iterations/neb0_image01_iter9_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 00:07:31
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 0.202 0.529 0.306- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.254 0.399 0.257- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.124 0.458 0.207- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.658 0.637 0.507- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.561 0.579 0.508- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.608 0.774 0.507- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.256 0.492 0.264- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.156 0.538 0.225- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.348 0.541 0.340- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.437 0.477 0.341- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.362 0.424 0.464- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.618 0.573 0.459- 22 1.65 21 1.65 5 1.87 4 1.88
13 0.655 0.723 0.462- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.649 0.420 0.456- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.584 0.319 0.385- 65 1.49 66 1.49 30 1.73 28 1.75
16 0.579 0.365 0.580- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.269 0.525 0.166- 33 0.98 7 1.65
18 0.296 0.512 0.335- 9 1.65 7 1.65
19 0.180 0.563 0.130- 40 0.97 8 1.68
20 0.120 0.599 0.252- 41 0.97 8 1.67
21 0.616 0.581 0.349- 54 0.98 12 1.65
22 0.638 0.498 0.483- 14 1.64 12 1.65
23 0.651 0.713 0.352- 61 0.97 13 1.68
24 0.703 0.765 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 0.550- 48 1.02 49 1.02 11 1.73
27 0.459 0.557 0.347- 51 1.02 50 1.02 10 1.73
28 0.603 0.368 0.474- 14 1.74 15 1.75 16 1.76
29 0.614 0.383 0.667- 69 1.02 70 1.02 16 1.72
30 0.619 0.256 0.348- 71 1.02 72 1.02 15 1.73
31 0.191 0.501 0.364- 1 1.10
32 0.210 0.580 0.330- 1 1.10
33 0.244 0.545 0.135- 17 0.98
34 0.249 0.376 0.323- 2 1.10
35 0.286 0.380 0.230- 2 1.10
36 0.228 0.382 0.212- 2 1.10
37 0.098 0.464 0.157- 3 1.10
38 0.109 0.440 0.269- 3 1.10
39 0.147 0.418 0.183- 3 1.10
40 0.162 0.587 0.087- 19 0.97
41 0.092 0.586 0.278- 20 0.97
42 0.364 0.561 0.250- 9 1.49
43 0.347 0.600 0.401- 9 1.49
44 0.461 0.425 0.393- 10 1.50
45 0.439 0.460 0.244- 10 1.49
46 0.331 0.375 0.424- 11 1.49
47 0.402 0.390 0.504- 11 1.49
48 0.302 0.479 0.539- 26 1.02
49 0.349 0.492 0.594- 26 1.02
50 0.482 0.572 0.301- 27 1.02
51 0.465 0.579 0.407- 27 1.02
52 0.654 0.638 0.580- 4 1.10
53 0.692 0.618 0.495- 4 1.10
54 0.628 0.623 0.328- 21 0.98
55 0.561 0.569 0.580- 5 1.10
56 0.539 0.542 0.476- 5 1.10
57 0.547 0.629 0.497- 5 1.10
58 0.607 0.824 0.477- 6 1.10
59 0.610 0.779 0.580- 6 1.10
60 0.576 0.750 0.492- 6 1.10
61 0.659 0.750 0.314- 23 0.97
62 0.703 0.800 0.522- 24 0.97
63 0.660 0.415 0.359- 14 1.50
64 0.688 0.400 0.510- 14 1.49
65 0.542 0.287 0.418- 15 1.49
66 0.575 0.362 0.306- 15 1.49
67 0.541 0.414 0.586- 16 1.49
68 0.561 0.295 0.592- 16 1.49
69 0.620 0.432 0.682- 29 1.02
70 0.641 0.354 0.680- 29 1.02
71 0.643 0.267 0.304- 30 1.02
72 0.628 0.218 0.389- 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)
0.202479040 0.529218720 0.305658590
0.254480200 0.399047180 0.256818080
0.124268700 0.457977780 0.206923550
0.657675520 0.636638610 0.507001050
0.561070510 0.578924880 0.508216240
0.607749020 0.773764660 0.506898620
0.256399180 0.492202900 0.263859620
0.155810320 0.537663430 0.224612780
0.347916000 0.541453890 0.339847870
0.437106580 0.476904780 0.340708330
0.362292890 0.424274700 0.464287910
0.618180290 0.572835360 0.459125400
0.655338760 0.723286750 0.462134060
0.648523480 0.420204360 0.455526860
0.583587290 0.318781040 0.385134720
0.578509320 0.364669410 0.580015510
0.269029580 0.525325380 0.166058870
0.296460430 0.512393300 0.334743680
0.180326510 0.563439440 0.130356110
0.120493650 0.598797310 0.251644440
0.615959480 0.581061900 0.349447700
0.637942370 0.498070160 0.483452370
0.651125610 0.712500800 0.351651930
0.702868680 0.764700420 0.477815120
0.382681800 0.478529500 0.381524910
0.333131420 0.462066910 0.549703770
0.459066910 0.556611560 0.346919920
0.603158610 0.368002190 0.473645010
0.613688660 0.383421720 0.667090440
0.618642880 0.256108010 0.347805990
0.190900290 0.500569390 0.364097500
0.210364600 0.580027660 0.329804140
0.243509870 0.545433270 0.135265370
0.249325870 0.376020710 0.322620450
0.286192360 0.379962750 0.230078060
0.227708370 0.381923320 0.212164380
0.097751730 0.464172070 0.156862600
0.108734040 0.440227200 0.269120100
0.146679130 0.418162420 0.183309430
0.161825280 0.586597280 0.087211710
0.092088080 0.586451680 0.277676870
0.364283340 0.561367840 0.250093280
0.346771660 0.600195220 0.400902020
0.461073310 0.424524340 0.393228370
0.439188860 0.459616380 0.243955570
0.330793930 0.375142850 0.424062510
0.401737520 0.390031180 0.503611180
0.301519190 0.478579510 0.538808780
0.349114390 0.492494020 0.593713200
0.481922000 0.571602150 0.300931670
0.464938390 0.578832690 0.406757720
0.653570000 0.638183480 0.580098770
0.691747640 0.617904490 0.494573050
0.628220640 0.623446340 0.327609130
0.561211390 0.568995360 0.580338240
0.539000460 0.541999940 0.476407880
0.546640360 0.628868210 0.497331870
0.606983570 0.824180930 0.477483260
0.609796810 0.779266720 0.579859080
0.575677180 0.749589510 0.491703170
0.659074270 0.749938790 0.313710180
0.703289870 0.799693930 0.522445370
0.660047310 0.415114790 0.358746880
0.687711140 0.399775630 0.510337170
0.541844150 0.286805250 0.417945950
0.575448260 0.361636300 0.305504920
0.541280320 0.414048820 0.586309930
0.561306880 0.295201330 0.591799050
0.620284070 0.432046320 0.681974370
0.640734520 0.354348290 0.680181940
0.643246390 0.267155370 0.303518400
0.628176720 0.218292170 0.389025150
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)
0.20247904 0.52921872 0.30565859
0.25448020 0.39904718 0.25681808
0.12426870 0.45797778 0.20692355
0.65767552 0.63663861 0.50700105
0.56107051 0.57892488 0.50821624
0.60774902 0.77376466 0.50689862
0.25639918 0.49220290 0.26385962
0.15581032 0.53766343 0.22461278
0.34791600 0.54145389 0.33984787
0.43710658 0.47690478 0.34070833
0.36229289 0.42427470 0.46428791
0.61818029 0.57283536 0.45912540
0.65533876 0.72328675 0.46213406
0.64852348 0.42020436 0.45552686
0.58358729 0.31878104 0.38513472
0.57850932 0.36466941 0.58001551
0.26902958 0.52532538 0.16605887
0.29646043 0.51239330 0.33474368
0.18032651 0.56343944 0.13035611
0.12049365 0.59879731 0.25164444
0.61595948 0.58106190 0.34944770
0.63794237 0.49807016 0.48345237
0.65112561 0.71250080 0.35165193
0.70286868 0.76470042 0.47781512
0.38268180 0.47852950 0.38152491
0.33313142 0.46206691 0.54970377
0.45906691 0.55661156 0.34691992
0.60315861 0.36800219 0.47364501
0.61368866 0.38342172 0.66709044
0.61864288 0.25610801 0.34780599
0.19090029 0.50056939 0.36409750
0.21036460 0.58002766 0.32980414
0.24350987 0.54543327 0.13526537
0.24932587 0.37602071 0.32262045
0.28619236 0.37996275 0.23007806
0.22770837 0.38192332 0.21216438
0.09775173 0.46417207 0.15686260
0.10873404 0.44022720 0.26912010
0.14667913 0.41816242 0.18330943
0.16182528 0.58659728 0.08721171
0.09208808 0.58645168 0.27767687
0.36428334 0.56136784 0.25009328
0.34677166 0.60019522 0.40090202
0.46107331 0.42452434 0.39322837
0.43918886 0.45961638 0.24395557
0.33079393 0.37514285 0.42406251
0.40173752 0.39003118 0.50361118
0.30151919 0.47857951 0.53880878
0.34911439 0.49249402 0.59371320
0.48192200 0.57160215 0.30093167
0.46493839 0.57883269 0.40675772
0.65357000 0.63818348 0.58009877
0.69174764 0.61790449 0.49457305
0.62822064 0.62344634 0.32760913
0.56121139 0.56899536 0.58033824
0.53900046 0.54199994 0.47640788
0.54664036 0.62886821 0.49733187
0.60698357 0.82418093 0.47748326
0.60979681 0.77926672 0.57985908
0.57567718 0.74958951 0.49170317
0.65907427 0.74993879 0.31371018
0.70328987 0.79969393 0.52244537
0.66004731 0.41511479 0.35874688
0.68771114 0.39977563 0.51033717
0.54184415 0.28680525 0.41794595
0.57544826 0.36163630 0.30550492
0.54128032 0.41404882 0.58630993
0.56130688 0.29520133 0.59179905
0.62028407 0.43204632 0.68197437
0.64073452 0.35434829 0.68018194
0.64324639 0.26715537 0.30351840
0.62817672 0.21829217 0.38902515
position of ions in cartesian coordinates (Angst):
6.07437120 10.58437440 4.58487885
7.63440600 7.98094360 3.85227120
3.72806100 9.15955560 3.10385325
19.73026560 12.73277220 7.60501575
16.83211530 11.57849760 7.62324360
18.23247060 15.47529320 7.60347930
7.69197540 9.84405800 3.95789430
4.67430960 10.75326860 3.36919170
10.43748000 10.82907780 5.09771805
13.11319740 9.53809560 5.11062495
10.86878670 8.48549400 6.96431865
18.54540870 11.45670720 6.88688100
19.66016280 14.46573500 6.93201090
19.45570440 8.40408720 6.83290290
17.50761870 6.37562080 5.77702080
17.35527960 7.29338820 8.70023265
8.07088740 10.50650760 2.49088305
8.89381290 10.24786600 5.02115520
5.40979530 11.26878880 1.95534165
3.61480950 11.97594620 3.77466660
18.47878440 11.62123800 5.24171550
19.13827110 9.96140320 7.25178555
19.53376830 14.25001600 5.27477895
21.08606040 15.29400840 7.16722680
11.48045400 9.57059000 5.72287365
9.99394260 9.24133820 8.24555655
13.77200730 11.13223120 5.20379880
18.09475830 7.36004380 7.10467515
18.41065980 7.66843440 10.00635660
18.55928640 5.12216020 5.21708985
5.72700870 10.01138780 5.46146250
6.31093800 11.60055320 4.94706210
7.30529610 10.90866540 2.02898055
7.47977610 7.52041420 4.83930675
8.58577080 7.59925500 3.45117090
6.83125110 7.63846640 3.18246570
2.93255190 9.28344140 2.35293900
3.26202120 8.80454400 4.03680150
4.40037390 8.36324840 2.74964145
4.85475840 11.73194560 1.30817565
2.76264240 11.72903360 4.16515305
10.92850020 11.22735680 3.75139920
10.40314980 12.00390440 6.01353030
13.83219930 8.49048680 5.89842555
13.17566580 9.19232760 3.65933355
9.92381790 7.50285700 6.36093765
12.05212560 7.80062360 7.55416770
9.04557570 9.57159020 8.08213170
10.47343170 9.84988040 8.90569800
14.45766000 11.43204300 4.51397505
13.94815170 11.57665380 6.10136580
19.60710000 12.76366960 8.70148155
20.75242920 12.35808980 7.41859575
18.84661920 12.46892680 4.91413695
16.83634170 11.37990720 8.70507360
16.17001380 10.83999880 7.14611820
16.39921080 12.57736420 7.45997805
18.20950710 16.48361860 7.16224890
18.29390430 15.58533440 8.69788620
17.27031540 14.99179020 7.37554755
19.77222810 14.99877580 4.70565270
21.09869610 15.99387860 7.83668055
19.80141930 8.30229580 5.38120320
20.63133420 7.99551260 7.65505755
16.25532450 5.73610500 6.26918925
17.26344780 7.23272600 4.58257380
16.23840960 8.28097640 8.79464895
16.83920640 5.90402660 8.87698575
18.60852210 8.64092640 10.22961555
19.22203560 7.08696580 10.20272910
19.29739170 5.34310740 4.55277600
18.84530160 4.36584340 5.83537725
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 163657
maximum and minimum number of plane-waves per node : 163657 163657
maximum number of plane-waves: 163657
maximum index in each direction:
IXMAX= 48 IYMAX= 32 IZMAX= 24
IXMIN= -48 IYMIN= -32 IZMIN= -24
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 196 to avoid them
WARNING: aliasing errors must be expected set NGY to 140 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 563000. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7968. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2377
Maximum index for augmentation-charges 1419 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1447305E+04 (-0.4419438E+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 = 13801.80559669
-Hartree energ DENC = -19320.34096886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.73095818
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02420845
eigenvalues EBANDS = -1103.76459865
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1447.30514800 eV
energy without entropy = 1447.28093955 energy(sigma->0) = 1447.29707852
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1223111E+04 (-0.1145935E+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 = 13801.80559669
-Hartree energ DENC = -19320.34096886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.73095818
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03578818
eigenvalues EBANDS = -2326.88700659
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.19431978 eV
energy without entropy = 224.15853160 energy(sigma->0) = 224.18239039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5872888E+03 (-0.5838525E+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 = 13801.80559669
-Hartree energ DENC = -19320.34096886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.73095818
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03474337
eigenvalues EBANDS = -2914.17479752
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.09451594 eV
energy without entropy = -363.12925932 energy(sigma->0) = -363.10609707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7043568E+02 (-0.7015931E+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 = 13801.80559669
-Hartree energ DENC = -19320.34096886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.73095818
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03911845
eigenvalues EBANDS = -2984.61485551
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.53019886 eV
energy without entropy = -433.56931731 energy(sigma->0) = -433.54323834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1572297E+01 (-0.1569800E+01)
number of electron 184.0000058 magnetization
augmentation part 8.2867489 magnetization
Broyden mixing:
rms(total) = 0.42615E+01 rms(broyden)= 0.42590E+01
rms(prec ) = 0.44217E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.80559669
-Hartree energ DENC = -19320.34096886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.73095818
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03938950
eigenvalues EBANDS = -2986.18742391
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.10249622 eV
energy without entropy = -435.14188572 energy(sigma->0) = -435.11562605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4599835E+02 (-0.1480907E+02)
number of electron 184.0000043 magnetization
augmentation part 6.3927793 magnetization
Broyden mixing:
rms(total) = 0.20801E+01 rms(broyden)= 0.20793E+01
rms(prec ) = 0.21185E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1509
1.1509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.80559669
-Hartree energ DENC = -19749.25599507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.04907474
PAW double counting = 10122.45511971 -9976.96505404
entropy T*S EENTRO = 0.04746522
eigenvalues EBANDS = -2531.48205693
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.10414408 eV
energy without entropy = -389.15160930 energy(sigma->0) = -389.11996582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3477820E+01 (-0.1340323E+01)
number of electron 184.0000040 magnetization
augmentation part 6.1000506 magnetization
Broyden mixing:
rms(total) = 0.10399E+01 rms(broyden)= 0.10397E+01
rms(prec ) = 0.10651E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2890
1.2890 1.2890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.80559669
-Hartree energ DENC = -19892.11060094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.27331135
PAW double counting = 15017.90323187 -14873.13456066
entropy T*S EENTRO = 0.02949260
eigenvalues EBANDS = -2392.63450078
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.62632428 eV
energy without entropy = -385.65581688 energy(sigma->0) = -385.63615515
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1477960E+01 (-0.2057823E+00)
number of electron 184.0000041 magnetization
augmentation part 6.1969801 magnetization
Broyden mixing:
rms(total) = 0.43057E+00 rms(broyden)= 0.43050E+00
rms(prec ) = 0.45006E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4763
2.2772 1.0758 1.0758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.80559669
-Hartree energ DENC = -19965.30836636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.26734507
PAW double counting = 17236.62110068 -17092.06254739
entropy T*S EENTRO = 0.04197842
eigenvalues EBANDS = -2321.75517657
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.14836386 eV
energy without entropy = -384.19034228 energy(sigma->0) = -384.16235667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5489118E+00 (-0.1480721E+00)
number of electron 184.0000041 magnetization
augmentation part 6.1674478 magnetization
Broyden mixing:
rms(total) = 0.13320E+00 rms(broyden)= 0.13304E+00
rms(prec ) = 0.15238E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3140
2.2892 1.0976 0.9347 0.9347
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.80559669
-Hartree energ DENC = -20048.39312133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.48384625
PAW double counting = 18922.59500471 -18778.34635924
entropy T*S EENTRO = 0.02732003
eigenvalues EBANDS = -2242.01344479
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.59945208 eV
energy without entropy = -383.62677211 energy(sigma->0) = -383.60855875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.5338746E-01 (-0.4521112E-01)
number of electron 184.0000041 magnetization
augmentation part 6.1598337 magnetization
Broyden mixing:
rms(total) = 0.97719E-01 rms(broyden)= 0.97560E-01
rms(prec ) = 0.11423E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2030
2.3079 1.1247 0.9950 0.7937 0.7937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.80559669
-Hartree energ DENC = -20064.79988039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.89940703
PAW double counting = 18976.65349000 -18832.37156956
entropy T*S EENTRO = 0.02647259
eigenvalues EBANDS = -2226.00128658
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54606462 eV
energy without entropy = -383.57253721 energy(sigma->0) = -383.55488881
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3959195E-01 (-0.8249308E-02)
number of electron 184.0000041 magnetization
augmentation part 6.1559512 magnetization
Broyden mixing:
rms(total) = 0.72862E-01 rms(broyden)= 0.72798E-01
rms(prec ) = 0.89487E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2188
2.2431 1.3674 1.1271 1.1271 0.8987 0.5492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.80559669
-Hartree energ DENC = -20074.45952190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.11618206
PAW double counting = 19001.57015155 -18857.26176016
entropy T*S EENTRO = 0.04211723
eigenvalues EBANDS = -2216.56094373
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50647266 eV
energy without entropy = -383.54858989 energy(sigma->0) = -383.52051174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1200576E-01 (-0.7097623E-02)
number of electron 184.0000041 magnetization
augmentation part 6.1584127 magnetization
Broyden mixing:
rms(total) = 0.10261E+00 rms(broyden)= 0.10236E+00
rms(prec ) = 0.11587E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1538
2.0176 2.0176 1.0672 1.0672 0.7558 0.7558 0.3955
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.80559669
-Hartree energ DENC = -20091.37714166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.38635418
PAW double counting = 18986.04110808 -18841.66977202
entropy T*S EENTRO = 0.04550188
eigenvalues EBANDS = -2199.96781966
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49446690 eV
energy without entropy = -383.53996878 energy(sigma->0) = -383.50963420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.2167593E-01 (-0.1652740E-01)
number of electron 184.0000041 magnetization
augmentation part 6.1544133 magnetization
Broyden mixing:
rms(total) = 0.60404E-01 rms(broyden)= 0.60074E-01
rms(prec ) = 0.73121E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1267
2.1625 2.1625 1.0639 1.0639 0.8628 0.8628 0.4176 0.4176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.80559669
-Hartree energ DENC = -20099.92127714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.53945905
PAW double counting = 18975.54791618 -18831.15546793
entropy T*S EENTRO = 0.04666283
eigenvalues EBANDS = -2191.57738626
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47279097 eV
energy without entropy = -383.51945380 energy(sigma->0) = -383.48834525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.8399041E-02 (-0.5214181E-02)
number of electron 184.0000041 magnetization
augmentation part 6.1513651 magnetization
Broyden mixing:
rms(total) = 0.35232E-01 rms(broyden)= 0.34985E-01
rms(prec ) = 0.45958E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2241
2.6481 2.6481 1.1236 1.1236 0.9924 0.8619 0.8619 0.3786 0.3786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.80559669
-Hartree energ DENC = -20110.61836817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.72028453
PAW double counting = 18968.56383236 -18824.14935948
entropy T*S EENTRO = 0.04542014
eigenvalues EBANDS = -2181.07350360
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46439193 eV
energy without entropy = -383.50981207 energy(sigma->0) = -383.47953197
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.2890435E-02 (-0.1480695E-02)
number of electron 184.0000041 magnetization
augmentation part 6.1505193 magnetization
Broyden mixing:
rms(total) = 0.25676E-01 rms(broyden)= 0.25635E-01
rms(prec ) = 0.32769E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2262
2.9909 2.5762 1.1673 1.1673 0.8943 0.8943 0.9715 0.8560 0.3722 0.3722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.80559669
-Hartree energ DENC = -20128.56059747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.97938114
PAW double counting = 18944.97191531 -18800.52098515
entropy T*S EENTRO = 0.04779851
eigenvalues EBANDS = -2163.42631614
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46150149 eV
energy without entropy = -383.50930000 energy(sigma->0) = -383.47743433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.4981319E-02 (-0.7747135E-03)
number of electron 184.0000041 magnetization
augmentation part 6.1488809 magnetization
Broyden mixing:
rms(total) = 0.22698E-01 rms(broyden)= 0.22631E-01
rms(prec ) = 0.27930E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2105
3.1621 2.5737 1.1975 1.1975 0.9384 0.9384 1.0877 0.7408 0.7408 0.3694
0.3694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.80559669
-Hartree energ DENC = -20136.11259895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.06035444
PAW double counting = 18933.64599318 -18789.19036914
entropy T*S EENTRO = 0.05025253
eigenvalues EBANDS = -2155.96741717
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46648281 eV
energy without entropy = -383.51673534 energy(sigma->0) = -383.48323366
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.8179929E-02 (-0.4515553E-03)
number of electron 184.0000041 magnetization
augmentation part 6.1481213 magnetization
Broyden mixing:
rms(total) = 0.12116E-01 rms(broyden)= 0.12091E-01
rms(prec ) = 0.16111E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2456
3.5491 2.5322 1.3604 1.3604 0.9484 0.9484 0.9946 0.9946 0.7602 0.7602
0.3696 0.3696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.80559669
-Hartree energ DENC = -20142.57019310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10176807
PAW double counting = 18920.43042436 -18775.97100020
entropy T*S EENTRO = 0.05012826
eigenvalues EBANDS = -2149.56309242
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47466274 eV
energy without entropy = -383.52479101 energy(sigma->0) = -383.49137216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.6860462E-02 (-0.2308362E-03)
number of electron 184.0000041 magnetization
augmentation part 6.1484698 magnetization
Broyden mixing:
rms(total) = 0.13791E-01 rms(broyden)= 0.13778E-01
rms(prec ) = 0.16207E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2359
3.5933 2.4960 1.0654 1.0654 1.3048 1.3048 0.9110 0.9110 1.0257 0.9029
0.7471 0.3698 0.3698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.80559669
-Hartree energ DENC = -20147.58060974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13670811
PAW double counting = 18914.48319937 -18770.02035781
entropy T*S EENTRO = 0.04950539
eigenvalues EBANDS = -2144.59727082
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48152320 eV
energy without entropy = -383.53102860 energy(sigma->0) = -383.49802500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 390
total energy-change (2. order) :-0.3031483E-02 (-0.3734317E-03)
number of electron 184.0000041 magnetization
augmentation part 6.1487059 magnetization
Broyden mixing:
rms(total) = 0.82569E-02 rms(broyden)= 0.82192E-02
rms(prec ) = 0.11161E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2925
4.3635 2.4748 2.1863 1.3470 1.0883 1.0883 0.9556 0.9556 0.8002 0.8002
0.6476 0.6476 0.3697 0.3697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.80559669
-Hartree energ DENC = -20148.94451253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14610189
PAW double counting = 18916.42765521 -18771.96542754
entropy T*S EENTRO = 0.05066095
eigenvalues EBANDS = -2143.24633495
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48455469 eV
energy without entropy = -383.53521564 energy(sigma->0) = -383.50144167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.8837472E-02 (-0.2873600E-03)
number of electron 184.0000041 magnetization
augmentation part 6.1478876 magnetization
Broyden mixing:
rms(total) = 0.12797E-01 rms(broyden)= 0.12768E-01
rms(prec ) = 0.14413E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3129
4.8723 2.4488 2.4488 1.2316 1.0566 1.0566 1.0172 1.0172 0.9138 0.9138
0.7382 0.7382 0.3699 0.3699 0.5000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.80559669
-Hartree energ DENC = -20153.89233322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16939295
PAW double counting = 18914.54944792 -18770.08661536
entropy T*S EENTRO = 0.04960044
eigenvalues EBANDS = -2138.33018718
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49339216 eV
energy without entropy = -383.54299260 energy(sigma->0) = -383.50992564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.4178971E-02 (-0.4845778E-04)
number of electron 184.0000041 magnetization
augmentation part 6.1479272 magnetization
Broyden mixing:
rms(total) = 0.76777E-02 rms(broyden)= 0.76720E-02
rms(prec ) = 0.87647E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3713
5.7615 2.6363 2.1325 1.7195 1.1838 1.1838 0.9863 0.9863 0.9018 0.8806
0.8806 0.7081 0.7081 0.3698 0.3698 0.5320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.80559669
-Hartree energ DENC = -20155.54104608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17351248
PAW double counting = 18915.61116375 -18771.14751113
entropy T*S EENTRO = 0.04967309
eigenvalues EBANDS = -2136.69066553
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49757113 eV
energy without entropy = -383.54724422 energy(sigma->0) = -383.51412883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.6219435E-02 (-0.5947704E-04)
number of electron 184.0000041 magnetization
augmentation part 6.1482184 magnetization
Broyden mixing:
rms(total) = 0.49889E-02 rms(broyden)= 0.49436E-02
rms(prec ) = 0.57548E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4177
6.4946 2.8656 2.3039 1.6286 1.0811 1.0811 1.2009 1.1187 1.1187 0.9131
0.9131 0.7073 0.7073 0.3698 0.3698 0.6133 0.6133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.80559669
-Hartree energ DENC = -20157.16093822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16863259
PAW double counting = 18916.99140610 -18772.52541001
entropy T*S EENTRO = 0.05014805
eigenvalues EBANDS = -2135.07493136
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50379057 eV
energy without entropy = -383.55393861 energy(sigma->0) = -383.52050658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.3298409E-02 (-0.1937381E-04)
number of electron 184.0000041 magnetization
augmentation part 6.1481058 magnetization
Broyden mixing:
rms(total) = 0.23982E-02 rms(broyden)= 0.23961E-02
rms(prec ) = 0.28713E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4458
6.8159 3.0926 2.4079 1.7184 1.7184 0.9762 0.9762 1.0848 0.9584 0.9584
0.9722 0.9722 0.6847 0.6847 0.3698 0.3698 0.6319 0.6319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.80559669
-Hartree energ DENC = -20157.86486173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16686022
PAW double counting = 18918.15070559 -18773.68468500
entropy T*S EENTRO = 0.04995859
eigenvalues EBANDS = -2134.37236893
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50708897 eV
energy without entropy = -383.55704756 energy(sigma->0) = -383.52374184
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.2701569E-02 (-0.1271538E-04)
number of electron 184.0000041 magnetization
augmentation part 6.1479489 magnetization
Broyden mixing:
rms(total) = 0.14244E-02 rms(broyden)= 0.14161E-02
rms(prec ) = 0.17569E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4926
7.3201 3.4921 2.3300 1.9130 1.9130 1.2307 1.0037 1.0037 1.0238 1.0238
0.9099 0.9099 0.7121 0.7121 0.3698 0.3698 0.8087 0.6567 0.6567
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.80559669
-Hartree energ DENC = -20158.16169459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16335751
PAW double counting = 18919.73981871 -18775.27417146
entropy T*S EENTRO = 0.04997946
eigenvalues EBANDS = -2134.07438246
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50979054 eV
energy without entropy = -383.55977000 energy(sigma->0) = -383.52645036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1690114E-02 (-0.6096077E-05)
number of electron 184.0000041 magnetization
augmentation part 6.1479284 magnetization
Broyden mixing:
rms(total) = 0.10287E-02 rms(broyden)= 0.10271E-02
rms(prec ) = 0.12478E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5514
7.6821 4.0396 2.4949 2.4949 1.5367 1.5367 0.9855 0.9855 1.0786 1.0786
0.9263 0.9263 1.0254 0.6981 0.6981 0.3698 0.3698 0.7744 0.6635 0.6635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.80559669
-Hartree energ DENC = -20158.38889315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15992040
PAW double counting = 18920.15758016 -18775.69171982
entropy T*S EENTRO = 0.05000882
eigenvalues EBANDS = -2133.84567936
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51148066 eV
energy without entropy = -383.56148948 energy(sigma->0) = -383.52815027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1206485E-02 (-0.6149777E-05)
number of electron 184.0000041 magnetization
augmentation part 6.1479155 magnetization
Broyden mixing:
rms(total) = 0.81783E-03 rms(broyden)= 0.81712E-03
rms(prec ) = 0.95709E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5895
7.9016 4.6069 2.5116 2.5116 1.7746 1.7746 1.0022 1.0022 1.1441 1.1441
1.0311 0.9052 0.9052 0.8580 0.8580 0.7069 0.7069 0.3698 0.3698 0.6476
0.6476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.80559669
-Hartree energ DENC = -20158.47318681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15763816
PAW double counting = 18920.26001033 -18775.79393189
entropy T*S EENTRO = 0.05003591
eigenvalues EBANDS = -2133.76055513
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51268714 eV
energy without entropy = -383.56272306 energy(sigma->0) = -383.52936578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.4020857E-03 (-0.1322794E-05)
number of electron 184.0000041 magnetization
augmentation part 6.1478811 magnetization
Broyden mixing:
rms(total) = 0.29188E-03 rms(broyden)= 0.28969E-03
rms(prec ) = 0.38387E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6454
8.3473 4.9930 2.6524 2.6524 1.8679 1.8679 1.3756 1.3756 1.0041 1.0041
1.0548 1.0548 0.9174 0.9174 0.8385 0.8385 0.7041 0.7041 0.3698 0.3698
0.6451 0.6451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.80559669
-Hartree energ DENC = -20158.52118840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15716355
PAW double counting = 18920.27767764 -18775.81180393
entropy T*S EENTRO = 0.04997493
eigenvalues EBANDS = -2133.71221530
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51308923 eV
energy without entropy = -383.56306416 energy(sigma->0) = -383.52974754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2760234E-03 (-0.1400230E-05)
number of electron 184.0000041 magnetization
augmentation part 6.1478984 magnetization
Broyden mixing:
rms(total) = 0.58811E-03 rms(broyden)= 0.58650E-03
rms(prec ) = 0.65418E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6368
8.4320 5.3153 2.7967 2.6069 1.9329 1.9329 1.2461 1.2461 1.0050 1.0050
1.1807 0.9034 0.9034 0.3698 0.3698 0.7064 0.7064 0.9959 0.9288 0.9288
0.8291 0.6523 0.6523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.80559669
-Hartree energ DENC = -20158.56260709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15699915
PAW double counting = 18919.84981565 -18775.38393758
entropy T*S EENTRO = 0.04993244
eigenvalues EBANDS = -2133.67087011
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51336525 eV
energy without entropy = -383.56329769 energy(sigma->0) = -383.53000940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5771868E-04 (-0.1804381E-06)
number of electron 184.0000041 magnetization
augmentation part 6.1478950 magnetization
Broyden mixing:
rms(total) = 0.22905E-03 rms(broyden)= 0.22841E-03
rms(prec ) = 0.26340E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6528
8.5278 5.4459 2.8427 2.8427 1.8283 1.6054 1.6054 1.5861 1.0126 1.0126
1.1997 1.1997 0.9158 0.9158 1.0269 1.0269 0.3698 0.3698 0.7055 0.7055
0.8099 0.8099 0.6508 0.6508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.80559669
-Hartree energ DENC = -20158.57150021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15705791
PAW double counting = 18919.88051739 -18775.41469147
entropy T*S EENTRO = 0.04996935
eigenvalues EBANDS = -2133.66207822
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51342297 eV
energy without entropy = -383.56339232 energy(sigma->0) = -383.53007942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.6817178E-04 (-0.2779941E-06)
number of electron 184.0000041 magnetization
augmentation part 6.1478862 magnetization
Broyden mixing:
rms(total) = 0.23590E-03 rms(broyden)= 0.23470E-03
rms(prec ) = 0.26557E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6732
8.5946 5.9072 3.2562 2.6204 2.1821 1.8895 1.8895 1.0105 1.0105 1.1574
1.1574 1.2671 0.9106 0.9106 1.0533 1.0533 0.3698 0.3698 0.7056 0.7056
0.8596 0.8251 0.8251 0.6493 0.6493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.80559669
-Hartree energ DENC = -20158.58289905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15703149
PAW double counting = 18919.73396333 -18775.26817676
entropy T*S EENTRO = 0.04999260
eigenvalues EBANDS = -2133.65070504
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51349114 eV
energy without entropy = -383.56348375 energy(sigma->0) = -383.53015534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2492838E-04 (-0.8336309E-07)
number of electron 184.0000041 magnetization
augmentation part 6.1478800 magnetization
Broyden mixing:
rms(total) = 0.20096E-03 rms(broyden)= 0.20085E-03
rms(prec ) = 0.22065E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6729
8.6383 6.0159 3.3388 2.5937 2.3437 1.9792 1.9792 1.1526 1.1526 1.0159
1.0159 0.9211 0.9211 1.1390 1.1390 1.0201 1.0201 1.0498 0.3698 0.3698
0.7055 0.7055 0.8047 0.8047 0.6495 0.6495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.80559669
-Hartree energ DENC = -20158.58521889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15699115
PAW double counting = 18919.74001402 -18775.27421783
entropy T*S EENTRO = 0.04998462
eigenvalues EBANDS = -2133.64837143
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51351607 eV
energy without entropy = -383.56350070 energy(sigma->0) = -383.53017761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1778292E-04 (-0.5137046E-07)
number of electron 184.0000041 magnetization
augmentation part 6.1478815 magnetization
Broyden mixing:
rms(total) = 0.14294E-03 rms(broyden)= 0.14280E-03
rms(prec ) = 0.15748E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7327
8.7448 6.6015 4.0595 2.5522 2.5522 2.0296 1.6689 1.6689 1.2790 1.2790
1.0113 1.0113 1.3103 0.9154 0.9154 1.0918 1.0918 0.3698 0.3698 0.7057
0.7057 0.9536 0.9536 0.8209 0.8209 0.6495 0.6495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.80559669
-Hartree energ DENC = -20158.58943976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15700095
PAW double counting = 18919.78090077 -18775.31508544
entropy T*S EENTRO = 0.04998184
eigenvalues EBANDS = -2133.64419451
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51353385 eV
energy without entropy = -383.56351569 energy(sigma->0) = -383.53019447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1652456E-04 (-0.7246520E-07)
number of electron 184.0000041 magnetization
augmentation part 6.1478912 magnetization
Broyden mixing:
rms(total) = 0.10437E-03 rms(broyden)= 0.10363E-03
rms(prec ) = 0.11246E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7142
8.8388 6.6290 4.2198 2.5507 2.4043 2.2417 1.8161 1.8161 1.2318 1.2318
1.2593 1.0116 1.0116 1.0855 1.0855 0.9149 0.9149 0.3698 0.3698 0.9551
0.9551 0.7057 0.7057 0.8017 0.8017 0.7714 0.6496 0.6496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.80559669
-Hartree energ DENC = -20158.59344323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15697359
PAW double counting = 18919.77285637 -18775.30701248
entropy T*S EENTRO = 0.04997378
eigenvalues EBANDS = -2133.64020070
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51355038 eV
energy without entropy = -383.56352415 energy(sigma->0) = -383.53020830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3342693E-05 (-0.2297749E-07)
number of electron 184.0000041 magnetization
augmentation part 6.1478912 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.80559669
-Hartree energ DENC = -20158.59486882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15697123
PAW double counting = 18919.76103091 -18775.29518367
entropy T*S EENTRO = 0.04997176
eigenvalues EBANDS = -2133.63877743
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51355372 eV
energy without entropy = -383.56352549 energy(sigma->0) = -383.53021098
--------------------------------------------------------------------------------------------------------
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 -57.5923 2 -57.4293 3 -57.9744 4 -57.6495 5 -57.5644
6 -58.0232 7 -93.0748 8 -93.5286 9 -93.0553 10 -92.7877
11 -92.7821 12 -93.1748 13 -93.5756 14 -93.1397 15 -92.8328
16 -92.7989 17 -79.3742 18 -79.7146 19 -80.4422 20 -80.2507
21 -79.4963 22 -79.8062 23 -80.5012 24 -80.3032 25 -71.9798
26 -72.2357 27 -72.2508 28 -71.9488 29 -72.1598 30 -72.3384
31 -41.7117 32 -41.6178 33 -43.4173 34 -41.2278 35 -41.1817
36 -41.2880 37 -41.7708 38 -41.8049 39 -41.7413 40 -44.7636
41 -44.6906 42 -39.7740 43 -39.7460 44 -39.7034 45 -39.7710
46 -39.7302 47 -39.8147 48 -42.9281 49 -42.9425 50 -42.9184
51 -42.9706 52 -41.7656 53 -41.6802 54 -43.5348 55 -41.3739
56 -41.3087 57 -41.4474 58 -41.8185 59 -41.8461 60 -41.7928
61 -44.8245 62 -44.7524 63 -39.9179 64 -39.8465 65 -39.8637
66 -39.8322 67 -39.7430 68 -39.7990 69 -42.9101 70 -42.9183
71 -43.0443 72 -43.0567
E-fermi : -5.1910 XC(G=0): -1.0389 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0680 2.00000
2 -25.0165 2.00000
3 -24.5219 2.00000
4 -24.4573 2.00000
5 -24.1498 2.00000
6 -24.0648 2.00000
7 -23.6408 2.00000
8 -23.5325 2.00000
9 -20.5229 2.00000
10 -20.5102 2.00000
11 -20.3355 2.00000
12 -20.3242 2.00000
13 -19.5595 2.00000
14 -19.5363 2.00000
15 -17.2939 2.00000
16 -17.2362 2.00000
17 -16.7987 2.00000
18 -16.7082 2.00000
19 -16.3930 2.00000
20 -16.2842 2.00000
21 -13.7155 2.00000
22 -13.5997 2.00000
23 -13.3734 2.00000
24 -13.2357 2.00000
25 -12.8117 2.00000
26 -12.7697 2.00000
27 -12.5711 2.00000
28 -12.5200 2.00000
29 -12.2666 2.00000
30 -12.1416 2.00000
31 -11.7021 2.00000
32 -11.6284 2.00000
33 -11.4503 2.00000
34 -11.3557 2.00000
35 -11.3119 2.00000
36 -11.3063 2.00000
37 -10.5625 2.00000
38 -10.5222 2.00000
39 -10.2434 2.00000
40 -10.1830 2.00000
41 -10.0063 2.00000
42 -9.9316 2.00000
43 -9.8522 2.00000
44 -9.7916 2.00000
45 -9.6586 2.00000
46 -9.6295 2.00000
47 -9.5593 2.00000
48 -9.4866 2.00000
49 -9.4579 2.00000
50 -9.3928 2.00000
51 -9.2721 2.00000
52 -9.1704 2.00000
53 -9.1593 2.00000
54 -9.0994 2.00000
55 -9.0865 2.00000
56 -8.9520 2.00000
57 -8.8010 2.00000
58 -8.7280 2.00000
59 -8.6488 2.00000
60 -8.6347 2.00000
61 -8.4755 2.00000
62 -8.4508 2.00000
63 -8.2244 2.00000
64 -8.1958 2.00000
65 -8.1064 2.00000
66 -8.0807 2.00000
67 -7.9343 2.00000
68 -7.9278 2.00000
69 -7.8586 2.00000
70 -7.7989 2.00000
71 -7.5342 2.00000
72 -7.4731 2.00000
73 -7.4306 2.00000
74 -7.3574 2.00000
75 -7.1969 2.00000
76 -7.1046 2.00000
77 -7.0792 2.00000
78 -7.0459 2.00000
79 -6.8752 2.00000
80 -6.8628 2.00000
81 -6.7663 2.00000
82 -6.7393 2.00000
83 -6.7047 2.00000
84 -6.5710 2.00000
85 -6.0984 2.00000
86 -6.0432 2.00000
87 -5.9600 2.00000
88 -5.9005 2.00001
89 -5.4007 2.05888
90 -5.3976 2.05638
91 -5.3492 1.97529
92 -5.3281 1.90944
93 -0.8344 -0.00000
94 -0.7703 -0.00000
95 -0.3727 -0.00000
96 -0.3470 -0.00000
97 -0.2078 -0.00000
98 -0.1095 -0.00000
99 -0.0657 -0.00000
100 -0.0441 -0.00000
101 0.1384 0.00000
102 0.2368 0.00000
103 0.2838 0.00000
104 0.3337 0.00000
105 0.3717 0.00000
106 0.4077 0.00000
107 0.5093 0.00000
108 0.5212 0.00000
109 0.5402 0.00000
110 0.5970 0.00000
111 0.6338 0.00000
112 0.6609 0.00000
113 0.6734 0.00000
114 0.6976 0.00000
115 0.7516 0.00000
116 0.7597 0.00000
117 0.7990 0.00000
118 0.8163 0.00000
119 0.8288 0.00000
120 0.8445 0.00000
121 0.9056 0.00000
122 0.9156 0.00000
123 0.9245 0.00000
124 1.0306 0.00000
125 1.0493 0.00000
126 1.0813 0.00000
127 1.0976 0.00000
128 1.1134 0.00000
129 1.1416 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.180 13.537 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.537 18.000 0.002 0.004 -0.001 -0.005 -0.014 0.005
0.001 0.002 -4.317 0.001 -0.003 8.447 -0.003 0.005
0.003 0.004 0.001 -4.314 0.001 -0.003 8.442 -0.002
-0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.435
-0.004 -0.005 8.447 -0.003 0.005 -18.664 0.005 -0.009
-0.010 -0.014 -0.003 8.442 -0.002 0.005 -18.655 0.003
0.003 0.005 0.005 -0.002 8.435 -0.009 0.003 -18.642
total augmentation occupancy for first ion, spin component: 1
7.251 -3.072 0.101 0.203 -0.037 0.015 0.032 -0.006
-3.072 1.329 -0.076 -0.160 0.035 -0.008 -0.018 0.004
0.101 -0.076 1.591 -0.001 -0.004 0.137 -0.003 0.006
0.203 -0.160 -0.001 1.587 0.001 -0.003 0.131 -0.002
-0.037 0.035 -0.004 0.001 1.599 0.006 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.006 0.012 -0.000 0.001
0.032 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.006 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 5065.79514 3577.81000 5158.18756 590.73309 -452.76817 1366.44223
Hartree 7063.45679 5705.65280 7389.48809 491.77138 -379.89606 1323.67052
E(xc) -723.82521 -724.04130 -723.86748 0.27775 -0.29856 -0.11005
Local -14121.15352-11272.38724-14514.68992 -1074.43173 811.01703 -2691.91128
n-local -65.32668 -63.04028 -64.61599 0.06645 -0.26580 -1.28216
augment 10.96916 10.21022 10.06977 -0.36627 1.46671 -0.05913
Kinetic 2746.06776 2741.97754 2721.47093 -7.79294 20.71155 3.22231
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.2538237 -11.0555147 -11.1943054 0.2577270 -0.0333024 -0.0275679
in kB -2.0034024 -1.9680994 -1.9928069 0.0458805 -0.0059285 -0.0049076
external PRESSURE = -1.9881029 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
-----------------------------------------------------------------------------------------------
0.935E+02 -.310E+02 -.107E+03 -.923E+02 0.296E+02 0.103E+03 -.112E+01 0.135E+01 0.328E+01 -.442E-04 0.557E-05 -.109E-04
0.521E+02 0.182E+03 0.274E+02 -.518E+02 -.179E+03 -.271E+02 -.320E+00 -.305E+01 -.261E+00 -.245E-05 -.509E-04 -.777E-04
0.150E+03 0.112E+03 0.248E+02 -.148E+03 -.109E+03 -.245E+02 -.165E+01 -.259E+01 -.251E+00 -.265E-04 0.238E-04 -.701E-05
-.123E+03 -.278E+02 -.104E+03 0.120E+03 0.280E+02 0.102E+03 0.267E+01 -.160E+00 0.259E+01 -.483E-04 -.578E-04 0.234E-04
0.883E+02 -.526E+02 -.857E+02 -.855E+02 0.521E+02 0.845E+02 -.284E+01 0.554E+00 0.123E+01 -.208E-04 -.235E-04 0.217E-04
0.562E+02 -.147E+03 -.631E+02 -.540E+02 0.146E+03 0.618E+02 -.223E+01 0.166E+01 0.125E+01 -.368E-05 -.108E-03 0.552E-04
0.786E+02 0.545E+02 -.188E+01 -.808E+02 -.564E+02 0.278E+00 0.219E+01 0.184E+01 0.160E+01 -.925E-04 -.324E-04 -.148E-03
0.112E+03 0.231E+02 -.217E+02 -.113E+03 -.259E+02 0.234E+02 0.158E+00 0.287E+01 -.162E+01 -.409E-04 0.376E-04 -.863E-05
-.316E+02 -.159E+03 0.260E+02 0.333E+02 0.162E+03 -.272E+02 -.164E+01 -.252E+01 0.122E+01 0.150E-03 0.377E-03 -.230E-03
-.611E+02 0.940E+02 0.732E+02 0.627E+02 -.950E+02 -.740E+02 -.163E+01 0.101E+01 0.861E+00 0.622E-03 0.387E-03 -.967E-04
0.900E+01 0.161E+03 -.741E+02 -.920E+01 -.164E+03 0.755E+02 0.189E+00 0.220E+01 -.138E+01 0.225E-03 -.360E-03 -.119E-03
-.238E+02 -.477E+02 -.466E+02 0.220E+02 0.505E+02 0.470E+02 0.175E+01 -.280E+01 -.383E+00 -.184E-05 -.332E-04 0.115E-03
-.370E+02 -.866E+02 -.563E+02 0.349E+02 0.862E+02 0.590E+02 0.200E+01 0.379E+00 -.264E+01 -.163E-04 -.746E-04 0.621E-05
-.201E+03 0.101E+03 0.502E+02 0.203E+03 -.103E+03 -.517E+02 -.197E+01 0.218E+01 0.148E+01 0.533E-04 0.587E-04 0.211E-03
0.599E+02 0.957E+02 0.862E+02 -.617E+02 -.961E+02 -.878E+02 0.184E+01 0.362E+00 0.159E+01 -.208E-03 0.311E-03 0.178E-03
0.831E+02 0.107E+03 -.978E+02 -.844E+02 -.107E+03 0.998E+02 0.136E+01 0.194E+00 -.188E+01 0.399E-03 0.150E-03 0.544E-03
-.934E+02 -.652E+02 0.260E+03 0.129E+03 0.626E+02 -.270E+03 -.360E+02 0.265E+01 0.104E+02 0.402E-04 -.703E-05 -.952E-04
0.662E+02 -.554E+02 -.104E+03 -.730E+02 0.524E+02 0.121E+03 0.687E+01 0.299E+01 -.176E+02 -.818E-04 0.118E-03 -.293E-03
0.581E+02 -.111E+03 0.243E+03 -.243E+02 0.102E+03 -.241E+03 -.338E+02 0.879E+01 -.163E+01 0.394E-04 -.511E-04 -.320E-04
0.227E+03 -.228E+03 -.518E+02 -.211E+03 0.261E+03 0.433E+02 -.159E+02 -.332E+02 0.851E+01 -.846E-05 0.214E-04 0.667E-04
-.202E+02 0.264E+02 0.288E+03 0.507E+01 -.553E+02 -.307E+03 0.151E+02 0.289E+02 0.186E+02 0.352E-04 0.577E-04 0.431E-04
-.193E+03 0.454E+02 -.830E+02 0.198E+03 -.436E+02 0.978E+02 -.535E+01 -.185E+01 -.148E+02 0.198E-04 -.567E-04 0.211E-03
-.795E+02 -.116E+03 0.249E+03 0.689E+02 0.828E+02 -.254E+03 0.106E+02 0.328E+02 0.560E+01 -.119E-04 -.134E-03 -.611E-04
-.303E+03 -.170E+03 -.282E+02 0.330E+03 0.156E+03 0.476E+01 -.263E+02 0.139E+02 0.234E+02 -.781E-04 -.158E-03 0.128E-04
-.182E+02 0.484E+02 -.594E+01 0.181E+02 -.500E+02 0.629E+01 0.111E+00 0.160E+01 -.344E+00 0.509E-03 0.163E-03 -.352E-03
0.900E+02 0.407E+02 -.200E+03 -.889E+02 -.560E+02 0.203E+03 -.115E+01 0.153E+02 -.307E+01 0.745E-04 0.175E-03 0.510E-04
-.130E+02 -.120E+03 0.601E+02 -.767E+00 0.121E+03 -.648E+02 0.138E+02 -.153E+00 0.465E+01 0.270E-04 0.210E-03 -.127E-03
-.286E+02 0.124E+03 0.418E+00 0.276E+02 -.124E+03 -.378E-01 0.106E+01 0.633E+00 -.406E+00 0.443E-04 0.178E-03 0.486E-03
-.602E+02 0.766E+02 -.208E+03 0.468E+02 -.819E+02 0.214E+03 0.134E+02 0.531E+01 -.608E+01 -.112E-03 -.399E-05 0.177E-03
-.679E+02 0.180E+03 0.985E+02 0.541E+02 -.181E+03 -.104E+03 0.138E+02 0.117E+01 0.591E+01 0.837E-04 0.125E-03 0.171E-03
0.427E+02 0.278E+02 -.719E+02 -.444E+02 -.305E+02 0.761E+02 0.162E+01 0.270E+01 -.421E+01 -.239E-04 0.182E-05 0.144E-04
0.786E+01 -.737E+02 -.428E+02 -.672E+01 0.786E+02 0.446E+02 -.114E+01 -.485E+01 -.178E+01 -.127E-04 0.134E-04 0.763E-05
0.442E+02 -.463E+02 0.773E+02 -.503E+02 0.496E+02 -.812E+02 0.614E+01 -.335E+01 0.395E+01 0.379E-05 -.257E-05 -.132E-04
0.253E+02 0.631E+02 -.495E+02 -.260E+02 -.654E+02 0.543E+02 0.717E+00 0.230E+01 -.482E+01 -.448E-05 -.189E-04 -.185E-04
-.375E+02 0.598E+02 0.336E+02 0.422E+02 -.617E+02 -.356E+02 -.465E+01 0.190E+01 0.196E+01 0.341E-05 -.209E-04 -.197E-04
0.482E+02 0.582E+02 0.410E+02 -.521E+02 -.599E+02 -.443E+02 0.386E+01 0.172E+01 0.327E+01 0.770E-05 -.129E-04 -.131E-04
0.707E+02 0.143E+02 0.468E+02 -.746E+02 -.138E+02 -.505E+02 0.388E+01 -.550E+00 0.367E+01 -.872E-05 0.425E-05 -.761E-05
0.555E+02 0.406E+02 -.475E+02 -.578E+02 -.424E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 -.104E-04 0.622E-05 0.107E-04
0.188E+01 0.677E+02 0.277E+02 0.137E+01 -.716E+02 -.294E+02 -.325E+01 0.393E+01 0.175E+01 -.248E-05 0.250E-05 -.667E-05
0.632E+02 -.602E+02 0.931E+02 -.678E+02 0.643E+02 -.988E+02 0.458E+01 -.402E+01 0.565E+01 0.129E-04 -.178E-04 0.404E-05
0.112E+03 0.262E+00 -.449E+02 -.119E+03 -.213E+01 0.482E+02 0.736E+01 0.186E+01 -.336E+01 0.234E-04 0.864E-05 0.355E-05
-.141E+02 -.343E+02 0.481E+02 0.152E+02 0.351E+02 -.510E+02 -.102E+01 -.866E+00 0.287E+01 0.547E-04 0.343E-04 -.168E-04
0.638E+01 -.625E+02 -.270E+02 -.644E+01 0.650E+02 0.289E+02 0.610E-01 -.245E+01 -.190E+01 0.421E-04 0.566E-04 -.216E-04
-.169E+02 0.409E+02 -.861E+01 0.184E+02 -.431E+02 0.102E+02 -.149E+01 0.214E+01 -.160E+01 0.479E-04 0.440E-04 -.267E-04
-.895E+01 0.225E+02 0.551E+02 0.906E+01 -.232E+02 -.581E+02 -.115E+00 0.728E+00 0.299E+01 0.561E-04 0.444E-04 0.233E-04
0.246E+02 0.596E+02 -.146E+01 -.266E+02 -.616E+02 0.212E+00 0.195E+01 0.205E+01 0.125E+01 -.540E-06 -.774E-04 -.523E-04
-.187E+02 0.434E+02 -.308E+02 0.212E+02 -.449E+02 0.320E+02 -.247E+01 0.146E+01 -.124E+01 0.934E-04 -.460E-04 -.843E-05
0.849E+02 -.193E+02 -.259E+02 -.916E+02 0.215E+02 0.248E+02 0.674E+01 -.225E+01 0.111E+01 -.207E-03 0.878E-04 -.175E-04
-.197E+02 -.433E+02 -.780E+02 0.230E+02 0.475E+02 0.827E+02 -.337E+01 -.421E+01 -.473E+01 0.121E-03 0.152E-03 0.154E-03
-.452E+02 -.386E+02 0.668E+02 0.500E+02 0.408E+02 -.718E+02 -.478E+01 -.216E+01 0.493E+01 -.162E-03 -.607E-04 0.165E-03
-.577E+01 -.538E+02 -.598E+02 0.694E+01 0.570E+02 0.662E+02 -.117E+01 -.321E+01 -.634E+01 -.163E-04 -.929E-04 -.231E-03
-.194E+02 -.999E+01 -.855E+02 0.189E+02 0.101E+02 0.908E+02 0.546E+00 -.102E+00 -.523E+01 -.123E-04 -.123E-04 0.125E-04
-.926E+02 0.163E+02 -.782E+01 0.975E+02 -.181E+02 0.697E+01 -.490E+01 0.182E+01 0.843E+00 -.141E-04 -.156E-04 0.198E-05
-.348E+02 -.622E+02 0.741E+02 0.378E+02 0.691E+02 -.770E+02 -.296E+01 -.689E+01 0.289E+01 0.262E-04 0.563E-04 -.224E-04
0.163E+02 -.333E+01 -.799E+02 -.163E+02 0.234E+01 0.853E+02 0.303E-01 0.996E+00 -.529E+01 0.392E-05 -.907E-05 0.135E-04
0.465E+02 0.254E+02 0.764E+01 -.498E+02 -.290E+02 -.997E+01 0.326E+01 0.364E+01 0.233E+01 -.168E-04 0.388E-05 -.752E-05
0.424E+02 -.632E+02 -.925E+01 -.446E+02 0.680E+02 0.847E+01 0.214E+01 -.482E+01 0.781E+00 -.854E-05 -.148E-04 0.269E-05
0.115E+02 -.815E+02 0.139E+02 -.117E+02 0.865E+02 -.161E+02 0.169E+00 -.493E+01 0.214E+01 -.131E-05 -.427E-04 0.177E-04
0.474E+01 -.349E+02 -.734E+02 -.451E+01 0.355E+02 0.787E+02 -.228E+00 -.554E+00 -.532E+01 -.362E-05 -.243E-04 0.147E-04
0.626E+02 -.139E+02 -.366E+00 -.673E+02 0.116E+02 -.735E+00 0.474E+01 0.232E+01 0.110E+01 0.941E-05 -.211E-04 0.138E-04
-.347E+02 -.887E+02 0.866E+02 0.368E+02 0.950E+02 -.916E+02 -.203E+01 -.628E+01 0.504E+01 -.583E-05 -.363E-04 -.706E-05
-.368E+02 -.901E+02 -.711E+02 0.372E+02 0.962E+02 0.769E+02 -.357E+00 -.606E+01 -.570E+01 -.130E-04 -.437E-04 -.174E-05
-.453E+02 0.148E+02 0.510E+02 0.460E+02 -.150E+02 -.539E+02 -.723E+00 0.158E+00 0.298E+01 0.206E-04 0.273E-04 0.178E-04
-.702E+02 0.254E+02 -.191E+02 0.726E+02 -.263E+02 0.208E+02 -.243E+01 0.842E+00 -.170E+01 -.186E-04 0.225E-05 0.476E-04
0.384E+02 0.423E+02 -.569E+00 -.410E+02 -.437E+02 0.156E+01 0.263E+01 0.134E+01 -.984E+00 -.394E-04 0.263E-04 0.394E-04
0.819E+01 0.478E+00 0.514E+02 -.873E+01 0.131E+01 -.539E+02 0.537E+00 -.179E+01 0.249E+01 -.245E-04 0.580E-04 0.599E-05
0.395E+02 -.359E+01 -.263E+02 -.418E+02 0.559E+01 0.265E+02 0.231E+01 -.201E+01 -.198E+00 0.725E-04 -.704E-05 0.457E-04
0.196E+02 0.561E+02 -.246E+02 -.207E+02 -.589E+02 0.250E+02 0.110E+01 0.285E+01 -.393E+00 0.525E-04 0.671E-04 0.367E-04
-.272E+02 -.581E+02 -.545E+02 0.286E+02 0.649E+02 0.562E+02 -.133E+01 -.686E+01 -.166E+01 -.618E-04 -.297E-03 -.726E-04
-.749E+02 0.569E+02 -.445E+02 0.805E+02 -.611E+02 0.459E+02 -.567E+01 0.413E+01 -.147E+01 -.255E-03 0.194E-03 -.701E-04
-.695E+02 0.113E+02 0.646E+02 0.746E+02 -.978E+01 -.694E+02 -.515E+01 -.153E+01 0.478E+01 0.141E-03 0.630E-04 -.887E-04
-.344E+02 0.828E+02 -.331E+02 0.363E+02 -.881E+02 0.374E+02 -.194E+01 0.539E+01 -.431E+01 0.569E-04 -.100E-03 0.132E-03
-----------------------------------------------------------------------------------------------
0.396E+02 -.586E+02 -.319E+02 0.405E-12 -.114E-12 0.163E-12 -.396E+02 0.586E+02 0.319E+02 0.145E-02 0.123E-02 0.778E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.07437 10.58437 4.58488 0.016616 -0.007695 -0.013960
7.63441 7.98094 3.85227 0.001485 -0.015348 0.003889
3.72806 9.15956 3.10385 -0.002156 -0.009714 -0.001699
19.73027 12.73277 7.60502 0.000480 0.017580 0.009962
16.83212 11.57850 7.62324 0.006937 0.000915 -0.010580
18.23247 15.47529 7.60348 -0.005898 -0.009485 -0.001962
7.69198 9.84406 3.95789 0.029995 0.005163 -0.003558
4.67431 10.75327 3.36919 0.001840 -0.000774 0.021452
10.43748 10.82908 5.09772 -0.005756 -0.050935 0.018404
13.11320 9.53810 5.11062 -0.009870 0.014305 0.001147
10.86879 8.48549 6.96432 -0.007122 0.018168 -0.003860
18.54541 11.45671 6.88688 0.008730 -0.020905 -0.001497
19.66016 14.46573 6.93201 -0.042618 -0.008437 -0.005441
19.45570 8.40409 6.83290 0.002046 -0.002083 0.001627
17.50762 6.37562 5.77702 0.022114 0.018267 -0.018894
17.35528 7.29339 8.70023 -0.010213 -0.006674 0.045516
8.07089 10.50651 2.49088 -0.006820 -0.004791 -0.005046
8.89381 10.24787 5.02116 -0.014644 -0.002169 -0.011348
5.40980 11.26879 1.95534 -0.003243 0.000549 -0.010187
3.61481 11.97595 3.77467 -0.013985 0.001882 0.008114
18.47878 11.62124 5.24172 -0.002093 -0.002482 0.011132
19.13827 9.96140 7.25179 -0.001232 0.012344 -0.000467
19.53377 14.25002 5.27478 0.011626 -0.001668 0.002149
21.08606 15.29401 7.16723 0.035712 0.007761 -0.012597
11.48045 9.57059 5.72287 -0.013610 -0.001863 0.011154
9.99394 9.24134 8.24556 0.006180 0.001889 0.006004
13.77201 11.13223 5.20380 0.018047 0.009624 -0.022154
18.09476 7.36004 7.10468 0.015167 0.005652 -0.025463
18.41066 7.66843 10.00636 -0.003800 0.008795 -0.006859
18.55929 5.12216 5.21709 -0.007263 -0.006047 0.011427
5.72701 10.01139 5.46146 -0.007838 -0.000565 0.008310
6.31094 11.60055 4.94706 -0.001410 0.008628 -0.000051
7.30530 10.90867 2.02898 0.003270 -0.001603 -0.000106
7.47978 7.52041 4.83931 -0.003845 -0.004242 0.010365
8.58577 7.59925 3.45117 -0.001587 0.004430 -0.000443
6.83125 7.63847 3.18247 -0.008525 -0.001142 -0.007192
2.93255 9.28344 2.35294 0.000171 0.000620 0.001330
3.26202 8.80454 4.03680 0.000280 0.006042 -0.004819
4.40037 8.36325 2.74964 -0.007082 0.001205 0.000958
4.85476 11.73195 1.30818 -0.000768 0.002420 -0.002768
2.76264 11.72903 4.16515 0.012991 -0.001781 -0.004364
10.92850 11.22736 3.75140 0.014180 0.014933 -0.031499
10.40315 12.00390 6.01353 -0.001958 0.024122 0.016682
13.83220 8.49049 5.89843 0.009863 -0.021425 0.009841
13.17567 9.19233 3.65933 0.001152 -0.004628 -0.011570
9.92382 7.50286 6.36094 0.001549 -0.003028 -0.005449
12.05213 7.80062 7.55417 0.006123 -0.003325 -0.000224
9.04558 9.57159 8.08213 -0.007339 -0.006007 -0.009145
10.47343 9.84988 8.90570 -0.000854 -0.003607 -0.004337
14.45766 11.43204 4.51398 -0.001578 -0.007093 -0.005954
13.94815 11.57665 6.10137 0.000926 0.005061 0.029134
19.60710 12.76367 8.70148 0.000872 0.002738 -0.004252
20.75243 12.35809 7.41860 0.006320 -0.000280 -0.005585
18.84662 12.46893 4.91414 0.001390 0.000601 -0.000450
16.83634 11.37991 8.70507 -0.004595 -0.000830 0.014606
16.17001 10.84000 7.14612 -0.004720 -0.007411 0.002231
16.39921 12.57736 7.45998 -0.006514 0.005950 0.000832
18.20951 16.48362 7.16225 0.000217 0.004193 0.001321
18.29390 15.58533 8.69789 0.001997 0.002692 -0.008470
17.27032 14.99179 7.37555 0.004029 0.005369 0.003224
19.77223 14.99878 4.70565 0.003878 0.000066 -0.001027
21.09870 15.99388 7.83668 -0.002522 0.018405 0.017408
19.80142 8.30230 5.38120 -0.001503 0.001332 0.009322
20.63133 7.99551 7.65506 -0.004121 0.000494 -0.001105
16.25532 5.73611 6.26919 -0.016470 -0.004286 0.007296
17.26345 7.23273 4.58257 -0.000538 -0.002594 0.007805
16.23841 8.28098 8.79465 0.002519 -0.011587 0.000162
16.83921 5.90403 8.87699 0.007153 0.007368 -0.004419
18.60852 8.64093 10.22962 -0.005547 -0.015182 -0.006802
19.22204 7.08697 10.20273 -0.006658 0.005265 -0.001111
19.29739 5.34311 4.55278 -0.003458 0.001687 -0.004068
18.84530 4.36584 5.83538 -0.006098 0.005172 -0.012018
-----------------------------------------------------------------------------------
total drift: 0.000891 -0.009825 -0.003431
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5135537208 eV
energy without entropy= -383.5635254857 energy(sigma->0) = -383.53021098
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.492 0.013 2.177
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.672 1.493 0.013 2.178
5 0.672 1.505 0.017 2.194
6 0.671 1.504 0.017 2.192
7 0.667 0.959 0.333 1.959
8 0.672 0.958 0.318 1.948
9 0.678 0.962 0.266 1.905
10 0.679 0.984 0.239 1.901
11 0.679 0.981 0.235 1.895
12 0.666 0.960 0.335 1.960
13 0.672 0.959 0.318 1.950
14 0.673 0.966 0.274 1.913
15 0.679 0.981 0.236 1.896
16 0.679 0.979 0.237 1.895
17 1.244 2.949 0.010 4.204
18 1.236 2.970 0.005 4.211
19 1.242 2.954 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.949 0.010 4.203
22 1.234 2.977 0.005 4.216
23 1.242 2.953 0.010 4.204
24 1.245 2.945 0.010 4.200
25 0.974 2.193 0.006 3.173
26 0.964 2.234 0.014 3.211
27 0.964 2.235 0.014 3.213
28 0.975 2.195 0.006 3.176
29 0.961 2.240 0.014 3.215
30 0.964 2.232 0.014 3.210
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.154
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.152 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.160 0.004 0.000 0.164
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.152
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.77 3.03 91.90
total amount of memory used by VASP MPI-rank0 563000. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7968. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 731.256
User time (sec): 657.018
System time (sec): 74.238
Elapsed time (sec): 732.353
Maximum memory used (kb): 1304688.
Average memory used (kb): N/A
Minor page faults: 418441
Major page faults: 0
Voluntary context switches: 12508