iterations/neb0_image01_iter67_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 12:00:43
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 1.11 8 1.86 7 1.88
2 0.254 0.398 0.257- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.124 0.458 0.207- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.658 0.637 0.507- 52 1.10 53 1.11 13 1.86 12 1.89
5 0.561 0.579 0.509- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.608 0.774 0.506- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.256 0.492 0.263- 18 1.65 17 1.65 2 1.87 1 1.88
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 1.50 44 1.50 27 1.73 25 1.74
11 0.362 0.424 0.464- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.618 0.573 0.460- 22 1.65 21 1.65 5 1.87 4 1.89
13 0.655 0.724 0.462- 24 1.67 23 1.67 4 1.86 6 1.87
14 0.649 0.421 0.456- 64 1.49 63 1.49 22 1.65 28 1.74
15 0.583 0.319 0.385- 65 1.49 66 1.49 30 1.73 28 1.76
16 0.578 0.364 0.580- 68 1.49 67 1.49 29 1.73 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 0.96 8 1.67
21 0.616 0.581 0.350- 54 0.98 12 1.65
22 0.638 0.498 0.485- 14 1.65 12 1.65
23 0.652 0.712 0.351- 61 0.97 13 1.67
24 0.703 0.766 0.478- 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 0.549- 49 1.02 48 1.02 11 1.72
27 0.460 0.556 0.347- 50 1.01 51 1.02 10 1.73
28 0.603 0.369 0.474- 14 1.74 16 1.76 15 1.76
29 0.613 0.383 0.667- 69 1.01 70 1.02 16 1.73
30 0.618 0.256 0.348- 72 1.02 71 1.02 15 1.73
31 0.191 0.501 0.364- 1 1.10
32 0.211 0.580 0.329- 1 1.11
33 0.244 0.545 0.135- 17 0.98
34 0.249 0.375 0.323- 2 1.10
35 0.286 0.379 0.230- 2 1.10
36 0.227 0.382 0.212- 2 1.10
37 0.098 0.465 0.157- 3 1.10
38 0.108 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 0.96
42 0.365 0.562 0.250- 9 1.49
43 0.346 0.600 0.401- 9 1.49
44 0.461 0.424 0.393- 10 1.50
45 0.439 0.460 0.244- 10 1.50
46 0.331 0.375 0.423- 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 1.01
51 0.466 0.579 0.407- 27 1.02
52 0.654 0.639 0.580- 4 1.10
53 0.692 0.619 0.494- 4 1.11
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 0.825 0.477- 6 1.10
59 0.610 0.780 0.579- 6 1.10
60 0.575 0.750 0.492- 6 1.10
61 0.660 0.750 0.313- 23 0.97
62 0.703 0.800 0.523- 24 0.97
63 0.660 0.416 0.360- 14 1.49
64 0.688 0.400 0.511- 14 1.49
65 0.542 0.288 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 0.294 0.592- 16 1.49
69 0.620 0.432 0.681- 29 1.01
70 0.641 0.355 0.681- 29 1.02
71 0.643 0.267 0.302- 30 1.02
72 0.627 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)
0.202837360 0.529152330 0.305094790
0.254265370 0.398378350 0.256994330
0.124075220 0.458069280 0.206994040
0.657740940 0.637405090 0.507144890
0.561046520 0.578808670 0.508854610
0.607638230 0.774200630 0.506216320
0.256467160 0.491534820 0.263293880
0.155975290 0.537554480 0.224601620
0.348068910 0.541380630 0.339748350
0.437296270 0.476748730 0.341018770
0.362394230 0.424123230 0.464366200
0.618289340 0.573060090 0.459970870
0.655391100 0.723927910 0.461703650
0.648675260 0.420513010 0.456244330
0.583497260 0.319393570 0.385241710
0.578441020 0.364099150 0.579896320
0.268843790 0.523813350 0.164818250
0.296709000 0.511859090 0.333604360
0.180055570 0.563337170 0.129852010
0.120655790 0.598543600 0.252927560
0.615898060 0.580982720 0.350272880
0.638421980 0.498493180 0.484540090
0.652133130 0.712345330 0.351339200
0.702643830 0.766103280 0.477565780
0.382901780 0.478689330 0.382063750
0.332972960 0.461637210 0.549471730
0.459768500 0.556238660 0.347182450
0.603222270 0.368503370 0.473999830
0.613486630 0.383479150 0.667407070
0.618165000 0.256471020 0.347522310
0.191039740 0.500987780 0.363845440
0.210655360 0.580159880 0.328729930
0.243524550 0.545057880 0.134804100
0.249000160 0.375490240 0.322797380
0.285926830 0.379183710 0.230319910
0.227474270 0.381535520 0.212261420
0.097616620 0.464667730 0.156832260
0.108386960 0.440673630 0.269237110
0.146239680 0.417903840 0.183466410
0.161544570 0.586878660 0.087232790
0.092285520 0.585739980 0.277980570
0.364742610 0.561746080 0.250200750
0.346450420 0.600117420 0.401001830
0.461060670 0.423758700 0.393112690
0.439190790 0.459628510 0.244031770
0.331104060 0.375197010 0.423418190
0.401819810 0.389957980 0.503366060
0.301265640 0.477705760 0.537975480
0.348578340 0.492576400 0.593187110
0.482315270 0.571264360 0.300949570
0.465533950 0.578688640 0.407331590
0.653945090 0.638978720 0.580279630
0.691807690 0.618755880 0.494125840
0.628375540 0.623102540 0.327951650
0.560906660 0.569348070 0.581150260
0.539138450 0.541532120 0.477262920
0.546402740 0.628550670 0.497292840
0.606771910 0.824756480 0.477122840
0.610052330 0.779589920 0.579196540
0.575467260 0.750077310 0.491724720
0.659716690 0.749945630 0.313312080
0.703019290 0.800424760 0.523339690
0.660231930 0.415547220 0.359603330
0.687731120 0.399768610 0.511113380
0.541638360 0.287805040 0.418177750
0.575399090 0.362341240 0.305534890
0.540779990 0.412630770 0.586721480
0.561938980 0.294284910 0.591575830
0.619936920 0.432113540 0.681442470
0.640608280 0.354707570 0.680611610
0.642630250 0.267250570 0.302440860
0.627445720 0.218025420 0.387793340
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)
0.20283736 0.52915233 0.30509479
0.25426537 0.39837835 0.25699433
0.12407522 0.45806928 0.20699404
0.65774094 0.63740509 0.50714489
0.56104652 0.57880867 0.50885461
0.60763823 0.77420063 0.50621632
0.25646716 0.49153482 0.26329388
0.15597529 0.53755448 0.22460162
0.34806891 0.54138063 0.33974835
0.43729627 0.47674873 0.34101877
0.36239423 0.42412323 0.46436620
0.61828934 0.57306009 0.45997087
0.65539110 0.72392791 0.46170365
0.64867526 0.42051301 0.45624433
0.58349726 0.31939357 0.38524171
0.57844102 0.36409915 0.57989632
0.26884379 0.52381335 0.16481825
0.29670900 0.51185909 0.33360436
0.18005557 0.56333717 0.12985201
0.12065579 0.59854360 0.25292756
0.61589806 0.58098272 0.35027288
0.63842198 0.49849318 0.48454009
0.65213313 0.71234533 0.35133920
0.70264383 0.76610328 0.47756578
0.38290178 0.47868933 0.38206375
0.33297296 0.46163721 0.54947173
0.45976850 0.55623866 0.34718245
0.60322227 0.36850337 0.47399983
0.61348663 0.38347915 0.66740707
0.61816500 0.25647102 0.34752231
0.19103974 0.50098778 0.36384544
0.21065536 0.58015988 0.32872993
0.24352455 0.54505788 0.13480410
0.24900016 0.37549024 0.32279738
0.28592683 0.37918371 0.23031991
0.22747427 0.38153552 0.21226142
0.09761662 0.46466773 0.15683226
0.10838696 0.44067363 0.26923711
0.14623968 0.41790384 0.18346641
0.16154457 0.58687866 0.08723279
0.09228552 0.58573998 0.27798057
0.36474261 0.56174608 0.25020075
0.34645042 0.60011742 0.40100183
0.46106067 0.42375870 0.39311269
0.43919079 0.45962851 0.24403177
0.33110406 0.37519701 0.42341819
0.40181981 0.38995798 0.50336606
0.30126564 0.47770576 0.53797548
0.34857834 0.49257640 0.59318711
0.48231527 0.57126436 0.30094957
0.46553395 0.57868864 0.40733159
0.65394509 0.63897872 0.58027963
0.69180769 0.61875588 0.49412584
0.62837554 0.62310254 0.32795165
0.56090666 0.56934807 0.58115026
0.53913845 0.54153212 0.47726292
0.54640274 0.62855067 0.49729284
0.60677191 0.82475648 0.47712284
0.61005233 0.77958992 0.57919654
0.57546726 0.75007731 0.49172472
0.65971669 0.74994563 0.31331208
0.70301929 0.80042476 0.52333969
0.66023193 0.41554722 0.35960333
0.68773112 0.39976861 0.51111338
0.54163836 0.28780504 0.41817775
0.57539909 0.36234124 0.30553489
0.54077999 0.41263077 0.58672148
0.56193898 0.29428491 0.59157583
0.61993692 0.43211354 0.68144247
0.64060828 0.35470757 0.68061161
0.64263025 0.26725057 0.30244086
0.62744572 0.21802542 0.38779334
position of ions in cartesian coordinates (Angst):
6.08512080 10.58304660 4.57642185
7.62796110 7.96756700 3.85491495
3.72225660 9.16138560 3.10491060
19.73222820 12.74810180 7.60717335
16.83139560 11.57617340 7.63281915
18.22914690 15.48401260 7.59324480
7.69401480 9.83069640 3.94940820
4.67925870 10.75108960 3.36902430
10.44206730 10.82761260 5.09622525
13.11888810 9.53497460 5.11528155
10.87182690 8.48246460 6.96549300
18.54868020 11.46120180 6.89956305
19.66173300 14.47855820 6.92555475
19.46025780 8.41026020 6.84366495
17.50491780 6.38787140 5.77862565
17.35323060 7.28198300 8.69844480
8.06531370 10.47626700 2.47227375
8.90127000 10.23718180 5.00406540
5.40166710 11.26674340 1.94778015
3.61967370 11.97087200 3.79391340
18.47694180 11.61965440 5.25409320
19.15265940 9.96986360 7.26810135
19.56399390 14.24690660 5.27008800
21.07931490 15.32206560 7.16348670
11.48705340 9.57378660 5.73095625
9.98918880 9.23274420 8.24207595
13.79305500 11.12477320 5.20773675
18.09666810 7.37006740 7.10999745
18.40459890 7.66958300 10.01110605
18.54495000 5.12942040 5.21283465
5.73119220 10.01975560 5.45768160
6.31966080 11.60319760 4.93094895
7.30573650 10.90115760 2.02206150
7.47000480 7.50980480 4.84196070
8.57780490 7.58367420 3.45479865
6.82422810 7.63071040 3.18392130
2.92849860 9.29335460 2.35248390
3.25160880 8.81347260 4.03855665
4.38719040 8.35807680 2.75199615
4.84633710 11.73757320 1.30849185
2.76856560 11.71479960 4.16970855
10.94227830 11.23492160 3.75301125
10.39351260 12.00234840 6.01502745
13.83182010 8.47517400 5.89669035
13.17572370 9.19257020 3.66047655
9.93312180 7.50394020 6.35127285
12.05459430 7.79915960 7.55049090
9.03796920 9.55411520 8.06963220
10.45735020 9.85152800 8.89780665
14.46945810 11.42528720 4.51424355
13.96601850 11.57377280 6.10997385
19.61835270 12.77957440 8.70419445
20.75423070 12.37511760 7.41188760
18.85126620 12.46205080 4.91927475
16.82719980 11.38696140 8.71725390
16.17415350 10.83064240 7.15894380
16.39208220 12.57101340 7.45939260
18.20315730 16.49512960 7.15684260
18.30156990 15.59179840 8.68794810
17.26401780 15.00154620 7.37587080
19.79150070 14.99891260 4.69968120
21.09057870 16.00849520 7.85009535
19.80695790 8.31094440 5.39404995
20.63193360 7.99537220 7.66670070
16.24915080 5.75610080 6.27266625
17.26197270 7.24682480 4.58302335
16.22339970 8.25261540 8.80082220
16.85816940 5.88569820 8.87363745
18.59810760 8.64227080 10.22163705
19.21824840 7.09415140 10.20917415
19.27890750 5.34501140 4.53661290
18.82337160 4.36050840 5.81690010
--------------------------------------------------------------------------------------------------------
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 563010. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7978. 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 2383
Maximum index for augmentation-charges 1420 (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) : 0.1447128E+04 (-0.4418977E+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 = 13786.90578909
-Hartree energ DENC = -19306.03129200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.68481631
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02171490
eigenvalues EBANDS = -1103.30254220
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1447.12843827 eV
energy without entropy = 1447.10672338 energy(sigma->0) = 1447.12119997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1223089E+04 (-0.1146069E+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 = 13786.90578909
-Hartree energ DENC = -19306.03129200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.68481631
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03403137
eigenvalues EBANDS = -2326.40337560
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.03992135 eV
energy without entropy = 224.00588998 energy(sigma->0) = 224.02857756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5871463E+03 (-0.5836837E+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 = 13786.90578909
-Hartree energ DENC = -19306.03129200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.68481631
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03085068
eigenvalues EBANDS = -2913.54654357
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.10642730 eV
energy without entropy = -363.13727799 energy(sigma->0) = -363.11671086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7038960E+02 (-0.7011810E+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 = 13786.90578909
-Hartree energ DENC = -19306.03129200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.68481631
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03924268
eigenvalues EBANDS = -2983.94453729
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.49602903 eV
energy without entropy = -433.53527171 energy(sigma->0) = -433.50910992
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1573879E+01 (-0.1571377E+01)
number of electron 184.0000042 magnetization
augmentation part 8.2869370 magnetization
Broyden mixing:
rms(total) = 0.42592E+01 rms(broyden)= 0.42567E+01
rms(prec ) = 0.44194E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13786.90578909
-Hartree energ DENC = -19306.03129200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.68481631
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03935738
eigenvalues EBANDS = -2985.51853110
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.06990814 eV
energy without entropy = -435.10926552 energy(sigma->0) = -435.08302726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4597538E+02 (-0.1481892E+02)
number of electron 184.0000031 magnetization
augmentation part 6.3922628 magnetization
Broyden mixing:
rms(total) = 0.20793E+01 rms(broyden)= 0.20785E+01
rms(prec ) = 0.21178E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1501
1.1501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13786.90578909
-Hartree energ DENC = -19734.74966173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.00421728
PAW double counting = 10115.90511091 -9970.41182443
entropy T*S EENTRO = 0.04997789
eigenvalues EBANDS = -2531.03984311
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.09452850 eV
energy without entropy = -389.14450640 energy(sigma->0) = -389.11118780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3465884E+01 (-0.1353619E+01)
number of electron 184.0000028 magnetization
augmentation part 6.0995981 magnetization
Broyden mixing:
rms(total) = 0.10401E+01 rms(broyden)= 0.10398E+01
rms(prec ) = 0.10654E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2872
1.2872 1.2872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13786.90578909
-Hartree energ DENC = -19877.35607566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.21498407
PAW double counting = 14999.52889885 -14854.75373954
entropy T*S EENTRO = 0.02903451
eigenvalues EBANDS = -2392.43924175
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.62864484 eV
energy without entropy = -385.65767935 energy(sigma->0) = -385.63832301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1475017E+01 (-0.2176283E+00)
number of electron 184.0000029 magnetization
augmentation part 6.1952626 magnetization
Broyden mixing:
rms(total) = 0.43404E+00 rms(broyden)= 0.43397E+00
rms(prec ) = 0.45361E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4732
2.2707 1.0745 1.0745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13786.90578909
-Hartree energ DENC = -19950.38544880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.20201158
PAW double counting = 17208.36244683 -17063.79653681
entropy T*S EENTRO = 0.03975823
eigenvalues EBANDS = -2321.72335345
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.15362774 eV
energy without entropy = -384.19338596 energy(sigma->0) = -384.16688048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5395950E+00 (-0.1771342E+00)
number of electron 184.0000029 magnetization
augmentation part 6.1688303 magnetization
Broyden mixing:
rms(total) = 0.13552E+00 rms(broyden)= 0.13537E+00
rms(prec ) = 0.15373E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3069
2.2911 1.0757 0.9303 0.9303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13786.90578909
-Hartree energ DENC = -20032.92995582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.40003215
PAW double counting = 18889.40561617 -18745.14589465
entropy T*S EENTRO = 0.02007888
eigenvalues EBANDS = -2242.51140414
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.61403273 eV
energy without entropy = -383.63411161 energy(sigma->0) = -383.62072569
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.8079232E-01 (-0.1851039E-01)
number of electron 184.0000029 magnetization
augmentation part 6.1597220 magnetization
Broyden mixing:
rms(total) = 0.94911E-01 rms(broyden)= 0.94827E-01
rms(prec ) = 0.11138E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2461
2.2981 1.1402 1.0028 0.8948 0.8948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13786.90578909
-Hartree energ DENC = -20049.44111924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.83784434
PAW double counting = 18954.80863551 -18810.52122158
entropy T*S EENTRO = 0.03764516
eigenvalues EBANDS = -2226.40251929
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53324042 eV
energy without entropy = -383.57088557 energy(sigma->0) = -383.54578880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3036359E-01 (-0.1325600E-01)
number of electron 184.0000029 magnetization
augmentation part 6.1556010 magnetization
Broyden mixing:
rms(total) = 0.83972E-01 rms(broyden)= 0.83856E-01
rms(prec ) = 0.10056E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1914
2.2183 1.3859 1.0971 1.0971 0.8558 0.4945
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13786.90578909
-Hartree energ DENC = -20061.50183916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.08881307
PAW double counting = 18973.50286807 -18829.17772719
entropy T*S EENTRO = 0.04820427
eigenvalues EBANDS = -2214.61069056
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50287682 eV
energy without entropy = -383.55108109 energy(sigma->0) = -383.51894491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.6406711E-02 (-0.2626512E-01)
number of electron 184.0000029 magnetization
augmentation part 6.1589321 magnetization
Broyden mixing:
rms(total) = 0.95297E-01 rms(broyden)= 0.95075E-01
rms(prec ) = 0.10852E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1211
2.1549 1.7049 1.0538 1.0538 0.7521 0.7521 0.3762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13786.90578909
-Hartree energ DENC = -20074.14574470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.28100036
PAW double counting = 18952.20423344 -18807.83092376
entropy T*S EENTRO = 0.04792761
eigenvalues EBANDS = -2202.20045774
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49647011 eV
energy without entropy = -383.54439772 energy(sigma->0) = -383.51244598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 390
total energy-change (2. order) : 0.1681816E-01 (-0.1928975E-01)
number of electron 184.0000029 magnetization
augmentation part 6.1535462 magnetization
Broyden mixing:
rms(total) = 0.88317E-01 rms(broyden)= 0.87989E-01
rms(prec ) = 0.10208E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0895
2.0215 2.0215 1.0682 1.0682 0.8895 0.8895 0.3787 0.3787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13786.90578909
-Hartree energ DENC = -20081.82988724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.43484960
PAW double counting = 18952.87490237 -18808.48808203
entropy T*S EENTRO = 0.05439096
eigenvalues EBANDS = -2194.67332029
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47965195 eV
energy without entropy = -383.53404290 energy(sigma->0) = -383.49778227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1644437E-01 (-0.9038510E-02)
number of electron 184.0000029 magnetization
augmentation part 6.1532642 magnetization
Broyden mixing:
rms(total) = 0.48766E-01 rms(broyden)= 0.48505E-01
rms(prec ) = 0.59863E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1902
2.5375 2.5375 1.0195 1.0195 1.0599 1.0599 0.7288 0.3747 0.3747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13786.90578909
-Hartree energ DENC = -20091.36894678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.59298619
PAW double counting = 18948.08988399 -18803.68006102
entropy T*S EENTRO = 0.05211970
eigenvalues EBANDS = -2185.29668434
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46320757 eV
energy without entropy = -383.51532728 energy(sigma->0) = -383.48058081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.3543355E-02 (-0.1249363E-01)
number of electron 184.0000029 magnetization
augmentation part 6.1494050 magnetization
Broyden mixing:
rms(total) = 0.84182E-01 rms(broyden)= 0.83929E-01
rms(prec ) = 0.94999E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1177
2.6558 2.6558 1.0771 1.0771 0.9480 0.9480 0.8666 0.3632 0.3632 0.2227
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13786.90578909
-Hartree energ DENC = -20109.27244365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.85777863
PAW double counting = 18918.00318609 -18773.55393139
entropy T*S EENTRO = 0.04983710
eigenvalues EBANDS = -2167.69867239
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46675093 eV
energy without entropy = -383.51658803 energy(sigma->0) = -383.48336330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.7872438E-02 (-0.1191974E-02)
number of electron 184.0000029 magnetization
augmentation part 6.1497342 magnetization
Broyden mixing:
rms(total) = 0.47108E-01 rms(broyden)= 0.47060E-01
rms(prec ) = 0.54731E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1041
2.8468 2.6531 1.0764 1.0764 0.9125 0.9125 0.9383 0.6564 0.3817 0.3817
0.3099
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13786.90578909
-Hartree energ DENC = -20113.59885095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.91794710
PAW double counting = 18913.63271773 -18769.17514751
entropy T*S EENTRO = 0.04917574
eigenvalues EBANDS = -2163.43221529
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45887849 eV
energy without entropy = -383.50805423 energy(sigma->0) = -383.47527041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.3802894E-02 (-0.3179532E-02)
number of electron 184.0000029 magnetization
augmentation part 6.1491014 magnetization
Broyden mixing:
rms(total) = 0.23740E-01 rms(broyden)= 0.23469E-01
rms(prec ) = 0.29140E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1274
3.3800 2.5124 1.1538 1.1538 0.9745 0.9745 0.9399 0.7271 0.6103 0.3926
0.3926 0.3167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13786.90578909
-Hartree energ DENC = -20119.93658604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.99241200
PAW double counting = 18909.09011643 -18764.62847831
entropy T*S EENTRO = 0.05026153
eigenvalues EBANDS = -2157.17790169
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46268139 eV
energy without entropy = -383.51294292 energy(sigma->0) = -383.47943523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7355194E-02 (-0.2853471E-03)
number of electron 184.0000029 magnetization
augmentation part 6.1489562 magnetization
Broyden mixing:
rms(total) = 0.17425E-01 rms(broyden)= 0.17417E-01
rms(prec ) = 0.21301E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1466
3.6094 2.4729 1.3272 1.3272 1.0699 0.9217 0.9217 0.7657 0.7657 0.6302
0.3890 0.3890 0.3162
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13786.90578909
-Hartree energ DENC = -20126.56502928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.04826793
PAW double counting = 18896.49335541 -18752.02489383
entropy T*S EENTRO = 0.04946285
eigenvalues EBANDS = -2150.61869433
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47003658 eV
energy without entropy = -383.51949943 energy(sigma->0) = -383.48652420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.9802945E-02 (-0.1951953E-03)
number of electron 184.0000029 magnetization
augmentation part 6.1480339 magnetization
Broyden mixing:
rms(total) = 0.93660E-02 rms(broyden)= 0.93001E-02
rms(prec ) = 0.12367E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2535
4.4305 2.4694 2.1265 1.0985 1.0985 1.0002 1.0002 0.9522 0.9522 0.7188
0.6056 0.3893 0.3893 0.3180
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13786.90578909
-Hartree energ DENC = -20132.28762932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08725922
PAW double counting = 18892.37284302 -18747.90556051
entropy T*S EENTRO = 0.04992098
eigenvalues EBANDS = -2144.94416760
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47983952 eV
energy without entropy = -383.52976051 energy(sigma->0) = -383.49647985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1193237E-01 (-0.2635356E-03)
number of electron 184.0000029 magnetization
augmentation part 6.1476966 magnetization
Broyden mixing:
rms(total) = 0.12664E-01 rms(broyden)= 0.12641E-01
rms(prec ) = 0.14145E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3298
5.3169 2.5454 2.5454 1.2146 1.2146 1.0972 1.0972 0.8756 0.8756 0.8460
0.6106 0.6106 0.3897 0.3897 0.3180
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13786.90578909
-Hartree energ DENC = -20139.00863847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11536164
PAW double counting = 18884.53278753 -18740.06303308
entropy T*S EENTRO = 0.04956648
eigenvalues EBANDS = -2138.26531067
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49177189 eV
energy without entropy = -383.54133837 energy(sigma->0) = -383.50829405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.6022063E-02 (-0.8990228E-04)
number of electron 184.0000029 magnetization
augmentation part 6.1480424 magnetization
Broyden mixing:
rms(total) = 0.78338E-02 rms(broyden)= 0.78024E-02
rms(prec ) = 0.89367E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3275
5.8053 2.6904 2.4819 1.1517 1.0981 1.0981 1.0615 1.0615 0.8563 0.8563
0.7094 0.7094 0.5635 0.3895 0.3895 0.3181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13786.90578909
-Hartree energ DENC = -20141.41259102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11973086
PAW double counting = 18885.28773632 -18740.81732306
entropy T*S EENTRO = 0.04968767
eigenvalues EBANDS = -2135.87252941
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49779396 eV
energy without entropy = -383.54748163 energy(sigma->0) = -383.51435651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.2119935E-02 (-0.2328332E-04)
number of electron 184.0000029 magnetization
augmentation part 6.1479010 magnetization
Broyden mixing:
rms(total) = 0.36727E-02 rms(broyden)= 0.36540E-02
rms(prec ) = 0.44079E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3679
6.2804 2.8085 2.4643 1.3446 1.3446 1.1603 0.9843 0.9843 0.8801 0.8801
0.8866 0.7778 0.7778 0.5839 0.3895 0.3895 0.3181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13786.90578909
-Hartree energ DENC = -20141.99110847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11904471
PAW double counting = 18886.28008502 -18741.80924564
entropy T*S EENTRO = 0.04963493
eigenvalues EBANDS = -2135.29581912
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49991389 eV
energy without entropy = -383.54954882 energy(sigma->0) = -383.51645887
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.4763247E-02 (-0.2373774E-04)
number of electron 184.0000029 magnetization
augmentation part 6.1479624 magnetization
Broyden mixing:
rms(total) = 0.22790E-02 rms(broyden)= 0.22701E-02
rms(prec ) = 0.28686E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3973
6.6588 3.1506 2.3793 1.5939 1.2686 1.2686 1.0589 1.0589 0.8620 0.8620
0.9405 0.9405 0.7208 0.7208 0.5705 0.3895 0.3895 0.3181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13786.90578909
-Hartree energ DENC = -20142.72055632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11310182
PAW double counting = 18890.20162014 -18745.72982400
entropy T*S EENTRO = 0.04963134
eigenvalues EBANDS = -2134.56614480
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50467714 eV
energy without entropy = -383.55430848 energy(sigma->0) = -383.52122092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.3093781E-02 (-0.1400045E-04)
number of electron 184.0000029 magnetization
augmentation part 6.1478527 magnetization
Broyden mixing:
rms(total) = 0.21269E-02 rms(broyden)= 0.21254E-02
rms(prec ) = 0.24908E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4724
7.3241 3.4289 2.3540 2.3540 1.2524 1.2524 1.1247 1.1247 0.9803 0.9803
0.8798 0.8798 0.9495 0.7108 0.7108 0.5717 0.3895 0.3895 0.3181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13786.90578909
-Hartree energ DENC = -20143.08761046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10780847
PAW double counting = 18892.50852699 -18748.03675969
entropy T*S EENTRO = 0.04967612
eigenvalues EBANDS = -2134.19690704
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50777092 eV
energy without entropy = -383.55744704 energy(sigma->0) = -383.52432963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.2275078E-02 (-0.1141517E-04)
number of electron 184.0000029 magnetization
augmentation part 6.1477461 magnetization
Broyden mixing:
rms(total) = 0.14954E-02 rms(broyden)= 0.14890E-02
rms(prec ) = 0.17534E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4991
7.6141 3.9850 2.4208 2.4208 1.1836 1.1836 1.2061 1.2061 1.0976 0.8683
0.8683 0.9275 0.9275 0.9545 0.7238 0.7238 0.5737 0.3895 0.3895 0.3181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13786.90578909
-Hartree energ DENC = -20143.35585842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10384732
PAW double counting = 18892.69874010 -18748.22673767
entropy T*S EENTRO = 0.04957892
eigenvalues EBANDS = -2133.92711094
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51004600 eV
energy without entropy = -383.55962492 energy(sigma->0) = -383.52657230
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.9928438E-03 (-0.4670709E-05)
number of electron 184.0000029 magnetization
augmentation part 6.1476712 magnetization
Broyden mixing:
rms(total) = 0.10797E-02 rms(broyden)= 0.10773E-02
rms(prec ) = 0.12388E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5249
7.8431 4.2638 2.5113 2.5113 1.2912 1.2912 1.3241 1.1752 1.1752 0.9768
0.9768 0.8653 0.8653 0.9287 0.9287 0.7127 0.7127 0.5726 0.3895 0.3895
0.3181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13786.90578909
-Hartree energ DENC = -20143.45174735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10251384
PAW double counting = 18893.37779718 -18748.90608143
entropy T*S EENTRO = 0.04955986
eigenvalues EBANDS = -2133.83057562
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51103884 eV
energy without entropy = -383.56059871 energy(sigma->0) = -383.52755880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.5399696E-03 (-0.2193383E-05)
number of electron 184.0000029 magnetization
augmentation part 6.1477267 magnetization
Broyden mixing:
rms(total) = 0.68625E-03 rms(broyden)= 0.68288E-03
rms(prec ) = 0.77675E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5503
8.1477 4.7252 2.5838 2.5838 1.4200 1.4200 1.3161 1.1083 1.1083 1.0533
1.0533 0.9477 0.9477 0.9384 0.8273 0.8273 0.7146 0.7146 0.5727 0.3895
0.3895 0.3181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13786.90578909
-Hartree energ DENC = -20143.48951993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10144428
PAW double counting = 18892.95397690 -18748.48210066
entropy T*S EENTRO = 0.04957821
eigenvalues EBANDS = -2133.79245230
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51157881 eV
energy without entropy = -383.56115702 energy(sigma->0) = -383.52810488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2479870E-03 (-0.6300214E-06)
number of electron 184.0000029 magnetization
augmentation part 6.1477275 magnetization
Broyden mixing:
rms(total) = 0.60008E-03 rms(broyden)= 0.59996E-03
rms(prec ) = 0.66908E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5973
8.3203 4.9551 2.7744 2.7744 2.1175 1.2170 1.2170 1.2070 1.2070 1.1306
1.0922 1.0922 0.9494 0.9494 0.8566 0.8566 0.9249 0.7135 0.7135 0.3895
0.3895 0.5728 0.3181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13786.90578909
-Hartree energ DENC = -20143.52156327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10126681
PAW double counting = 18892.65713880 -18748.18535652
entropy T*S EENTRO = 0.04957702
eigenvalues EBANDS = -2133.76038433
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51182680 eV
energy without entropy = -383.56140382 energy(sigma->0) = -383.52835247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2063603E-03 (-0.1015078E-05)
number of electron 184.0000029 magnetization
augmentation part 6.1477241 magnetization
Broyden mixing:
rms(total) = 0.31939E-03 rms(broyden)= 0.31785E-03
rms(prec ) = 0.36196E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6125
8.4532 5.5426 2.9695 2.6795 2.1758 1.4373 1.1744 1.1744 1.2437 1.2437
1.0623 1.0623 0.9562 0.9562 0.8520 0.8520 0.9116 0.8499 0.7165 0.7165
0.3895 0.3895 0.5726 0.3181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13786.90578909
-Hartree energ DENC = -20143.54718502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10138294
PAW double counting = 18892.00922311 -18747.53751320
entropy T*S EENTRO = 0.04959527
eigenvalues EBANDS = -2133.73503094
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51203316 eV
energy without entropy = -383.56162843 energy(sigma->0) = -383.52856492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5705066E-04 (-0.2660839E-06)
number of electron 184.0000029 magnetization
augmentation part 6.1477117 magnetization
Broyden mixing:
rms(total) = 0.33743E-03 rms(broyden)= 0.33688E-03
rms(prec ) = 0.36699E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5932
8.5001 5.6614 3.0783 2.5962 2.2336 1.5446 1.0594 1.0594 1.1981 1.1981
0.8689 0.8689 0.9466 0.9466 1.0489 1.0489 0.9552 0.9552 0.9665 0.7122
0.7122 0.3895 0.3895 0.5727 0.3181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13786.90578909
-Hartree energ DENC = -20143.55104163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10120169
PAW double counting = 18892.11829324 -18747.64660775
entropy T*S EENTRO = 0.04960379
eigenvalues EBANDS = -2133.73103424
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51209021 eV
energy without entropy = -383.56169400 energy(sigma->0) = -383.52862481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.2758844E-04 (-0.9818167E-07)
number of electron 184.0000029 magnetization
augmentation part 6.1477109 magnetization
Broyden mixing:
rms(total) = 0.25327E-03 rms(broyden)= 0.25324E-03
rms(prec ) = 0.27898E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6127
8.6020 5.7956 3.0706 2.5310 2.0146 1.8126 1.2579 1.2579 1.3427 1.3427
1.3277 1.0822 1.0822 0.9470 0.9470 0.8543 0.8543 0.3895 0.3895 0.3181
0.9563 0.9563 0.7148 0.7148 0.5727 0.7947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13786.90578909
-Hartree energ DENC = -20143.55728281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10123637
PAW double counting = 18892.20011231 -18747.72841835
entropy T*S EENTRO = 0.04960287
eigenvalues EBANDS = -2133.72486287
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51211780 eV
energy without entropy = -383.56172067 energy(sigma->0) = -383.52865209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.3150217E-04 (-0.1662237E-06)
number of electron 184.0000029 magnetization
augmentation part 6.1477232 magnetization
Broyden mixing:
rms(total) = 0.18778E-03 rms(broyden)= 0.18753E-03
rms(prec ) = 0.20409E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6282
8.6946 5.9826 3.4366 2.3039 2.3039 1.6543 1.6543 1.2001 1.2001 1.4285
1.2835 1.2835 1.0877 1.0877 0.9401 0.9401 0.8537 0.8537 0.9377 0.8677
0.8677 0.7146 0.7146 0.3895 0.3895 0.5727 0.3181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13786.90578909
-Hartree energ DENC = -20143.56394775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10116308
PAW double counting = 18892.27433795 -18747.80263107
entropy T*S EENTRO = 0.04959484
eigenvalues EBANDS = -2133.71816103
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51214930 eV
energy without entropy = -383.56174414 energy(sigma->0) = -383.52868091
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2142947E-04 (-0.6807606E-07)
number of electron 184.0000029 magnetization
augmentation part 6.1477217 magnetization
Broyden mixing:
rms(total) = 0.93983E-04 rms(broyden)= 0.93665E-04
rms(prec ) = 0.10234E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6556
8.7525 6.3519 3.8439 2.4920 2.4920 1.9472 1.2979 1.2979 1.3257 1.3257
1.3288 1.3288 1.1543 1.1543 0.9459 0.9459 0.8542 0.8542 0.3895 0.3895
0.3181 0.9414 0.9414 0.7148 0.7148 0.5727 0.9053 0.7752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13786.90578909
-Hartree energ DENC = -20143.57028537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10124951
PAW double counting = 18892.21430064 -18747.74260051
entropy T*S EENTRO = 0.04959261
eigenvalues EBANDS = -2133.71192229
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51217073 eV
energy without entropy = -383.56176334 energy(sigma->0) = -383.52870160
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1011443E-04 (-0.7909432E-07)
number of electron 184.0000029 magnetization
augmentation part 6.1477092 magnetization
Broyden mixing:
rms(total) = 0.10792E-03 rms(broyden)= 0.10772E-03
rms(prec ) = 0.11698E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6435
8.7782 6.4784 4.0407 2.5526 2.5526 1.8524 1.2089 1.2089 1.2435 1.2435
1.2991 1.2991 1.3148 1.3148 0.9473 0.9473 0.8548 0.8548 1.0035 1.0035
0.3895 0.3895 0.3181 0.8851 0.8851 0.7144 0.7144 0.5727 0.7943
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13786.90578909
-Hartree energ DENC = -20143.57327990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10128404
PAW double counting = 18892.21649927 -18747.74480408
entropy T*S EENTRO = 0.04959138
eigenvalues EBANDS = -2133.70896623
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51218084 eV
energy without entropy = -383.56177222 energy(sigma->0) = -383.52871130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4143136E-05 (-0.2071964E-07)
number of electron 184.0000029 magnetization
augmentation part 6.1477092 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13786.90578909
-Hartree energ DENC = -20143.57382170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10122843
PAW double counting = 18892.24946434 -18747.77774760
entropy T*S EENTRO = 0.04959035
eigenvalues EBANDS = -2133.70839349
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51218499 eV
energy without entropy = -383.56177533 energy(sigma->0) = -383.52871510
--------------------------------------------------------------------------------------------------------
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 -57.6022 2 -57.4296 3 -57.9750 4 -57.6488 5 -57.5738
6 -58.0271 7 -93.0774 8 -93.5336 9 -93.0777 10 -92.8018
11 -92.7763 12 -93.1849 13 -93.5713 14 -93.1344 15 -92.8431
16 -92.8015 17 -79.3815 18 -79.7194 19 -80.4397 20 -80.2377
21 -79.5035 22 -79.7973 23 -80.5025 24 -80.2908 25 -71.9846
26 -72.2360 27 -72.2687 28 -71.9476 29 -72.1573 30 -72.3471
31 -41.7172 32 -41.6253 33 -43.4341 34 -41.2360 35 -41.1926
36 -41.2939 37 -41.7650 38 -41.8001 39 -41.7346 40 -44.7793
41 -44.7327 42 -39.7827 43 -39.7507 44 -39.7032 45 -39.7605
46 -39.7428 47 -39.8304 48 -42.9195 49 -42.9665 50 -42.9675
51 -42.9276 52 -41.7610 53 -41.6703 54 -43.5420 55 -41.3688
56 -41.3091 57 -41.4466 58 -41.8106 59 -41.8502 60 -41.7915
61 -44.8159 62 -44.7120 63 -39.9242 64 -39.8419 65 -39.8692
66 -39.8275 67 -39.7431 68 -39.8143 69 -42.9383 70 -42.9248
71 -43.0140 72 -43.0763
E-fermi : -5.1961 XC(G=0): -1.0396 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0626 2.00000
2 -25.0142 2.00000
3 -24.5006 2.00000
4 -24.4658 2.00000
5 -24.1455 2.00000
6 -24.0662 2.00000
7 -23.6349 2.00000
8 -23.5373 2.00000
9 -20.5202 2.00000
10 -20.5102 2.00000
11 -20.3377 2.00000
12 -20.3285 2.00000
13 -19.5645 2.00000
14 -19.5371 2.00000
15 -17.2870 2.00000
16 -17.2352 2.00000
17 -16.7922 2.00000
18 -16.7128 2.00000
19 -16.3910 2.00000
20 -16.2944 2.00000
21 -13.7073 2.00000
22 -13.6042 2.00000
23 -13.3665 2.00000
24 -13.2439 2.00000
25 -12.8131 2.00000
26 -12.7653 2.00000
27 -12.5553 2.00000
28 -12.5171 2.00000
29 -12.2743 2.00000
30 -12.1471 2.00000
31 -11.7053 2.00000
32 -11.6325 2.00000
33 -11.4533 2.00000
34 -11.3673 2.00000
35 -11.3236 2.00000
36 -11.3208 2.00000
37 -10.5596 2.00000
38 -10.5267 2.00000
39 -10.2439 2.00000
40 -10.1829 2.00000
41 -9.9977 2.00000
42 -9.9346 2.00000
43 -9.8437 2.00000
44 -9.7885 2.00000
45 -9.6569 2.00000
46 -9.6293 2.00000
47 -9.5673 2.00000
48 -9.4914 2.00000
49 -9.4586 2.00000
50 -9.3913 2.00000
51 -9.2648 2.00000
52 -9.1670 2.00000
53 -9.1582 2.00000
54 -9.1035 2.00000
55 -9.0828 2.00000
56 -8.9618 2.00000
57 -8.7945 2.00000
58 -8.7257 2.00000
59 -8.6536 2.00000
60 -8.6245 2.00000
61 -8.4772 2.00000
62 -8.4514 2.00000
63 -8.2320 2.00000
64 -8.2016 2.00000
65 -8.0917 2.00000
66 -8.0781 2.00000
67 -7.9285 2.00000
68 -7.9215 2.00000
69 -7.8473 2.00000
70 -7.8026 2.00000
71 -7.5492 2.00000
72 -7.4690 2.00000
73 -7.4451 2.00000
74 -7.3530 2.00000
75 -7.1983 2.00000
76 -7.1025 2.00000
77 -7.0817 2.00000
78 -7.0496 2.00000
79 -6.8744 2.00000
80 -6.8613 2.00000
81 -6.7708 2.00000
82 -6.7384 2.00000
83 -6.6995 2.00000
84 -6.5759 2.00000
85 -6.0939 2.00000
86 -6.0433 2.00000
87 -5.9691 2.00000
88 -5.9106 2.00001
89 -5.4042 2.05765
90 -5.3953 2.04943
91 -5.3571 1.98259
92 -5.3335 1.91032
93 -0.8364 -0.00000
94 -0.7642 -0.00000
95 -0.3739 -0.00000
96 -0.3495 -0.00000
97 -0.2077 -0.00000
98 -0.1125 -0.00000
99 -0.0639 -0.00000
100 -0.0413 -0.00000
101 0.1412 0.00000
102 0.2391 0.00000
103 0.2852 0.00000
104 0.3300 0.00000
105 0.3715 0.00000
106 0.4044 0.00000
107 0.5101 0.00000
108 0.5213 0.00000
109 0.5403 0.00000
110 0.5945 0.00000
111 0.6316 0.00000
112 0.6572 0.00000
113 0.6723 0.00000
114 0.6927 0.00000
115 0.7476 0.00000
116 0.7567 0.00000
117 0.8003 0.00000
118 0.8135 0.00000
119 0.8288 0.00000
120 0.8391 0.00000
121 0.9039 0.00000
122 0.9151 0.00000
123 0.9239 0.00000
124 1.0287 0.00000
125 1.0458 0.00000
126 1.0812 0.00000
127 1.0948 0.00000
128 1.1127 0.00000
129 1.1401 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.181 13.538 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.538 18.001 0.002 0.004 -0.002 -0.006 -0.013 0.005
0.001 0.002 -4.317 0.001 -0.003 8.448 -0.003 0.005
0.003 0.004 0.001 -4.315 0.001 -0.003 8.443 -0.002
-0.001 -0.002 -0.003 0.001 -4.311 0.005 -0.002 8.436
-0.004 -0.006 8.448 -0.003 0.005 -18.666 0.005 -0.009
-0.010 -0.013 -0.003 8.443 -0.002 0.005 -18.657 0.003
0.004 0.005 0.005 -0.002 8.436 -0.009 0.003 -18.644
total augmentation occupancy for first ion, spin component: 1
7.257 -3.075 0.103 0.200 -0.041 0.015 0.031 -0.007
-3.075 1.331 -0.078 -0.158 0.039 -0.008 -0.017 0.004
0.103 -0.078 1.590 0.000 -0.006 0.137 -0.003 0.005
0.200 -0.158 0.000 1.586 0.000 -0.003 0.131 -0.002
-0.041 0.039 -0.006 0.000 1.601 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.007 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 5052.00846 3574.95334 5159.93128 599.11312 -448.51633 1357.50203
Hartree 7052.93324 5702.13548 7388.51042 498.96939 -376.81267 1318.03922
E(xc) -723.78182 -723.96662 -723.79419 0.28063 -0.29797 -0.11551
Local -14097.39287-11265.46845-14515.26893 -1090.23372 803.57062 -2677.94877
n-local -65.41436 -63.22849 -64.64886 0.06085 -0.22150 -1.47795
augment 11.00002 10.20909 10.07189 -0.33988 1.46724 -0.02248
Kinetic 2746.56846 2741.08371 2720.90919 -7.72881 20.60348 3.95848
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.3161214 -11.5192092 -11.5264538 0.1215807 -0.2071405 -0.0649864
in kB -2.0144926 -2.0506462 -2.0519359 0.0216438 -0.0368751 -0.0115689
external PRESSURE = -2.0390249 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
-----------------------------------------------------------------------------------------------
0.921E+02 -.317E+02 -.106E+03 -.909E+02 0.303E+02 0.103E+03 -.125E+01 0.142E+01 0.327E+01 -.800E-04 -.197E-04 0.520E-04
0.525E+02 0.182E+03 0.261E+02 -.522E+02 -.179E+03 -.258E+02 -.327E+00 -.299E+01 -.285E+00 -.194E-04 -.829E-04 -.282E-04
0.150E+03 0.112E+03 0.246E+02 -.148E+03 -.109E+03 -.244E+02 -.168E+01 -.254E+01 -.243E+00 -.315E-04 0.300E-04 0.167E-04
-.122E+03 -.284E+02 -.105E+03 0.119E+03 0.286E+02 0.102E+03 0.273E+01 -.224E+00 0.255E+01 0.789E-05 -.574E-04 0.480E-05
0.875E+02 -.526E+02 -.861E+02 -.846E+02 0.520E+02 0.849E+02 -.287E+01 0.556E+00 0.122E+01 0.183E-03 -.601E-04 0.153E-03
0.572E+02 -.147E+03 -.613E+02 -.550E+02 0.145E+03 0.599E+02 -.219E+01 0.169E+01 0.135E+01 0.674E-04 -.780E-04 0.814E-04
0.780E+02 0.544E+02 -.196E+01 -.802E+02 -.562E+02 0.430E+00 0.229E+01 0.184E+01 0.151E+01 -.425E-04 -.353E-04 -.692E-05
0.112E+03 0.224E+02 -.211E+02 -.112E+03 -.253E+02 0.228E+02 0.948E-01 0.291E+01 -.168E+01 -.578E-04 -.264E-04 0.441E-04
-.312E+02 -.160E+03 0.259E+02 0.328E+02 0.162E+03 -.270E+02 -.167E+01 -.255E+01 0.116E+01 -.258E-03 0.892E-04 -.136E-04
-.604E+02 0.933E+02 0.729E+02 0.619E+02 -.944E+02 -.738E+02 -.154E+01 0.109E+01 0.908E+00 0.851E-05 -.471E-03 -.993E-04
0.882E+01 0.161E+03 -.740E+02 -.903E+01 -.163E+03 0.753E+02 0.208E+00 0.223E+01 -.138E+01 -.128E-03 -.157E-03 0.254E-03
-.236E+02 -.483E+02 -.480E+02 0.219E+02 0.510E+02 0.483E+02 0.175E+01 -.275E+01 -.268E+00 0.152E-03 -.148E-03 0.679E-04
-.354E+02 -.866E+02 -.557E+02 0.334E+02 0.862E+02 0.583E+02 0.201E+01 0.406E+00 -.254E+01 0.245E-04 -.729E-04 0.403E-04
-.201E+03 0.100E+03 0.499E+02 0.203E+03 -.103E+03 -.513E+02 -.202E+01 0.228E+01 0.153E+01 0.421E-04 -.121E-03 0.652E-04
0.591E+02 0.946E+02 0.859E+02 -.610E+02 -.950E+02 -.876E+02 0.191E+01 0.467E+00 0.166E+01 0.284E-03 -.233E-03 -.319E-05
0.826E+02 0.108E+03 -.981E+02 -.840E+02 -.108E+03 0.100E+03 0.142E+01 0.243E+00 -.164E+01 0.266E-03 -.619E-05 0.164E-03
-.926E+02 -.602E+02 0.261E+03 0.128E+03 0.563E+02 -.272E+03 -.357E+02 0.393E+01 0.110E+02 -.206E-04 -.697E-04 -.122E-03
0.640E+02 -.548E+02 -.100E+03 -.706E+02 0.517E+02 0.118E+03 0.667E+01 0.312E+01 -.172E+02 -.181E-03 -.436E-04 0.454E-04
0.588E+02 -.111E+03 0.243E+03 -.251E+02 0.101E+03 -.241E+03 -.337E+02 0.924E+01 -.121E+01 -.827E-05 -.120E-03 -.275E-04
0.225E+03 -.228E+03 -.545E+02 -.209E+03 0.262E+03 0.468E+02 -.161E+02 -.334E+02 0.765E+01 -.640E-04 -.110E-03 0.142E-03
-.190E+02 0.258E+02 0.287E+03 0.360E+01 -.546E+02 -.305E+03 0.154E+02 0.288E+02 0.184E+02 0.272E-03 -.875E-04 -.412E-04
-.195E+03 0.447E+02 -.851E+02 0.201E+03 -.427E+02 0.100E+03 -.580E+01 -.192E+01 -.149E+02 0.803E-04 -.349E-03 0.762E-04
-.835E+02 -.112E+03 0.249E+03 0.740E+02 0.787E+02 -.255E+03 0.948E+01 0.333E+02 0.565E+01 0.854E-04 -.127E-03 -.697E-04
-.302E+03 -.173E+03 -.280E+02 0.328E+03 0.160E+03 0.408E+01 -.261E+02 0.129E+02 0.240E+02 -.100E-03 -.120E-03 0.552E-04
-.182E+02 0.461E+02 -.718E+01 0.181E+02 -.475E+02 0.773E+01 0.752E-01 0.152E+01 -.586E+00 -.283E-03 -.251E-03 0.770E-04
0.905E+02 0.412E+02 -.200E+03 -.894E+02 -.566E+02 0.203E+03 -.129E+01 0.153E+02 -.331E+01 -.714E-04 -.998E-05 0.167E-03
-.129E+02 -.119E+03 0.595E+02 -.592E+00 0.119E+03 -.637E+02 0.134E+02 0.375E-01 0.450E+01 0.398E-03 -.103E-03 0.824E-04
-.293E+02 0.123E+03 0.119E+01 0.283E+02 -.123E+03 -.963E+00 0.973E+00 0.473E+00 -.359E+00 0.216E-03 -.210E-03 0.111E-03
-.590E+02 0.768E+02 -.208E+03 0.454E+02 -.824E+02 0.214E+03 0.134E+02 0.538E+01 -.627E+01 -.572E-04 -.928E-04 -.142E-03
-.679E+02 0.179E+03 0.984E+02 0.544E+02 -.179E+03 -.104E+03 0.136E+02 0.747E+00 0.549E+01 -.593E-04 0.154E-03 0.105E-03
0.427E+02 0.271E+02 -.720E+02 -.444E+02 -.298E+02 0.763E+02 0.165E+01 0.265E+01 -.422E+01 -.226E-04 0.164E-05 0.252E-04
0.749E+01 -.740E+02 -.422E+02 -.635E+01 0.788E+02 0.439E+02 -.112E+01 -.486E+01 -.174E+01 -.199E-04 -.458E-05 0.220E-04
0.440E+02 -.482E+02 0.764E+02 -.501E+02 0.517E+02 -.803E+02 0.611E+01 -.353E+01 0.387E+01 0.303E-05 -.130E-04 -.163E-04
0.255E+02 0.629E+02 -.497E+02 -.262E+02 -.652E+02 0.546E+02 0.736E+00 0.229E+01 -.483E+01 -.369E-05 -.214E-04 0.481E-05
-.375E+02 0.600E+02 0.334E+02 0.422E+02 -.619E+02 -.354E+02 -.466E+01 0.192E+01 0.197E+01 0.197E-05 -.313E-04 -.128E-04
0.485E+02 0.580E+02 0.410E+02 -.524E+02 -.598E+02 -.443E+02 0.388E+01 0.170E+01 0.328E+01 0.144E-05 -.211E-04 -.122E-04
0.707E+02 0.139E+02 0.469E+02 -.745E+02 -.133E+02 -.505E+02 0.386E+01 -.588E+00 0.367E+01 -.365E-05 0.321E-05 0.737E-06
0.557E+02 0.402E+02 -.475E+02 -.580E+02 -.419E+02 0.520E+02 0.229E+01 0.175E+01 -.450E+01 -.806E-05 0.103E-04 0.127E-04
0.226E+01 0.678E+02 0.275E+02 0.945E+00 -.718E+02 -.292E+02 -.322E+01 0.396E+01 0.174E+01 -.660E-05 0.588E-05 -.175E-05
0.635E+02 -.612E+02 0.925E+02 -.682E+02 0.653E+02 -.981E+02 0.461E+01 -.411E+01 0.562E+01 -.903E-05 -.112E-04 -.201E-04
0.113E+03 0.125E+01 -.441E+02 -.120E+03 -.329E+01 0.475E+02 0.750E+01 0.199E+01 -.330E+01 0.130E-05 -.100E-04 0.222E-04
-.140E+02 -.345E+02 0.479E+02 0.151E+02 0.354E+02 -.507E+02 -.104E+01 -.880E+00 0.285E+01 -.362E-04 0.102E-04 -.401E-04
0.669E+01 -.624E+02 -.270E+02 -.679E+01 0.648E+02 0.289E+02 0.901E-01 -.244E+01 -.190E+01 -.391E-04 0.207E-04 0.290E-04
-.166E+02 0.411E+02 -.836E+01 0.181E+02 -.433E+02 0.994E+01 -.147E+01 0.216E+01 -.158E+01 0.408E-04 -.102E-03 0.312E-04
-.877E+01 0.223E+02 0.551E+02 0.888E+01 -.230E+02 -.580E+02 -.103E+00 0.717E+00 0.298E+01 0.789E-05 -.742E-04 -.770E-04
0.245E+02 0.596E+02 -.113E+01 -.265E+02 -.617E+02 -.159E+00 0.194E+01 0.205E+01 0.128E+01 -.816E-05 -.310E-04 0.117E-04
-.187E+02 0.434E+02 -.308E+02 0.213E+02 -.449E+02 0.321E+02 -.249E+01 0.147E+01 -.124E+01 -.340E-06 -.325E-04 0.310E-04
0.850E+02 -.185E+02 -.253E+02 -.917E+02 0.206E+02 0.241E+02 0.673E+01 -.217E+01 0.117E+01 0.262E-04 -.130E-04 0.325E-04
-.189E+02 -.442E+02 -.779E+02 0.223E+02 0.485E+02 0.827E+02 -.332E+01 -.432E+01 -.474E+01 -.279E-04 -.280E-04 -.312E-05
-.449E+02 -.387E+02 0.674E+02 0.498E+02 0.410E+02 -.725E+02 -.479E+01 -.220E+01 0.503E+01 0.207E-03 0.795E-04 -.192E-03
-.522E+01 -.537E+02 -.593E+02 0.632E+01 0.567E+02 0.654E+02 -.112E+01 -.316E+01 -.623E+01 0.681E-04 0.117E-03 0.242E-03
-.198E+02 -.101E+02 -.855E+02 0.193E+02 0.102E+02 0.907E+02 0.503E+00 -.104E+00 -.524E+01 -.128E-05 -.991E-05 0.109E-04
-.926E+02 0.161E+02 -.741E+01 0.974E+02 -.179E+02 0.653E+01 -.488E+01 0.180E+01 0.884E+00 -.122E-04 -.199E-04 -.367E-05
-.352E+02 -.619E+02 0.744E+02 0.382E+02 0.687E+02 -.774E+02 -.301E+01 -.683E+01 0.294E+01 0.368E-04 0.361E-05 -.251E-04
0.165E+02 -.379E+01 -.799E+02 -.166E+02 0.285E+01 0.852E+02 0.735E-01 0.947E+00 -.529E+01 0.259E-04 -.206E-04 0.480E-04
0.462E+02 0.257E+02 0.729E+01 -.494E+02 -.294E+02 -.961E+01 0.323E+01 0.367E+01 0.231E+01 0.591E-04 -.327E-04 0.493E-04
0.425E+02 -.631E+02 -.878E+01 -.447E+02 0.679E+02 0.795E+01 0.217E+01 -.479E+01 0.828E+00 0.300E-04 0.125E-04 0.378E-04
0.118E+02 -.814E+02 0.139E+02 -.120E+02 0.863E+02 -.160E+02 0.181E+00 -.493E+01 0.211E+01 0.960E-05 -.237E-04 0.183E-04
0.443E+01 -.348E+02 -.733E+02 -.416E+01 0.354E+02 0.786E+02 -.279E+00 -.542E+00 -.531E+01 0.877E-05 -.144E-04 0.367E-04
0.627E+02 -.138E+02 -.600E+00 -.674E+02 0.114E+02 -.458E+00 0.475E+01 0.232E+01 0.105E+01 0.156E-04 -.115E-04 0.204E-04
-.340E+02 -.885E+02 0.867E+02 0.359E+02 0.948E+02 -.917E+02 -.194E+01 -.629E+01 0.504E+01 0.156E-04 -.796E-05 -.367E-04
-.365E+02 -.886E+02 -.725E+02 0.368E+02 0.945E+02 0.782E+02 -.343E+00 -.588E+01 -.578E+01 -.120E-04 -.228E-04 0.195E-04
-.454E+02 0.149E+02 0.509E+02 0.462E+02 -.150E+02 -.539E+02 -.730E+00 0.155E+00 0.299E+01 0.246E-05 -.364E-04 0.263E-04
-.701E+02 0.256E+02 -.192E+02 0.725E+02 -.265E+02 0.209E+02 -.243E+01 0.857E+00 -.171E+01 -.373E-04 -.255E-04 -.729E-05
0.384E+02 0.421E+02 -.535E+00 -.411E+02 -.434E+02 0.153E+01 0.264E+01 0.133E+01 -.983E+00 0.725E-04 -.879E-05 0.243E-05
0.802E+01 0.339E+00 0.513E+02 -.854E+01 0.143E+01 -.538E+02 0.534E+00 -.178E+01 0.248E+01 0.579E-04 -.548E-04 0.339E-04
0.397E+02 -.314E+01 -.263E+02 -.420E+02 0.512E+01 0.265E+02 0.234E+01 -.198E+01 -.219E+00 0.759E-04 -.409E-04 0.186E-04
0.189E+02 0.565E+02 -.245E+02 -.200E+02 -.593E+02 0.248E+02 0.106E+01 0.287E+01 -.392E+00 0.593E-04 0.446E-04 -.259E-04
-.269E+02 -.585E+02 -.539E+02 0.282E+02 0.656E+02 0.556E+02 -.131E+01 -.696E+01 -.159E+01 -.347E-04 -.184E-03 -.624E-04
-.751E+02 0.566E+02 -.447E+02 0.809E+02 -.607E+02 0.462E+02 -.572E+01 0.412E+01 -.149E+01 -.148E-03 0.977E-04 -.784E-04
-.687E+02 0.117E+02 0.650E+02 0.736E+02 -.102E+02 -.697E+02 -.504E+01 -.147E+01 0.479E+01 -.119E-03 -.442E-05 0.140E-03
-.337E+02 0.835E+02 -.322E+02 0.356E+02 -.891E+02 0.364E+02 -.190E+01 0.550E+01 -.423E+01 -.485E-04 0.173E-03 -.794E-04
-----------------------------------------------------------------------------------------------
0.409E+02 -.599E+02 -.323E+02 0.490E-12 -.284E-13 0.178E-12 -.408E+02 0.599E+02 0.323E+02 0.854E-03 -.332E-02 0.148E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.08512 10.58305 4.57642 -0.041241 0.016632 0.018257
7.62796 7.96757 3.85491 -0.005731 0.023710 -0.002361
3.72226 9.16139 3.10491 0.008416 0.014028 0.000165
19.73223 12.74810 7.60717 0.005974 -0.016349 -0.012682
16.83140 11.57617 7.63282 0.006386 0.001509 0.011746
18.22915 15.48401 7.59324 -0.008821 0.019502 -0.001853
7.69401 9.83070 3.94941 0.053356 0.007353 -0.023402
4.67926 10.75109 3.36902 -0.082837 0.023373 -0.013749
10.44207 10.82761 5.09623 -0.027423 -0.060368 0.020063
13.11889 9.53497 5.11528 0.015295 0.012658 -0.033300
10.87183 8.48246 6.96549 0.000956 0.060357 -0.054185
18.54868 11.46120 6.89956 0.020452 -0.018422 0.014350
19.66173 14.47856 6.92555 -0.022508 -0.020115 0.030225
19.46026 8.41026 6.84366 -0.004865 0.049411 0.044184
17.50492 6.38787 5.77863 0.016305 0.063622 -0.020203
17.35323 7.28198 8.69844 0.068861 0.041979 0.194851
8.06531 10.47627 2.47227 0.004647 -0.013671 0.022055
8.90127 10.23718 5.00407 0.051822 0.024900 0.008443
5.40167 11.26674 1.94778 0.046301 -0.025913 0.068901
3.61967 11.97087 3.79391 0.235938 0.017746 -0.105253
18.47694 11.61965 5.25409 0.001641 0.029646 -0.010819
19.15266 9.96986 7.26810 -0.017783 0.013735 -0.013604
19.56399 14.24691 5.27009 -0.021332 0.030662 -0.036022
21.07931 15.32207 7.16349 0.031358 0.068733 0.073032
11.48705 9.57379 5.73096 -0.007481 0.043396 -0.037082
9.98919 9.23274 8.24208 -0.110621 -0.012499 -0.028658
13.79306 11.12477 5.20774 -0.095760 -0.003918 0.296195
18.09667 7.37007 7.11000 -0.007957 -0.055131 -0.131466
18.40460 7.66958 10.01111 -0.144127 -0.129070 -0.125852
18.54495 5.12942 5.21283 0.108356 0.054389 -0.130002
5.73119 10.01976 5.45768 0.016346 0.004552 -0.006333
6.31966 11.60320 4.93095 0.012946 -0.015729 -0.005905
7.30574 10.90116 2.02206 -0.011203 -0.009250 -0.013080
7.47000 7.50980 4.84196 -0.004904 -0.008891 0.024307
8.57780 7.58367 3.45480 0.018657 -0.016981 -0.009187
6.82423 7.63071 3.18392 -0.019654 -0.018484 -0.015342
2.92850 9.29335 2.35248 0.014358 -0.005356 0.017139
3.25161 8.81347 4.03856 0.003302 0.002556 -0.014999
4.38719 8.35808 2.75200 -0.012634 0.008365 0.004247
4.84634 11.73757 1.30849 -0.043696 0.030941 -0.040597
2.76857 11.71480 4.16971 -0.190251 -0.053118 0.081246
10.94228 11.23492 3.75301 0.003037 -0.004830 0.009828
10.39351 12.00235 6.01503 -0.004080 -0.004444 -0.004883
13.83182 8.47517 5.89669 -0.002775 0.019378 -0.003182
13.17572 9.19257 3.66048 0.000076 0.005921 0.025676
9.93312 7.50394 6.35127 -0.026532 -0.033374 -0.009584
12.05459 7.79916 7.55049 0.040835 -0.029335 0.032181
9.03797 9.55412 8.06963 0.037506 -0.024604 0.005434
10.45735 9.85153 8.89781 0.044733 0.042539 0.052254
14.46946 11.42529 4.51424 0.101848 0.041335 -0.083824
13.96602 11.57377 6.10997 -0.020799 -0.093360 -0.198907
19.61835 12.77957 8.70419 -0.000882 0.009379 0.006138
20.75423 12.37512 7.41189 -0.011781 -0.003830 0.007546
18.85127 12.46205 4.91927 -0.004203 -0.023084 0.012496
16.82720 11.38696 8.71725 0.014853 0.002403 -0.013495
16.17415 10.83064 7.15894 0.012034 -0.003277 -0.001144
16.39208 12.57101 7.45939 0.004297 0.000452 -0.000797
18.20316 16.49513 7.15684 -0.000620 -0.021027 0.002830
18.30157 15.59180 8.68795 -0.006397 0.004072 -0.019802
17.26402 15.00155 7.37587 0.014615 0.001436 -0.006373
19.79150 14.99891 4.69968 -0.002781 -0.024185 0.010229
21.09058 16.00850 7.85010 -0.008041 -0.067939 -0.061204
19.80696 8.31094 5.39405 0.003538 0.002520 -0.021064
20.63193 7.99537 7.66670 0.008322 -0.003506 0.006109
16.24915 5.75610 6.27267 -0.014509 -0.003005 0.010661
17.26197 7.24682 4.58302 0.009044 -0.011933 0.039094
16.22340 8.25262 8.80082 -0.012940 -0.004263 -0.009121
16.85817 5.88570 8.87364 0.005041 -0.004507 -0.003008
18.59811 8.64227 10.22164 0.026384 0.130681 0.035093
19.21825 7.09415 10.20917 0.040907 -0.025076 0.009815
19.27891 5.34501 4.53661 -0.116992 -0.035617 0.109139
18.82337 4.36051 5.81690 0.005421 -0.019408 0.018395
-----------------------------------------------------------------------------------
total drift: 0.031514 -0.028433 -0.013952
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5121849875 eV
energy without entropy= -383.5617753338 energy(sigma->0) = -383.52871510
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.506 0.017 2.196
3 0.671 1.503 0.017 2.191
4 0.671 1.492 0.013 2.176
5 0.672 1.503 0.017 2.193
6 0.671 1.503 0.017 2.192
7 0.667 0.960 0.333 1.960
8 0.672 0.957 0.316 1.945
9 0.677 0.959 0.264 1.900
10 0.678 0.982 0.238 1.897
11 0.680 0.983 0.236 1.898
12 0.665 0.958 0.333 1.956
13 0.672 0.959 0.319 1.950
14 0.674 0.966 0.274 1.913
15 0.678 0.980 0.235 1.894
16 0.679 0.979 0.236 1.895
17 1.244 2.949 0.010 4.204
18 1.236 2.970 0.005 4.211
19 1.241 2.954 0.010 4.205
20 1.245 2.945 0.011 4.201
21 1.244 2.949 0.010 4.203
22 1.234 2.975 0.005 4.214
23 1.242 2.952 0.010 4.204
24 1.245 2.943 0.010 4.199
25 0.974 2.193 0.006 3.172
26 0.964 2.235 0.014 3.213
27 0.963 2.234 0.014 3.211
28 0.975 2.196 0.006 3.177
29 0.962 2.240 0.014 3.216
30 0.964 2.232 0.014 3.209
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
33 0.148 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.163
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.161
41 0.156 0.006 0.000 0.163
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
47 0.152 0.001 0.000 0.153
48 0.160 0.004 0.000 0.165
49 0.161 0.004 0.000 0.166
50 0.161 0.004 0.000 0.165
51 0.160 0.004 0.000 0.164
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.163
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 0.154 0.006 0.000 0.161
63 0.152 0.001 0.000 0.153
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 0.153
69 0.162 0.004 0.000 0.166
70 0.162 0.004 0.000 0.166
71 0.160 0.004 0.000 0.164
72 0.161 0.004 0.000 0.166
--------------------------------------------------
tot 33.10 55.76 3.02 91.88
total amount of memory used by VASP MPI-rank0 563010. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7978. 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): 701.507
User time (sec): 624.070
System time (sec): 77.436
Elapsed time (sec): 702.500
Maximum memory used (kb): 1304960.
Average memory used (kb): N/A
Minor page faults: 398427
Major page faults: 0
Voluntary context switches: 13511