./iterations/neb0_image01_iter17_OUTCAR.out output for 43: 3.6A-->1.6A 715(amd-3) Si-CH2H...H2HC-Si two dimer closed (TSS)
Status:
finished
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 01:27:38
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 0.349 0.560 0.422- 31 1.10 32 1.11 8 1.86 7 1.88
2 0.362 0.451 0.568- 35 1.10 36 1.10 34 1.10 7 1.87
3 0.454 0.544 0.411- 39 1.10 38 1.10 37 1.10 8 1.87
4 0.593 0.323 0.310- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.529 0.365 0.464- 56 1.10 55 1.10 57 1.10 12 1.87
6 0.516 0.223 0.269- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.330 0.527 0.533- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.404 0.602 0.417- 20 1.66 19 1.68 1 1.86 3 1.87
9 0.225 0.510 0.555- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.169 0.427 0.679- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.221 0.362 0.523- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.588 0.356 0.427- 22 1.65 21 1.66 5 1.87 4 1.88
13 0.577 0.234 0.292- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.654 0.476 0.461- 64 1.49 63 1.49 22 1.65 28 1.73
15 0.645 0.585 0.598- 66 1.49 65 1.49 30 1.73 28 1.76
16 0.615 0.611 0.409- 68 1.49 67 1.50 29 1.72 28 1.75
17 0.333 0.587 0.608- 33 0.98 7 1.65
18 0.277 0.505 0.525- 9 1.64 7 1.65
19 0.406 0.646 0.513- 40 0.97 8 1.68
20 0.405 0.653 0.330- 41 0.97 8 1.66
21 0.617 0.307 0.495- 54 0.98 12 1.66
22 0.611 0.431 0.432- 14 1.65 12 1.65
23 0.592 0.195 0.387- 61 0.97 13 1.68
24 0.606 0.197 0.212- 62 0.97 13 1.67
25 0.205 0.432 0.587- 9 1.75 10 1.75 11 1.76
26 0.222 0.374 0.409- 49 1.02 48 1.02 11 1.72
27 0.122 0.476 0.672- 50 1.02 51 1.02 10 1.73
28 0.639 0.557 0.488- 14 1.73 16 1.75 15 1.76
29 0.626 0.592 0.299- 69 1.02 70 1.02 16 1.72
30 0.698 0.605 0.635- 72 1.02 71 1.02 15 1.73
31 0.349 0.519 0.372- 1 1.10
32 0.324 0.597 0.400- 1 1.11
33 0.357 0.619 0.595- 17 0.98
34 0.359 0.410 0.520- 2 1.10
35 0.349 0.433 0.633- 2 1.10
36 0.398 0.462 0.576- 2 1.10
37 0.485 0.572 0.410- 3 1.10
38 0.452 0.514 0.350- 3 1.10
39 0.455 0.510 0.469- 3 1.10
40 0.431 0.676 0.523- 19 0.97
41 0.433 0.662 0.301- 20 0.97
42 0.219 0.556 0.633- 9 1.49
43 0.199 0.537 0.478- 9 1.49
44 0.156 0.356 0.687- 10 1.49
45 0.192 0.452 0.761- 10 1.49
46 0.267 0.340 0.548- 11 1.49
47 0.188 0.308 0.543- 11 1.49
48 0.249 0.398 0.381- 26 1.02
49 0.194 0.385 0.375- 26 1.02
50 0.122 0.523 0.695- 27 1.02
51 0.099 0.470 0.622- 27 1.02
52 0.573 0.355 0.264- 4 1.10
53 0.628 0.328 0.291- 4 1.10
54 0.615 0.260 0.478- 21 0.98
55 0.510 0.398 0.419- 5 1.10
56 0.527 0.387 0.531- 5 1.10
57 0.512 0.316 0.466- 5 1.10
58 0.507 0.170 0.264- 6 1.10
59 0.507 0.247 0.205- 6 1.10
60 0.495 0.246 0.321- 6 1.10
61 0.595 0.147 0.384- 23 0.97
62 0.593 0.193 0.154- 24 0.97
63 0.676 0.447 0.542- 14 1.49
64 0.686 0.476 0.384- 14 1.49
65 0.618 0.647 0.605- 15 1.49
66 0.629 0.532 0.660- 15 1.49
67 0.565 0.610 0.417- 16 1.50
68 0.632 0.680 0.427- 16 1.49
69 0.610 0.553 0.269- 29 1.02
70 0.658 0.595 0.275- 29 1.02
71 0.719 0.567 0.652- 30 1.02
72 0.715 0.644 0.607- 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)
0.349255860 0.559863760 0.421635070
0.361866140 0.450905730 0.568089570
0.453583270 0.544427340 0.411166750
0.592703010 0.322777060 0.310237070
0.528659160 0.365072180 0.463829680
0.515844610 0.223062310 0.268731330
0.330183790 0.526834780 0.532676840
0.404475970 0.602023120 0.417379220
0.224918650 0.510481280 0.555338770
0.169298600 0.427476170 0.678656030
0.220932790 0.361760830 0.522779520
0.587916980 0.356330790 0.427213090
0.576740630 0.233695860 0.292339480
0.654306250 0.476202770 0.460896040
0.645172320 0.584873180 0.598311380
0.614857890 0.610911360 0.408807020
0.333479290 0.587116090 0.607921190
0.277269710 0.504946870 0.524705380
0.406134920 0.646331590 0.512530850
0.404810440 0.653078730 0.329735760
0.616535920 0.307253220 0.495263560
0.610569110 0.431384030 0.432229490
0.592062300 0.195059430 0.386585740
0.606452610 0.196670250 0.212464700
0.205328620 0.431750050 0.586789590
0.222135750 0.374276760 0.409222650
0.121786480 0.475819060 0.671504460
0.638803910 0.557265300 0.487978370
0.625961070 0.591658570 0.299269300
0.698102330 0.604712970 0.634686880
0.348824700 0.519440660 0.371582660
0.324308090 0.597011630 0.399630030
0.357253330 0.619290200 0.594868730
0.358541380 0.409900590 0.519598920
0.349202580 0.432846060 0.632601510
0.397576820 0.461902340 0.576364610
0.485366800 0.572053560 0.410399250
0.452186710 0.513819200 0.350220540
0.454545900 0.510241120 0.468596780
0.431328170 0.675769830 0.522807080
0.433161190 0.661691460 0.300832960
0.219201300 0.556161210 0.633336310
0.199458020 0.537080300 0.477605960
0.156426800 0.355771730 0.686803290
0.192352390 0.451821400 0.760539480
0.266857850 0.340085710 0.547703710
0.187798500 0.308363840 0.543121450
0.248602070 0.398177300 0.381246130
0.193659570 0.384851710 0.375204990
0.121607090 0.523433310 0.695224910
0.099132170 0.469841700 0.621721970
0.573281260 0.354538750 0.264288950
0.628029250 0.327901150 0.290647560
0.615002610 0.260134570 0.477742880
0.509522580 0.398062350 0.419283120
0.527431460 0.386506280 0.531362020
0.511868710 0.316161130 0.466173700
0.506536170 0.169941710 0.264083150
0.506585870 0.247217940 0.205358340
0.495424320 0.245952960 0.321483700
0.594746840 0.146721290 0.384324840
0.593270510 0.192692500 0.153730240
0.676313580 0.447427670 0.541523970
0.686008050 0.475794930 0.384215200
0.617769730 0.646995550 0.604946840
0.628920330 0.531937570 0.660019710
0.565084510 0.610120540 0.416614780
0.631873410 0.679735370 0.426981890
0.609586480 0.553250380 0.269298770
0.657584970 0.595181800 0.275057130
0.719440770 0.567490430 0.652494960
0.715010770 0.643785100 0.607468500
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)
0.34925586 0.55986376 0.42163507
0.36186614 0.45090573 0.56808957
0.45358327 0.54442734 0.41116675
0.59270301 0.32277706 0.31023707
0.52865916 0.36507218 0.46382968
0.51584461 0.22306231 0.26873133
0.33018379 0.52683478 0.53267684
0.40447597 0.60202312 0.41737922
0.22491865 0.51048128 0.55533877
0.16929860 0.42747617 0.67865603
0.22093279 0.36176083 0.52277952
0.58791698 0.35633079 0.42721309
0.57674063 0.23369586 0.29233948
0.65430625 0.47620277 0.46089604
0.64517232 0.58487318 0.59831138
0.61485789 0.61091136 0.40880702
0.33347929 0.58711609 0.60792119
0.27726971 0.50494687 0.52470538
0.40613492 0.64633159 0.51253085
0.40481044 0.65307873 0.32973576
0.61653592 0.30725322 0.49526356
0.61056911 0.43138403 0.43222949
0.59206230 0.19505943 0.38658574
0.60645261 0.19667025 0.21246470
0.20532862 0.43175005 0.58678959
0.22213575 0.37427676 0.40922265
0.12178648 0.47581906 0.67150446
0.63880391 0.55726530 0.48797837
0.62596107 0.59165857 0.29926930
0.69810233 0.60471297 0.63468688
0.34882470 0.51944066 0.37158266
0.32430809 0.59701163 0.39963003
0.35725333 0.61929020 0.59486873
0.35854138 0.40990059 0.51959892
0.34920258 0.43284606 0.63260151
0.39757682 0.46190234 0.57636461
0.48536680 0.57205356 0.41039925
0.45218671 0.51381920 0.35022054
0.45454590 0.51024112 0.46859678
0.43132817 0.67576983 0.52280708
0.43316119 0.66169146 0.30083296
0.21920130 0.55616121 0.63333631
0.19945802 0.53708030 0.47760596
0.15642680 0.35577173 0.68680329
0.19235239 0.45182140 0.76053948
0.26685785 0.34008571 0.54770371
0.18779850 0.30836384 0.54312145
0.24860207 0.39817730 0.38124613
0.19365957 0.38485171 0.37520499
0.12160709 0.52343331 0.69522491
0.09913217 0.46984170 0.62172197
0.57328126 0.35453875 0.26428895
0.62802925 0.32790115 0.29064756
0.61500261 0.26013457 0.47774288
0.50952258 0.39806235 0.41928312
0.52743146 0.38650628 0.53136202
0.51186871 0.31616113 0.46617370
0.50653617 0.16994171 0.26408315
0.50658587 0.24721794 0.20535834
0.49542432 0.24595296 0.32148370
0.59474684 0.14672129 0.38432484
0.59327051 0.19269250 0.15373024
0.67631358 0.44742767 0.54152397
0.68600805 0.47579493 0.38421520
0.61776973 0.64699555 0.60494684
0.62892033 0.53193757 0.66001971
0.56508451 0.61012054 0.41661478
0.63187341 0.67973537 0.42698189
0.60958648 0.55325038 0.26929877
0.65758497 0.59518180 0.27505713
0.71944077 0.56749043 0.65249496
0.71501077 0.64378510 0.60746850
position of ions in cartesian coordinates (Angst):
10.47767580 11.19727520 6.32452605
10.85598420 9.01811460 8.52134355
13.60749810 10.88854680 6.16750125
17.78109030 6.45554120 4.65355605
15.85977480 7.30144360 6.95744520
15.47533830 4.46124620 4.03096995
9.90551370 10.53669560 7.99015260
12.13427910 12.04046240 6.26068830
6.74755950 10.20962560 8.33008155
5.07895800 8.54952340 10.17984045
6.62798370 7.23521660 7.84169280
17.63750940 7.12661580 6.40819635
17.30221890 4.67391720 4.38509220
19.62918750 9.52405540 6.91344060
19.35516960 11.69746360 8.97467070
18.44573670 12.21822720 6.13210530
10.00437870 11.74232180 9.11881785
8.31809130 10.09893740 7.87058070
12.18404760 12.92663180 7.68796275
12.14431320 13.06157460 4.94603640
18.49607760 6.14506440 7.42895340
18.31707330 8.62768060 6.48344235
17.76186900 3.90118860 5.79878610
18.19357830 3.93340500 3.18697050
6.15985860 8.63500100 8.80184385
6.66407250 7.48553520 6.13833975
3.65359440 9.51638120 10.07256690
19.16411730 11.14530600 7.31967555
18.77883210 11.83317140 4.48903950
20.94306990 12.09425940 9.52030320
10.46474100 10.38881320 5.57373990
9.72924270 11.94023260 5.99445045
10.71759990 12.38580400 8.92303095
10.75624140 8.19801180 7.79398380
10.47607740 8.65692120 9.48902265
11.92730460 9.23804680 8.64546915
14.56100400 11.44107120 6.15598875
13.56560130 10.27638400 5.25330810
13.63637700 10.20482240 7.02895170
12.93984510 13.51539660 7.84210620
12.99483570 13.23382920 4.51249440
6.57603900 11.12322420 9.50004465
5.98374060 10.74160600 7.16408940
4.69280400 7.11543460 10.30204935
5.77057170 9.03642800 11.40809220
8.00573550 6.80171420 8.21555565
5.63395500 6.16727680 8.14682175
7.45806210 7.96354600 5.71869195
5.80978710 7.69703420 5.62807485
3.64821270 10.46866620 10.42837365
2.97396510 9.39683400 9.32582955
17.19843780 7.09077500 3.96433425
18.84087750 6.55802300 4.35971340
18.45007830 5.20269140 7.16614320
15.28567740 7.96124700 6.28924680
15.82294380 7.73012560 7.97043030
15.35606130 6.32322260 6.99260550
15.19608510 3.39883420 3.96124725
15.19757610 4.94435880 3.08037510
14.86272960 4.91905920 4.82225550
17.84240520 2.93442580 5.76487260
17.79811530 3.85385000 2.30595360
20.28940740 8.94855340 8.12285955
20.58024150 9.51589860 5.76322800
18.53309190 12.93991100 9.07420260
18.86760990 10.63875140 9.90029565
16.95253530 12.20241080 6.24922170
18.95620230 13.59470740 6.40472835
18.28759440 11.06500760 4.03948155
19.72754910 11.90363600 4.12585695
21.58322310 11.34980860 9.78742440
21.45032310 12.87570200 9.11202750
--------------------------------------------------------------------------------------------------------
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 1508450. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7972. 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 2384
Maximum index for augmentation-charges 4252 (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 : 306
total energy-change (2. order) : 0.1616741E+04 (-0.4227514E+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 = 14261.56492122
-Hartree energ DENC = -19780.16104156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.60536840
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.02135447
eigenvalues EBANDS = -934.09701861
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1616.74082717 eV
energy without entropy = 1616.76218163 energy(sigma->0) = 1616.74794532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1320517E+04 (-0.1243351E+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 = 14261.56492122
-Hartree energ DENC = -19780.16104156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.60536840
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05101957
eigenvalues EBANDS = -2254.68641779
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 296.22380203 eV
energy without entropy = 296.17278245 energy(sigma->0) = 296.20679550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.6542763E+03 (-0.6507174E+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 = 14261.56492122
-Hartree energ DENC = -19780.16104156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.60536840
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01629230
eigenvalues EBANDS = -2908.92802904
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -358.05253649 eV
energy without entropy = -358.06882879 energy(sigma->0) = -358.05796726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7546729E+02 (-0.7516424E+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 = 14261.56492122
-Hartree energ DENC = -19780.16104156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.60536840
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03027714
eigenvalues EBANDS = -2984.40930884
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.51983145 eV
energy without entropy = -433.55010859 energy(sigma->0) = -433.52992383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1711552E+01 (-0.1708678E+01)
number of electron 183.9999970 magnetization
augmentation part 8.2945788 magnetization
Broyden mixing:
rms(total) = 0.42657E+01 rms(broyden)= 0.42631E+01
rms(prec ) = 0.44260E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.56492122
-Hartree energ DENC = -19780.16104156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.60536840
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03046693
eigenvalues EBANDS = -2986.12105054
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.23138336 eV
energy without entropy = -435.26185029 energy(sigma->0) = -435.24153901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4608248E+02 (-0.1504645E+02)
number of electron 183.9999968 magnetization
augmentation part 6.3963680 magnetization
Broyden mixing:
rms(total) = 0.20827E+01 rms(broyden)= 0.20820E+01
rms(prec ) = 0.21207E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1491
1.1491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.56492122
-Hartree energ DENC = -20207.14328987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.95547956
PAW double counting = 10126.49594611 -9981.01379678
entropy T*S EENTRO = 0.04122352
eigenvalues EBANDS = -2533.29109373
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.14890437 eV
energy without entropy = -389.19012789 energy(sigma->0) = -389.16264555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3529891E+01 (-0.1237776E+01)
number of electron 183.9999968 magnetization
augmentation part 6.1026558 magnetization
Broyden mixing:
rms(total) = 0.10413E+01 rms(broyden)= 0.10410E+01
rms(prec ) = 0.10664E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2891
1.2891 1.2891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.56492122
-Hartree energ DENC = -20347.26033446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.17625961
PAW double counting = 15030.22011608 -14885.45701195
entropy T*S EENTRO = 0.04142302
eigenvalues EBANDS = -2397.14609204
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.61901293 eV
energy without entropy = -385.66043595 energy(sigma->0) = -385.63282060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1454962E+01 (-0.2320681E+00)
number of electron 183.9999968 magnetization
augmentation part 6.1981489 magnetization
Broyden mixing:
rms(total) = 0.43143E+00 rms(broyden)= 0.43135E+00
rms(prec ) = 0.45093E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4687
2.2583 1.0739 1.0739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.56492122
-Hartree energ DENC = -20418.49667121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.19879681
PAW double counting = 17257.91024711 -17113.35841292
entropy T*S EENTRO = 0.02950015
eigenvalues EBANDS = -2328.25413786
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.16405111 eV
energy without entropy = -384.19355126 energy(sigma->0) = -384.17388449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5539287E+00 (-0.1326820E+00)
number of electron 183.9999969 magnetization
augmentation part 6.1704633 magnetization
Broyden mixing:
rms(total) = 0.10839E+00 rms(broyden)= 0.10825E+00
rms(prec ) = 0.12717E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3311
2.3072 1.0591 0.9791 0.9791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.56492122
-Hartree energ DENC = -20497.54687869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.34271579
PAW double counting = 18907.56534391 -18763.31117952
entropy T*S EENTRO = 0.01263110
eigenvalues EBANDS = -2252.47938179
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.61012240 eV
energy without entropy = -383.62275350 energy(sigma->0) = -383.61433276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.6221490E-01 (-0.1139530E-01)
number of electron 183.9999969 magnetization
augmentation part 6.1572821 magnetization
Broyden mixing:
rms(total) = 0.78407E-01 rms(broyden)= 0.78379E-01
rms(prec ) = 0.94650E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3446
2.2172 1.4485 1.0890 1.0890 0.8795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.56492122
-Hartree energ DENC = -20516.19947216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.92082139
PAW double counting = 19009.28915300 -18865.00756442
entropy T*S EENTRO = 0.01941857
eigenvalues EBANDS = -2234.37689069
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54790750 eV
energy without entropy = -383.56732607 energy(sigma->0) = -383.55438035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.3820506E-01 (-0.7507628E-02)
number of electron 183.9999970 magnetization
augmentation part 6.1587771 magnetization
Broyden mixing:
rms(total) = 0.53739E-01 rms(broyden)= 0.53650E-01
rms(prec ) = 0.68739E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3195
2.1441 1.7096 1.1780 1.1780 0.9016 0.8058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.56492122
-Hartree energ DENC = -20533.33665377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.21898608
PAW double counting = 18986.30682788 -18841.93873878
entropy T*S EENTRO = 0.04148006
eigenvalues EBANDS = -2217.60823071
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50970243 eV
energy without entropy = -383.55118249 energy(sigma->0) = -383.52352912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 380
total energy-change (2. order) : 0.1216880E-01 (-0.6282934E-02)
number of electron 183.9999969 magnetization
augmentation part 6.1546261 magnetization
Broyden mixing:
rms(total) = 0.71694E-01 rms(broyden)= 0.71507E-01
rms(prec ) = 0.82736E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2191
2.0254 2.0254 1.0420 1.0420 0.9890 0.9890 0.4205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.56492122
-Hartree energ DENC = -20546.08274554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.48272072
PAW double counting = 18986.21089811 -18841.81508383
entropy T*S EENTRO = 0.03801265
eigenvalues EBANDS = -2205.13796256
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49753363 eV
energy without entropy = -383.53554628 energy(sigma->0) = -383.51020451
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.6999623E-02 (-0.5543090E-02)
number of electron 183.9999969 magnetization
augmentation part 6.1526418 magnetization
Broyden mixing:
rms(total) = 0.34880E-01 rms(broyden)= 0.34594E-01
rms(prec ) = 0.46881E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2627
2.3335 2.3335 1.1607 1.1607 0.9159 0.9260 0.9260 0.3455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.56492122
-Hartree energ DENC = -20551.85280794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.59511833
PAW double counting = 18986.92045157 -18842.51375350
entropy T*S EENTRO = 0.04101525
eigenvalues EBANDS = -2199.48718454
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49053401 eV
energy without entropy = -383.53154926 energy(sigma->0) = -383.50420576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.3111964E-03 (-0.3844084E-02)
number of electron 183.9999969 magnetization
augmentation part 6.1519640 magnetization
Broyden mixing:
rms(total) = 0.52764E-01 rms(broyden)= 0.52586E-01
rms(prec ) = 0.61547E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2865
2.6949 2.6949 1.0674 1.0674 1.0754 1.0754 0.8006 0.8006 0.3014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.56492122
-Hartree energ DENC = -20564.49580521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.78519484
PAW double counting = 18972.12634949 -18827.68449676
entropy T*S EENTRO = 0.03822943
eigenvalues EBANDS = -2187.06694382
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49084520 eV
energy without entropy = -383.52907464 energy(sigma->0) = -383.50358835
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.8573078E-04 (-0.2785454E-02)
number of electron 183.9999969 magnetization
augmentation part 6.1507463 magnetization
Broyden mixing:
rms(total) = 0.33134E-01 rms(broyden)= 0.32934E-01
rms(prec ) = 0.38831E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2344
2.9723 2.6195 1.1000 1.1000 1.0864 1.0864 0.9923 0.7459 0.3208 0.3208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.56492122
-Hartree energ DENC = -20574.70687191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.94006228
PAW double counting = 18953.13024960 -18808.66801774
entropy T*S EENTRO = 0.03953504
eigenvalues EBANDS = -2177.03234356
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49075947 eV
energy without entropy = -383.53029451 energy(sigma->0) = -383.50393782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.3982335E-02 (-0.1479387E-02)
number of electron 183.9999969 magnetization
augmentation part 6.1497706 magnetization
Broyden mixing:
rms(total) = 0.15689E-01 rms(broyden)= 0.15583E-01
rms(prec ) = 0.21073E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2606
3.4323 2.4930 1.0397 1.0397 1.2119 1.2119 1.0143 1.0143 0.7715 0.3360
0.3021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.56492122
-Hartree energ DENC = -20579.20997110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.99613823
PAW double counting = 18947.92406743 -18803.45824439
entropy T*S EENTRO = 0.03860711
eigenvalues EBANDS = -2172.59196590
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49474181 eV
energy without entropy = -383.53334892 energy(sigma->0) = -383.50761085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.1093867E-01 (-0.2833081E-03)
number of electron 183.9999969 magnetization
augmentation part 6.1491094 magnetization
Broyden mixing:
rms(total) = 0.10002E-01 rms(broyden)= 0.99902E-02
rms(prec ) = 0.13992E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3116
3.6987 2.4782 1.4341 1.4341 1.1567 1.1567 0.9653 0.9653 1.0639 0.7490
0.3296 0.3071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.56492122
-Hartree energ DENC = -20586.01482870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.06290260
PAW double counting = 18938.64850485 -18794.17844623
entropy T*S EENTRO = 0.03864938
eigenvalues EBANDS = -2165.86908920
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50568048 eV
energy without entropy = -383.54432986 energy(sigma->0) = -383.51856361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1324811E-01 (-0.2852964E-03)
number of electron 183.9999969 magnetization
augmentation part 6.1490478 magnetization
Broyden mixing:
rms(total) = 0.15681E-01 rms(broyden)= 0.15661E-01
rms(prec ) = 0.18303E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4116
4.8263 2.4456 2.3042 1.1618 1.1618 1.1176 1.1176 0.9541 0.9541 0.9426
0.7261 0.3345 0.3041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.56492122
-Hartree energ DENC = -20591.42918544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08777047
PAW double counting = 18931.15515838 -18786.68338592
entropy T*S EENTRO = 0.03831493
eigenvalues EBANDS = -2160.49422782
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51892859 eV
energy without entropy = -383.55724353 energy(sigma->0) = -383.53170024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.8046381E-02 (-0.2257596E-03)
number of electron 183.9999969 magnetization
augmentation part 6.1488930 magnetization
Broyden mixing:
rms(total) = 0.72670E-02 rms(broyden)= 0.71430E-02
rms(prec ) = 0.85294E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4666
5.5891 2.6913 2.3987 1.2174 1.2174 1.1265 1.0934 1.0934 0.9606 0.9606
0.7726 0.7726 0.3348 0.3039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.56492122
-Hartree energ DENC = -20595.88040634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11278852
PAW double counting = 18924.66276170 -18780.18904573
entropy T*S EENTRO = 0.03942313
eigenvalues EBANDS = -2156.07912307
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52697497 eV
energy without entropy = -383.56639810 energy(sigma->0) = -383.54011602
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.6142925E-02 (-0.6834519E-04)
number of electron 183.9999969 magnetization
augmentation part 6.1488690 magnetization
Broyden mixing:
rms(total) = 0.76431E-02 rms(broyden)= 0.76353E-02
rms(prec ) = 0.86129E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4608
5.8424 2.7341 2.5015 1.2257 1.2257 1.0044 1.0044 1.1741 1.0495 1.0495
0.8769 0.8769 0.7087 0.3346 0.3040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.56492122
-Hartree energ DENC = -20597.51857173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11265544
PAW double counting = 18925.96287454 -18781.48896537
entropy T*S EENTRO = 0.03950318
eigenvalues EBANDS = -2154.44724076
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53311790 eV
energy without entropy = -383.57262108 energy(sigma->0) = -383.54628563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.4918922E-02 (-0.4861730E-04)
number of electron 183.9999969 magnetization
augmentation part 6.1488410 magnetization
Broyden mixing:
rms(total) = 0.23277E-02 rms(broyden)= 0.22943E-02
rms(prec ) = 0.29536E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5274
6.4698 3.0808 2.4269 1.4748 1.4748 1.1018 1.1018 1.1995 1.0337 1.0337
0.8718 0.8718 0.8483 0.8103 0.3346 0.3040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.56492122
-Hartree energ DENC = -20598.14848019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10723390
PAW double counting = 18931.42492798 -18786.95128078
entropy T*S EENTRO = 0.03912104
eigenvalues EBANDS = -2153.81618558
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53803682 eV
energy without entropy = -383.57715786 energy(sigma->0) = -383.55107717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.4188528E-02 (-0.2339347E-04)
number of electron 183.9999969 magnetization
augmentation part 6.1487514 magnetization
Broyden mixing:
rms(total) = 0.26546E-02 rms(broyden)= 0.26455E-02
rms(prec ) = 0.30216E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5945
7.3430 3.4677 2.2807 2.2807 1.2307 1.2307 1.1484 1.1484 0.9594 0.9594
0.9373 0.9373 0.8947 0.8947 0.7552 0.3346 0.3040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.56492122
-Hartree energ DENC = -20598.75969954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10103611
PAW double counting = 18934.51877074 -18790.04439937
entropy T*S EENTRO = 0.03899830
eigenvalues EBANDS = -2153.20355841
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54222535 eV
energy without entropy = -383.58122365 energy(sigma->0) = -383.55522478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.2014959E-02 (-0.7538843E-05)
number of electron 183.9999969 magnetization
augmentation part 6.1487079 magnetization
Broyden mixing:
rms(total) = 0.21058E-02 rms(broyden)= 0.21055E-02
rms(prec ) = 0.23755E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6603
7.8190 3.9031 2.4418 2.4418 1.4309 1.4309 1.0866 1.0866 1.0200 1.0200
1.0636 1.0636 0.8848 0.8848 0.9208 0.7487 0.3346 0.3040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.56492122
-Hartree energ DENC = -20599.03009542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09770120
PAW double counting = 18934.97954145 -18790.50457508
entropy T*S EENTRO = 0.03902189
eigenvalues EBANDS = -2152.93246115
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54424031 eV
energy without entropy = -383.58326220 energy(sigma->0) = -383.55724760
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.1410161E-02 (-0.1166755E-04)
number of electron 183.9999969 magnetization
augmentation part 6.1486339 magnetization
Broyden mixing:
rms(total) = 0.10924E-02 rms(broyden)= 0.10803E-02
rms(prec ) = 0.12133E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6381
7.8650 4.0747 2.3833 2.3833 1.5109 1.5109 1.0520 1.0520 1.1928 1.1928
1.0215 0.9072 0.9072 0.9388 0.9388 0.7775 0.7775 0.3346 0.3040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.56492122
-Hartree energ DENC = -20599.10719974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09509670
PAW double counting = 18934.14121380 -18789.66607031
entropy T*S EENTRO = 0.03916175
eigenvalues EBANDS = -2152.85447949
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54565047 eV
energy without entropy = -383.58481222 energy(sigma->0) = -383.55870439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.3983753E-03 (-0.1243814E-05)
number of electron 183.9999969 magnetization
augmentation part 6.1486281 magnetization
Broyden mixing:
rms(total) = 0.71627E-03 rms(broyden)= 0.71550E-03
rms(prec ) = 0.80163E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7049
8.2444 4.7195 2.5559 2.5559 1.6747 1.6747 1.0834 1.0834 1.3206 1.0813
1.0813 1.0654 1.0654 0.9001 0.9001 0.8513 0.8513 0.7504 0.3346 0.3040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.56492122
-Hartree energ DENC = -20599.10322546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09440087
PAW double counting = 18933.73522018 -18789.26030871
entropy T*S EENTRO = 0.03909713
eigenvalues EBANDS = -2152.85785967
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54604885 eV
energy without entropy = -383.58514598 energy(sigma->0) = -383.55908122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.3775437E-03 (-0.2469893E-05)
number of electron 183.9999969 magnetization
augmentation part 6.1486664 magnetization
Broyden mixing:
rms(total) = 0.54176E-03 rms(broyden)= 0.54059E-03
rms(prec ) = 0.61974E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7107
8.3776 5.0593 2.6090 2.6090 1.8201 1.8201 1.0873 1.0873 1.3702 1.1131
1.1131 0.9112 0.9112 1.0183 1.0183 0.8779 0.8779 0.8468 0.7578 0.3346
0.3040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.56492122
-Hartree energ DENC = -20599.10831926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09357234
PAW double counting = 18933.59847079 -18789.12356072
entropy T*S EENTRO = 0.03907378
eigenvalues EBANDS = -2152.85229013
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54642639 eV
energy without entropy = -383.58550017 energy(sigma->0) = -383.55945098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.1208632E-03 (-0.3244049E-06)
number of electron 183.9999969 magnetization
augmentation part 6.1486550 magnetization
Broyden mixing:
rms(total) = 0.31933E-03 rms(broyden)= 0.31892E-03
rms(prec ) = 0.36783E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7194
8.5343 5.3770 2.6935 2.6935 1.8350 1.8350 1.0964 1.0964 1.2216 1.2216
0.3040 0.3346 1.0660 1.0660 1.1028 1.1028 0.9191 0.9191 0.9844 0.8925
0.7516 0.7802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.56492122
-Hartree energ DENC = -20599.12205217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09386140
PAW double counting = 18933.60465559 -18789.12982048
entropy T*S EENTRO = 0.03909154
eigenvalues EBANDS = -2152.83890994
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54654725 eV
energy without entropy = -383.58563879 energy(sigma->0) = -383.55957776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.7880720E-04 (-0.2499040E-06)
number of electron 183.9999969 magnetization
augmentation part 6.1486465 magnetization
Broyden mixing:
rms(total) = 0.15981E-03 rms(broyden)= 0.15872E-03
rms(prec ) = 0.19197E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7235
8.6157 5.4646 2.9876 2.4749 1.9240 1.6921 1.6921 1.0861 1.0861 1.1847
1.1847 1.2274 1.2274 0.9966 0.9966 0.9032 0.9032 0.8987 0.8515 0.8515
0.7538 0.3346 0.3040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.56492122
-Hartree energ DENC = -20599.12246804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09365876
PAW double counting = 18933.45654417 -18788.98175231
entropy T*S EENTRO = 0.03910264
eigenvalues EBANDS = -2152.83833809
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54662606 eV
energy without entropy = -383.58572870 energy(sigma->0) = -383.55966027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.4636173E-04 (-0.1932018E-06)
number of electron 183.9999969 magnetization
augmentation part 6.1486399 magnetization
Broyden mixing:
rms(total) = 0.28694E-03 rms(broyden)= 0.28585E-03
rms(prec ) = 0.31924E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7665
8.7241 5.5940 2.9269 2.6448 2.4566 2.4566 1.3325 1.3325 1.4477 1.1016
1.1016 1.1379 1.1379 1.0664 1.0664 0.9122 0.9122 1.0713 0.8710 0.8710
0.7542 0.8379 0.3346 0.3040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.56492122
-Hartree energ DENC = -20599.13221669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09392200
PAW double counting = 18933.48440937 -18789.00959494
entropy T*S EENTRO = 0.03911691
eigenvalues EBANDS = -2152.82893590
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54667242 eV
energy without entropy = -383.58578933 energy(sigma->0) = -383.55971139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.4767468E-04 (-0.1709241E-06)
number of electron 183.9999969 magnetization
augmentation part 6.1486339 magnetization
Broyden mixing:
rms(total) = 0.90684E-04 rms(broyden)= 0.88993E-04
rms(prec ) = 0.10309E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7900
8.9354 6.0775 4.0136 2.5576 2.5576 1.4736 1.4736 1.5305 1.5305 1.0956
1.0956 1.4200 1.1535 1.1535 0.3040 0.3346 0.9174 0.9174 1.0128 1.0128
0.8616 0.8616 0.7530 0.8530 0.8530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.56492122
-Hartree energ DENC = -20599.13800665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09395729
PAW double counting = 18933.54254419 -18789.06775783
entropy T*S EENTRO = 0.03909754
eigenvalues EBANDS = -2152.82318144
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54672010 eV
energy without entropy = -383.58581763 energy(sigma->0) = -383.55975261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.9416182E-05 (-0.7617575E-07)
number of electron 183.9999969 magnetization
augmentation part 6.1486339 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.56492122
-Hartree energ DENC = -20599.13479392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09387993
PAW double counting = 18933.45984164 -18788.98504404
entropy T*S EENTRO = 0.03909455
eigenvalues EBANDS = -2152.82633448
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54672951 eV
energy without entropy = -383.58582406 energy(sigma->0) = -383.55976103
--------------------------------------------------------------------------------------------------------
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 -57.6035 2 -57.5229 3 -57.9203 4 -57.7044 5 -57.6327
6 -58.0379 7 -93.1676 8 -93.4788 9 -93.2727 10 -92.9863
11 -92.9415 12 -93.2454 13 -93.6037 14 -93.2815 15 -93.0165
16 -93.1537 17 -79.4719 18 -79.9031 19 -80.4100 20 -80.1710
21 -79.5629 22 -79.9199 23 -80.5188 24 -80.2942 25 -72.1471
26 -72.3330 27 -72.4741 28 -72.1410 29 -72.6444 30 -72.3731
31 -41.7060 32 -41.6260 33 -43.5268 34 -41.3330 35 -41.2799
36 -41.3671 37 -41.7149 38 -41.7304 39 -41.6830 40 -44.7632
41 -44.5931 42 -40.0312 43 -39.9333 44 -39.9920 45 -39.9849
46 -39.8994 47 -39.9766 48 -43.0458 49 -43.0648 50 -43.1692
51 -43.1881 52 -41.8303 53 -41.7341 54 -43.6402 55 -41.4572
56 -41.3952 57 -41.4705 58 -41.8215 59 -41.8724 60 -41.8049
61 -44.8307 62 -44.7324 63 -40.0517 64 -40.0095 65 -40.0870
66 -40.0646 67 -40.0923 68 -40.1337 69 -43.3485 70 -43.3163
71 -43.0970 72 -43.1139
E-fermi : -5.3225 XC(G=0): -1.0457 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0791 2.00000
2 -24.9237 2.00000
3 -24.5133 2.00000
4 -24.4194 2.00000
5 -24.2601 2.00000
6 -24.1986 2.00000
7 -23.7329 2.00000
8 -23.6743 2.00000
9 -20.8300 2.00000
10 -20.6599 2.00000
11 -20.5310 2.00000
12 -20.4759 2.00000
13 -19.7887 2.00000
14 -19.7080 2.00000
15 -17.3303 2.00000
16 -17.2167 2.00000
17 -16.8337 2.00000
18 -16.7340 2.00000
19 -16.4362 2.00000
20 -16.3474 2.00000
21 -13.7455 2.00000
22 -13.7280 2.00000
23 -13.4644 2.00000
24 -13.3336 2.00000
25 -13.0069 2.00000
26 -12.9524 2.00000
27 -12.5471 2.00000
28 -12.4192 2.00000
29 -12.4063 2.00000
30 -12.3205 2.00000
31 -11.8233 2.00000
32 -11.7465 2.00000
33 -11.7245 2.00000
34 -11.5897 2.00000
35 -11.5130 2.00000
36 -11.4604 2.00000
37 -10.7192 2.00000
38 -10.6201 2.00000
39 -10.3214 2.00000
40 -10.2186 2.00000
41 -10.0357 2.00000
42 -9.9805 2.00000
43 -9.8860 2.00000
44 -9.8020 2.00000
45 -9.7947 2.00000
46 -9.7694 2.00000
47 -9.7018 2.00000
48 -9.6185 2.00000
49 -9.5629 2.00000
50 -9.4998 2.00000
51 -9.3682 2.00000
52 -9.3259 2.00000
53 -9.2877 2.00000
54 -9.1725 2.00000
55 -9.1654 2.00000
56 -9.1026 2.00000
57 -8.8430 2.00000
58 -8.7992 2.00000
59 -8.7470 2.00000
60 -8.7101 2.00000
61 -8.6320 2.00000
62 -8.4777 2.00000
63 -8.3113 2.00000
64 -8.2470 2.00000
65 -8.2172 2.00000
66 -8.1394 2.00000
67 -8.0273 2.00000
68 -8.0232 2.00000
69 -7.8616 2.00000
70 -7.7875 2.00000
71 -7.7358 2.00000
72 -7.5482 2.00000
73 -7.4844 2.00000
74 -7.3955 2.00000
75 -7.3188 2.00000
76 -7.2388 2.00000
77 -7.2026 2.00000
78 -7.1206 2.00000
79 -7.0893 2.00000
80 -7.0059 2.00000
81 -6.8806 2.00000
82 -6.8453 2.00000
83 -6.7188 2.00000
84 -6.6727 2.00000
85 -6.2553 2.00000
86 -6.2391 2.00000
87 -6.0485 2.00000
88 -6.0253 2.00001
89 -5.8200 2.00245
90 -5.5494 2.06811
91 -5.5049 2.02687
92 -5.4577 1.90256
93 -0.9372 -0.00000
94 -0.7477 -0.00000
95 -0.5334 -0.00000
96 -0.4572 -0.00000
97 -0.2937 -0.00000
98 -0.2690 -0.00000
99 -0.1180 -0.00000
100 -0.0635 -0.00000
101 0.0291 0.00000
102 0.1934 0.00000
103 0.2220 0.00000
104 0.2432 0.00000
105 0.2924 0.00000
106 0.3467 0.00000
107 0.3915 0.00000
108 0.4317 0.00000
109 0.4636 0.00000
110 0.4740 0.00000
111 0.5228 0.00000
112 0.5846 0.00000
113 0.6006 0.00000
114 0.6582 0.00000
115 0.7058 0.00000
116 0.7147 0.00000
117 0.7419 0.00000
118 0.7707 0.00000
119 0.8014 0.00000
120 0.8240 0.00000
121 0.8479 0.00000
122 0.8721 0.00000
123 0.9173 0.00000
124 0.9217 0.00000
125 0.9909 0.00000
126 1.0143 0.00000
127 1.0608 0.00000
128 1.0650 0.00000
129 1.0901 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.181 13.538 0.000 -0.003 -0.001 -0.001 0.010 0.004
13.538 18.002 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.317 -0.002 0.003 8.447 0.005 -0.005
-0.003 -0.004 -0.002 -4.313 -0.001 0.005 8.440 0.002
-0.001 -0.002 0.003 -0.001 -4.313 -0.005 0.002 8.441
-0.001 -0.001 8.447 0.005 -0.005 -18.665 -0.009 0.010
0.010 0.014 0.005 8.440 0.002 -0.009 -18.651 -0.004
0.004 0.006 -0.005 0.002 8.441 0.010 -0.004 -18.652
total augmentation occupancy for first ion, spin component: 1
7.263 -3.079 0.019 -0.194 -0.116 0.002 -0.030 -0.018
-3.079 1.331 -0.014 0.156 0.085 -0.001 0.017 0.010
0.019 -0.014 1.592 -0.005 0.003 0.136 0.005 -0.006
-0.194 0.156 -0.005 1.600 -0.007 0.005 0.128 0.002
-0.116 0.085 0.003 -0.007 1.592 -0.006 0.002 0.128
0.002 -0.001 0.136 0.005 -0.006 0.012 0.001 -0.001
-0.030 0.017 0.005 0.128 0.002 0.001 0.011 0.000
-0.018 0.010 -0.006 0.002 0.128 -0.001 0.000 0.011
------------------------ 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 2997.14298 5397.90599 5866.50346 961.16996 1028.88998 -825.67895
Hartree 5088.41447 7419.45025 8091.25453 728.07378 866.46519 -786.55506
E(xc) -724.01420 -723.56686 -724.02736 0.72276 0.40452 0.00919
Local -10066.58828-14779.58612-15962.13666 -1646.76570 -1882.38776 1624.77340
n-local -63.52116 -63.56096 -66.41951 0.23093 0.51759 1.12911
augment 10.08246 9.30893 11.92745 -2.13099 -0.59506 -0.49833
Kinetic 2734.11894 2716.12543 2758.81239 -41.17981 -13.04424 -13.11301
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.6020515 -11.1605953 -11.3229502 0.1209301 0.2502149 0.0663465
in kB -2.0653938 -1.9868059 -2.0157082 0.0215279 0.0445432 0.0118110
external PRESSURE = -2.0226360 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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0.167E+02 0.293E+02 0.111E+03 -.199E+02 -.301E+02 -.118E+03 0.317E+01 0.805E+00 0.764E+01 -.115E-04 0.190E-04 0.401E-05
-.553E+02 0.218E+02 -.396E+02 0.566E+02 -.230E+02 0.421E+02 -.136E+01 0.126E+01 -.249E+01 -.467E-04 0.127E-03 -.115E-04
-.680E+02 0.237E+01 0.333E+02 0.699E+02 -.239E+01 -.357E+02 -.197E+01 0.209E-01 0.237E+01 -.661E-04 0.749E-04 0.948E-04
0.119E+02 -.502E+02 -.262E+02 -.136E+02 0.527E+02 0.264E+02 0.168E+01 -.255E+01 -.270E+00 0.110E-03 -.119E-03 -.411E-04
0.275E+01 0.150E+02 -.515E+02 -.379E+01 -.172E+02 0.534E+02 0.103E+01 0.220E+01 -.195E+01 0.776E-04 0.870E-04 -.104E-03
0.264E+02 -.304E+02 0.109E+01 -.293E+02 0.304E+02 -.852E+00 0.299E+01 0.235E-01 -.247E+00 0.968E-04 -.330E-04 0.350E-04
-.226E+02 -.633E+02 0.625E+00 0.236E+02 0.662E+02 -.934E-01 -.102E+01 -.285E+01 -.548E+00 0.427E-05 -.125E-03 0.553E-04
0.209E+02 0.343E+02 0.652E+02 -.245E+02 -.397E+02 -.685E+02 0.354E+01 0.538E+01 0.325E+01 -.337E-05 0.248E-04 0.678E-04
-.883E+02 -.239E+02 0.530E+02 0.949E+02 0.245E+02 -.556E+02 -.666E+01 -.581E+00 0.262E+01 -.516E-04 -.123E-04 0.875E-04
-.774E+02 0.421E+02 -.378E+02 0.819E+02 -.474E+02 0.398E+02 -.449E+01 0.523E+01 -.200E+01 -.328E-03 0.283E-03 -.160E-03
-.664E+02 -.724E+02 0.138E+02 0.700E+02 0.780E+02 -.166E+02 -.356E+01 -.558E+01 0.279E+01 -.276E-03 -.355E-03 0.124E-03
-----------------------------------------------------------------------------------------------
-.432E+02 0.222E+02 0.925E+02 -.512E-12 -.469E-12 0.338E-12 0.431E+02 -.222E+02 -.925E+02 0.761E-02 0.120E-02 0.359E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.47768 11.19728 6.32453 0.008990 0.003029 -0.007887
10.85598 9.01811 8.52134 -0.000608 -0.004377 0.000341
13.60750 10.88855 6.16750 0.000183 0.000130 -0.002858
17.78109 6.45554 4.65356 0.000145 0.003944 0.001508
15.85977 7.30144 6.95745 -0.000499 0.002236 -0.003179
15.47534 4.46125 4.03097 -0.000606 -0.001458 0.002544
9.90551 10.53670 7.99015 -0.012883 -0.011181 -0.004619
12.13428 12.04046 6.26069 -0.018046 -0.007165 0.003131
6.74756 10.20963 8.33008 -0.007642 -0.015287 0.002068
5.07896 8.54952 10.17984 0.001404 0.011435 -0.005747
6.62798 7.23522 7.84169 -0.005345 0.010388 -0.003041
17.63751 7.12662 6.40820 -0.003211 -0.008484 -0.001753
17.30222 4.67392 4.38509 -0.002074 -0.001951 -0.000774
19.62919 9.52406 6.91344 0.004206 -0.004700 0.009118
19.35517 11.69746 8.97467 0.136227 0.052437 0.053425
18.44574 12.21823 6.13211 -0.057080 0.009279 0.150725
10.00438 11.74232 9.11882 0.011631 0.013231 0.003812
8.31809 10.09894 7.87058 0.010062 0.003993 -0.003017
12.18405 12.92663 7.68796 0.010885 0.004213 0.008918
12.14431 13.06157 4.94604 0.018537 0.011078 -0.002313
18.49608 6.14506 7.42895 -0.002958 0.015981 0.001465
18.31707 8.62768 6.48344 0.002800 0.007830 -0.001788
17.76187 3.90119 5.79879 0.003668 0.006838 0.000612
18.19358 3.93340 3.18697 0.006453 0.000799 0.012466
6.15986 8.63500 8.80184 0.000402 0.006911 -0.001179
6.66407 7.48554 6.13834 0.011224 0.004759 0.001906
3.65359 9.51638 10.07257 0.008469 0.009320 0.013393
19.16412 11.14531 7.31968 -0.028204 -0.001287 -0.087721
18.77883 11.83317 4.48904 0.076903 -0.019720 -0.069551
20.94307 12.09426 9.52030 -0.091322 -0.029966 0.005118
10.46474 10.38881 5.57374 -0.000878 -0.001486 0.001167
9.72924 11.94023 5.99445 -0.001149 -0.006609 0.001259
10.71760 12.38580 8.92303 -0.010737 -0.012257 0.000666
10.75624 8.19801 7.79398 -0.000144 -0.001737 0.002646
10.47608 8.65692 9.48902 0.001226 -0.001531 0.000721
11.92730 9.23805 8.64547 -0.001941 0.000414 -0.000670
14.56100 11.44107 6.15599 0.003956 0.003152 0.001876
13.56560 10.27638 5.25331 0.002809 -0.003741 -0.003933
13.63638 10.20482 7.02895 -0.002672 0.002213 0.000700
12.93985 13.51540 7.84211 -0.012222 -0.003678 -0.003065
12.99484 13.23383 4.51249 -0.018390 -0.003525 0.004059
6.57604 11.12322 9.50004 -0.001654 0.000546 -0.001326
5.98374 10.74161 7.16409 -0.003432 0.001841 -0.003963
4.69280 7.11543 10.30205 0.000294 -0.003188 0.004921
5.77057 9.03643 11.40809 0.001882 0.002800 0.001566
8.00574 6.80171 8.21556 0.001491 -0.003106 -0.004859
5.63395 6.16728 8.14682 -0.000443 -0.003399 -0.001579
7.45806 7.96355 5.71869 -0.008859 -0.001420 0.000707
5.80979 7.69703 5.62807 -0.003822 0.006006 -0.004744
3.64821 10.46867 10.42837 0.002509 -0.006323 -0.005299
2.97397 9.39683 9.32583 -0.001887 0.001036 -0.001022
17.19844 7.09078 3.96433 0.000995 0.000280 -0.000489
18.84088 6.55802 4.35971 0.001750 0.000081 -0.000735
18.45008 5.20269 7.16614 0.000568 -0.010710 -0.004559
15.28568 7.96125 6.28925 -0.000480 0.003813 -0.000237
15.82294 7.73013 7.97043 -0.001844 0.001237 0.000851
15.35606 6.32322 6.99261 -0.001274 0.002130 -0.004282
15.19609 3.39883 3.96125 0.004046 -0.000877 0.003140
15.19758 4.94436 3.08038 -0.002270 -0.003054 0.004551
14.86273 4.91906 4.82226 0.000807 -0.004052 0.002426
17.84241 2.93443 5.76487 0.008357 -0.003144 -0.002271
17.79812 3.85385 2.30595 -0.003853 0.000867 -0.012729
20.28941 8.94855 8.12286 0.002622 -0.001298 -0.001811
20.58024 9.51590 5.76323 -0.001409 0.001924 -0.004319
18.53309 12.93991 9.07420 -0.013830 0.007374 -0.007886
18.86761 10.63875 9.90030 -0.014125 -0.026040 0.004829
16.95254 12.20241 6.24922 0.027341 0.003991 -0.006826
18.95620 13.59471 6.40473 0.002226 -0.006051 -0.016415
18.28759 11.06501 4.03948 -0.036554 -0.019588 -0.022211
19.72755 11.90364 4.12586 -0.016928 0.001400 0.009534
21.58322 11.34981 9.78742 0.002398 0.006648 -0.005163
21.45032 12.87570 9.11203 0.013811 0.006802 -0.000343
-----------------------------------------------------------------------------------
total drift: 0.001148 0.028402 0.004779
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5467295123 eV
energy without entropy= -383.5858240584 energy(sigma->0) = -383.55976103
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.494 0.013 2.178
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.672 1.491 0.013 2.176
5 0.672 1.504 0.017 2.194
6 0.672 1.504 0.017 2.192
7 0.666 0.959 0.334 1.960
8 0.672 0.959 0.317 1.948
9 0.674 0.965 0.272 1.911
10 0.678 0.982 0.237 1.897
11 0.679 0.981 0.235 1.895
12 0.667 0.959 0.334 1.960
13 0.672 0.958 0.318 1.948
14 0.674 0.967 0.273 1.914
15 0.678 0.982 0.238 1.898
16 0.679 0.979 0.239 1.897
17 1.244 2.947 0.010 4.202
18 1.233 2.980 0.004 4.217
19 1.243 2.949 0.010 4.201
20 1.246 2.942 0.011 4.199
21 1.245 2.947 0.011 4.202
22 1.235 2.974 0.005 4.214
23 1.242 2.951 0.010 4.203
24 1.245 2.944 0.010 4.200
25 0.976 2.190 0.006 3.171
26 0.963 2.237 0.014 3.214
27 0.962 2.238 0.014 3.213
28 0.974 2.199 0.006 3.178
29 0.963 2.236 0.014 3.214
30 0.963 2.235 0.014 3.212
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
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 0.161 0.002 0.000 0.163
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.164
40 0.154 0.006 0.000 0.161
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 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
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 0.161 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 0.161
54 0.149 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 0.152 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.152
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.77 3.04 91.91
total amount of memory used by VASP MPI-rank0 1508450. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7972. 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): 308.417
User time (sec): 303.610
System time (sec): 4.807
Elapsed time (sec): 308.638
Maximum memory used (kb): 2899824.
Average memory used (kb): N/A
Minor page faults: 245660
Major page faults: 0
Voluntary context switches: 4789