./neb0_image05_OUTCAR.out output for 42: 3.3A-->1.3A 712(amd-3) Si-CH3H...HO-Si two dimer closed (TSS for CH3...OH)
Status:
running
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 04:12:00
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 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
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 0.365 0.566 0.413- 31 1.10 32 1.10 8 1.86 7 1.87
2 0.361 0.454 0.558- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.457 0.495 0.394- 37 1.10 39 1.10 38 1.10 8 1.87
4 0.626 0.627 0.350- 52 1.10 53 1.11 13 1.86 12 1.88
5 0.593 0.532 0.503- 57 1.10 56 1.10 55 1.10 12 1.87
6 0.638 0.732 0.504- 59 1.10 60 1.10 58 1.10 13 1.87
7 0.342 0.540 0.523- 17 1.65 18 1.66 2 1.87 1 1.87
8 0.427 0.576 0.408- 20 1.66 19 1.69 1 1.86 3 1.87
9 0.237 0.543 0.557- 43 1.49 42 1.50 18 1.63 25 1.75
10 0.195 0.456 0.699- 45 1.49 44 1.49 27 1.73 25 1.75
11 0.218 0.397 0.516- 46 1.49 47 1.49 26 1.72 25 1.76
12 0.583 0.565 0.388- 22 1.63 21 1.67 5 1.87 4 1.88
13 0.620 0.715 0.387- 24 1.66 23 1.68 4 1.86 6 1.87
14 0.576 0.439 0.248- 64 1.49 63 1.49 22 1.64 28 1.73
15 0.545 0.305 0.315- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.643 0.336 0.316- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.356 0.596 0.599- 33 0.98 7 1.65
18 0.287 0.538 0.516- 9 1.63 7 1.66
19 0.440 0.611 0.507- 40 0.97 8 1.69
20 0.439 0.628 0.325- 41 0.97 8 1.66
21 0.534 0.605 0.383- 54 0.99 12 1.67
22 0.582 0.500 0.321- 12 1.63 14 1.64
23 0.565 0.730 0.376- 61 0.97 13 1.68
24 0.647 0.765 0.317- 62 0.97 13 1.66
25 0.218 0.464 0.591- 9 1.75 10 1.75 11 1.76
26 0.212 0.418 0.406- 49 1.02 48 1.02 11 1.72
27 0.145 0.495 0.719- 51 1.02 50 1.02 10 1.73
28 0.589 0.361 0.291- 14 1.73 16 1.76 15 1.76
29 0.684 0.382 0.265- 69 1.02 70 1.02 16 1.72
30 0.521 0.262 0.227- 71 1.02 72 1.02 15 1.72
31 0.356 0.530 0.360- 1 1.10
32 0.350 0.615 0.395- 1 1.10
33 0.386 0.615 0.589- 17 0.98
34 0.353 0.416 0.508- 2 1.10
35 0.346 0.440 0.622- 2 1.10
36 0.398 0.453 0.568- 2 1.10
37 0.493 0.503 0.391- 3 1.10
38 0.447 0.470 0.331- 3 1.10
39 0.450 0.459 0.448- 3 1.10
40 0.471 0.624 0.513- 19 0.97
41 0.471 0.626 0.310- 20 0.97
42 0.235 0.587 0.638- 9 1.50
43 0.208 0.571 0.486- 9 1.49
44 0.189 0.383 0.713- 10 1.49
45 0.227 0.485 0.765- 10 1.49
46 0.261 0.360 0.522- 11 1.49
47 0.180 0.352 0.543- 11 1.49
48 0.239 0.433 0.370- 26 1.02
49 0.184 0.441 0.384- 26 1.02
50 0.144 0.545 0.734- 27 1.02
51 0.117 0.481 0.686- 27 1.02
52 0.660 0.609 0.368- 4 1.10
53 0.625 0.627 0.277- 4 1.11
54 0.539 0.654 0.379- 21 0.99
55 0.625 0.505 0.507- 5 1.10
56 0.567 0.497 0.522- 5 1.10
57 0.594 0.573 0.553- 5 1.10
58 0.632 0.785 0.523- 6 1.10
59 0.673 0.720 0.514- 6 1.10
60 0.618 0.701 0.552- 6 1.10
61 0.554 0.776 0.372- 23 0.97
62 0.665 0.800 0.342- 24 0.97
63 0.529 0.437 0.219- 14 1.49
64 0.605 0.455 0.171- 14 1.49
65 0.565 0.254 0.376- 15 1.49
66 0.508 0.343 0.358- 15 1.49
67 0.653 0.342 0.414- 16 1.49
68 0.647 0.264 0.288- 16 1.49
69 0.698 0.423 0.295- 29 1.02
70 0.687 0.385 0.198- 29 1.02
71 0.499 0.285 0.187- 30 1.02
72 0.539 0.226 0.194- 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)
0.365421960 0.566270500 0.412616810
0.361317990 0.454395200 0.557898520
0.456851210 0.494666480 0.393583600
0.626200900 0.626634890 0.350399230
0.593058410 0.532109240 0.502878300
0.637611440 0.731870210 0.504385850
0.342457570 0.539800060 0.523385910
0.426942120 0.576181540 0.408470450
0.237114590 0.542654730 0.557303910
0.195241720 0.456102430 0.698921570
0.218125380 0.396741990 0.516311770
0.582975600 0.564655100 0.388030860
0.620005940 0.715064220 0.386955880
0.576150350 0.439362090 0.248185320
0.545110270 0.304941580 0.314594380
0.643298140 0.335826330 0.316278440
0.355760990 0.596363720 0.599389610
0.287301110 0.538237170 0.516058350
0.440193720 0.611187370 0.507239200
0.439470610 0.627593080 0.325062440
0.534214130 0.604664660 0.383044190
0.582195620 0.500451280 0.320601150
0.565127850 0.730216650 0.375838370
0.647124780 0.764863010 0.316844630
0.217628070 0.464410860 0.591457630
0.212012430 0.417881200 0.405873640
0.144773850 0.495064220 0.719144270
0.588597830 0.361301780 0.291304420
0.684246300 0.381907390 0.265052780
0.521208180 0.261659370 0.227372300
0.355670960 0.530446960 0.360252630
0.350094240 0.614712350 0.395464070
0.385625230 0.614649040 0.589402760
0.352718530 0.415819080 0.508471190
0.345630580 0.440498280 0.621604510
0.397668830 0.453288770 0.567930710
0.492943380 0.503364320 0.390858510
0.447063500 0.470407110 0.330621640
0.450010340 0.459444700 0.448187520
0.471287780 0.624071660 0.513138550
0.471048730 0.626166180 0.310034970
0.235476890 0.586869330 0.637622270
0.208178720 0.570697390 0.485650210
0.188550220 0.383006410 0.713191850
0.226769430 0.485349020 0.764931190
0.261355110 0.360061880 0.522214280
0.180460000 0.352272700 0.543012150
0.239050440 0.432682760 0.369965210
0.184077350 0.441462390 0.383923050
0.143967140 0.544684490 0.734079530
0.116745820 0.481264750 0.685719680
0.659842390 0.608859120 0.368177170
0.624804640 0.627248170 0.276787330
0.538684590 0.653612260 0.378910080
0.624974810 0.505106770 0.506706500
0.566611240 0.496883320 0.522406470
0.593772210 0.572568620 0.552571440
0.632233050 0.784616090 0.522549380
0.673158380 0.720394440 0.514034090
0.618478130 0.701251580 0.551877280
0.553947220 0.775624270 0.372464890
0.665113700 0.800373910 0.341948960
0.528569720 0.437121470 0.219220830
0.605374460 0.455158270 0.170666180
0.564942350 0.254023540 0.375585010
0.508191150 0.342679760 0.357661780
0.652568190 0.341806060 0.413826730
0.647088830 0.264411330 0.288129360
0.697744400 0.422546730 0.295356350
0.687255560 0.384746270 0.197697310
0.498829040 0.284560650 0.186574540
0.538605990 0.226045700 0.193639610
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)
0.36542196 0.56627050 0.41261681
0.36131799 0.45439520 0.55789852
0.45685121 0.49466648 0.39358360
0.62620090 0.62663489 0.35039923
0.59305841 0.53210924 0.50287830
0.63761144 0.73187021 0.50438585
0.34245757 0.53980006 0.52338591
0.42694212 0.57618154 0.40847045
0.23711459 0.54265473 0.55730391
0.19524172 0.45610243 0.69892157
0.21812538 0.39674199 0.51631177
0.58297560 0.56465510 0.38803086
0.62000594 0.71506422 0.38695588
0.57615035 0.43936209 0.24818532
0.54511027 0.30494158 0.31459438
0.64329814 0.33582633 0.31627844
0.35576099 0.59636372 0.59938961
0.28730111 0.53823717 0.51605835
0.44019372 0.61118737 0.50723920
0.43947061 0.62759308 0.32506244
0.53421413 0.60466466 0.38304419
0.58219562 0.50045128 0.32060115
0.56512785 0.73021665 0.37583837
0.64712478 0.76486301 0.31684463
0.21762807 0.46441086 0.59145763
0.21201243 0.41788120 0.40587364
0.14477385 0.49506422 0.71914427
0.58859783 0.36130178 0.29130442
0.68424630 0.38190739 0.26505278
0.52120818 0.26165937 0.22737230
0.35567096 0.53044696 0.36025263
0.35009424 0.61471235 0.39546407
0.38562523 0.61464904 0.58940276
0.35271853 0.41581908 0.50847119
0.34563058 0.44049828 0.62160451
0.39766883 0.45328877 0.56793071
0.49294338 0.50336432 0.39085851
0.44706350 0.47040711 0.33062164
0.45001034 0.45944470 0.44818752
0.47128778 0.62407166 0.51313855
0.47104873 0.62616618 0.31003497
0.23547689 0.58686933 0.63762227
0.20817872 0.57069739 0.48565021
0.18855022 0.38300641 0.71319185
0.22676943 0.48534902 0.76493119
0.26135511 0.36006188 0.52221428
0.18046000 0.35227270 0.54301215
0.23905044 0.43268276 0.36996521
0.18407735 0.44146239 0.38392305
0.14396714 0.54468449 0.73407953
0.11674582 0.48126475 0.68571968
0.65984239 0.60885912 0.36817717
0.62480464 0.62724817 0.27678733
0.53868459 0.65361226 0.37891008
0.62497481 0.50510677 0.50670650
0.56661124 0.49688332 0.52240647
0.59377221 0.57256862 0.55257144
0.63223305 0.78461609 0.52254938
0.67315838 0.72039444 0.51403409
0.61847813 0.70125158 0.55187728
0.55394722 0.77562427 0.37246489
0.66511370 0.80037391 0.34194896
0.52856972 0.43712147 0.21922083
0.60537446 0.45515827 0.17066618
0.56494235 0.25402354 0.37558501
0.50819115 0.34267976 0.35766178
0.65256819 0.34180606 0.41382673
0.64708883 0.26441133 0.28812936
0.69774440 0.42254673 0.29535635
0.68725556 0.38474627 0.19769731
0.49882904 0.28456065 0.18657454
0.53860599 0.22604570 0.19363961
position of ions in cartesian coordinates (Angst):
10.96265880 11.32541000 6.18925215
10.83953970 9.08790400 8.36847780
13.70553630 9.89332960 5.90375400
18.78602700 12.53269780 5.25598845
17.79175230 10.64218480 7.54317450
19.12834320 14.63740420 7.56578775
10.27372710 10.79600120 7.85078865
12.80826360 11.52363080 6.12705675
7.11343770 10.85309460 8.35955865
5.85725160 9.12204860 10.48382355
6.54376140 7.93483980 7.74467655
17.48926800 11.29310200 5.82046290
18.60017820 14.30128440 5.80433820
17.28451050 8.78724180 3.72277980
16.35330810 6.09883160 4.71891570
19.29894420 6.71652660 4.74417660
10.67282970 11.92727440 8.99084415
8.61903330 10.76474340 7.74087525
13.20581160 12.22374740 7.60858800
13.18411830 12.55186160 4.87593660
16.02642390 12.09329320 5.74566285
17.46586860 10.00902560 4.80901725
16.95383550 14.60433300 5.63757555
19.41374340 15.29726020 4.75266945
6.52884210 9.28821720 8.87186445
6.36037290 8.35762400 6.08810460
4.34321550 9.90128440 10.78716405
17.65793490 7.22603560 4.36956630
20.52738900 7.63814780 3.97579170
15.63624540 5.23318740 3.41058450
10.67012880 10.60893920 5.40378945
10.50282720 12.29424700 5.93196105
11.56875690 12.29298080 8.84104140
10.58155590 8.31638160 7.62706785
10.36891740 8.80996560 9.32406765
11.93006490 9.06577540 8.51896065
14.78830140 10.06728640 5.86287765
13.41190500 9.40814220 4.95932460
13.50031020 9.18889400 6.72281280
14.13863340 12.48143320 7.69707825
14.13146190 12.52332360 4.65052455
7.06430670 11.73738660 9.56433405
6.24536160 11.41394780 7.28475315
5.65650660 7.66012820 10.69787775
6.80308290 9.70698040 11.47396785
7.84065330 7.20123760 7.83321420
5.41380000 7.04545400 8.14518225
7.17151320 8.65365520 5.54947815
5.52232050 8.82924780 5.75884575
4.31901420 10.89368980 11.01119295
3.50237460 9.62529500 10.28579520
19.79527170 12.17718240 5.52265755
18.74413920 12.54496340 4.15180995
16.16053770 13.07224520 5.68365120
18.74924430 10.10213540 7.60059750
16.99833720 9.93766640 7.83609705
17.81316630 11.45137240 8.28857160
18.96699150 15.69232180 7.83824070
20.19475140 14.40788880 7.71051135
18.55434390 14.02503160 8.27815920
16.61841660 15.51248540 5.58697335
19.95341100 16.00747820 5.12923440
15.85709160 8.74242940 3.28831245
18.16123380 9.10316540 2.55999270
16.94827050 5.08047080 5.63377515
15.24573450 6.85359520 5.36492670
19.57704570 6.83612120 6.20740095
19.41266490 5.28822660 4.32194040
20.93233200 8.45093460 4.43034525
20.61766680 7.69492540 2.96545965
14.96487120 5.69121300 2.79861810
16.15817970 4.52091400 2.90459415
--------------------------------------------------------------------------------------------------------
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 1508469. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7991. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. 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 2395
Maximum index for augmentation-charges 4257 (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 : 322
total energy-change (2. order) : 0.1512372E+04 (-0.4354015E+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 = 16135.80343567
-Hartree energ DENC = -21652.29787644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.15497329
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04193116
eigenvalues EBANDS = -1041.18018443
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1512.37223144 eV
energy without entropy = 1512.33030028 energy(sigma->0) = 1512.35825438
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.1258561E+04 (-0.1181594E+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 = 16135.80343567
-Hartree energ DENC = -21652.29787644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.15497329
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04620426
eigenvalues EBANDS = -2299.74573486
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 253.81095410 eV
energy without entropy = 253.76474984 energy(sigma->0) = 253.79555268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.6082049E+03 (-0.6045126E+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 = 16135.80343567
-Hartree energ DENC = -21652.29787644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.15497329
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02625305
eigenvalues EBANDS = -2907.93072600
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -354.39398824 eV
energy without entropy = -354.42024130 energy(sigma->0) = -354.40273926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7864431E+02 (-0.7830844E+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 = 16135.80343567
-Hartree energ DENC = -21652.29787644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.15497329
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03357827
eigenvalues EBANDS = -2986.58235642
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.03829345 eV
energy without entropy = -433.07187171 energy(sigma->0) = -433.04948620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1869013E+01 (-0.1865490E+01)
number of electron 183.9999988 magnetization
augmentation part 8.2861288 magnetization
Broyden mixing:
rms(total) = 0.42589E+01 rms(broyden)= 0.42564E+01
rms(prec ) = 0.44182E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16135.80343567
-Hartree energ DENC = -21652.29787644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.15497329
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03392625
eigenvalues EBANDS = -2988.45171750
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.90730655 eV
energy without entropy = -434.94123280 energy(sigma->0) = -434.91861530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4577178E+02 (-0.1481849E+02)
number of electron 183.9999993 magnetization
augmentation part 6.4091589 magnetization
Broyden mixing:
rms(total) = 0.20797E+01 rms(broyden)= 0.20790E+01
rms(prec ) = 0.21174E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1542
1.1542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16135.80343567
-Hartree energ DENC = -22077.21232569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.40382021
PAW double counting = 10130.39903372 -9984.90357349
entropy T*S EENTRO = 0.04060957
eigenvalues EBANDS = -2537.90822775
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.13552217 eV
energy without entropy = -389.17613174 energy(sigma->0) = -389.14905869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3472361E+01 (-0.1253205E+01)
number of electron 183.9999994 magnetization
augmentation part 6.1112759 magnetization
Broyden mixing:
rms(total) = 0.10350E+01 rms(broyden)= 0.10348E+01
rms(prec ) = 0.10597E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2924
1.2924 1.2924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16135.80343567
-Hartree energ DENC = -22218.10801517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.63133871
PAW double counting = 15064.38571066 -14919.63746245
entropy T*S EENTRO = 0.04498026
eigenvalues EBANDS = -2401.02485471
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.66316143 eV
energy without entropy = -385.70814169 energy(sigma->0) = -385.67815485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1426853E+01 (-0.1884746E+00)
number of electron 183.9999994 magnetization
augmentation part 6.2104066 magnetization
Broyden mixing:
rms(total) = 0.42014E+00 rms(broyden)= 0.42008E+00
rms(prec ) = 0.43905E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4895
2.3020 1.0832 1.0832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16135.80343567
-Hartree energ DENC = -22289.89367853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.57649939
PAW double counting = 17276.86942869 -17132.33774527
entropy T*S EENTRO = 0.04410941
eigenvalues EBANDS = -2331.54006321
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.23630824 eV
energy without entropy = -384.28041765 energy(sigma->0) = -384.25101138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5418342E+00 (-0.1070588E+00)
number of electron 183.9999994 magnetization
augmentation part 6.1771119 magnetization
Broyden mixing:
rms(total) = 0.10327E+00 rms(broyden)= 0.10314E+00
rms(prec ) = 0.12220E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3444
2.3139 1.1170 0.9734 0.9734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16135.80343567
-Hartree energ DENC = -22374.22557640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.86561790
PAW double counting = 18971.12142995 -18826.90895439
entropy T*S EENTRO = 0.02855539
eigenvalues EBANDS = -2250.62068774
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.69447403 eV
energy without entropy = -383.72302941 energy(sigma->0) = -383.70399249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.4957803E-01 (-0.1398884E-01)
number of electron 183.9999993 magnetization
augmentation part 6.1679748 magnetization
Broyden mixing:
rms(total) = 0.91232E-01 rms(broyden)= 0.91130E-01
rms(prec ) = 0.10881E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2081
2.2910 1.2224 0.8952 0.8952 0.7365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16135.80343567
-Hartree energ DENC = -22391.21101986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.27673854
PAW double counting = 19021.07502699 -18876.82192565
entropy T*S EENTRO = 0.03413962
eigenvalues EBANDS = -2234.04299691
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.64489600 eV
energy without entropy = -383.67903562 energy(sigma->0) = -383.65627587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.1584164E-01 (-0.1718485E-01)
number of electron 183.9999994 magnetization
augmentation part 6.1679428 magnetization
Broyden mixing:
rms(total) = 0.72771E-01 rms(broyden)= 0.72604E-01
rms(prec ) = 0.88248E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2035
2.2290 1.4545 1.1221 1.1221 0.9155 0.3781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16135.80343567
-Hartree energ DENC = -22398.68540364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.39557975
PAW double counting = 19012.72736700 -18868.43975695
entropy T*S EENTRO = 0.03731089
eigenvalues EBANDS = -2226.70929267
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.62905436 eV
energy without entropy = -383.66636525 energy(sigma->0) = -383.64149132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) : 0.2820109E-01 (-0.5838082E-02)
number of electron 183.9999994 magnetization
augmentation part 6.1697173 magnetization
Broyden mixing:
rms(total) = 0.57662E-01 rms(broyden)= 0.57565E-01
rms(prec ) = 0.70553E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2116
2.1275 2.1275 1.0759 1.0759 0.8354 0.8354 0.4035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16135.80343567
-Hartree energ DENC = -22414.13027931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.65163465
PAW double counting = 19002.26200369 -18857.91688128
entropy T*S EENTRO = 0.03910548
eigenvalues EBANDS = -2211.55157778
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60085327 eV
energy without entropy = -383.63995875 energy(sigma->0) = -383.61388843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) : 0.1442024E-01 (-0.5949593E-02)
number of electron 183.9999994 magnetization
augmentation part 6.1653736 magnetization
Broyden mixing:
rms(total) = 0.47072E-01 rms(broyden)= 0.46939E-01
rms(prec ) = 0.58711E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2766
2.5338 2.5338 1.1175 1.1175 0.9689 0.7907 0.7907 0.3602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16135.80343567
-Hartree energ DENC = -22426.85946861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.88551031
PAW double counting = 18998.04764178 -18853.67663215
entropy T*S EENTRO = 0.04296325
eigenvalues EBANDS = -2199.07158888
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.58643303 eV
energy without entropy = -383.62939628 energy(sigma->0) = -383.60075412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.8130375E-02 (-0.6836929E-02)
number of electron 183.9999993 magnetization
augmentation part 6.1636021 magnetization
Broyden mixing:
rms(total) = 0.41975E-01 rms(broyden)= 0.41704E-01
rms(prec ) = 0.49024E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2705
2.6988 2.6988 1.1499 1.1499 0.8827 0.8827 0.9623 0.6645 0.3454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16135.80343567
-Hartree energ DENC = -22445.38973647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17702340
PAW double counting = 18985.47218715 -18841.06136972
entropy T*S EENTRO = 0.03905809
eigenvalues EBANDS = -2180.86060639
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.57830266 eV
energy without entropy = -383.61736075 energy(sigma->0) = -383.59132202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.3139989E-02 (-0.2643726E-02)
number of electron 183.9999993 magnetization
augmentation part 6.1614459 magnetization
Broyden mixing:
rms(total) = 0.29148E-01 rms(broyden)= 0.29064E-01
rms(prec ) = 0.35228E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2427
3.0110 2.5653 1.1962 1.1962 1.0062 1.0062 0.8156 0.8156 0.4663 0.3487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16135.80343567
-Hartree energ DENC = -22454.23088749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28518312
PAW double counting = 18974.51303041 -18830.09338825
entropy T*S EENTRO = 0.03955401
eigenvalues EBANDS = -2172.14007570
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.58144265 eV
energy without entropy = -383.62099666 energy(sigma->0) = -383.59462732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.6622940E-02 (-0.6187634E-03)
number of electron 183.9999994 magnetization
augmentation part 6.1614535 magnetization
Broyden mixing:
rms(total) = 0.16116E-01 rms(broyden)= 0.15948E-01
rms(prec ) = 0.20996E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2892
3.6182 2.4836 1.2544 1.2544 0.8671 0.8671 1.0343 1.0343 0.9496 0.4684
0.3499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16135.80343567
-Hartree energ DENC = -22460.62806615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34193245
PAW double counting = 18961.89859786 -18817.47316628
entropy T*S EENTRO = 0.04143766
eigenvalues EBANDS = -2165.81394240
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.58806559 eV
energy without entropy = -383.62950325 energy(sigma->0) = -383.60187814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.8249232E-02 (-0.3734563E-03)
number of electron 183.9999994 magnetization
augmentation part 6.1613915 magnetization
Broyden mixing:
rms(total) = 0.11054E-01 rms(broyden)= 0.11019E-01
rms(prec ) = 0.14386E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3628
4.2586 2.4634 2.0839 0.8132 0.8132 1.1368 1.1368 0.9704 0.9704 0.8610
0.4952 0.3504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16135.80343567
-Hartree energ DENC = -22467.59004334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39487532
PAW double counting = 18951.15541782 -18806.72321914
entropy T*S EENTRO = 0.04039033
eigenvalues EBANDS = -2158.91887708
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.59631482 eV
energy without entropy = -383.63670515 energy(sigma->0) = -383.60977827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.1095998E-01 (-0.3014444E-03)
number of electron 183.9999994 magnetization
augmentation part 6.1615305 magnetization
Broyden mixing:
rms(total) = 0.14873E-01 rms(broyden)= 0.14855E-01
rms(prec ) = 0.17120E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4462
5.1798 2.5564 2.3719 1.3009 0.8652 0.8652 1.0997 1.0997 0.9247 0.9247
0.7903 0.4708 0.3506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16135.80343567
-Hartree energ DENC = -22473.53200363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42281278
PAW double counting = 18945.08749469 -18800.65438560
entropy T*S EENTRO = 0.04207085
eigenvalues EBANDS = -2153.01840515
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60727480 eV
energy without entropy = -383.64934565 energy(sigma->0) = -383.62129842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.9185904E-02 (-0.4106352E-03)
number of electron 183.9999994 magnetization
augmentation part 6.1611260 magnetization
Broyden mixing:
rms(total) = 0.89600E-02 rms(broyden)= 0.89243E-02
rms(prec ) = 0.10013E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4476
5.4438 2.6189 2.4322 1.4282 1.2261 1.2261 0.8513 0.8513 0.9978 0.9978
0.6866 0.6866 0.3505 0.4688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16135.80343567
-Hartree energ DENC = -22477.35810793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42956836
PAW double counting = 18943.35976608 -18798.92680388
entropy T*S EENTRO = 0.04285090
eigenvalues EBANDS = -2149.20887549
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.61646070 eV
energy without entropy = -383.65931160 energy(sigma->0) = -383.63074434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.4797023E-02 (-0.1250479E-03)
number of electron 183.9999994 magnetization
augmentation part 6.1604941 magnetization
Broyden mixing:
rms(total) = 0.95478E-02 rms(broyden)= 0.95233E-02
rms(prec ) = 0.10428E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4412
5.8660 2.8632 2.4489 1.3629 1.2360 1.2360 1.0067 1.0067 0.8288 0.8288
0.7090 0.7090 0.6904 0.3506 0.4751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16135.80343567
-Hartree energ DENC = -22478.29865077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42866885
PAW double counting = 18946.74240369 -18802.31034132
entropy T*S EENTRO = 0.04269954
eigenvalues EBANDS = -2148.27117897
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.62125773 eV
energy without entropy = -383.66395726 energy(sigma->0) = -383.63549091
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.2094703E-02 (-0.1864095E-04)
number of electron 183.9999994 magnetization
augmentation part 6.1606067 magnetization
Broyden mixing:
rms(total) = 0.61347E-02 rms(broyden)= 0.61329E-02
rms(prec ) = 0.67694E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5237
6.7492 3.1570 2.3974 1.7717 1.2046 1.2046 0.9181 0.9181 1.0250 1.0250
0.7995 0.7995 0.7928 0.7928 0.3505 0.4729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16135.80343567
-Hartree energ DENC = -22478.94104863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42768009
PAW double counting = 18948.51613271 -18804.08376111
entropy T*S EENTRO = 0.04304201
eigenvalues EBANDS = -2147.63053877
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.62335243 eV
energy without entropy = -383.66639444 energy(sigma->0) = -383.63769977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.4381592E-02 (-0.5681142E-04)
number of electron 183.9999994 magnetization
augmentation part 6.1607391 magnetization
Broyden mixing:
rms(total) = 0.22086E-02 rms(broyden)= 0.21788E-02
rms(prec ) = 0.26402E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5310
7.2037 3.2602 2.4154 1.7346 1.3687 1.3687 0.9288 0.9288 1.0484 1.0484
0.8116 0.8116 0.7567 0.7567 0.7605 0.3505 0.4734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16135.80343567
-Hartree energ DENC = -22479.77918173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42188051
PAW double counting = 18951.21300336 -18806.77936005
entropy T*S EENTRO = 0.04327763
eigenvalues EBANDS = -2146.79249501
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.62773402 eV
energy without entropy = -383.67101165 energy(sigma->0) = -383.64215990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.1739156E-02 (-0.1422456E-04)
number of electron 183.9999994 magnetization
augmentation part 6.1608230 magnetization
Broyden mixing:
rms(total) = 0.17521E-02 rms(broyden)= 0.17497E-02
rms(prec ) = 0.20792E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5206
7.3645 3.3535 2.2594 2.2594 0.9601 0.9601 1.2339 1.2339 1.1152 1.1152
0.8317 0.8317 0.8328 0.8328 0.6818 0.6818 0.3505 0.4730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16135.80343567
-Hartree energ DENC = -22480.04081716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41947981
PAW double counting = 18952.46825392 -18808.03445427
entropy T*S EENTRO = 0.04376297
eigenvalues EBANDS = -2146.53083970
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.62947318 eV
energy without entropy = -383.67323615 energy(sigma->0) = -383.64406083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) :-0.1173136E-02 (-0.6181158E-05)
number of electron 183.9999994 magnetization
augmentation part 6.1607110 magnetization
Broyden mixing:
rms(total) = 0.18235E-02 rms(broyden)= 0.18209E-02
rms(prec ) = 0.21279E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5998
7.8288 3.8025 2.4926 2.4926 1.4077 1.4077 0.9587 0.9587 1.1780 1.1780
1.0611 0.8441 0.8441 0.7702 0.7702 0.7886 0.7886 0.3505 0.4732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16135.80343567
-Hartree energ DENC = -22480.19299807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41778413
PAW double counting = 18952.92962404 -18808.49562299
entropy T*S EENTRO = 0.04401753
eigenvalues EBANDS = -2146.37859222
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.63064631 eV
energy without entropy = -383.67466384 energy(sigma->0) = -383.64531882
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1260205E-02 (-0.8122530E-05)
number of electron 183.9999994 magnetization
augmentation part 6.1606999 magnetization
Broyden mixing:
rms(total) = 0.13437E-02 rms(broyden)= 0.13405E-02
rms(prec ) = 0.16271E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6030
8.0238 4.3336 2.4777 2.4777 1.8995 0.9683 0.9683 1.1999 1.1999 1.0877
1.0877 0.8286 0.8286 0.8180 0.8180 0.7908 0.7138 0.7138 0.3505 0.4731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16135.80343567
-Hartree energ DENC = -22480.41096667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41572810
PAW double counting = 18953.14750272 -18808.71333991
entropy T*S EENTRO = 0.04468507
eigenvalues EBANDS = -2146.16065709
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.63190652 eV
energy without entropy = -383.67659158 energy(sigma->0) = -383.64680154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.2848660E-03 (-0.6078570E-05)
number of electron 183.9999994 magnetization
augmentation part 6.1606054 magnetization
Broyden mixing:
rms(total) = 0.95344E-03 rms(broyden)= 0.95048E-03
rms(prec ) = 0.12201E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5605
8.1501 4.4714 2.5234 2.5234 1.6828 0.9666 0.9666 1.2036 1.2036 1.1585
1.1585 0.8294 0.8294 0.8362 0.8362 0.7311 0.6765 0.6765 0.3505 0.4733
0.5230
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16135.80343567
-Hartree energ DENC = -22480.49726810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41563366
PAW double counting = 18953.51129650 -18809.07732217
entropy T*S EENTRO = 0.04503739
eigenvalues EBANDS = -2146.07470995
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.63219138 eV
energy without entropy = -383.67722878 energy(sigma->0) = -383.64720385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.8749125E-04 (-0.6673541E-06)
number of electron 183.9999994 magnetization
augmentation part 6.1606247 magnetization
Broyden mixing:
rms(total) = 0.93904E-03 rms(broyden)= 0.93850E-03
rms(prec ) = 0.12236E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5054
8.1322 4.4577 2.5173 2.5173 1.7012 0.9683 0.9683 1.1900 1.1900 1.1629
1.1629 0.8283 0.8283 0.8407 0.8407 0.6736 0.6736 0.7273 0.3505 0.4732
0.6268 0.2882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16135.80343567
-Hartree energ DENC = -22480.53904150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41531567
PAW double counting = 18953.30408947 -18808.87005237
entropy T*S EENTRO = 0.04519642
eigenvalues EBANDS = -2146.03292783
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.63227888 eV
energy without entropy = -383.67747530 energy(sigma->0) = -383.64734435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) : 0.3389294E-04 (-0.2645439E-06)
number of electron 183.9999994 magnetization
augmentation part 6.1605951 magnetization
Broyden mixing:
rms(total) = 0.10624E-02 rms(broyden)= 0.10623E-02
rms(prec ) = 0.13220E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5574
8.0581 4.4518 2.5202 2.4961 2.4961 1.8194 0.9732 0.9732 1.1884 1.1884
1.1418 1.1418 0.8339 0.8339 0.8229 0.8229 0.7713 0.7571 0.7571 0.3505
0.4731 0.4739 0.4739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16135.80343567
-Hartree energ DENC = -22480.51394627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41528343
PAW double counting = 18953.40636021 -18808.97233083
entropy T*S EENTRO = 0.04508753
eigenvalues EBANDS = -2146.05784031
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.63224498 eV
energy without entropy = -383.67733251 energy(sigma->0) = -383.64727416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) : 0.1320477E-03 (-0.1279480E-05)
number of electron 183.9999994 magnetization
augmentation part 6.1605696 magnetization
Broyden mixing:
rms(total) = 0.11513E-02 rms(broyden)= 0.11501E-02
rms(prec ) = 0.13574E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6656
8.0908 5.6803 4.4672 2.5372 2.5372 1.6168 1.4067 0.9726 0.9726 1.1797
1.0888 1.0888 0.9407 0.9407 0.8310 0.8310 0.7947 0.7444 0.7444 0.5608
0.5608 0.3505 0.4731 0.5641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16135.80343567
-Hartree energ DENC = -22480.39718563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41512966
PAW double counting = 18953.78191912 -18809.34779384
entropy T*S EENTRO = 0.04459512
eigenvalues EBANDS = -2146.17391863
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.63211294 eV
energy without entropy = -383.67670806 energy(sigma->0) = -383.64697798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) : 0.8025121E-04 (-0.6465887E-05)
number of electron 183.9999994 magnetization
augmentation part 6.1605502 magnetization
Broyden mixing:
rms(total) = 0.11421E-02 rms(broyden)= 0.11390E-02
rms(prec ) = 0.13249E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6634
8.0841 6.7918 4.4726 2.5430 2.5430 1.5012 1.5012 0.9705 0.9705 1.1310
1.0852 1.0852 0.9912 0.9912 0.8247 0.8247 0.7799 0.7277 0.7277 0.6205
0.6205 0.3505 0.4731 0.5573 0.4160
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16135.80343567
-Hartree energ DENC = -22480.23390651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41421237
PAW double counting = 18953.68170789 -18809.24733451
entropy T*S EENTRO = 0.04389491
eigenvalues EBANDS = -2146.33574809
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.63203268 eV
energy without entropy = -383.67592759 energy(sigma->0) = -383.64666432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.4865677E-05 (-0.4338371E-05)
number of electron 183.9999994 magnetization
augmentation part 6.1605502 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16135.80343567
-Hartree energ DENC = -22480.18981433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41383609
PAW double counting = 18953.56426968 -18809.12984528
entropy T*S EENTRO = 0.04371473
eigenvalues EBANDS = -2146.37932997
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.63202782 eV
energy without entropy = -383.67574255 energy(sigma->0) = -383.64659940
--------------------------------------------------------------------------------------------------------
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 -57.1609 2 -57.2349 3 -57.2662 4 -58.0056 5 -57.8939
6 -58.3377 7 -92.8707 8 -92.8797 9 -93.1013 10 -92.9375
11 -92.9075 12 -93.5958 13 -93.9373 14 -93.4267 15 -93.0147
16 -93.1745 17 -79.1802 18 -79.6699 19 -79.8647 20 -79.4695
21 -80.0007 22 -80.1727 23 -80.9433 24 -80.6053 25 -72.0905
26 -72.2924 27 -72.4609 28 -72.1931 29 -72.7007 30 -72.3247
31 -41.2979 32 -41.2149 33 -43.2742 34 -41.0505 35 -41.0151
36 -41.0700 37 -41.0923 38 -41.0933 39 -41.1061 40 -44.1761
41 -43.7172 42 -39.8807 43 -39.7934 44 -39.9572 45 -39.9510
46 -39.8746 47 -39.9244 48 -42.9893 49 -43.0263 50 -43.1348
51 -43.1608 52 -42.1045 53 -42.0382 54 -43.8438 55 -41.6885
56 -41.6387 57 -41.7326 58 -42.1505 59 -42.1255 60 -42.1029
61 -45.2405 62 -45.0328 63 -40.1548 64 -40.1475 65 -40.0937
66 -40.0592 67 -40.1068 68 -40.1074 69 -43.4393 70 -43.4044
71 -43.0522 72 -43.0659
E-fermi : -5.3041 XC(G=0): -1.0577 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4680 2.00000
2 -24.8988 2.00000
3 -24.5593 2.00000
4 -24.3605 2.00000
5 -24.0491 2.00000
6 -23.9459 2.00000
7 -23.7590 2.00000
8 -23.4198 2.00000
9 -20.8622 2.00000
10 -20.6242 2.00000
11 -20.4894 2.00000
12 -20.4432 2.00000
13 -19.8229 2.00000
14 -19.6452 2.00000
15 -17.6296 2.00000
16 -17.1366 2.00000
17 -16.7630 2.00000
18 -16.7387 2.00000
19 -16.2556 2.00000
20 -15.9511 2.00000
21 -14.2127 2.00000
22 -13.8267 2.00000
23 -13.4791 2.00000
24 -13.0546 2.00000
25 -13.0055 2.00000
26 -12.8701 2.00000
27 -12.6891 2.00000
28 -12.5830 2.00000
29 -12.2017 2.00000
30 -12.0769 2.00000
31 -11.8440 2.00000
32 -11.6839 2.00000
33 -11.5715 2.00000
34 -11.4821 2.00000
35 -11.4502 2.00000
36 -11.4118 2.00000
37 -10.9480 2.00000
38 -10.5722 2.00000
39 -10.4507 2.00000
40 -10.4013 2.00000
41 -10.1996 2.00000
42 -10.0909 2.00000
43 -9.8675 2.00000
44 -9.7977 2.00000
45 -9.7496 2.00000
46 -9.7131 2.00000
47 -9.6604 2.00000
48 -9.5809 2.00000
49 -9.5166 2.00000
50 -9.4912 2.00000
51 -9.3318 2.00000
52 -9.2113 2.00000
53 -9.1636 2.00000
54 -9.1000 2.00000
55 -8.9710 2.00000
56 -8.9082 2.00000
57 -8.8461 2.00000
58 -8.7822 2.00000
59 -8.6937 2.00000
60 -8.5327 2.00000
61 -8.5230 2.00000
62 -8.5030 2.00000
63 -8.4256 2.00000
64 -8.3315 2.00000
65 -8.2580 2.00000
66 -8.1953 2.00000
67 -8.0313 2.00000
68 -7.8520 2.00000
69 -7.8351 2.00000
70 -7.6927 2.00000
71 -7.6038 2.00000
72 -7.5012 2.00000
73 -7.4414 2.00000
74 -7.4087 2.00000
75 -7.2913 2.00000
76 -7.2371 2.00000
77 -7.2309 2.00000
78 -7.1886 2.00000
79 -7.0279 2.00000
80 -6.9234 2.00000
81 -6.7462 2.00000
82 -6.5672 2.00000
83 -6.4549 2.00000
84 -6.4300 2.00000
85 -6.2725 2.00000
86 -6.2389 2.00000
87 -6.1699 2.00000
88 -5.8152 2.00180
89 -5.7021 2.01651
90 -5.5110 2.05673
91 -5.4936 2.03756
92 -5.4354 1.88740
93 -1.0766 -0.00000
94 -0.6181 -0.00000
95 -0.4282 -0.00000
96 -0.3519 -0.00000
97 -0.3194 -0.00000
98 -0.2082 -0.00000
99 -0.1107 -0.00000
100 0.1050 0.00000
101 0.1204 0.00000
102 0.1405 0.00000
103 0.1928 0.00000
104 0.2776 0.00000
105 0.3201 0.00000
106 0.3648 0.00000
107 0.4321 0.00000
108 0.4405 0.00000
109 0.5003 0.00000
110 0.5317 0.00000
111 0.5551 0.00000
112 0.5926 0.00000
113 0.6132 0.00000
114 0.6325 0.00000
115 0.6942 0.00000
116 0.7185 0.00000
117 0.7259 0.00000
118 0.7700 0.00000
119 0.8159 0.00000
120 0.8521 0.00000
121 0.8802 0.00000
122 0.8928 0.00000
123 0.9460 0.00000
124 0.9567 0.00000
125 0.9837 0.00000
126 1.0116 0.00000
127 1.0206 0.00000
128 1.0636 0.00000
129 1.0756 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
10.154 13.502 0.001 -0.003 -0.001 -0.002 0.009 0.005
13.502 17.953 0.001 -0.004 -0.002 -0.003 0.012 0.006
0.001 0.001 -4.294 -0.002 0.001 8.403 0.004 -0.002
-0.003 -0.004 -0.002 -4.289 -0.002 0.004 8.394 0.004
-0.001 -0.002 0.001 -0.002 -4.288 -0.002 0.004 8.391
-0.002 -0.003 8.403 0.004 -0.002 -18.576 -0.008 0.005
0.009 0.012 0.004 8.394 0.004 -0.008 -18.559 -0.007
0.005 0.006 -0.002 0.004 8.391 0.005 -0.007 -18.553
total augmentation occupancy for first ion, spin component: 1
7.302 -3.100 0.057 -0.172 -0.096 0.008 -0.026 -0.015
-3.100 1.342 -0.041 0.137 0.075 -0.004 0.015 0.008
0.057 -0.041 1.595 -0.003 0.001 0.140 0.005 -0.003
-0.172 0.137 -0.003 1.600 -0.010 0.005 0.130 0.003
-0.096 0.075 0.001 -0.010 1.607 -0.003 0.003 0.126
0.008 -0.004 0.140 0.005 -0.003 0.012 0.001 -0.000
-0.026 0.015 0.005 0.130 0.003 0.001 0.011 0.000
-0.015 0.008 -0.003 0.003 0.126 -0.000 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 4680.17114 5593.39475 5862.22517 1744.20522 965.26424 -2189.55649
Hartree 6430.22151 7665.86581 8384.50983 1481.56463 794.08716 -2004.45392
E(xc) -723.16218 -723.92636 -725.17336 0.70716 0.41227 -0.20755
Local -13044.10734-15237.21588-16282.64897 -3200.69366 -1731.77459 4197.74927
n-local -65.71610 -62.72697 -66.28352 0.45993 0.44830 0.46364
augment 8.23023 9.82826 13.48181 -1.28623 -1.10222 -0.09824
Kinetic 2692.07596 2730.78157 2789.44185 -23.63062 -27.52471 -4.18134
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.5240352 -11.2360739 -11.6844498 1.3264336 -0.1895524 -0.2846177
in kB -1.6954659 -2.0002425 -2.0800623 0.2361313 -0.0337441 -0.0506676
external PRESSURE = -1.9252569 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
-----------------------------------------------------------------------------------------------
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-.826E+02 -.961E+02 -.180E+02 0.873E+02 0.102E+03 0.210E+02 -.473E+01 -.618E+01 -.300E+01 0.224E-03 0.187E-03 -.389E-03
0.345E+02 0.934E+01 0.466E+02 -.374E+02 -.938E+01 -.475E+02 0.296E+01 0.552E-01 0.910E+00 0.649E-03 -.179E-02 -.809E-03
-.320E+02 -.480E+01 0.642E+02 0.338E+02 0.548E+01 -.666E+02 -.181E+01 -.654E+00 0.242E+01 -.885E-03 -.946E-03 -.243E-03
-.130E+02 0.541E+02 -.348E+02 0.142E+02 -.563E+02 0.367E+02 -.116E+01 0.212E+01 -.190E+01 -.921E-03 0.275E-03 -.162E-02
0.330E+02 0.197E+02 -.227E+02 -.354E+02 -.181E+02 0.241E+02 0.234E+01 -.156E+01 -.137E+01 0.149E-02 -.185E-02 -.195E-02
-.375E+02 0.241E+02 -.494E+02 0.381E+02 -.238E+02 0.524E+02 -.563E+00 -.215E+00 -.301E+01 -.108E-02 -.291E-03 -.337E-03
-.324E+02 0.597E+02 0.877E+01 0.326E+02 -.626E+02 -.962E+01 -.269E+00 0.294E+01 0.846E+00 -.164E-02 0.389E-03 0.762E-05
-.757E+02 -.482E+02 -.251E+02 0.787E+02 0.539E+02 0.284E+02 -.296E+01 -.574E+01 -.327E+01 -.103E-02 -.611E-03 -.815E-04
-.474E+02 0.603E+01 0.875E+02 0.481E+02 -.567E+01 -.947E+02 -.698E+00 -.350E+00 0.720E+01 -.120E-02 -.292E-03 0.602E-04
0.598E+02 -.407E+01 0.612E+02 -.646E+02 0.726E+01 -.655E+02 0.483E+01 -.318E+01 0.427E+01 0.263E-02 -.127E-02 0.172E-02
-.313E+02 0.782E+02 0.505E+02 0.349E+02 -.833E+02 -.540E+02 -.362E+01 0.509E+01 0.351E+01 -.173E-02 0.284E-02 0.180E-02
-----------------------------------------------------------------------------------------------
-.104E+03 -.545E+02 0.593E+01 0.270E-12 0.398E-12 0.163E-12 0.104E+03 0.547E+02 -.588E+01 -.380E-01 -.123E+00 -.720E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.96266 11.32541 6.18925 -0.038967 -0.023024 0.076989
10.83954 9.08790 8.36848 -0.001878 0.033121 0.011070
13.70554 9.89333 5.90375 -0.042096 -0.034174 0.013107
18.78603 12.53270 5.25599 0.039763 0.015858 -0.020311
17.79175 10.64218 7.54317 0.009560 -0.004555 0.019113
19.12834 14.63740 7.56579 0.024812 0.003425 0.004213
10.27373 10.79600 7.85079 -0.138062 -0.063341 -0.069748
12.80826 11.52363 6.12706 0.034374 -0.089832 -0.054429
7.11344 10.85309 8.35956 -0.087836 0.015366 0.035103
5.85725 9.12205 10.48382 -0.001865 -0.014895 0.003359
6.54376 7.93484 7.74468 -0.004264 -0.004943 -0.002506
17.48927 11.29310 5.82046 0.005010 0.072091 0.024745
18.60018 14.30128 5.80434 0.018197 0.027916 -0.006068
17.28451 8.78724 3.72278 -0.045133 0.016973 0.016466
16.35331 6.09883 4.71892 -0.137922 -0.133923 -0.158771
19.29894 6.71653 4.74418 -0.132831 -0.016712 0.048554
10.67283 11.92727 8.99084 -0.022055 0.007645 0.017656
8.61903 10.76474 7.74088 0.234044 0.006684 -0.017928
13.20581 12.22375 7.60859 -0.011018 -0.016902 -0.021859
13.18412 12.55186 4.87594 -0.021884 -0.017176 -0.021096
16.02642 12.09329 5.74566 0.014561 -0.068916 0.022201
17.46587 10.00903 4.80902 -0.005935 -0.054758 -0.059720
16.95384 14.60433 5.63758 0.021175 -0.004697 -0.008112
19.41374 15.29726 4.75267 0.015811 -0.012211 -0.001334
6.52884 9.28822 8.87186 -0.008560 0.008603 -0.002080
6.36037 8.35762 6.08810 0.055489 -0.000051 -0.005366
4.34322 9.90128 10.78716 0.026344 0.022175 0.012118
17.65793 7.22604 4.36957 0.152679 0.056670 0.031420
20.52739 7.63815 3.97579 0.051571 0.049073 -0.022734
15.63625 5.23319 3.41058 0.050489 0.043736 0.097298
10.67013 10.60894 5.40379 -0.025937 0.000539 0.001230
10.50283 12.29425 5.93196 -0.028647 0.018527 -0.010003
11.56876 12.29298 8.84104 0.022279 0.005071 0.005533
10.58156 8.31638 7.62707 -0.005538 0.006451 0.003120
10.36892 8.80997 9.32407 -0.005397 -0.006139 -0.004029
11.93006 9.06578 8.51896 -0.023021 -0.001701 0.002360
14.78830 10.06729 5.86288 -0.054373 -0.065898 0.002201
13.41190 9.40814 4.95932 -0.020872 0.018699 0.025422
13.50031 9.18889 6.72281 -0.023392 -0.002645 -0.000365
14.13863 12.48143 7.69708 0.021646 -0.030735 0.003624
14.13146 12.52332 4.65052 0.046451 -0.037966 -0.009651
7.06431 11.73739 9.56433 -0.015528 -0.003312 -0.002788
6.24536 11.41395 7.28475 -0.016600 0.000668 0.010728
5.65651 7.66013 10.69788 0.007670 0.006505 0.001756
6.80308 9.70698 11.47397 0.006812 0.001974 -0.002528
7.84065 7.20124 7.83321 -0.000630 0.002881 0.000052
5.41380 7.04545 8.14518 -0.001369 0.002347 -0.002418
7.17151 8.65366 5.54948 -0.021253 -0.007124 0.013902
5.52232 8.82925 5.75885 -0.029039 0.019814 -0.012346
4.31901 10.89369 11.01119 0.005269 -0.001286 0.000089
3.50237 9.62530 10.28580 -0.018471 -0.010884 -0.012974
19.79527 12.17718 5.52266 0.014940 0.010727 0.007176
18.74414 12.54496 4.15181 0.016404 0.012993 -0.012145
16.16054 13.07225 5.68365 -0.037768 0.038647 -0.009149
18.74924 10.10214 7.60060 0.002387 0.000259 -0.000327
16.99834 9.93767 7.83610 -0.011646 0.012766 -0.011289
17.81317 11.45137 8.28857 -0.000327 0.008300 0.005509
18.96699 15.69232 7.83824 0.012343 0.001824 0.005269
20.19475 14.40789 7.71051 0.016619 0.007450 0.025907
18.55434 14.02503 8.27816 0.005759 0.000881 -0.024299
16.61842 15.51249 5.58697 0.031115 0.012639 -0.003972
19.95341 16.00748 5.12923 0.038411 0.053187 0.002794
15.85709 8.74243 3.28831 -0.003840 0.012169 0.002300
18.16123 9.10317 2.55999 0.017798 0.017786 0.002868
16.94827 5.08047 5.63378 0.018784 0.004797 0.017505
15.24573 6.85360 5.36493 -0.011914 0.021707 0.016353
19.57705 6.83612 6.20740 0.007916 0.007694 -0.005301
19.41266 5.28823 4.32194 -0.002457 0.005591 -0.004650
20.93233 8.45093 4.43035 0.006406 -0.000268 -0.002589
20.61767 7.69493 2.96546 -0.000448 0.005137 -0.011377
14.96487 5.69121 2.79862 0.013444 0.003227 0.010199
16.15818 4.52091 2.90459 -0.007558 0.027473 0.014949
-----------------------------------------------------------------------------------
total drift: 0.017592 0.001326 -0.025621
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.6320278186 eV
energy without entropy= -383.6757425493 energy(sigma->0) = -383.64659940
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.498 0.013 2.183
2 0.672 1.504 0.017 2.193
3 0.672 1.506 0.017 2.195
4 0.671 1.495 0.013 2.179
5 0.672 1.505 0.017 2.194
6 0.671 1.505 0.017 2.194
7 0.667 0.957 0.331 1.954
8 0.673 0.962 0.316 1.951
9 0.674 0.968 0.278 1.919
10 0.679 0.981 0.236 1.896
11 0.680 0.980 0.236 1.896
12 0.664 0.959 0.337 1.960
13 0.672 0.959 0.317 1.949
14 0.671 0.964 0.276 1.911
15 0.678 0.981 0.237 1.896
16 0.679 0.979 0.239 1.896
17 1.245 2.948 0.011 4.203
18 1.233 2.980 0.004 4.217
19 1.244 2.945 0.010 4.198
20 1.247 2.941 0.011 4.199
21 1.244 2.950 0.010 4.204
22 1.230 2.989 0.004 4.222
23 1.239 2.962 0.009 4.210
24 1.245 2.945 0.011 4.201
25 0.976 2.187 0.006 3.169
26 0.962 2.239 0.014 3.215
27 0.965 2.231 0.014 3.210
28 0.974 2.197 0.006 3.177
29 0.959 2.245 0.014 3.218
30 0.962 2.237 0.014 3.212
31 0.159 0.002 0.000 0.162
32 0.159 0.002 0.000 0.161
33 0.149 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.162 0.002 0.000 0.165
38 0.161 0.002 0.000 0.164
39 0.162 0.002 0.000 0.164
40 0.154 0.006 0.000 0.160
41 0.153 0.006 0.000 0.159
42 0.152 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.151 0.001 0.000 0.152
47 0.152 0.001 0.000 0.152
48 0.160 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
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 0.160
54 0.145 0.006 0.000 0.151
55 0.161 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.153 0.006 0.000 0.159
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.153
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.153
69 0.161 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 33.08 55.81 3.04 91.93
total amount of memory used by VASP MPI-rank0 1508469. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7991. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 317.177
User time (sec): 311.951
System time (sec): 5.226
Elapsed time (sec): 317.472
Maximum memory used (kb): 2894256.
Average memory used (kb): N/A
Minor page faults: 233068
Major page faults: 0
Voluntary context switches: 4906