./iterations/neb0_image01_iter12_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 00:45:23
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 35 1.10 36 1.10 7 1.87
3 0.124 0.458 0.207- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.658 0.637 0.507- 52 1.10 53 1.10 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- 66 1.49 65 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)
0.202497080 0.529197120 0.305653140
0.254481270 0.399023830 0.256818600
0.124272890 0.457967930 0.206921740
0.657677760 0.636647120 0.507020780
0.561079800 0.578930740 0.508174850
0.607743670 0.773742400 0.506890730
0.256429960 0.492207200 0.263844220
0.155809560 0.537675320 0.224659700
0.347908130 0.541402390 0.339874660
0.437098640 0.476927650 0.340702730
0.362278290 0.424289350 0.464298280
0.618186920 0.572807960 0.459116370
0.655314460 0.723275860 0.462141180
0.648516960 0.420192690 0.455510070
0.583603300 0.318791800 0.385104460
0.578507110 0.364673770 0.580084610
0.269046110 0.525354540 0.166066730
0.296432630 0.512419410 0.334769640
0.180320790 0.563455800 0.130366440
0.120480930 0.598821600 0.251607030
0.615947020 0.581067370 0.349453960
0.637917550 0.498066740 0.483422230
0.651082920 0.712514200 0.351674970
0.702914600 0.764679920 0.477817300
0.382663870 0.478509310 0.381531900
0.333136910 0.462085510 0.549713110
0.459069750 0.556642380 0.346902820
0.603166590 0.367997340 0.473608120
0.613693930 0.383428850 0.667069810
0.618647100 0.256102690 0.347814840
0.190895820 0.500571300 0.364133260
0.210351120 0.580025360 0.329829640
0.243504950 0.545423150 0.135290820
0.249323970 0.376037140 0.322655520
0.286196120 0.379990710 0.230055460
0.227703670 0.381917850 0.212136090
0.097754320 0.464156600 0.156867120
0.108739370 0.440221170 0.269106870
0.146680030 0.418165580 0.183305400
0.161827480 0.586599960 0.087189130
0.092089320 0.586461630 0.277662820
0.364292980 0.561376170 0.250022360
0.346769470 0.600233190 0.400940810
0.461087250 0.424512340 0.393263200
0.439190750 0.459616800 0.243918310
0.330787060 0.375132520 0.424059680
0.401735620 0.390037330 0.503621630
0.301518850 0.478576900 0.538798610
0.349134790 0.492491240 0.593730450
0.481924910 0.571599040 0.300880550
0.464917950 0.578824130 0.406799840
0.653560720 0.638181750 0.580098130
0.691748740 0.617870220 0.494569090
0.628221450 0.623440290 0.327624320
0.561231030 0.568983320 0.580326290
0.539002160 0.541993850 0.476388600
0.546648550 0.628886690 0.497324470
0.606987380 0.824177390 0.477492360
0.609800330 0.779261160 0.579836440
0.575679610 0.749580260 0.491697110
0.659065440 0.749929470 0.313727880
0.703289280 0.799696930 0.522460610
0.660047230 0.415114060 0.358753100
0.687698510 0.399781430 0.510309540
0.541837000 0.286783190 0.417961910
0.575450090 0.361634400 0.305511700
0.541296720 0.414054140 0.586298760
0.561303330 0.295236030 0.591798280
0.620285540 0.432035630 0.681983850
0.640726370 0.354345650 0.680165220
0.643256190 0.267149610 0.303539350
0.628189890 0.218298560 0.389038550
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)
0.20249708 0.52919712 0.30565314
0.25448127 0.39902383 0.25681860
0.12427289 0.45796793 0.20692174
0.65767776 0.63664712 0.50702078
0.56107980 0.57893074 0.50817485
0.60774367 0.77374240 0.50689073
0.25642996 0.49220720 0.26384422
0.15580956 0.53767532 0.22465970
0.34790813 0.54140239 0.33987466
0.43709864 0.47692765 0.34070273
0.36227829 0.42428935 0.46429828
0.61818692 0.57280796 0.45911637
0.65531446 0.72327586 0.46214118
0.64851696 0.42019269 0.45551007
0.58360330 0.31879180 0.38510446
0.57850711 0.36467377 0.58008461
0.26904611 0.52535454 0.16606673
0.29643263 0.51241941 0.33476964
0.18032079 0.56345580 0.13036644
0.12048093 0.59882160 0.25160703
0.61594702 0.58106737 0.34945396
0.63791755 0.49806674 0.48342223
0.65108292 0.71251420 0.35167497
0.70291460 0.76467992 0.47781730
0.38266387 0.47850931 0.38153190
0.33313691 0.46208551 0.54971311
0.45906975 0.55664238 0.34690282
0.60316659 0.36799734 0.47360812
0.61369393 0.38342885 0.66706981
0.61864710 0.25610269 0.34781484
0.19089582 0.50057130 0.36413326
0.21035112 0.58002536 0.32982964
0.24350495 0.54542315 0.13529082
0.24932397 0.37603714 0.32265552
0.28619612 0.37999071 0.23005546
0.22770367 0.38191785 0.21213609
0.09775432 0.46415660 0.15686712
0.10873937 0.44022117 0.26910687
0.14668003 0.41816558 0.18330540
0.16182748 0.58659996 0.08718913
0.09208932 0.58646163 0.27766282
0.36429298 0.56137617 0.25002236
0.34676947 0.60023319 0.40094081
0.46108725 0.42451234 0.39326320
0.43919075 0.45961680 0.24391831
0.33078706 0.37513252 0.42405968
0.40173562 0.39003733 0.50362163
0.30151885 0.47857690 0.53879861
0.34913479 0.49249124 0.59373045
0.48192491 0.57159904 0.30088055
0.46491795 0.57882413 0.40679984
0.65356072 0.63818175 0.58009813
0.69174874 0.61787022 0.49456909
0.62822145 0.62344029 0.32762432
0.56123103 0.56898332 0.58032629
0.53900216 0.54199385 0.47638860
0.54664855 0.62888669 0.49732447
0.60698738 0.82417739 0.47749236
0.60980033 0.77926116 0.57983644
0.57567961 0.74958026 0.49169711
0.65906544 0.74992947 0.31372788
0.70328928 0.79969693 0.52246061
0.66004723 0.41511406 0.35875310
0.68769851 0.39978143 0.51030954
0.54183700 0.28678319 0.41796191
0.57545009 0.36163440 0.30551170
0.54129672 0.41405414 0.58629876
0.56130333 0.29523603 0.59179828
0.62028554 0.43203563 0.68198385
0.64072637 0.35434565 0.68016522
0.64325619 0.26714961 0.30353935
0.62818989 0.21829856 0.38903855
position of ions in cartesian coordinates (Angst):
6.07491240 10.58394240 4.58479710
7.63443810 7.98047660 3.85227900
3.72818670 9.15935860 3.10382610
19.73033280 12.73294240 7.60531170
16.83239400 11.57861480 7.62262275
18.23231010 15.47484800 7.60336095
7.69289880 9.84414400 3.95766330
4.67428680 10.75350640 3.36989550
10.43724390 10.82804780 5.09811990
13.11295920 9.53855300 5.11054095
10.86834870 8.48578700 6.96447420
18.54560760 11.45615920 6.88674555
19.65943380 14.46551720 6.93211770
19.45550880 8.40385380 6.83265105
17.50809900 6.37583600 5.77656690
17.35521330 7.29347540 8.70126915
8.07138330 10.50709080 2.49100095
8.89297890 10.24838820 5.02154460
5.40962370 11.26911600 1.95549660
3.61442790 11.97643200 3.77410545
18.47841060 11.62134740 5.24180940
19.13752650 9.96133480 7.25133345
19.53248760 14.25028400 5.27512455
21.08743800 15.29359840 7.16725950
11.47991610 9.57018620 5.72297850
9.99410730 9.24171020 8.24569665
13.77209250 11.13284760 5.20354230
18.09499770 7.35994680 7.10412180
18.41081790 7.66857700 10.00604715
18.55941300 5.12205380 5.21722260
5.72687460 10.01142600 5.46199890
6.31053360 11.60050720 4.94744460
7.30514850 10.90846300 2.02936230
7.47971910 7.52074280 4.83983280
8.58588360 7.59981420 3.45083190
6.83111010 7.63835700 3.18204135
2.93262960 9.28313200 2.35300680
3.26218110 8.80442340 4.03660305
4.40040090 8.36331160 2.74958100
4.85482440 11.73199920 1.30783695
2.76267960 11.72923260 4.16494230
10.92878940 11.22752340 3.75033540
10.40308410 12.00466380 6.01411215
13.83261750 8.49024680 5.89894800
13.17572250 9.19233600 3.65877465
9.92361180 7.50265040 6.36089520
12.05206860 7.80074660 7.55432445
9.04556550 9.57153800 8.08197915
10.47404370 9.84982480 8.90595675
14.45774730 11.43198080 4.51320825
13.94753850 11.57648260 6.10199760
19.60682160 12.76363500 8.70147195
20.75246220 12.35740440 7.41853635
18.84664350 12.46880580 4.91436480
16.83693090 11.37966640 8.70489435
16.17006480 10.83987700 7.14582900
16.39945650 12.57773380 7.45986705
18.20962140 16.48354780 7.16238540
18.29400990 15.58522320 8.69754660
17.27038830 14.99160520 7.37545665
19.77196320 14.99858940 4.70591820
21.09867840 15.99393860 7.83690915
19.80141690 8.30228120 5.38129650
20.63095530 7.99562860 7.65464310
16.25511000 5.73566380 6.26942865
17.26350270 7.23268800 4.58267550
16.23890160 8.28108280 8.79448140
16.83909990 5.90472060 8.87697420
18.60856620 8.64071260 10.22975775
19.22179110 7.08691300 10.20247830
19.29768570 5.34299220 4.55309025
18.84569670 4.36597120 5.83557825
--------------------------------------------------------------------------------------------------------
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 562999. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7967. 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 2376
Maximum index for augmentation-charges 1420 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1447260E+04 (-0.4419392E+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 = 13801.58785767
-Hartree energ DENC = -19320.20825041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.72670088
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02407154
eigenvalues EBANDS = -1103.72047859
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1447.25985326 eV
energy without entropy = 1447.23578173 energy(sigma->0) = 1447.25182942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1223091E+04 (-0.1145930E+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 = 13801.58785767
-Hartree energ DENC = -19320.20825041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.72670088
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03582242
eigenvalues EBANDS = -2326.82306126
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.16902148 eV
energy without entropy = 224.13319906 energy(sigma->0) = 224.15708067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5872589E+03 (-0.5838251E+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 = 13801.58785767
-Hartree energ DENC = -19320.20825041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.72670088
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03461879
eigenvalues EBANDS = -2914.08075366
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.08987455 eV
energy without entropy = -363.12449334 energy(sigma->0) = -363.10141414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7043055E+02 (-0.7015493E+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 = 13801.58785767
-Hartree energ DENC = -19320.20825041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.72670088
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03919705
eigenvalues EBANDS = -2984.51588319
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.52042582 eV
energy without entropy = -433.55962286 energy(sigma->0) = -433.53349150
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1572076E+01 (-0.1569581E+01)
number of electron 184.0000063 magnetization
augmentation part 8.2864735 magnetization
Broyden mixing:
rms(total) = 0.42611E+01 rms(broyden)= 0.42587E+01
rms(prec ) = 0.44213E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.58785767
-Hartree energ DENC = -19320.20825041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.72670088
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03941264
eigenvalues EBANDS = -2986.08817484
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.09250188 eV
energy without entropy = -435.13191452 energy(sigma->0) = -435.10563943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4598969E+02 (-0.1480714E+02)
number of electron 184.0000047 magnetization
augmentation part 6.3924771 magnetization
Broyden mixing:
rms(total) = 0.20801E+01 rms(broyden)= 0.20793E+01
rms(prec ) = 0.21186E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1508
1.1508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.58785767
-Hartree energ DENC = -19749.04972335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.04225199
PAW double counting = 10122.05074928 -9976.55985224
entropy T*S EENTRO = 0.04820075
eigenvalues EBANDS = -2531.46400582
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.10281612 eV
energy without entropy = -389.15101687 energy(sigma->0) = -389.11888303
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3473934E+01 (-0.1352355E+01)
number of electron 184.0000044 magnetization
augmentation part 6.0998352 magnetization
Broyden mixing:
rms(total) = 0.10402E+01 rms(broyden)= 0.10400E+01
rms(prec ) = 0.10654E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2882
1.2882 1.2882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.58785767
-Hartree energ DENC = -19891.89824120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.26364475
PAW double counting = 15016.17024541 -14871.39997658
entropy T*S EENTRO = 0.02824449
eigenvalues EBANDS = -2392.62236223
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.62888209 eV
energy without entropy = -385.65712658 energy(sigma->0) = -385.63829692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1477676E+01 (-0.2102593E+00)
number of electron 184.0000045 magnetization
augmentation part 6.1965819 magnetization
Broyden mixing:
rms(total) = 0.43260E+00 rms(broyden)= 0.43252E+00
rms(prec ) = 0.45219E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4749
2.2742 1.0753 1.0753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.58785767
-Hartree energ DENC = -19965.02750564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.25283193
PAW double counting = 17232.46006987 -17087.89962110
entropy T*S EENTRO = 0.04057252
eigenvalues EBANDS = -2321.80711714
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.15120630 eV
energy without entropy = -384.19177882 energy(sigma->0) = -384.16473047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5427589E+00 (-0.1708726E+00)
number of electron 184.0000045 magnetization
augmentation part 6.1676953 magnetization
Broyden mixing:
rms(total) = 0.13800E+00 rms(broyden)= 0.13783E+00
rms(prec ) = 0.15673E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3060
2.2895 1.0822 0.9261 0.9261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.58785767
-Hartree energ DENC = -20047.90125305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.46339266
PAW double counting = 18918.66093831 -18774.41002271
entropy T*S EENTRO = 0.02488823
eigenvalues EBANDS = -2242.27595415
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60844744 eV
energy without entropy = -383.63333568 energy(sigma->0) = -383.61674352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.6574142E-01 (-0.3383356E-01)
number of electron 184.0000045 magnetization
augmentation part 6.1600544 magnetization
Broyden mixing:
rms(total) = 0.10528E+00 rms(broyden)= 0.10509E+00
rms(prec ) = 0.12214E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1875
2.3096 1.0887 1.0310 0.7542 0.7542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.58785767
-Hartree energ DENC = -20063.98810053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.87735189
PAW double counting = 18976.91184849 -18832.62986090
entropy T*S EENTRO = 0.03286829
eigenvalues EBANDS = -2226.57637652
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54270603 eV
energy without entropy = -383.57557431 energy(sigma->0) = -383.55366212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.2570951E-01 (-0.2412456E-01)
number of electron 184.0000045 magnetization
augmentation part 6.1554621 magnetization
Broyden mixing:
rms(total) = 0.98806E-01 rms(broyden)= 0.98608E-01
rms(prec ) = 0.11636E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1745
2.2488 1.3232 1.0926 1.0926 0.9117 0.3780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.58785767
-Hartree energ DENC = -20073.01304575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.08679791
PAW double counting = 19001.77988961 -18857.47432424
entropy T*S EENTRO = 0.04069896
eigenvalues EBANDS = -2217.76657626
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51699652 eV
energy without entropy = -383.55769548 energy(sigma->0) = -383.53056284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2412940E-01 (-0.2429587E-01)
number of electron 184.0000045 magnetization
augmentation part 6.1589369 magnetization
Broyden mixing:
rms(total) = 0.88414E-01 rms(broyden)= 0.88146E-01
rms(prec ) = 0.10185E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1273
2.0803 1.8625 1.0625 1.0625 0.7464 0.7464 0.3307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.58785767
-Hartree energ DENC = -20087.62967451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.31175592
PAW double counting = 18984.32992920 -18839.96654318
entropy T*S EENTRO = 0.04510456
eigenvalues EBANDS = -2203.41300236
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49286711 eV
energy without entropy = -383.53797167 energy(sigma->0) = -383.50790197
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1492690E-01 (-0.1726850E-01)
number of electron 184.0000045 magnetization
augmentation part 6.1541114 magnetization
Broyden mixing:
rms(total) = 0.72850E-01 rms(broyden)= 0.72573E-01
rms(prec ) = 0.85801E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1076
2.1353 2.1353 1.0959 1.0959 0.7680 0.7680 0.4312 0.4312
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.58785767
-Hartree energ DENC = -20097.66883281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.49749206
PAW double counting = 18975.56725657 -18831.18018599
entropy T*S EENTRO = 0.04605705
eigenvalues EBANDS = -2193.56929035
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47794021 eV
energy without entropy = -383.52399726 energy(sigma->0) = -383.49329256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1341215E-01 (-0.3165264E-02)
number of electron 184.0000045 magnetization
augmentation part 6.1526731 magnetization
Broyden mixing:
rms(total) = 0.38674E-01 rms(broyden)= 0.38465E-01
rms(prec ) = 0.48967E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2064
2.5942 2.5942 1.0978 1.0978 0.9226 0.9226 0.8528 0.3878 0.3878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.58785767
-Hartree energ DENC = -20109.60807969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.69700990
PAW double counting = 18969.82041327 -18825.40684301
entropy T*S EENTRO = 0.04398070
eigenvalues EBANDS = -2181.84057249
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46452806 eV
energy without entropy = -383.50850875 energy(sigma->0) = -383.47918829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.2555090E-02 (-0.1492572E-02)
number of electron 184.0000045 magnetization
augmentation part 6.1502525 magnetization
Broyden mixing:
rms(total) = 0.26220E-01 rms(broyden)= 0.26111E-01
rms(prec ) = 0.33280E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2179
2.9717 2.5911 1.1339 1.1339 1.0926 0.9268 0.9268 0.5927 0.4046 0.4046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.58785767
-Hartree energ DENC = -20127.42900929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.95656625
PAW double counting = 18947.47281295 -18803.02353539
entropy T*S EENTRO = 0.04510254
eigenvalues EBANDS = -2164.31347329
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46197297 eV
energy without entropy = -383.50707551 energy(sigma->0) = -383.47700715
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.5507510E-02 (-0.8242141E-03)
number of electron 184.0000045 magnetization
augmentation part 6.1490192 magnetization
Broyden mixing:
rms(total) = 0.20470E-01 rms(broyden)= 0.20430E-01
rms(prec ) = 0.25814E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2333
3.4089 2.5293 1.1841 1.1841 0.9864 0.9864 0.9506 0.7708 0.7708 0.3974
0.3974
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.58785767
-Hartree energ DENC = -20135.90633899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.05100761
PAW double counting = 18932.11723711 -18787.66034991
entropy T*S EENTRO = 0.04696443
eigenvalues EBANDS = -2155.94556399
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46748048 eV
energy without entropy = -383.51444490 energy(sigma->0) = -383.48313529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.7279191E-02 (-0.2719500E-03)
number of electron 184.0000045 magnetization
augmentation part 6.1485369 magnetization
Broyden mixing:
rms(total) = 0.16504E-01 rms(broyden)= 0.16451E-01
rms(prec ) = 0.20421E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2403
3.6463 2.5129 1.2817 1.2817 1.0218 1.0218 1.1353 0.7973 0.7973 0.5827
0.4024 0.4024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.58785767
-Hartree energ DENC = -20142.53919441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09967687
PAW double counting = 18917.55866231 -18773.09495805
entropy T*S EENTRO = 0.04920892
eigenvalues EBANDS = -2149.37771856
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47475967 eV
energy without entropy = -383.52396859 energy(sigma->0) = -383.49116264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.8347320E-02 (-0.3029236E-03)
number of electron 184.0000045 magnetization
augmentation part 6.1476931 magnetization
Broyden mixing:
rms(total) = 0.14189E-01 rms(broyden)= 0.14159E-01
rms(prec ) = 0.17056E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3004
3.8759 2.5537 1.6043 1.6043 1.0781 1.0781 0.9890 0.9890 0.8655 0.8655
0.6004 0.4010 0.4010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.58785767
-Hartree energ DENC = -20147.77576001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13254425
PAW double counting = 18912.36164328 -18767.89808038
entropy T*S EENTRO = 0.05090002
eigenvalues EBANDS = -2144.18391741
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48310699 eV
energy without entropy = -383.53400700 energy(sigma->0) = -383.50007366
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.9824284E-02 (-0.6697688E-03)
number of electron 184.0000045 magnetization
augmentation part 6.1481779 magnetization
Broyden mixing:
rms(total) = 0.24107E-01 rms(broyden)= 0.24040E-01
rms(prec ) = 0.26069E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2309
4.0719 2.5222 1.9374 1.2837 1.0172 1.0172 0.9936 0.9936 0.7275 0.7275
0.5689 0.5689 0.4015 0.4015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.58785767
-Hartree energ DENC = -20151.62124366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13833999
PAW double counting = 18911.86487603 -18767.39997210
entropy T*S EENTRO = 0.04889425
eigenvalues EBANDS = -2140.35338905
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49293127 eV
energy without entropy = -383.54182553 energy(sigma->0) = -383.50922936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1993922E-03 (-0.1532182E-03)
number of electron 184.0000045 magnetization
augmentation part 6.1484172 magnetization
Broyden mixing:
rms(total) = 0.12928E-01 rms(broyden)= 0.12910E-01
rms(prec ) = 0.14184E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2352
4.3622 2.5630 2.1601 1.0047 1.0047 1.1772 1.0874 1.0874 0.7573 0.7573
0.6671 0.6671 0.4004 0.4004 0.4318
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.58785767
-Hartree energ DENC = -20152.53553056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14817336
PAW double counting = 18911.07549371 -18766.61036742
entropy T*S EENTRO = 0.04978120
eigenvalues EBANDS = -2139.44984543
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49273188 eV
energy without entropy = -383.54251308 energy(sigma->0) = -383.50932561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.3188960E-02 (-0.5365510E-04)
number of electron 184.0000045 magnetization
augmentation part 6.1480346 magnetization
Broyden mixing:
rms(total) = 0.12819E-01 rms(broyden)= 0.12810E-01
rms(prec ) = 0.14261E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3205
5.1541 2.6554 2.3724 1.2810 1.2810 1.2590 1.0382 1.0382 0.8829 0.8829
0.7018 0.7018 0.4014 0.4014 0.5682 0.5075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.58785767
-Hartree energ DENC = -20154.04708975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15593042
PAW double counting = 18912.03464428 -18767.56977368
entropy T*S EENTRO = 0.05006493
eigenvalues EBANDS = -2137.94926030
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49592084 eV
energy without entropy = -383.54598577 energy(sigma->0) = -383.51260915
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.5710340E-02 (-0.5917395E-04)
number of electron 184.0000045 magnetization
augmentation part 6.1479144 magnetization
Broyden mixing:
rms(total) = 0.61881E-02 rms(broyden)= 0.61686E-02
rms(prec ) = 0.69355E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3746
5.9749 2.8796 2.3487 1.5111 1.2798 1.2798 1.0744 1.0744 0.9603 0.9603
0.7513 0.7513 0.4014 0.4014 0.5852 0.5852 0.5500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.58785767
-Hartree energ DENC = -20156.05048283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15924684
PAW double counting = 18915.02265500 -18770.55690591
entropy T*S EENTRO = 0.04969117
eigenvalues EBANDS = -2135.95539870
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50163118 eV
energy without entropy = -383.55132235 energy(sigma->0) = -383.51819490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.4390211E-02 (-0.2453369E-04)
number of electron 184.0000045 magnetization
augmentation part 6.1476332 magnetization
Broyden mixing:
rms(total) = 0.56970E-02 rms(broyden)= 0.56921E-02
rms(prec ) = 0.63139E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4208
6.5259 2.9730 2.4020 1.6423 1.4117 1.4117 1.1619 1.1619 1.0172 1.0172
0.6960 0.6960 0.7932 0.4015 0.4015 0.6594 0.6594 0.5425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.58785767
-Hartree energ DENC = -20157.19330577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15801936
PAW double counting = 18916.22604838 -18771.75962666
entropy T*S EENTRO = 0.04968226
eigenvalues EBANDS = -2134.81640222
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50602139 eV
energy without entropy = -383.55570365 energy(sigma->0) = -383.52258214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.3209481E-02 (-0.1584155E-04)
number of electron 184.0000045 magnetization
augmentation part 6.1477348 magnetization
Broyden mixing:
rms(total) = 0.22537E-02 rms(broyden)= 0.22436E-02
rms(prec ) = 0.26155E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4666
7.0905 3.4484 2.2250 2.2250 1.4538 1.4538 1.1080 1.1080 0.9744 0.9744
0.7098 0.7098 0.8834 0.8834 0.4014 0.4014 0.6382 0.6382 0.5392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.58785767
-Hartree energ DENC = -20157.72819462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15456520
PAW double counting = 18917.63931861 -18773.17191121
entropy T*S EENTRO = 0.04992815
eigenvalues EBANDS = -2134.28250026
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50923087 eV
energy without entropy = -383.55915902 energy(sigma->0) = -383.52587359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1985987E-02 (-0.1235599E-04)
number of electron 184.0000045 magnetization
augmentation part 6.1478246 magnetization
Broyden mixing:
rms(total) = 0.16855E-02 rms(broyden)= 0.16752E-02
rms(prec ) = 0.18980E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4810
7.4278 3.5462 2.3791 2.3791 1.4432 1.4432 1.0554 1.0554 1.1071 1.1071
0.9170 0.8765 0.8765 0.7076 0.7076 0.4014 0.4014 0.6253 0.6253 0.5369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.58785767
-Hartree energ DENC = -20158.01553522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15075307
PAW double counting = 18918.41013161 -18773.94242770
entropy T*S EENTRO = 0.05003118
eigenvalues EBANDS = -2133.99373306
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51121686 eV
energy without entropy = -383.56124804 energy(sigma->0) = -383.52789392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.8977808E-03 (-0.3411746E-05)
number of electron 184.0000045 magnetization
augmentation part 6.1477401 magnetization
Broyden mixing:
rms(total) = 0.15625E-02 rms(broyden)= 0.15611E-02
rms(prec ) = 0.17328E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4722
7.5778 3.7070 2.2103 2.2103 1.6861 1.4131 1.4131 1.0458 1.0458 1.0578
1.0578 0.7191 0.7191 0.8068 0.8068 0.8060 0.4014 0.4014 0.6458 0.6458
0.5381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.58785767
-Hartree energ DENC = -20158.09757124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14944431
PAW double counting = 18918.10932739 -18773.64157081
entropy T*S EENTRO = 0.05009007
eigenvalues EBANDS = -2133.91139762
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51211464 eV
energy without entropy = -383.56220471 energy(sigma->0) = -383.52881133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.5739335E-03 (-0.1645751E-05)
number of electron 184.0000045 magnetization
augmentation part 6.1476946 magnetization
Broyden mixing:
rms(total) = 0.10578E-02 rms(broyden)= 0.10573E-02
rms(prec ) = 0.11986E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5355
7.8369 4.1075 2.4217 2.2884 2.2884 1.4234 1.4234 1.0909 1.0909 1.1139
1.1139 0.9061 0.9061 0.7129 0.7129 0.8636 0.8636 0.4014 0.4014 0.6381
0.6381 0.5369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.58785767
-Hartree energ DENC = -20158.16514910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14858457
PAW double counting = 18918.17972259 -18773.71221715
entropy T*S EENTRO = 0.05003726
eigenvalues EBANDS = -2133.84323002
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51268857 eV
energy without entropy = -383.56272583 energy(sigma->0) = -383.52936766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.6182721E-03 (-0.3880131E-05)
number of electron 184.0000045 magnetization
augmentation part 6.1477105 magnetization
Broyden mixing:
rms(total) = 0.67107E-03 rms(broyden)= 0.66694E-03
rms(prec ) = 0.74391E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5753
8.0464 4.7117 2.5957 2.5957 2.3071 1.4339 1.4339 1.0522 1.0522 1.1442
1.1442 0.9389 0.9389 1.0175 1.0175 0.7145 0.7145 0.4014 0.4014 0.7610
0.6362 0.6362 0.5371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.58785767
-Hartree energ DENC = -20158.21520318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14739290
PAW double counting = 18918.27863485 -18773.81122198
entropy T*S EENTRO = 0.04997282
eigenvalues EBANDS = -2133.79244552
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51330685 eV
energy without entropy = -383.56327966 energy(sigma->0) = -383.52996445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2331823E-03 (-0.7054669E-06)
number of electron 184.0000045 magnetization
augmentation part 6.1476931 magnetization
Broyden mixing:
rms(total) = 0.52917E-03 rms(broyden)= 0.52888E-03
rms(prec ) = 0.56979E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5860
8.3426 4.9500 2.7313 2.7313 1.8125 1.8125 1.4274 1.4274 1.1539 1.1539
1.0215 1.0215 0.9310 0.9310 0.7130 0.7130 0.9206 0.9206 0.4014 0.4014
0.7392 0.6352 0.6352 0.5369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.58785767
-Hartree energ DENC = -20158.25247313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14699385
PAW double counting = 18918.11785006 -18773.65052049
entropy T*S EENTRO = 0.04998063
eigenvalues EBANDS = -2133.75493420
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51354003 eV
energy without entropy = -383.56352066 energy(sigma->0) = -383.53020024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.8002958E-04 (-0.5111789E-06)
number of electron 184.0000045 magnetization
augmentation part 6.1477022 magnetization
Broyden mixing:
rms(total) = 0.30420E-03 rms(broyden)= 0.30331E-03
rms(prec ) = 0.33622E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5876
8.3130 5.3923 2.6938 2.6938 1.8764 1.6148 1.6148 1.2603 1.2603 1.3133
1.0287 1.0287 1.0955 0.9183 0.9183 0.7136 0.7136 0.9896 0.8770 0.4014
0.4014 0.7626 0.6359 0.6359 0.5369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.58785767
-Hartree energ DENC = -20158.27113457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14689362
PAW double counting = 18917.99576013 -18773.52836684
entropy T*S EENTRO = 0.05000926
eigenvalues EBANDS = -2133.73634493
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51362006 eV
energy without entropy = -383.56362932 energy(sigma->0) = -383.53028981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.4612455E-04 (-0.1801023E-06)
number of electron 184.0000045 magnetization
augmentation part 6.1476872 magnetization
Broyden mixing:
rms(total) = 0.36765E-03 rms(broyden)= 0.36691E-03
rms(prec ) = 0.40655E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6284
8.5667 5.6334 2.7739 2.7739 2.1269 2.1269 1.4276 1.4276 1.3836 1.3836
1.0218 1.0218 1.1315 1.1315 0.9348 0.9348 0.7131 0.7131 0.8850 0.8850
0.4014 0.4014 0.7296 0.6362 0.6362 0.5369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.58785767
-Hartree energ DENC = -20158.26840546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14689640
PAW double counting = 18918.05252335 -18773.58516943
entropy T*S EENTRO = 0.05001874
eigenvalues EBANDS = -2133.73909304
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51366618 eV
energy without entropy = -383.56368492 energy(sigma->0) = -383.53033910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.6182708E-04 (-0.2491043E-06)
number of electron 184.0000045 magnetization
augmentation part 6.1476793 magnetization
Broyden mixing:
rms(total) = 0.28120E-03 rms(broyden)= 0.28087E-03
rms(prec ) = 0.30723E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6369
8.6197 6.0238 2.9334 2.5872 2.5230 2.5230 1.5622 1.5622 1.1385 1.1385
1.0336 1.0336 1.1008 1.1008 0.9352 0.9352 0.7133 0.7133 0.4014 0.4014
0.9608 0.8435 0.8435 0.7580 0.6362 0.6362 0.5369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.58785767
-Hartree energ DENC = -20158.28425435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14693234
PAW double counting = 18917.99763836 -18773.53025447
entropy T*S EENTRO = 0.05001276
eigenvalues EBANDS = -2133.72336590
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51372801 eV
energy without entropy = -383.56374077 energy(sigma->0) = -383.53039893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1739715E-04 (-0.1070832E-06)
number of electron 184.0000045 magnetization
augmentation part 6.1476790 magnetization
Broyden mixing:
rms(total) = 0.13835E-03 rms(broyden)= 0.13739E-03
rms(prec ) = 0.14709E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6313
8.6912 6.1080 2.9572 2.6352 2.5393 2.5393 1.5171 1.5171 1.2769 1.2769
1.1359 1.1359 1.0998 0.9552 0.9552 0.9724 0.9724 0.7131 0.7131 0.8931
0.8931 0.4014 0.4014 0.8511 0.6356 0.6356 0.7178 0.5369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.58785767
-Hartree energ DENC = -20158.28888103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14693036
PAW double counting = 18918.01882500 -18773.55144432
entropy T*S EENTRO = 0.04999519
eigenvalues EBANDS = -2133.71873386
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51374541 eV
energy without entropy = -383.56374059 energy(sigma->0) = -383.53041047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1004322E-04 (-0.8216394E-07)
number of electron 184.0000045 magnetization
augmentation part 6.1476934 magnetization
Broyden mixing:
rms(total) = 0.17584E-03 rms(broyden)= 0.17548E-03
rms(prec ) = 0.19149E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6381
8.7164 6.2226 3.3840 2.6621 2.6621 2.4788 1.4543 1.4543 1.2001 1.2001
1.3366 1.2495 0.9990 0.9990 1.0419 1.0419 0.9329 0.9329 0.7132 0.7132
1.0295 0.9223 0.4014 0.4014 0.8264 0.6360 0.6360 0.5369 0.7190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.58785767
-Hartree energ DENC = -20158.29060110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14688557
PAW double counting = 18917.97282836 -18773.50542843
entropy T*S EENTRO = 0.04998866
eigenvalues EBANDS = -2133.71699176
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51375545 eV
energy without entropy = -383.56374411 energy(sigma->0) = -383.53041834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.9537955E-05 (-0.3698091E-07)
number of electron 184.0000045 magnetization
augmentation part 6.1476934 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.58785767
-Hartree energ DENC = -20158.29309040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14695351
PAW double counting = 18917.95108744 -18773.48368992
entropy T*S EENTRO = 0.04999575
eigenvalues EBANDS = -2133.71458464
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51376499 eV
energy without entropy = -383.56376074 energy(sigma->0) = -383.53043024
--------------------------------------------------------------------------------------------------------
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 -57.5918 2 -57.4300 3 -57.9720 4 -57.6493 5 -57.5643
6 -58.0248 7 -93.0746 8 -93.5279 9 -93.0590 10 -92.7930
11 -92.7833 12 -93.1733 13 -93.5761 14 -93.1401 15 -92.8336
16 -92.8014 17 -79.3755 18 -79.7196 19 -80.4376 20 -80.2506
21 -79.4962 22 -79.8095 23 -80.5021 24 -80.2959 25 -71.9838
26 -72.2377 27 -72.2542 28 -71.9494 29 -72.1623 30 -72.3418
31 -41.7070 32 -41.6141 33 -43.4171 34 -41.2271 35 -41.1832
36 -41.2858 37 -41.7685 38 -41.8039 39 -41.7409 40 -44.7587
41 -44.6919 42 -39.7659 43 -39.7382 44 -39.7003 45 -39.7710
46 -39.7304 47 -39.8125 48 -42.9295 49 -42.9448 50 -42.9201
51 -42.9701 52 -41.7673 53 -41.6774 54 -43.5360 55 -41.3697
56 -41.3074 57 -41.4459 58 -41.8187 59 -41.8490 60 -41.7980
61 -44.8259 62 -44.7397 63 -39.9205 64 -39.8494 65 -39.8573
66 -39.8371 67 -39.7491 68 -39.8057 69 -42.9163 70 -42.9238
71 -43.0471 72 -43.0604
E-fermi : -5.1935 XC(G=0): -1.0388 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0645 2.00000
2 -25.0126 2.00000
3 -24.5141 2.00000
4 -24.4558 2.00000
5 -24.1526 2.00000
6 -24.0691 2.00000
7 -23.6433 2.00000
8 -23.5365 2.00000
9 -20.5265 2.00000
10 -20.5121 2.00000
11 -20.3409 2.00000
12 -20.3255 2.00000
13 -19.5598 2.00000
14 -19.5413 2.00000
15 -17.2957 2.00000
16 -17.2339 2.00000
17 -16.7989 2.00000
18 -16.7060 2.00000
19 -16.3915 2.00000
20 -16.2821 2.00000
21 -13.7138 2.00000
22 -13.5984 2.00000
23 -13.3722 2.00000
24 -13.2360 2.00000
25 -12.8129 2.00000
26 -12.7722 2.00000
27 -12.5644 2.00000
28 -12.5172 2.00000
29 -12.2673 2.00000
30 -12.1412 2.00000
31 -11.7047 2.00000
32 -11.6288 2.00000
33 -11.4528 2.00000
34 -11.3606 2.00000
35 -11.3182 2.00000
36 -11.3117 2.00000
37 -10.5643 2.00000
38 -10.5221 2.00000
39 -10.2438 2.00000
40 -10.1807 2.00000
41 -10.0073 2.00000
42 -9.9294 2.00000
43 -9.8530 2.00000
44 -9.7893 2.00000
45 -9.6611 2.00000
46 -9.6308 2.00000
47 -9.5587 2.00000
48 -9.4867 2.00000
49 -9.4581 2.00000
50 -9.3907 2.00000
51 -9.2722 2.00000
52 -9.1714 2.00000
53 -9.1602 2.00000
54 -9.0994 2.00000
55 -9.0866 2.00000
56 -8.9524 2.00000
57 -8.8003 2.00000
58 -8.7270 2.00000
59 -8.6495 2.00000
60 -8.6366 2.00000
61 -8.4758 2.00000
62 -8.4508 2.00000
63 -8.2260 2.00000
64 -8.1977 2.00000
65 -8.1055 2.00000
66 -8.0793 2.00000
67 -7.9336 2.00000
68 -7.9286 2.00000
69 -7.8602 2.00000
70 -7.7962 2.00000
71 -7.5332 2.00000
72 -7.4730 2.00000
73 -7.4285 2.00000
74 -7.3567 2.00000
75 -7.1993 2.00000
76 -7.1038 2.00000
77 -7.0788 2.00000
78 -7.0472 2.00000
79 -6.8761 2.00000
80 -6.8622 2.00000
81 -6.7674 2.00000
82 -6.7376 2.00000
83 -6.7061 2.00000
84 -6.5723 2.00000
85 -6.1001 2.00000
86 -6.0433 2.00000
87 -5.9607 2.00000
88 -5.9010 2.00001
89 -5.4031 2.05883
90 -5.4009 2.05710
91 -5.3513 1.97421
92 -5.3307 1.90986
93 -0.8342 -0.00000
94 -0.7691 -0.00000
95 -0.3732 -0.00000
96 -0.3476 -0.00000
97 -0.2083 -0.00000
98 -0.1095 -0.00000
99 -0.0659 -0.00000
100 -0.0434 -0.00000
101 0.1393 0.00000
102 0.2365 0.00000
103 0.2838 0.00000
104 0.3337 0.00000
105 0.3715 0.00000
106 0.4077 0.00000
107 0.5091 0.00000
108 0.5215 0.00000
109 0.5406 0.00000
110 0.5974 0.00000
111 0.6344 0.00000
112 0.6603 0.00000
113 0.6712 0.00000
114 0.6973 0.00000
115 0.7504 0.00000
116 0.7581 0.00000
117 0.7990 0.00000
118 0.8161 0.00000
119 0.8287 0.00000
120 0.8436 0.00000
121 0.9051 0.00000
122 0.9156 0.00000
123 0.9241 0.00000
124 1.0296 0.00000
125 1.0489 0.00000
126 1.0799 0.00000
127 1.0983 0.00000
128 1.1126 0.00000
129 1.1409 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.180 13.537 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.537 18.000 0.002 0.004 -0.001 -0.005 -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 -18.656 0.003
0.004 0.005 0.005 -0.002 8.435 -0.009 0.003 -18.643
total augmentation occupancy for first ion, spin component: 1
7.248 -3.070 0.101 0.203 -0.038 0.015 0.031 -0.006
-3.070 1.328 -0.076 -0.160 0.036 -0.008 -0.018 0.004
0.101 -0.076 1.590 -0.000 -0.004 0.137 -0.003 0.005
0.203 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.038 0.036 -0.004 0.001 1.599 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 5065.63091 3577.59077 5158.35330 590.07148 -453.04340 1366.85684
Hartree 7063.27658 5705.65375 7389.36709 491.56870 -380.02346 1323.85276
E(xc) -723.81265 -724.03170 -723.85308 0.27915 -0.29781 -0.11305
Local -14120.74923-11272.25948-14514.70711 -1073.62023 811.42326 -2692.52894
n-local -65.32150 -63.02023 -64.63295 0.02896 -0.27802 -1.22254
augment 10.96566 10.21237 10.07058 -0.36437 1.46775 -0.06167
Kinetic 2745.96597 2742.00095 2721.37090 -7.76241 20.70065 3.22458
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.2814997 -11.0908276 -11.2685309 0.2012742 -0.0510151 0.0079733
in kB -2.0083292 -1.9743858 -2.0060205 0.0358308 -0.0090817 0.0014194
external PRESSURE = -1.9962452 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 -.309E+02 -.107E+03 -.923E+02 0.295E+02 0.103E+03 -.114E+01 0.136E+01 0.329E+01 -.753E-04 0.163E-04 0.431E-04
0.522E+02 0.182E+03 0.274E+02 -.519E+02 -.179E+03 -.271E+02 -.315E+00 -.303E+01 -.265E+00 0.333E-04 -.110E-03 -.101E-03
0.150E+03 0.112E+03 0.248E+02 -.148E+03 -.109E+03 -.245E+02 -.165E+01 -.259E+01 -.247E+00 -.677E-04 0.135E-04 -.155E-04
-.123E+03 -.278E+02 -.104E+03 0.120E+03 0.280E+02 0.102E+03 0.267E+01 -.174E+00 0.258E+01 -.645E-04 -.680E-04 0.609E-04
0.884E+02 -.526E+02 -.857E+02 -.855E+02 0.521E+02 0.845E+02 -.285E+01 0.549E+00 0.125E+01 -.101E-03 -.184E-04 0.508E-04
0.562E+02 -.147E+03 -.631E+02 -.540E+02 0.146E+03 0.618E+02 -.222E+01 0.167E+01 0.125E+01 -.332E-04 -.900E-04 0.102E-03
0.786E+02 0.547E+02 -.167E+01 -.808E+02 -.565E+02 0.768E-01 0.216E+01 0.181E+01 0.159E+01 -.474E-05 -.306E-04 -.111E-03
0.112E+03 0.230E+02 -.219E+02 -.113E+03 -.259E+02 0.235E+02 0.152E+00 0.287E+01 -.163E+01 -.773E-04 0.172E-04 -.901E-06
-.316E+02 -.159E+03 0.260E+02 0.333E+02 0.162E+03 -.272E+02 -.164E+01 -.247E+01 0.119E+01 0.346E-03 0.181E-03 -.183E-03
-.611E+02 0.939E+02 0.731E+02 0.627E+02 -.949E+02 -.740E+02 -.163E+01 0.994E+00 0.869E+00 0.495E-03 0.487E-03 -.313E-04
0.902E+01 0.161E+03 -.742E+02 -.921E+01 -.164E+03 0.755E+02 0.190E+00 0.217E+01 -.138E+01 0.471E-03 -.266E-03 -.482E-03
-.239E+02 -.478E+02 -.466E+02 0.222E+02 0.506E+02 0.470E+02 0.176E+01 -.276E+01 -.380E+00 -.758E-04 0.258E-04 0.628E-04
-.372E+02 -.868E+02 -.564E+02 0.352E+02 0.863E+02 0.591E+02 0.206E+01 0.413E+00 -.262E+01 -.348E-04 -.845E-04 0.209E-04
-.201E+03 0.100E+03 0.502E+02 0.203E+03 -.103E+03 -.517E+02 -.197E+01 0.221E+01 0.148E+01 0.193E-03 0.973E-04 0.210E-03
0.600E+02 0.957E+02 0.862E+02 -.618E+02 -.961E+02 -.878E+02 0.181E+01 0.337E+00 0.159E+01 -.313E-03 0.262E-03 0.864E-04
0.831E+02 0.107E+03 -.977E+02 -.844E+02 -.107E+03 0.996E+02 0.138E+01 0.195E+00 -.195E+01 0.454E-03 0.199E-03 0.872E-03
-.934E+02 -.654E+02 0.260E+03 0.129E+03 0.628E+02 -.270E+03 -.360E+02 0.259E+01 0.104E+02 0.126E-03 -.663E-05 -.219E-03
0.662E+02 -.556E+02 -.104E+03 -.730E+02 0.526E+02 0.121E+03 0.690E+01 0.293E+01 -.176E+02 0.916E-04 0.735E-04 -.230E-03
0.582E+02 -.111E+03 0.243E+03 -.244E+02 0.102E+03 -.241E+03 -.338E+02 0.879E+01 -.166E+01 -.113E-04 -.194E-04 -.170E-03
0.227E+03 -.228E+03 -.517E+02 -.211E+03 0.261E+03 0.431E+02 -.159E+02 -.332E+02 0.857E+01 -.110E-03 0.178E-04 0.115E-03
-.201E+02 0.263E+02 0.288E+03 0.501E+01 -.552E+02 -.307E+03 0.151E+02 0.288E+02 0.186E+02 -.689E-04 0.230E-04 -.948E-04
-.193E+03 0.456E+02 -.830E+02 0.198E+03 -.437E+02 0.977E+02 -.533E+01 -.181E+01 -.148E+02 0.188E-04 -.151E-04 0.238E-03
-.793E+02 -.116E+03 0.249E+03 0.687E+02 0.830E+02 -.254E+03 0.106E+02 0.328E+02 0.560E+01 -.288E-04 -.137E-03 -.166E-03
-.303E+03 -.170E+03 -.281E+02 0.330E+03 0.156E+03 0.471E+01 -.263E+02 0.139E+02 0.234E+02 -.970E-04 -.103E-03 0.716E-04
-.184E+02 0.485E+02 -.588E+01 0.183E+02 -.502E+02 0.623E+01 0.102E+00 0.163E+01 -.347E+00 0.706E-03 0.162E-03 -.390E-03
0.900E+02 0.407E+02 -.200E+03 -.889E+02 -.559E+02 0.203E+03 -.115E+01 0.152E+02 -.308E+01 0.162E-03 0.315E-03 -.126E-03
-.130E+02 -.120E+03 0.601E+02 -.753E+00 0.121E+03 -.648E+02 0.138E+02 -.185E+00 0.465E+01 -.658E-04 0.252E-03 -.174E-03
-.286E+02 0.124E+03 0.293E+00 0.275E+02 -.124E+03 0.130E+00 0.107E+01 0.637E+00 -.421E+00 0.335E-04 0.159E-03 0.551E-03
-.603E+02 0.765E+02 -.208E+03 0.470E+02 -.818E+02 0.214E+03 0.133E+02 0.530E+01 -.607E+01 -.118E-03 0.145E-04 0.396E-03
-.679E+02 0.180E+03 0.985E+02 0.540E+02 -.181E+03 -.104E+03 0.138E+02 0.117E+01 0.591E+01 0.716E-04 0.106E-03 0.147E-03
0.428E+02 0.278E+02 -.719E+02 -.444E+02 -.305E+02 0.761E+02 0.162E+01 0.270E+01 -.421E+01 -.341E-04 -.736E-07 0.350E-04
0.791E+01 -.737E+02 -.428E+02 -.677E+01 0.785E+02 0.446E+02 -.113E+01 -.485E+01 -.178E+01 -.144E-04 0.277E-04 0.231E-04
0.442E+02 -.462E+02 0.773E+02 -.504E+02 0.496E+02 -.812E+02 0.614E+01 -.334E+01 0.395E+01 0.104E-04 0.291E-05 -.381E-04
0.253E+02 0.630E+02 -.495E+02 -.260E+02 -.653E+02 0.543E+02 0.718E+00 0.229E+01 -.482E+01 -.933E-06 -.323E-04 -.124E-04
-.376E+02 0.597E+02 0.337E+02 0.422E+02 -.616E+02 -.356E+02 -.466E+01 0.190E+01 0.197E+01 0.258E-04 -.338E-04 -.322E-04
0.482E+02 0.582E+02 0.411E+02 -.521E+02 -.599E+02 -.443E+02 0.386E+01 0.172E+01 0.327E+01 0.686E-05 -.288E-04 -.288E-04
0.707E+02 0.144E+02 0.468E+02 -.746E+02 -.138E+02 -.505E+02 0.388E+01 -.550E+00 0.367E+01 -.132E-04 0.392E-05 -.101E-04
0.555E+02 0.406E+02 -.475E+02 -.578E+02 -.424E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 -.194E-04 0.635E-05 0.156E-04
0.187E+01 0.677E+02 0.277E+02 0.139E+01 -.716E+02 -.294E+02 -.326E+01 0.393E+01 0.175E+01 -.683E-05 -.299E-05 -.136E-04
0.632E+02 -.602E+02 0.932E+02 -.678E+02 0.642E+02 -.988E+02 0.457E+01 -.402E+01 0.565E+01 -.129E-05 -.441E-05 -.276E-04
0.112E+03 0.295E+00 -.449E+02 -.119E+03 -.216E+01 0.483E+02 0.736E+01 0.187E+01 -.336E+01 -.828E-05 0.330E-05 0.213E-04
-.141E+02 -.343E+02 0.481E+02 0.151E+02 0.351E+02 -.510E+02 -.102E+01 -.866E+00 0.286E+01 0.912E-04 0.177E-04 -.124E-04
0.637E+01 -.625E+02 -.269E+02 -.643E+01 0.649E+02 0.288E+02 0.604E-01 -.245E+01 -.190E+01 0.680E-04 0.479E-04 -.236E-04
-.169E+02 0.409E+02 -.860E+01 0.183E+02 -.431E+02 0.102E+02 -.149E+01 0.214E+01 -.160E+01 0.276E-04 0.662E-04 -.373E-04
-.895E+01 0.225E+02 0.551E+02 0.906E+01 -.232E+02 -.581E+02 -.116E+00 0.728E+00 0.299E+01 0.557E-04 0.612E-04 0.444E-04
0.246E+02 0.596E+02 -.147E+01 -.266E+02 -.616E+02 0.218E+00 0.195E+01 0.205E+01 0.125E+01 0.229E-04 -.747E-04 -.866E-04
-.187E+02 0.434E+02 -.308E+02 0.212E+02 -.449E+02 0.320E+02 -.247E+01 0.146E+01 -.124E+01 0.128E-03 -.305E-04 -.467E-04
0.849E+02 -.192E+02 -.259E+02 -.916E+02 0.215E+02 0.248E+02 0.674E+01 -.224E+01 0.112E+01 -.303E-03 0.133E-03 -.442E-04
-.197E+02 -.432E+02 -.780E+02 0.231E+02 0.474E+02 0.827E+02 -.337E+01 -.420E+01 -.473E+01 0.186E-03 0.230E-03 0.211E-03
-.452E+02 -.386E+02 0.668E+02 0.499E+02 0.407E+02 -.718E+02 -.478E+01 -.216E+01 0.493E+01 -.196E-03 -.772E-04 0.195E-03
-.572E+01 -.538E+02 -.598E+02 0.689E+01 0.570E+02 0.662E+02 -.116E+01 -.320E+01 -.633E+01 -.243E-04 -.119E-03 -.277E-03
-.194E+02 -.998E+01 -.856E+02 0.189E+02 0.101E+02 0.908E+02 0.548E+00 -.101E+00 -.523E+01 -.213E-04 -.162E-04 0.252E-04
-.926E+02 0.163E+02 -.780E+01 0.975E+02 -.182E+02 0.696E+01 -.489E+01 0.182E+01 0.844E+00 -.158E-04 -.193E-04 0.538E-05
-.349E+02 -.622E+02 0.741E+02 0.378E+02 0.691E+02 -.770E+02 -.297E+01 -.689E+01 0.289E+01 -.158E-05 0.897E-05 -.251E-04
0.163E+02 -.333E+01 -.799E+02 -.163E+02 0.233E+01 0.852E+02 0.286E-01 0.996E+00 -.528E+01 -.690E-05 -.906E-05 0.200E-04
0.465E+02 0.254E+02 0.762E+01 -.498E+02 -.290E+02 -.994E+01 0.326E+01 0.364E+01 0.233E+01 -.411E-04 0.138E-04 -.122E-04
0.424E+02 -.632E+02 -.927E+01 -.446E+02 0.680E+02 0.850E+01 0.214E+01 -.482E+01 0.778E+00 -.245E-04 -.263E-04 0.430E-05
0.115E+02 -.815E+02 0.139E+02 -.116E+02 0.865E+02 -.160E+02 0.167E+00 -.493E+01 0.213E+01 -.597E-05 -.351E-04 0.224E-04
0.472E+01 -.349E+02 -.734E+02 -.449E+01 0.355E+02 0.787E+02 -.230E+00 -.557E+00 -.532E+01 -.778E-05 -.210E-04 0.369E-04
0.626E+02 -.139E+02 -.368E+00 -.674E+02 0.116E+02 -.736E+00 0.474E+01 0.232E+01 0.111E+01 -.852E-05 -.271E-04 0.188E-04
-.348E+02 -.887E+02 0.866E+02 0.369E+02 0.949E+02 -.916E+02 -.204E+01 -.628E+01 0.504E+01 -.863E-05 -.343E-04 -.239E-04
-.367E+02 -.901E+02 -.711E+02 0.370E+02 0.961E+02 0.768E+02 -.345E+00 -.605E+01 -.569E+01 -.153E-04 -.290E-04 0.179E-04
-.453E+02 0.148E+02 0.510E+02 0.460E+02 -.150E+02 -.540E+02 -.724E+00 0.157E+00 0.298E+01 0.399E-04 0.379E-04 0.122E-05
-.702E+02 0.254E+02 -.191E+02 0.726E+02 -.263E+02 0.208E+02 -.243E+01 0.843E+00 -.171E+01 -.517E-05 0.330E-05 0.628E-04
0.384E+02 0.423E+02 -.577E+00 -.410E+02 -.436E+02 0.156E+01 0.263E+01 0.134E+01 -.983E+00 -.546E-04 0.230E-04 0.276E-04
0.821E+01 0.477E+00 0.514E+02 -.875E+01 0.131E+01 -.539E+02 0.539E+00 -.179E+01 0.249E+01 -.414E-04 0.624E-04 -.503E-05
0.395E+02 -.360E+01 -.262E+02 -.418E+02 0.560E+01 0.264E+02 0.231E+01 -.201E+01 -.196E+00 0.776E-04 0.473E-05 0.798E-04
0.196E+02 0.561E+02 -.246E+02 -.207E+02 -.590E+02 0.249E+02 0.110E+01 0.286E+01 -.391E+00 0.649E-04 0.816E-04 0.678E-04
-.273E+02 -.581E+02 -.545E+02 0.286E+02 0.650E+02 0.562E+02 -.133E+01 -.686E+01 -.167E+01 -.898E-04 -.407E-03 -.802E-04
-.749E+02 0.570E+02 -.445E+02 0.805E+02 -.611E+02 0.459E+02 -.567E+01 0.414E+01 -.147E+01 -.356E-03 0.271E-03 -.802E-04
-.695E+02 0.113E+02 0.646E+02 0.747E+02 -.979E+01 -.694E+02 -.515E+01 -.153E+01 0.478E+01 0.179E-03 0.727E-04 -.118E-03
-.344E+02 0.827E+02 -.331E+02 0.363E+02 -.881E+02 0.374E+02 -.195E+01 0.539E+01 -.431E+01 0.718E-04 -.135E-03 0.160E-03
-----------------------------------------------------------------------------------------------
0.394E+02 -.586E+02 -.318E+02 -.924E-13 -.341E-12 0.128E-12 -.394E+02 0.586E+02 0.318E+02 0.158E-02 0.149E-02 0.592E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.07491 10.58394 4.58480 0.005846 0.000514 0.002438
7.63444 7.98048 3.85228 -0.005138 -0.002047 0.001483
3.72819 9.15936 3.10383 -0.003042 0.002735 -0.000310
19.73033 12.73294 7.60531 0.002620 0.000978 -0.003777
16.83239 11.57861 7.62262 -0.000672 -0.002476 0.007575
18.23231 15.47485 7.60336 -0.000848 0.009048 -0.002254
7.69290 9.84414 3.95766 -0.000471 -0.007197 -0.005378
4.67429 10.75351 3.36990 0.002938 -0.003500 0.000469
10.43724 10.82805 5.09812 -0.000766 -0.007357 0.002748
13.11296 9.53855 5.11054 -0.001104 0.000256 0.001902
10.86835 8.48579 6.96447 -0.000094 -0.000823 -0.000175
18.54561 11.45616 6.88675 0.002192 0.005216 -0.000950
19.65943 14.46552 6.93212 0.003478 0.006455 -0.000832
19.45551 8.40385 6.83265 0.002142 0.006578 0.003434
17.50810 6.37584 5.77657 -0.001229 0.004909 -0.000807
17.35521 7.29348 8.70127 -0.001306 -0.003837 0.003506
8.07138 10.50709 2.49100 -0.006649 -0.003612 -0.009074
8.89298 10.24839 5.02154 0.005360 -0.002304 -0.001561
5.40962 11.26912 1.95550 -0.003788 -0.001840 -0.004508
3.61443 11.97643 3.77411 -0.004138 -0.000573 0.008064
18.47841 11.62135 5.24181 -0.000551 -0.005914 0.007184
19.13753 9.96133 7.25133 0.008813 -0.007840 0.003105
19.53249 14.25028 5.27512 0.012535 -0.004015 -0.002626
21.08744 15.29360 7.16726 -0.002425 0.005460 -0.004384
11.47992 9.57019 5.72298 0.000623 -0.000833 0.004770
9.99411 9.24171 8.24570 0.001262 0.002452 0.005458
13.77209 11.13285 5.20354 0.012582 0.002877 -0.013601
18.09500 7.35995 7.10412 0.001169 0.003834 0.001726
18.41082 7.66858 10.00605 -0.002077 0.005756 0.001810
18.55941 5.12205 5.21722 -0.001865 -0.006624 0.005515
5.72687 10.01143 5.46200 -0.001122 0.002847 -0.003774
6.31053 11.60051 4.94744 0.000623 0.001150 -0.004134
7.30515 10.90846 2.02936 0.004126 -0.001014 -0.000838
7.47972 7.52074 4.83983 -0.001873 -0.004927 0.003256
8.58588 7.59981 3.45083 0.001694 -0.003031 0.000320
6.83111 7.63836 3.18204 -0.001754 0.000904 0.000128
2.93263 9.28313 2.35301 -0.000402 0.002162 0.000295
3.26218 8.80442 4.03660 -0.002154 0.002865 0.000277
4.40040 8.36331 2.74958 -0.001697 -0.003255 -0.000521
4.85482 11.73200 1.30784 -0.000078 0.000294 0.001656
2.76268 11.72923 4.16494 0.005107 -0.002810 -0.000252
10.92879 11.22752 3.75034 0.003881 0.004506 -0.004168
10.40308 12.00466 6.01411 -0.001272 0.003134 0.002367
13.83262 8.49025 5.89895 0.000739 -0.007821 0.000510
13.17572 9.19234 3.65877 -0.000249 -0.001926 -0.001613
9.92361 7.50265 6.36090 0.002956 0.000872 -0.002753
12.05207 7.80075 7.55432 0.001301 -0.000586 -0.002633
9.04557 9.57154 8.08198 -0.003368 -0.003839 -0.004257
10.47404 9.84982 8.90596 -0.005501 -0.003242 -0.005749
14.45775 11.43198 4.51321 -0.004268 -0.004855 0.004479
13.94754 11.57648 6.10200 0.004562 0.003868 0.012203
19.60682 12.76364 8.70147 0.001644 0.002591 0.003507
20.75246 12.35740 7.41854 -0.001347 0.007071 -0.002167
18.84664 12.46881 4.91436 0.002215 0.004011 -0.002425
16.83693 11.37967 8.70489 -0.005835 0.002651 0.000570
16.17006 10.83988 7.14583 -0.002442 -0.002829 0.003360
16.39946 12.57773 7.45987 -0.004356 0.000159 0.000684
18.20962 16.48355 7.16239 -0.000310 -0.003116 0.002059
18.29401 15.58522 8.69755 0.000901 0.001564 -0.002518
17.27039 14.99161 7.37546 -0.004485 0.001606 0.001467
19.77196 14.99859 4.70592 0.004465 0.001909 -0.002121
21.09868 15.99394 7.83691 -0.002040 0.004265 0.003224
19.80142 8.30228 5.38130 0.000031 0.001485 0.004014
20.63096 7.99563 7.65464 0.000507 0.000022 0.002470
16.25511 5.73566 6.26943 -0.002116 0.003720 0.000346
17.26350 7.23269 4.58268 -0.000782 0.001249 0.000034
16.23890 8.28108 8.79448 -0.002900 -0.006611 0.001399
16.83910 5.90472 8.87697 0.004174 -0.002414 -0.001937
18.60857 8.64071 10.22976 -0.003718 -0.005296 -0.004402
19.22179 7.08691 10.20248 -0.000269 0.001105 0.001445
19.29769 5.34299 4.55309 -0.002959 0.001556 -0.005458
18.84570 4.36597 5.83558 -0.007028 0.003733 -0.009296
-----------------------------------------------------------------------------------
total drift: -0.000609 -0.012846 -0.004609
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5137649880 eV
energy without entropy= -383.5637607426 energy(sigma->0) = -383.53043024
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.491 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.671 1.493 0.013 2.178
5 0.672 1.505 0.017 2.194
6 0.672 1.504 0.017 2.193
7 0.667 0.959 0.333 1.959
8 0.672 0.958 0.318 1.948
9 0.677 0.961 0.266 1.904
10 0.678 0.983 0.238 1.900
11 0.679 0.981 0.235 1.895
12 0.666 0.960 0.335 1.961
13 0.672 0.959 0.318 1.949
14 0.673 0.966 0.275 1.914
15 0.679 0.981 0.236 1.896
16 0.679 0.979 0.237 1.896
17 1.244 2.949 0.010 4.204
18 1.236 2.970 0.005 4.211
19 1.242 2.953 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.949 0.010 4.203
22 1.234 2.977 0.005 4.216
23 1.242 2.953 0.010 4.204
24 1.245 2.944 0.010 4.199
25 0.974 2.194 0.006 3.174
26 0.964 2.234 0.014 3.211
27 0.964 2.235 0.014 3.212
28 0.975 2.195 0.006 3.176
29 0.961 2.241 0.014 3.216
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 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
47 0.152 0.001 0.000 0.152
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 0.155
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
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 0.153
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 562999. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7967. 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): 735.587
User time (sec): 655.378
System time (sec): 80.209
Elapsed time (sec): 736.434
Maximum memory used (kb): 1304564.
Average memory used (kb): N/A
Minor page faults: 398869
Major page faults: 0
Voluntary context switches: 13691