00 -.531E+01 0.797E-05 -.124E-04 0.178E-04
0.626E+02 -.138E+02 -.548E+00 -.674E+02 0.115E+02 -.524E+00 0.475E+01 0.231E+01 0.106E+01 0.440E-04 0.521E-05 0.316E-04
-.334E+02 -.889E+02 0.866E+02 0.353E+02 0.952E+02 -.916E+02 -.190E+01 -.632E+01 0.504E+01 0.162E-04 -.194E-04 -.346E-04
-.367E+02 -.892E+02 -.722E+02 0.370E+02 0.952E+02 0.780E+02 -.359E+00 -.597E+01 -.579E+01 -.841E-05 -.288E-04 0.131E-04
-.453E+02 0.149E+02 0.509E+02 0.460E+02 -.150E+02 -.539E+02 -.719E+00 0.161E+00 0.298E+01 -.221E-04 -.969E-04 0.449E-04
-.701E+02 0.256E+02 -.192E+02 0.725E+02 -.264E+02 0.208E+02 -.242E+01 0.852E+00 -.170E+01 -.609E-04 -.511E-04 -.559E-04
0.384E+02 0.422E+02 -.544E+00 -.410E+02 -.435E+02 0.153E+01 0.263E+01 0.133E+01 -.980E+00 0.177E-03 -.178E-04 -.405E-04
0.815E+01 0.386E+00 0.514E+02 -.869E+01 0.142E+01 -.539E+02 0.541E+00 -.179E+01 0.250E+01 0.118E-03 -.138E-03 0.875E-04
0.396E+02 -.333E+01 -.262E+02 -.419E+02 0.532E+01 0.264E+02 0.233E+01 -.199E+01 -.205E+00 0.889E-04 -.538E-04 -.330E-04
0.192E+02 0.563E+02 -.244E+02 -.203E+02 -.592E+02 0.248E+02 0.108E+01 0.287E+01 -.383E+00 0.735E-04 0.299E-04 -.103E-03
-.270E+02 -.582E+02 -.539E+02 0.283E+02 0.651E+02 0.555E+02 -.131E+01 -.687E+01 -.158E+01 0.436E-04 0.130E-03 -.363E-04
-.751E+02 0.566E+02 -.445E+02 0.808E+02 -.607E+02 0.460E+02 -.571E+01 0.411E+01 -.148E+01 0.128E-03 -.867E-04 -.683E-04
-.692E+02 0.115E+02 0.651E+02 0.743E+02 -.100E+02 -.700E+02 -.514E+01 -.151E+01 0.484E+01 -.344E-03 -.648E-04 0.351E-03
-.339E+02 0.832E+02 -.324E+02 0.358E+02 -.886E+02 0.366E+02 -.190E+01 0.544E+01 -.423E+01 -.136E-03 0.410E-03 -.264E-03
-----------------------------------------------------------------------------------------------
0.411E+02 -.599E+02 -.321E+02 0.128E-12 -.199E-12 -.199E-12 -.411E+02 0.599E+02 0.321E+02 0.177E-02 -.481E-02 -.887E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.07881 10.58523 4.57956 0.039173 -0.015588 -0.009301
7.63050 7.97401 3.85497 0.012789 -0.017443 -0.003489
3.72515 9.16093 3.10454 0.002772 -0.010760 -0.001953
19.73129 12.74186 7.60548 -0.011654 0.006247 0.022499
16.83059 11.57648 7.63020 -0.004112 0.008381 -0.025694
18.23034 15.48068 7.59833 -0.012405 -0.026444 -0.004946
7.69335 9.83731 3.95296 0.003244 -0.016118 0.012056
4.67628 10.75106 3.36805 0.021327 -0.004340 0.014354
10.44045 10.82651 5.09751 0.001717 0.005505 -0.005333
13.11744 9.53647 5.11386 -0.015942 0.006446 0.005484
10.87149 8.48598 6.96354 -0.005184 -0.019911 0.014196
18.54749 11.45931 6.89416 0.017957 -0.020694 0.002053
19.66071 14.47242 6.92802 0.003576 0.033357 -0.005198
19.45931 8.40862 6.84054 0.019899 -0.020958 0.001068
17.50657 6.38317 5.77702 -0.018604 0.023361 0.021688
17.35387 7.28644 8.70141 0.038011 -0.001133 0.044922
8.06505 10.48699 2.47943 0.001410 0.017624 -0.028949
8.90130 10.23920 5.00957 -0.041785 0.003424 -0.000932
5.40585 11.26368 1.94980 -0.022481 0.030274 -0.016161
3.62114 11.97143 3.78851 -0.072509 0.010452 0.014906
18.48119 11.61992 5.24830 -0.034869 -0.028719 0.027064
19.15120 9.96767 7.26139 -0.032448 0.028811 -0.002091
19.56129 14.24602 5.27052 -0.042049 0.003556 0.010489
21.08131 15.31376 7.16246 0.007318 -0.022957 -0.000767
11.48556 9.57523 5.72782 -0.002602 -0.030762 0.012960
9.98904 9.23482 8.24468 0.054105 0.021633 0.021349
13.78264 11.12691 5.20989 0.062726 0.006512 -0.146424
18.09591 7.36600 7.10626 -0.005682 -0.004260 -0.013233
18.40588 7.66720 10.01049 -0.054408 0.042817 -0.034706
18.55130 5.12781 5.21413 -0.008114 -0.067876 0.054493
5.72739 10.01659 5.45727 0.004465 -0.000320 0.019002
6.31615 11.60301 4.93759 -0.004995 -0.001245 -0.001169
7.30605 10.90822 2.02293 0.013184 -0.030703 0.021816
7.47462 7.51142 4.84099 -0.007619 0.011670 0.007503
8.58180 7.59053 3.45448 -0.013494 0.003751 -0.004077
6.82680 7.63602 3.18358 -0.005800 -0.012548 -0.007645
2.93134 9.29010 2.35322 -0.011318 -0.002455 -0.006527
3.25622 8.81092 4.03750 -0.004987 -0.002653 0.002772
4.39205 8.35997 2.75089 -0.004588 0.003036 0.002322
4.84988 11.73545 1.30906 0.011168 -0.008540 0.007207
2.76521 11.71894 4.16933 0.049001 0.015940 -0.025551
10.93504 11.23273 3.75401 0.017725 0.003423 -0.023635
10.39911 12.00192 6.01290 -0.010857 0.019106 0.019487
13.83060 8.48031 5.89524 0.014595 -0.012120 0.018803
13.17487 9.19133 3.66297 0.005090 0.003988 -0.025649
9.92919 7.50325 6.35471 0.006118 0.003347 -0.001921
12.05618 7.79776 7.55107 -0.019602 0.016212 -0.001460
9.04110 9.56205 8.07459 -0.026888 -0.003038 -0.011099
10.46373 9.85211 8.90160 -0.014524 -0.026058 -0.024431
14.46431 11.42919 4.51526 -0.041228 -0.030024 0.030435
13.95970 11.57590 6.10272 0.005812 0.028602 0.107638
19.61336 12.77142 8.70260 0.003290 0.012078 -0.006674
20.75403 12.37225 7.41326 0.008570 -0.021989 -0.001468
18.84764 12.46515 4.91531 0.021697 0.023895 -0.000242
16.82521 11.38480 8.71337 0.026618 -0.005922 0.010969
16.16910 10.83508 7.15550 0.018514 -0.005432 -0.003130
16.39242 12.57272 7.46106 0.012379 0.001557 -0.006116
18.20606 16.48990 7.16086 -0.001564 0.019038 -0.013260
18.29728 15.58966 8.69286 0.009941 -0.000364 -0.012180
17.26552 14.99881 7.37831 0.010055 0.001839 -0.009017
19.78331 14.99998 4.70146 0.006784 -0.002312 0.002073
21.09427 16.00274 7.84321 -0.005773 0.012766 0.021307
19.80345 8.30614 5.38837 0.004484 0.008476 0.011973
20.63460 7.99418 7.66293 -0.025539 0.008930 -0.012275
16.25100 5.74753 6.27032 0.003900 0.005002 0.003852
17.26205 7.23806 4.58282 0.000522 0.020407 -0.006167
16.22927 8.26421 8.79848 -0.004091 -0.006164 -0.002854
16.84943 5.89267 8.87361 0.007034 0.003267 0.000087
18.60214 8.64289 10.22291 -0.002730 -0.027206 0.001169
19.22014 7.09117 10.20664 0.024329 -0.016074 0.004471
19.28400 5.34423 4.54438 0.037340 0.010216 -0.038284
18.83241 4.36161 5.82357 -0.018190 0.038186 -0.028465
-----------------------------------------------------------------------------------
total drift: 0.010852 -0.035866 -0.003818
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5136904112 eV
energy without entropy= -383.5635523573 energy(sigma->0) = -383.53031106
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.672 1.492 0.013 2.177
2 0.672 1.505 0.017 2.194
3 0.672 1.505 0.017 2.193
4 0.672 1.493 0.013 2.178
5 0.672 1.503 0.017 2.193
6 0.671 1.504 0.017 2.192
7 0.667 0.959 0.333 1.959
8 0.673 0.959 0.318 1.950
9 0.677 0.963 0.267 1.907
10 0.679 0.984 0.239 1.902
11 0.679 0.980 0.234 1.894
12 0.665 0.958 0.333 1.956
13 0.672 0.959 0.318 1.948
14 0.673 0.965 0.274 1.912
15 0.679 0.982 0.236 1.896
16 0.679 0.979 0.236 1.894
17 1.243 2.950 0.010 4.204
18 1.236 2.971 0.005 4.212
19 1.242 2.953 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.949 0.010 4.203
22 1.234 2.976 0.005 4.215
23 1.242 2.952 0.010 4.204
24 1.245 2.944 0.010 4.200
25 0.974 2.194 0.006 3.174
26 0.964 2.233 0.014 3.211
27 0.963 2.236 0.014 3.214
28 0.975 2.194 0.006 3.175
29 0.962 2.239 0.014 3.215
30 0.964 2.233 0.014 3.211
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 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.152 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.152 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
47 0.151 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.160 0.004 0.000 0.164
51 0.162 0.004 0.000 0.166
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 0.155
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.163
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.152
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.166
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.77 3.03 91.89
total amount of memory used by VASP MPI-rank0 563000. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7968. 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): 699.814
User time (sec): 625.746
System time (sec): 74.068
Elapsed time (sec): 702.261
Maximum memory used (kb): 1305724.
Average memory used (kb): N/A
Minor page faults: 384126
Major page faults: 0
Voluntary context switches: 12897